,id,SMILES,InChI,solubilityAqSolPred,molecularSurface,reactionFieldEnergy,solventAccessSurface,cavityEnergy,gasEnergy,gasHomo,gasLumo,solutionEnergy,solutionHomo,solutionLumo,nuclearRepulsionEnergy,optGasEnergy,optGasHomo,optGasLumo
0,1,O=C1CC(=O)C=C1,MCFZBCCYOPSZLG-UHFFFAOYSA-N,-0.487,115.6601,-15.48447,255.66026,3.94214,-342.98348,-0.22094,-0.14505,-342.99789,-0.22923,-0.14468,265.212553151,-342.98347,-0.22092,-0.14506
1,2,O=C1CC(=O)C(O)=C1O,FGTVOMHLQDTQAT-UHFFFAOYSA-N,-0.241,125.11465,-21.36507,269.30579,4.05413,-493.31815,-0.23172,-0.13152,-493.3384,-0.23053,-0.1324,432.901603,-493.31817,-0.23173,-0.1315
2,3,O=C1CC(=O)C(F)=C1F,FXAKRDFRFAQBST-UHFFFAOYSA-N,-0.587,129.33674,-14.25354,276.86728,4.11618,-541.28457,-0.24345,-0.15429,-541.29696,-0.24752,-0.15148,426.523853183,-541.28462,-0.24344,-0.15428
3,4,O=C1CC(=O)C=C1N,GHKGYEOOXHAWTF-UHFFFAOYSA-N,-0.9,125.22596,-23.59446,270.92754,4.06744,-398.30573,-0.20462,-0.12051,-398.32978,-0.22211,-0.12421,343.875484516,-398.30572,-0.20459,-0.12051
4,5,O=C1CC(=O)C(=C1)S(=O)(=O)O,GMEKTKJXSCDXIY-UHFFFAOYSA-N,-0.631,161.18676,-21.90488,325.31154,4.51375,-966.39949,-0.25378,-0.17946,-966.42047,-0.24742,-0.16766,736.169479381,-966.39948,-0.25377,-0.17943
5,6,O=C1CC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O,HEZIYSDGPWCXHN-UHFFFAOYSA-N,-0.615,200.93677,-31.01623,381.40272,4.97408,-1589.79664,-0.25461,-0.18868,-1589.82871,-0.25097,-0.18098,1402.620631903,-1589.79662,-0.25465,-0.1887
6,7,O=C1CC(=O)C=C1O,HLLPEXXYFOWVMA-UHFFFAOYSA-N,-0.266,120.26761,-19.04049,261.95217,3.99378,-418.154,-0.22244,-0.13864,-418.17185,-0.23286,-0.1379,344.214123682,-418.15398,-0.22249,-0.13863
7,8,O=C1CC(=O)C=C1C(=O)O,MGARJHAIVFZUBV-UHFFFAOYSA-N,-0.915,139.62266,-23.47024,292.05835,4.24085,-531.37863,-0.24711,-0.17851,-531.39996,-0.24384,-0.16966,490.744553132,-531.37859,-0.24709,-0.17852
8,9,O=C1CC(=O)C(N)=C1N,PZPAIYYSRPVTRA-UHFFFAOYSA-N,-1.206,134.63754,-28.15904,284.26639,4.17691,-453.61528,-0.18594,-0.10084,-453.64414,-0.18403,-0.11033,431.984602672,-453.61525,-0.18594,-0.10082
9,10,O=C1CC(=O)C(C(=O)O)=C1C(=O)O,QLGSJNWSAMBDMI-UHFFFAOYSA-N,-0.966,160.26689,-28.36543,320.82156,4.47691,-719.76676,-0.25211,-0.19523,-719.79353,-0.24906,-0.18584,781.659874917,-719.76676,-0.25211,-0.19524
10,11,O=C1CC(=O)C=C1F,XVCHEZRSXGJYDT-UHFFFAOYSA-N,-0.524,122.56845,-15.19324,266.56851,4.03166,-442.1373,-0.23178,-0.14933,-442.15106,-0.23816,-0.14749,340.45465297,-442.13733,-0.23178,-0.14933
11,12,C1C(O)=CC=C1O,KTSNTVHLCKKPFE-UHFFFAOYSA-N,0.025,117.92728,-21.62047,259.68654,3.97518,-344.15995,-0.15143,-0.0362,-344.17889,-0.1601,-0.04252,284.551481509,-344.15998,-0.15141,-0.03619
12,13,C1C(O)=C(C(=O)O)C(=C1O)C(=O)O,AEVQXUUICHCAGT-UHFFFAOYSA-N,-0.867,159.96315,-36.04717,320.23222,4.47207,-720.9837,-0.20239,-0.11279,-721.02021,-0.20035,-0.10352,815.101906352,-720.98372,-0.20238,-0.11279
13,14,C1C(O)=C(S(=O)(=O)O)C=C1O,AGBVDEPBWPZZAX-UHFFFAOYSA-N,-0.225,162.59179,-29.46586,327.48068,4.53156,-967.59249,-0.18426,-0.07844,-967.62153,-0.18412,-0.07587,764.270543055,-967.59251,-0.18428,-0.0785
14,15,C1C(O)=CC(N)=C1O,FFVDMIBFOXULTA-UHFFFAOYSA-N,-0.681,128.51169,-28.67951,276.32682,4.11175,-399.45334,-0.12211,-0.02813,-399.47987,-0.13572,-0.03158,362.798553246,-399.45331,-0.12211,-0.02811
15,16,C1C(O)=C(O)C(O)=C1O,GESQDUURIFFZPE-UHFFFAOYSA-N,-0.461,129.33909,-32.41291,277.13722,4.1184,-494.4639,-0.13747,-0.04181,-494.49374,-0.14797,-0.038,451.863736412,-494.46388,-0.13746,-0.04178
16,17,C1C(O)=C(F)C=C1O,LLYKNQJBRVSOKM-UHFFFAOYSA-N,-0.499,124.8009,-20.53777,269.85261,4.05862,-443.31224,-0.15775,-0.04141,-443.33022,-0.16346,-0.0438,360.819217288,-443.31225,-0.15774,-0.0414
17,18,C1C(O)=C(C(=O)O)C=C1O,MNUWTZMSGDEDDZ-UHFFFAOYSA-N,-0.556,141.53259,-26.8621,296.50627,4.27736,-532.58074,-0.17347,-0.07996,-532.6037,-0.17872,-0.08681,517.256443617,-532.58075,-0.17349,-0.07997
18,19,C1C(O)=C(S(=O)(=O)O)C(=C1O)S(=O)(=O)O,RCUUZWDAGMRRAN-UHFFFAOYSA-N,-0.468,193.11036,-24.43795,367.4969,4.85996,-1591.03756,-0.21783,-0.10533,-1591.05982,-0.20914,-0.09248,1464.903355833,-1591.03758,-0.21786,-0.10533
19,20,C1C(O)=C(N)C(N)=C1O,VJTKQVDLWNVEDZ-UHFFFAOYSA-N,-0.748,138.16662,-35.05023,289.8882,4.22304,-454.74444,-0.10948,-0.03322,-454.77804,-0.12528,-0.03079,451.519451592,-454.74433,-0.10947,-0.03319
20,21,C1C(O)=C(O)C=C1O,ZLIRVDGVFIQXDS-UHFFFAOYSA-N,0.002,123.72936,-29.36602,268.35662,4.04634,-419.31065,-0.14073,-0.03431,-419.33728,-0.15156,-0.03859,362.738166235,-419.31066,-0.14073,-0.03429
21,22,C1C(O)=C(F)C(F)=C1O,ZTOCSLJYDBWROP-UHFFFAOYSA-N,-0.925,131.51478,-18.9369,279.73994,4.13976,-542.45954,-0.16522,-0.04581,-542.47592,-0.16777,-0.04303,447.914268486,-542.45957,-0.16521,-0.04579
22,23,O=C1NC(=O)C=C1,PEEHTFAAVSWFBL-UHFFFAOYSA-N,-0.533,111.49596,-17.192,248.80852,3.88591,-359.05176,-0.24007,-0.14491,-359.07028,-0.24983,-0.14548,271.117981694,-359.05175,-0.23992,-0.14491
23,24,O=C1NC(=O)C=C1F,BKTAWDAUXDVFMU-UHFFFAOYSA-N,-0.356,118.49085,-16.58928,260.55128,3.98228,-458.20251,-0.25169,-0.14779,-458.22012,-0.25893,-0.14699,346.552238464,-458.20252,-0.25169,-0.14779
24,25,O=C1NC(=O)C(=C1)S(=O)(=O)O,BYKGZWMDFQXYHG-UHFFFAOYSA-N,-0.966,157.29051,-23.50291,319.63432,4.46716,-982.46605,-0.27254,-0.17886,-982.49139,-0.26652,-0.16804,743.144675714,-982.46606,-0.27252,-0.17887
25,26,O=C1NC(=O)C(C(=O)O)=C1C(=O)O,HVOZDRXTDYWFOA-UHFFFAOYSA-N,-1.155,156.4219,-30.90352,315.30253,4.43161,-735.83529,-0.25619,-0.19934,-735.8673,-0.26313,-0.18984,787.596466611,-735.83534,-0.25617,-0.19934
26,27,O=C1NC(=O)C(=C1)O,MFWGCJNCNXVCGU-UHFFFAOYSA-N,-0.505,116.23673,-20.5115,256.1782,3.94639,-434.21809,-0.24586,-0.13453,-434.2398,-0.24194,-0.1357,350.074201158,-434.21806,-0.24583,-0.13452
27,28,O=C1NC(=O)C(=C1)C(=O)O,NGXJXICIZGSUPN-UHFFFAOYSA-N,-1.013,135.6776,-25.25011,285.78044,4.18933,-547.44638,-0.25614,-0.17895,-547.4723,-0.26276,-0.17052,497.048184958,-547.44637,-0.25605,-0.17897
28,29,O=C1NC(=O)C(O)=C1O,RKTMDCWOSHFYMP-UHFFFAOYSA-N,-0.385,122.4115,-29.33724,266.20778,4.0287,-509.36818,-0.21854,-0.12756,-509.39892,-0.2151,-0.13262,436.737620529,-509.36816,-0.21851,-0.12758
29,30,O=C1NC(=O)C(=C1)N,TUZVMPXGFZSNBG-UHFFFAOYSA-N,-0.912,121.17666,-25.05841,264.59451,4.01546,-414.3705,-0.21764,-0.11529,-414.39816,-0.21213,-0.12056,349.841478993,-414.37048,-0.21764,-0.11526
30,31,O=C1NC(=O)C(N)=C1N,TWZLNDBZJIVZDI-UHFFFAOYSA-N,-1.04,131.07133,-29.18072,278.65411,4.13085,-469.66884,-0.16872,-0.10217,-469.69972,-0.16604,-0.1135,437.100658809,-469.66883,-0.1687,-0.10217
31,32,O=C1NC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O,VSNHRONTIJLRLP-UHFFFAOYSA-N,-0.759,194.54109,-27.11356,369.75322,4.87848,-1605.87145,-0.28551,-0.20114,-1605.90128,-0.27587,-0.18846,1414.08377837,-1605.87141,-0.28547,-0.20114
32,33,O=C1NC(=O)C(F)=C1F,WGEANPDRAHQNMF-UHFFFAOYSA-N,-0.38,125.4773,-15.51013,272.14624,4.07744,-557.34549,-0.26325,-0.15278,-557.36159,-0.26094,-0.15046,432.217258798,-557.34555,-0.26327,-0.15278
33,34,Oc1[nH]c(O)cc1,RDUFWJSALXDELV-UHFFFAOYSA-N,-0.178,113.81334,-25.85671,253.69321,3.926,-360.21538,-0.14806,-0.02812,-360.24033,-0.15852,-0.02086,290.851914999,-360.21538,-0.14807,-0.02812
34,35,Oc1[nH]c(O)cc1O,AABUMLBBOGWWER-UHFFFAOYSA-N,-0.384,120.02064,-30.11008,264.00146,4.0106,-435.36153,-0.14474,-0.03384,-435.39325,-0.15533,-0.02995,368.889952164,-435.36153,-0.14474,-0.03385
35,36,Oc1[nH]c(O)cc1F,BAHLNROBMUTFBH-UHFFFAOYSA-N,-0.523,120.86532,-25.17428,264.29932,4.01304,-459.36156,-0.15369,-0.03374,-459.38589,-0.1607,-0.02874,367.078970011,-459.36156,-0.1537,-0.03375
36,37,Oc1[nH]c(O)c(N)c1N,CKVLFOLJZJRCSO-UHFFFAOYSA-N,-0.873,134.77467,-28.89901,285.79163,4.18942,-470.80989,-0.14041,-0.04144,-470.83836,-0.15215,-0.03577,457.342388378,-470.80989,-0.14042,-0.04143
37,38,Oc1[nH]c(O)c(O)c1O,DDWHRDVUDLPZNR-UHFFFAOYSA-N,-0.346,126.14847,-34.32316,273.53143,4.08881,-510.50788,-0.14363,-0.04542,-510.54456,-0.15414,-0.04132,457.04688518,-510.50789,-0.14367,-0.04541
38,39,Oc1[nH]c(O)cc1C(=O)O,IBWVJGRTLHBLOF-UHFFFAOYSA-N,-0.858,137.47651,-31.10011,290.30235,4.22644,-548.63816,-0.17208,-0.05523,-548.66761,-0.17827,-0.06592,524.164323024,-548.63818,-0.1721,-0.05521
39,40,Oc1[nH]c(O)c(C(=O)O)c1C(=O)O,POKLYUAFZQJBCO-UHFFFAOYSA-N,-1.219,156.62642,-35.12495,315.16099,4.43045,-737.05711,-0.1969,-0.09239,-737.09116,-0.19841,-0.09004,821.520624374,-737.05711,-0.19692,-0.09241
40,41,Oc1[nH]c(O)cc1S(=O)(=O)O,SANLSAHWXLNYEU-UHFFFAOYSA-N,-0.358,158.75705,-33.42262,322.07247,4.48717,-983.65269,-0.18493,-0.0459,-983.68621,-0.18434,-0.04866,772.318755019,-983.65268,-0.18494,-0.04588
41,42,Oc1[nH]c(O)c(F)c1F,WEWQBYWNWVSGIO-UHFFFAOYSA-N,-0.439,127.76909,-23.86235,274.05666,4.09312,-558.50256,-0.16084,-0.04795,-558.52551,-0.1643,-0.04565,453.891423204,-558.50252,-0.16083,-0.04796
42,43,Oc1[nH]c(O)cc1N,YJNJBERLKSMQMR-UHFFFAOYSA-N,-0.837,124.28326,-27.99676,270.83866,4.06671,-415.51287,-0.14412,-0.03023,-415.53972,-0.15534,-0.02766,369.395328789,-415.51287,-0.14411,-0.03023
43,44,Oc1[nH]c(O)c(S(=O)(=O)O)c1S(=O)(=O)O,YXBNLZGJFMFCGV-UHFFFAOYSA-N,-0.359,189.9404,-29.43942,361.63018,4.81181,-1607.0928,-0.21689,-0.07414,-1607.12259,-0.20782,-0.06836,1470.219402276,-1607.09281,-0.2169,-0.07414
44,45,O=C1SC(=O)C=C1,LBQZAEBNLJHCDD-UHFFFAOYSA-N,-1.012,117.60841,-9.92648,257.74918,3.95929,-701.74582,-0.24861,-0.1623,-701.7538,-0.25529,-0.16101,325.969432444,-701.7458,-0.2486,-0.16231
45,46,O=C1SC(=O)C(F)=C1F,CINLICWHZBQURB-UHFFFAOYSA-N,-0.914,131.07391,-7.25447,278.20781,4.12718,-900.0395,-0.26974,-0.17166,-900.0438,-0.26163,-0.16789,504.514874707,-900.03954,-0.26973,-0.17169
46,47,O=C1SC(=O)C(=C1)N,CXTJONPNYGHJKK-UHFFFAOYSA-N,-1.352,127.05147,-17.64973,272.76208,4.08249,-757.06655,-0.22798,-0.13429,-757.08442,-0.22241,-0.13734,412.67330906,-757.06653,-0.22798,-0.13429
47,48,O=C1SC(=O)C(=C1)C(=O)O,GNFOXAPEWQZZLL-UHFFFAOYSA-N,-1.222,141.35342,-16.87645,293.56597,4.25323,-890.1378,-0.26422,-0.19261,-890.15171,-0.26723,-0.18268,571.276733713,-890.13778,-0.26416,-0.19261
48,49,O=C1SC(=O)C(N)=C1N,HLPMVGCRLNKSHZ-UHFFFAOYSA-N,-1.613,136.29897,-21.87801,285.97374,4.19092,-812.36801,-0.18493,-0.12088,-812.39052,-0.18071,-0.12937,508.730583335,-812.368,-0.18488,-0.12098
49,50,O=C1SC(=O)C(=C1)O,IFKCAGNCTPPLPH-UHFFFAOYSA-N,-0.508,122.10093,-12.45422,264.41277,4.01397,-776.91411,-0.25343,-0.1531,-776.92449,-0.24832,-0.15216,413.382699191,-776.91407,-0.25344,-0.15308
50,51,O=C1SC(=O)C(F)=C1,LGDLKYLTCMPJKU-UHFFFAOYSA-N,-1.06,124.38511,-8.91561,268.43333,4.04697,-800.89619,-0.25887,-0.16591,-800.90264,-0.26184,-0.16343,409.986241954,-800.89614,-0.25883,-0.1659
51,52,O=C1SC(=O)C(C(=O)O)=C1C(=O)O,OMUTVOCQJHSMBJ-UHFFFAOYSA-N,-1.39,165.10162,-25.95516,329.50411,4.54816,-1078.51752,-0.2567,-0.18948,-1078.54103,-0.2613,-0.18614,879.535078084,-1078.51758,-0.25674,-0.18949
52,53,O=C1SC(=O)C(=C1)S(=O)(=O)O,XHJYYCSQMJTXQN-UHFFFAOYSA-N,-0.698,162.95316,-15.50521,327.17821,4.52907,-1325.15772,-0.27572,-0.19153,-1325.17157,-0.26914,-0.1806,831.887711853,-1325.15768,-0.27576,-0.19154
53,54,O=C1SC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O,XMUPBSYMLJWYTR-UHFFFAOYSA-N,-0.613,196.47126,-18.35533,372.11829,4.89789,-1948.55941,-0.27534,-0.20971,-1948.57655,-0.26851,-0.19756,1551.170994703,-1948.55934,-0.27536,-0.20977
54,55,O=C1SC(=O)C(O)=C1O,YTLDXQPEUPDKCR-UHFFFAOYSA-N,-0.522,128.03909,-19.86644,274.24782,4.09469,-852.06573,-0.23032,-0.14707,-852.08434,-0.22571,-0.14967,508.761716148,-852.06566,-0.23032,-0.14706
55,56,Oc1sc(O)cc1,VORJRCZQADWAQU-UHFFFAOYSA-N,-0.156,119.25799,-18.64584,261.17628,3.98741,-702.91599,-0.16777,-0.03436,-702.93515,-0.17578,-0.03792,350.980088294,-702.91608,-0.16778,-0.03436
56,57,Oc1sc(O)c(c1)O,BADJFXHEOBPKRP-UHFFFAOYSA-N,-0.654,125.46001,-21.94053,272.02146,4.07641,-778.06547,-0.17128,-0.04577,-778.09,-0.1796,-0.04535,437.288130306,-778.06551,-0.17129,-0.04579
57,58,Oc1sc(O)c(c1)S(=O)(=O)O,CTDMHOFQUWMADF-UHFFFAOYSA-N,-0.293,163.97946,-23.11352,329.9134,4.55152,-1326.3483,-0.20754,-0.07386,-1326.37323,-0.207,-0.0735,866.398212348,-1326.34829,-0.20756,-0.07387
58,59,Oc1sc(O)c(c1)C(=O)O,CYFCJIWTRXEZIG-UHFFFAOYSA-N,-1.055,143.87531,-29.26729,298.41204,4.293,-891.3155,-0.20421,-0.08332,-891.34766,-0.20021,-0.08932,600.664169998,-891.31554,-0.20425,-0.08331
59,60,Oc1sc(O)c(C(=O)O)c1C(=O)O,HHXTWZYEPJOJGQ-UHFFFAOYSA-N,-1.031,160.86795,-25.55899,321.00677,4.47843,-1079.74418,-0.20831,-0.11024,-1079.77152,-0.20694,-0.1054,921.543079104,-1079.74426,-0.20832,-0.11025
60,61,Oc1sc(O)c(F)c1,KQIBYVFUVYAUQU-UHFFFAOYSA-N,-0.55,125.93533,-16.90305,271.28692,4.07039,-802.06492,-0.17376,-0.04416,-802.08203,-0.1791,-0.04987,436.147855614,-802.06502,-0.17376,-0.04418
61,62,Oc1sc(O)c(N)c1N,OGECASADHQNGEV-UHFFFAOYSA-N,-1.06,139.22166,-24.71866,291.86969,4.2393,-813.51524,-0.1585,-0.04542,-813.5417,-0.16954,-0.03754,534.423990541,-813.51527,-0.1585,-0.04544
62,63,Oc1sc(O)c(c1)N,RHPOCPLWTWYYDC-UHFFFAOYSA-N,-0.973,129.33661,-19.09099,277.64205,4.12254,-758.21552,-0.16278,-0.03805,-758.23567,-0.1722,-0.03805,437.981275829,-758.21555,-0.16278,-0.03806
63,64,Oc1sc(O)c(F)c1F,SYYFNPPWFFGDHJ-UHFFFAOYSA-N,-0.776,132.50207,-14.65284,280.74027,4.14797,-901.20887,-0.1815,-0.05695,-901.22326,-0.1838,-0.05268,532.092380874,-901.20907,-0.18152,-0.05696
64,65,Oc1sc(O)c(O)c1O,VTEMRVJFOHPNBH-UHFFFAOYSA-N,-0.349,130.96532,-24.93368,280.26502,4.14407,-853.21477,-0.16292,-0.05537,-853.24332,-0.17149,-0.04541,534.918892111,-853.21485,-0.16293,-0.05539
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1011,1014,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)C(=O)N2,KTSFSWWBCPLBKR-UHFFFAOYSA-N,-1.479,167.29436,-31.17382,333.04911,4.57726,-662.82594,-0.2184,-0.13389,-662.86163,-0.21917,-0.14054,752.694381914,-710.79793,-0.22482,-0.15064
1012,1015,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)C(=O)N2,KUJHNBIAOWXCGG-UHFFFAOYSA-N,-0.826,177.50362,-32.33805,349.33213,4.71089,-623.10531,-0.19888,-0.11897,-623.14439,-0.2024,-0.13141,749.293281163,-662.82575,-0.2184,-0.13388
1013,1016,Nc1c(N)c(N)c(N)c(c12)C(=O)C(=O)N2,KVPZHJPLRIXNDT-UHFFFAOYSA-N,-3.542,172.46412,-35.60643,340.47559,4.6382,-737.9784,-0.20535,-0.1324,-738.0195,-0.2051,-0.13978,868.813241625,-623.10533,-0.19873,-0.11889
1014,1017,Nc1cc(N)c(N)c(c12)C(=O)C(=O)N2,LAENOZDKPGPAON-UHFFFAOYSA-N,-3.112,202.25019,-27.24982,385.47673,5.00752,-1135.91782,-0.22852,-0.15772,-1135.9474,-0.23614,-0.15903,1117.040162959,-737.97841,-0.20535,-0.1324
1015,1018,Oc1cc(O)c(O)c(c12)C(=O)C(=O)N2,LFSVALJHEQCUGN-UHFFFAOYSA-N,-1.671,177.65899,-33.879,350.11141,4.71728,-623.10705,-0.18856,-0.11828,-623.14754,-0.18694,-0.13172,742.297376921,-1135.9179,-0.22851,-0.15777
1016,1019,Fc1cc(F)cc(c12)C(=O)C(=O)N2,LGOCJGRNNIZUBL-UHFFFAOYSA-N,-1.957,276.42969,-36.69426,488.93716,5.8566,-2382.73779,-0.25034,-0.18675,-2382.77744,-0.24961,-0.17688,2707.35310477,-623.10705,-0.18856,-0.11824
1017,1020,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)C(=O)N2,LKCKOBWFEUNBCZ-UHFFFAOYSA-N,-0.821,185.28563,-36.41217,359.73462,4.79626,-678.4193,-0.19224,-0.10765,-678.4624,-0.19401,-0.1213,865.762713159,-2382.73727,-0.25035,-0.18677
1018,1021,c1ccc(S(=O)(=O)O)c(c12)C(=O)C(=O)N2,LRRPZWKTAQSTPS-UHFFFAOYSA-N,-1.387,177.47489,-37.14836,347.69862,4.69748,-813.13367,-0.19749,-0.13247,-813.17605,-0.19587,-0.13987,989.936622649,-678.41951,-0.1922,-0.1076
1019,1022,Oc1cccc(c12)C(=O)C(=O)N2,LZRMULBVRCNCPX-UHFFFAOYSA-N,-1.731,175.93971,-32.35359,345.30017,4.6778,-623.11013,-0.18206,-0.12257,-623.14778,-0.18225,-0.13293,756.566265432,-813.13364,-0.19747,-0.13249
1020,1023,Nc1c(N)c(N)cc(c12)C(=O)C(=O)N2,MDVLUOFZTZZPEC-UHFFFAOYSA-N,-3.235,169.33055,-34.21764,336.72669,4.60744,-662.81368,-0.20506,-0.13061,-662.85288,-0.20179,-0.14106,743.738903581,-623.11014,-0.18204,-0.12257
1021,1024,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)C(=O)N2,MGDHWUCBPNBIRR-UHFFFAOYSA-N,-1.657,206.44914,-35.93287,392.24169,5.06304,-889.28907,-0.22358,-0.15646,-889.32471,-0.23644,-0.16137,1151.754691399,-662.81328,-0.20509,-0.13057
1022,1025,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)C(=O)N2,MKYOAEBHKSKQDE-UHFFFAOYSA-N,-0.767,248.97044,-37.96542,458.51251,5.60691,-1759.33218,-0.24415,-0.17504,-1759.37359,-0.24654,-0.16872,1789.389579399,-889.28912,-0.22357,-0.15647
1023,1026,c1ccc(N)c(c12)C(=O)C(=O)N2,MQRCEPSCJLYNKO-UHFFFAOYSA-N,-2.278,193.24212,-40.81779,370.75507,4.8867,-733.71448,-0.17427,-0.11151,-733.76201,-0.17537,-0.12529,984.883130119,-1759.33221,-0.24412,-0.17505
1024,1027,c1c(N)ccc(c12)C(=O)C(=O)N2,NAZUFMFAUQMVSJ-UHFFFAOYSA-N,-2.516,185.09937,-37.96973,359.24528,4.79224,-678.40902,-0.17154,-0.11946,-678.45362,-0.17308,-0.13165,864.846816291,-733.71444,-0.17425,-0.11154
1025,1028,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)C(=O)N2,NHKIDJHIVJPKNM-UHFFFAOYSA-N,-1.539,172.87891,-35.76053,341.16866,4.64389,-737.97167,-0.19509,-0.14068,-738.01171,-0.1939,-0.14663,867.763916464,-678.40936,-0.17153,-0.11943
1026,1029,c1cc(N)cc(c12)C(=O)C(=O)N2,NJTNUMGNMGRBNP-UHFFFAOYSA-N,-2.541,172.1237,-18.44449,341.32942,4.64521,-710.80296,-0.22764,-0.15474,-710.82297,-0.22263,-0.15648,742.580141382,-737.97165,-0.19512,-0.1407
1027,1030,c1c(O)c(O)c(O)c(c12)C(=O)C(=O)N2,NKXYMLWYTPCMCL-UHFFFAOYSA-N,-1.663,237.3803,-29.23169,436.37837,5.42526,-1759.33895,-0.24824,-0.18145,-1759.3714,-0.246,-0.17163,1841.226686802,-710.80296,-0.22766,-0.15474
1028,1031,Oc1c(O)ccc(c12)C(=O)C(=O)N2,NPNSAYAWQKAJJU-UHFFFAOYSA-N,-1.766,198.53283,-27.05872,378.24034,4.94813,-1135.91907,-0.25043,-0.17496,-1135.94972,-0.23713,-0.16888,1134.447084583,-1759.33906,-0.24826,-0.18141
1029,1032,c1c(N)c(N)c(N)c(c12)C(=O)C(=O)N2,OHBHFLRHEBFEHT-UHFFFAOYSA-N,-3.263,164.15455,-26.67225,328.76272,4.54208,-587.6527,-0.21204,-0.1381,-587.68303,-0.21104,-0.14818,647.771192305,-1135.91919,-0.25047,-0.17503
1030,1033,Nc1cccc(c12)C(=O)C(=O)N2,ONBJXCOZDZRPQB-UHFFFAOYSA-N,-2.266,186.5535,-36.84574,362.72504,4.8208,-678.40492,-0.18547,-0.11672,-678.44931,-0.18566,-0.13085,858.087468122,-587.65243,-0.21202,-0.13811
1031,1034,c1c(O)ccc(c12)C(=O)C(=O)N2,OPHRQXIPRXFPJF-UHFFFAOYSA-N,-2.006,229.42081,-45.1445,426.58488,5.34488,-1077.68218,-0.23036,-0.16,-1077.72706,-0.24329,-0.16549,1525.445433744,-678.40528,-0.18552,-0.1167
1032,1035,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)C(=O)N2,OWRFFOFWATVLOW-UHFFFAOYSA-N,-1.655,273.95246,-30.12922,492.8616,5.8888,-2382.75282,-0.27295,-0.20717,-2382.7847,-0.26216,-0.19149,2716.180715414,-1077.68255,-0.23035,-0.16001
1033,1036,Fc1c(F)c(F)c(F)c(c12)C(=O)C(=O)N2,PCYGPWFDKHWJJH-UHFFFAOYSA-N,-2.423,166.215,-26.32537,330.53209,4.5566,-567.81439,-0.20534,-0.12617,-567.84391,-0.20335,-0.13497,652.993562369,-2382.75213,-0.273,-0.20716
1034,1037,Fc1c(F)c(F)cc(c12)C(=O)C(=O)N2,PEUYIHPRMAETGU-UHFFFAOYSA-N,-2.218,168.578,-29.33224,336.47113,4.60534,-567.80662,-0.19924,-0.11971,-567.84281,-0.20279,-0.13155,639.942544416,-567.81438,-0.20538,-0.12613
1035,1038,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)C(=O)N2,QHROGVOURDLVQZ-UHFFFAOYSA-N,-0.768,249.66695,-54.92309,454.83239,5.5767,-1266.05815,-0.2332,-0.16476,-1266.11221,-0.24457,-0.16971,1969.783285279,-567.80663,-0.19917,-0.1197
1036,1039,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)C(=O)N2,QLXBEJQGRDSDKS-UHFFFAOYSA-N,-0.813,168.82361,-28.53837,336.49777,4.60556,-567.79733,-0.18469,-0.1308,-567.82878,-0.18046,-0.14374,639.713689092,-1266.05817,-0.23322,-0.16471
1037,1040,c1c(N)cc(N)c(c12)C(=O)C(=O)N2,QSFRTSMONNNKME-UHFFFAOYSA-N,-2.908,172.25792,-33.54587,339.82209,4.63284,-737.9809,-0.20365,-0.13391,-738.01859,-0.2001,-0.14062,867.352015666,-567.79733,-0.18471,-0.13079
1038,1041,Nc1cc(N)cc(c12)C(=O)C(=O)N2,QVRLPOWDBQVJEC-UHFFFAOYSA-N,-2.9,169.30397,-32.88408,336.80552,4.60808,-662.81293,-0.20747,-0.13016,-662.85115,-0.21161,-0.14112,750.944720175,-737.98091,-0.20367,-0.13387
1039,1042,c1c(F)c(F)c(F)c(c12)C(=O)C(=O)N2,QWDKZDRPORBMKV-UHFFFAOYSA-N,-2.2,183.99877,-38.50744,357.3042,4.77631,-678.41663,-0.1771,-0.11299,-678.46173,-0.1768,-0.12644,863.915445872,-662.81248,-0.20743,-0.13015
1040,1043,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)C(=O)N2,QYPJZQTWDZKHGL-UHFFFAOYSA-N,-0.797,167.999,-26.56437,334.24912,4.5871,-567.79778,-0.20475,-0.13539,-567.82836,-0.19956,-0.1464,647.229041081,-678.41698,-0.17711,-0.11306
1041,1044,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)C(=O)N2,QZGYOSHNQAOBKI-UHFFFAOYSA-N,-0.808,164.16768,-28.92719,329.21625,4.5458,-587.65822,-0.20943,-0.1316,-587.69188,-0.21825,-0.14131,640.047494683,-567.79782,-0.2047,-0.13535
1042,1045,c1ccc(O)c(c12)C(=O)C(=O)N2,RERJAXNEBASVMQ-UHFFFAOYSA-N,-1.754,228.17869,-45.11076,424.73989,5.32974,-1077.67724,-0.2302,-0.16116,-1077.72172,-0.2417,-0.16533,1532.680855664,-587.65766,-0.20943,-0.13162
1043,1046,O=C(O)c1cccc(c12)C(=O)C(=O)N2,ROODQCZSWXEDJL-UHFFFAOYSA-N,-1.778,183.74186,-17.83055,357.60203,4.77876,-909.09022,-0.23506,-0.15942,-909.10957,-0.23087,-0.15831,981.028007876,-1077.67783,-0.23019,-0.16118
1044,1047,O=C(O)c(c1)ccc(c12)C(=O)C(=O)N2,RUMQRGWLWISNDH-UHFFFAOYSA-N,-2.06,178.08435,-18.07857,350.00247,4.71639,-809.94618,-0.2313,-0.15655,-809.9657,-0.22745,-0.15646,856.123298005,-909.0902,-0.235,-0.1594
1045,1048,c1cc(C(=O)O)cc(c12)C(=O)C(=O)N2,SNPPWTIGLNZFRF-UHFFFAOYSA-N,-2.013,270.13652,-30.27276,480.67752,5.78881,-2382.73752,-0.25499,-0.19421,-2382.76981,-0.25162,-0.18192,2754.018455192,-809.94615,-0.23127,-0.15656
1046,1049,c1cc(O)cc(c12)C(=O)C(=O)N2,SZEUAVRUUFUMIU-UHFFFAOYSA-N,-2.023,233.99196,-24.73494,428.74519,5.36261,-1759.33992,-0.24474,-0.18023,-1759.36617,-0.24637,-0.17202,1874.657576855,-2382.73686,-0.25505,-0.19427
1047,1050,c1cc(S(=O)(=O)O)cc(c12)C(=O)C(=O)N2,UBHYCFBVIXOJJO-UHFFFAOYSA-N,-1.676,176.0835,-34.41935,346.10717,4.68442,-623.12183,-0.19563,-0.10953,-623.1626,-0.19727,-0.12293,751.077648826,-1759.33999,-0.24475,-0.18023
1048,1051,Oc1c(O)c(O)cc(c12)C(=O)C(=O)N2,USLSPVYHRCCQHS-UHFFFAOYSA-N,-1.741,178.07262,-34.54074,350.77435,4.72272,-623.09779,-0.18218,-0.1289,-623.13747,-0.18159,-0.14346,744.825549728,-623.12184,-0.19556,-0.10951
1049,1052,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)C(=O)N2,UVIKULLHACEYAW-UHFFFAOYSA-N,-1.694,177.61659,-19.78744,348.97357,4.70794,-809.94702,-0.22913,-0.15304,-809.96948,-0.2275,-0.15395,858.899729856,-623.09785,-0.18219,-0.12889
1050,1053,c1ccc(F)c(c12)C(=O)C(=O)N2,VUPIFURSDLGPMH-UHFFFAOYSA-N,-1.82,305.13717,-33.76129,512.46043,6.04965,-3006.12756,-0.25643,-0.19856,-3006.1649,-0.25585,-0.18934,3822.570787793,-809.947,-0.229,-0.15296
1051,1054,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)C(=O)N2,WACTZQNEQFWOBV-UHFFFAOYSA-N,-1.654,232.82693,-30.67568,424.47172,5.32754,-1759.32393,-0.24159,-0.17435,-1759.35925,-0.24259,-0.167,1880.529508773,-3006.12773,-0.2564,-0.19855
1052,1055,Fc1c(F)cc(F)c(c12)C(=O)C(=O)N2,WQLHXKSIQYHIRB-UHFFFAOYSA-N,-2.163,161.73836,-22.79742,323.83947,4.50167,-587.66564,-0.22239,-0.14226,-587.69102,-0.21898,-0.14707,654.104282481,-1759.32392,-0.24158,-0.17436
1053,1056,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)C(=O)N2,XOVAZNZBDPLXNW-UHFFFAOYSA-N,-0.893,182.33988,-25.80147,355.80139,4.76398,-700.90182,-0.21957,-0.14821,-700.92783,-0.23091,-0.15483,829.182976888,-587.66517,-0.22239,-0.14225
1054,1057,c1c(F)cc(F)c(c12)C(=O)C(=O)N2,YIVXDNUTNIKQMY-UHFFFAOYSA-N,-1.942,184.54065,-29.28121,361.08755,4.80736,-700.89497,-0.22279,-0.15568,-700.92559,-0.22883,-0.15952,807.850100448,-700.90184,-0.21962,-0.14822
1055,1058,Fc1ccc(F)c(c12)C(=O)C(=O)N2,ZHGOEPJMKPVIRT-UHFFFAOYSA-N,-1.875,184.59636,-29.46117,361.28341,4.80897,-700.8974,-0.22441,-0.15102,-700.92886,-0.23229,-0.15517,809.435107731,-700.89499,-0.22274,-0.15567
1056,1059,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)C(=O)N2,ZKXGTQUEVOQWRT-UHFFFAOYSA-N,-1.534,164.34788,-28.4183,329.55488,4.54858,-587.65108,-0.20712,-0.13911,-587.68405,-0.20409,-0.14815,639.787093926,-700.89743,-0.22441,-0.15105
1057,1060,c1ccc(C(=O)O)c(c12)C(=O)C(=O)N2,ZTBVJLXMEWWFHD-UHFFFAOYSA-N,-1.757,205.46249,-31.37093,392.85888,5.0681,-1135.91538,-0.23239,-0.16011,-1135.95129,-0.23607,-0.15857,1083.003929675,-587.65039,-0.20716,-0.13913
1058,1061,c1cccc(c12)c(O)c([nH]2)O,PGNRLPTYNKQQDY-UHFFFAOYSA-N,-2.257,174.50375,-37.31339,344.14492,4.66832,-737.96828,-0.20276,-0.12942,-738.01129,-0.20072,-0.14109,861.15544614,-1135.91545,-0.2324,-0.16011
1059,1062,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c([nH]2)O,ACZHVFTURXWWSM-UHFFFAOYSA-N,-0.85,205.09105,-37.23247,390.43429,5.0482,-889.2841,-0.23663,-0.16842,-889.32248,-0.24166,-0.16675,1135.177445033,-737.96828,-0.20274,-0.12941
1060,1063,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c([nH]2)O,AWPJHORSBBHQLV-UHFFFAOYSA-N,-1.507,164.64501,-20.14235,328.71088,4.54165,-611.65143,-0.21855,-0.14391,-611.67476,-0.2249,-0.15003,648.705368804,-889.28417,-0.23651,-0.16842
1061,1064,Oc1c(O)cc(O)c(c12)c(O)c([nH]2)O,BXEQAGCRXMVDOP-UHFFFAOYSA-N,-1.311,229.24008,-49.8081,426.83588,5.34694,-1077.66348,-0.23165,-0.16497,-1077.71523,-0.23881,-0.1684,1535.692738613,-611.65094,-0.2185,-0.14388
1062,1065,c1c(F)c(F)c(F)c(c12)c(O)c([nH]2)O,DDZCMYOYDAZPMK-UHFFFAOYSA-N,-2.409,177.61921,-18.67243,348.36129,4.70292,-809.95101,-0.22937,-0.1533,-809.97159,-0.23278,-0.1547,860.6534878,-1077.66369,-0.23173,-0.16501
1063,1066,c1cc(O)cc(c12)c(O)c([nH]2)O,DSGYENFGOLWUEU-UHFFFAOYSA-N,-1.909,242.06788,-33.5112,444.08638,5.48851,-1759.33511,-0.26089,-0.1889,-1759.37109,-0.25105,-0.17891,1822.354425764,-809.95099,-0.22932,-0.15329
1064,1067,c1c(O)c(O)cc(c12)c(O)c([nH]2)O,FBFIOSJYRXDUAL-UHFFFAOYSA-N,-1.631,171.49464,-20.22852,340.00348,4.63433,-710.80713,-0.22339,-0.14677,-710.83018,-0.23056,-0.15063,745.513329511,-1759.33518,-0.26093,-0.18894
1065,1068,Fc1c(F)c(F)c(F)c(c12)c(O)c([nH]2)O,FMUXTUZGUPOBDQ-UHFFFAOYSA-N,-2.899,171.20474,-19.04391,338.05633,4.61835,-710.80185,-0.22516,-0.1511,-710.82308,-0.22663,-0.15445,751.955166845,-710.80708,-0.22337,-0.14677
1066,1069,c1cc(F)cc(c12)c(O)c([nH]2)O,FSWYPMQTJYJGCU-UHFFFAOYSA-N,-1.977,205.6565,-39.84026,390.56153,5.04925,-889.27972,-0.22705,-0.15415,-889.32242,-0.23759,-0.15949,1164.63369251,-710.80184,-0.22513,-0.15109
1067,1070,c1ccc(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,GYERZRPVATWCIE-UHFFFAOYSA-N,-0.943,182.71169,-30.0271,355.98582,4.76549,-700.88634,-0.21933,-0.14916,-700.91901,-0.22745,-0.15511,834.198713582,-889.27976,-0.227,-0.15413
1068,1071,Nc1c(N)c(N)c(N)c(c12)c(O)c([nH]2)O,HAPHVZYUTLKERW-UHFFFAOYSA-N,-2.302,160.69716,-23.33449,324.35624,4.50592,-513.67464,-0.16757,-0.04708,-513.69922,-0.1754,-0.05177,574.937063985,-700.88638,-0.21936,-0.1492
1069,1072,c1c(N)c(N)cc(c12)c(O)c([nH]2)O,HCYIVOYRKLLQNB-UHFFFAOYSA-N,-1.743,272.01258,-36.59183,483.0566,5.80833,-2383.93886,-0.21485,-0.1258,-2383.97812,-0.20053,-0.11801,2801.343267131,-513.67465,-0.16758,-0.0471
1070,1073,O=S(=O)(O)c(c1)ccc(c12)c(O)c([nH]2)O,IKPICYOENMRDMM-UHFFFAOYSA-N,-1.071,223.53778,-45.05049,415.14378,5.25099,-1078.8746,-0.18338,-0.10682,-1078.91842,-0.18647,-0.11363,1580.992286936,-2383.93894,-0.21479,-0.12583
1071,1074,Fc1ccc(F)c(c12)c(O)c([nH]2)O,IKSZUCKMCIZGRX-UHFFFAOYSA-N,-2.118,175.795,-39.98507,346.14052,4.68469,-739.14099,-0.15038,-0.04684,-739.1842,-0.16076,-0.03569,895.567322105,-1078.87491,-0.1833,-0.10681
1072,1075,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,ISBUBXWIWYFCSE-UHFFFAOYSA-N,-0.863,178.46261,-24.12968,349.9857,4.71625,-811.13135,-0.17238,-0.05459,-811.1541,-0.17238,-0.05502,889.79709055,-739.14101,-0.15038,-0.04684
1073,1076,Nc1cc(N)c(N)c(c12)c(O)c([nH]2)O,IYAPVOBTGUALBL-UHFFFAOYSA-N,-1.898,166.3285,-32.20327,333.72724,4.58282,-588.82744,-0.16635,-0.04769,-588.86219,-0.17542,-0.05359,667.441714012,-811.13135,-0.17238,-0.05459
1074,1077,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c([nH]2)O,JBOXDRSYOZNDKL-UHFFFAOYSA-N,-0.798,171.50813,-36.09328,341.75149,4.64867,-663.98437,-0.15903,-0.04429,-664.02354,-0.16896,-0.04911,771.547243675,-588.82746,-0.16633,-0.04769
1075,1078,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c([nH]2)O,JDGFLAQMHQGMNK-UHFFFAOYSA-N,-1.611,184.69008,-22.87719,358.4805,4.78597,-910.27694,-0.17853,-0.05705,-910.2979,-0.17619,-0.05765,1012.894143352,-663.98435,-0.15904,-0.0443
1076,1079,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c([nH]2)O,JRBRGTBYRRQNGB-UHFFFAOYSA-N,-0.745,167.68031,-23.84362,335.83128,4.60009,-612.83077,-0.17454,-0.05439,-612.85614,-0.17856,-0.0579,665.954545512,-910.2769,-0.17852,-0.05706
1077,1080,Fc1c(F)c(F)cc(c12)c(O)c([nH]2)O,JWHIEADBPSFWGM-UHFFFAOYSA-N,-2.503,197.91927,-27.39263,377.25348,4.94003,-1137.11273,-0.19201,-0.08302,-1137.14103,-0.18791,-0.08312,1176.296028001,-612.83029,-0.17454,-0.05441
1078,1081,c1cc(N)c(N)c(c12)c(O)c([nH]2)O,KBGLLOOCJQREKB-UHFFFAOYSA-N,-1.778,196.57086,-40.3104,377.75419,4.94414,-734.87095,-0.13921,-0.03994,-734.9147,-0.15268,-0.03573,1013.740824484,-1137.11291,-0.19203,-0.08303
1079,1082,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c([nH]2)O,KJDZTSCHMVFOOQ-UHFFFAOYSA-N,-1.499,179.69129,-34.55444,354.03645,4.74949,-624.27376,-0.14898,-0.03916,-624.31147,-0.16089,-0.04232,770.192630479,-734.87094,-0.13921,-0.03996
1080,1083,Oc1c(O)c(O)cc(c12)c(O)c([nH]2)O,KSZWBLJFQPWQQO-UHFFFAOYSA-N,-1.338,207.33896,-36.44836,396.88719,5.10116,-1137.09916,-0.18989,-0.08001,-1137.13878,-0.18613,-0.08069,1112.620539728,-624.2738,-0.14898,-0.03917
1081,1084,Fc1cc(F)cc(c12)c(O)c([nH]2)O,KUHOULRUFPKIMF-UHFFFAOYSA-N,-2.169,171.96485,-23.25456,338.98857,4.626,-711.98873,-0.16975,-0.04331,-712.00992,-0.17284,-0.04672,782.157871371,-1137.09924,-0.18991,-0.08004
1082,1085,Oc1c(O)ccc(c12)c(O)c([nH]2)O,LGCMEFKJNDPEOA-UHFFFAOYSA-N,-1.525,280.16691,-46.93529,495.25403,5.90844,-2383.93277,-0.22676,-0.13247,-2383.98641,-0.20562,-0.1238,2755.447777758,-711.9887,-0.16977,-0.04333
1083,1086,c1c(O)ccc(c12)c(O)c([nH]2)O,LQMZMRANLRTLGG-UHFFFAOYSA-N,-1.936,187.80909,-39.29361,364.33179,4.83399,-679.57282,-0.13554,-0.04293,-679.61583,-0.15018,-0.03591,893.854686878,-2383.93271,-0.22674,-0.13247
1084,1087,c1cc(C(=O)O)cc(c12)c(O)c([nH]2)O,LZHZHCZZNZCDLX-UHFFFAOYSA-N,-2.042,251.29117,-44.01086,463.94813,5.65152,-1760.52186,-0.20226,-0.10463,-1760.56931,-0.19305,-0.09996,1828.303482219,-679.57283,-0.13552,-0.04293
1085,1088,c1c(F)c(F)cc(c12)c(O)c([nH]2)O,MFMJVBICVXSGIA-UHFFFAOYSA-N,-2.147,204.00106,-38.47575,387.8952,5.02737,-890.48005,-0.18439,-0.11483,-890.51749,-0.18493,-0.12038,1190.472020351,-1760.52186,-0.20226,-0.10465
1086,1089,Oc1cccc(c12)c(O)c([nH]2)O,MGXUZNLQHZLIMC-UHFFFAOYSA-N,-1.848,236.33458,-30.96175,433.54676,5.40202,-1760.53155,-0.20249,-0.11284,-1760.56454,-0.19298,-0.10881,1912.940195119,-890.48013,-0.1844,-0.11483
1087,1090,c1cc(N)cc(c12)c(O)c([nH]2)O,MHELXXFPPNRIIC-UHFFFAOYSA-N,-2.112,180.4294,-23.02487,354.8294,4.756,-811.12648,-0.18372,-0.06,-811.15055,-0.18252,-0.0599,885.447653983,-1760.5316,-0.20246,-0.11284
1088,1091,Oc1cc(O)cc(c12)c(O)c([nH]2)O,MNWFQACJYAIADS-UHFFFAOYSA-N,-1.489,178.08166,-32.31375,349.79227,4.71466,-624.27646,-0.1442,-0.04229,-624.31139,-0.15683,-0.03945,782.459606076,-811.12649,-0.18382,-0.06003
1089,1092,Nc1cccc(c12)c(O)c([nH]2)O,MRYZQIVXNAHMAV-UHFFFAOYSA-N,-2.04,227.37424,-46.85827,422.8108,5.31391,-1078.86478,-0.19205,-0.11322,-1078.91165,-0.19074,-0.11958,1569.616202681,-624.27649,-0.14418,-0.0423
1090,1093,c1c(F)cc(F)c(c12)c(O)c([nH]2)O,MUDJNGFYQHMPQX-UHFFFAOYSA-N,-2.184,176.67769,-38.98456,348.6215,4.70505,-739.14062,-0.1565,-0.04215,-739.18318,-0.16726,-0.04058,890.107280878,-1078.86499,-0.19204,-0.11325
1091,1094,c1cc(S(=O)(=O)O)cc(c12)c(O)c([nH]2)O,MWQXZPDQFGWSTA-UHFFFAOYSA-N,-1.067,174.30551,-23.11116,345.82438,4.6821,-711.9845,-0.18064,-0.05747,-712.00859,-0.18212,-0.05838,771.446266645,-739.14062,-0.15651,-0.04216
1092,1095,c1ccc(F)c(c12)c(O)c([nH]2)O,MYIXWKZOXQWHQV-UHFFFAOYSA-N,-1.864,171.52096,-35.39349,340.78616,4.64075,-663.98473,-0.15646,-0.04191,-664.02276,-0.16675,-0.04107,778.611213806,-711.98451,-0.18066,-0.05748
1093,1096,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,MYJKZNPYHWQMPO-UHFFFAOYSA-N,-0.744,166.41654,-32.21623,333.76651,4.58314,-588.82906,-0.15993,-0.04462,-588.86345,-0.16901,-0.05031,666.565423055,-663.98474,-0.15646,-0.04191
1094,1097,Nc1c(N)ccc(c12)c(O)c([nH]2)O,NHKOWAOIPUNWIM-UHFFFAOYSA-N,-1.735,186.70222,-35.18075,365.82019,4.8462,-702.07626,-0.17977,-0.07347,-702.11273,-0.18229,-0.08729,839.309513242,-588.82908,-0.15995,-0.04465
1095,1098,c1c(N)cc(N)c(c12)c(O)c([nH]2)O,NIFPOFSYNKKBEO-UHFFFAOYSA-N,-1.73,174.21595,-24.25507,345.79724,4.68188,-711.97943,-0.17812,-0.0585,-712.00516,-0.17895,-0.06059,768.233865506,-702.07629,-0.1798,-0.07348
1096,1099,Nc1c(N)cc(N)c(c12)c(O)c([nH]2)O,OAWYELXMHZOPMV-UHFFFAOYSA-N,-1.904,166.29265,-30.34934,333.20243,4.57851,-588.82992,-0.16384,-0.04417,-588.86248,-0.17364,-0.04424,675.068492714,-711.9794,-0.17812,-0.05851
1097,1100,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c([nH]2)O,ORDXXFYAGRJYNC-UHFFFAOYSA-N,-1.499,170.6862,-29.44613,340.39073,4.63751,-568.97303,-0.15976,-0.04335,-569.00555,-0.17133,-0.04961,667.213424658,-588.82992,-0.16384,-0.04419
1098,1101,O=C(O)c1cccc(c12)c(O)c([nH]2)O,OSSAEJYBIKKKNZ-UHFFFAOYSA-N,-1.843,171.91225,-40.1098,342.23952,4.65268,-663.98228,-0.16193,-0.04395,-664.026,-0.17334,-0.04687,774.451639203,-568.97305,-0.15975,-0.04337
1099,1102,O=C(O)c(c1)ccc(c12)c(O)c([nH]2)O,PGMGKSNVSHETBY-UHFFFAOYSA-N,-1.971,170.21064,-29.46051,338.69071,4.62355,-568.97314,-0.16133,-0.04546,-569.00576,-0.17141,-0.04312,674.681267805,-663.98228,-0.16192,-0.04395
1100,1103,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c([nH]2)O,PLYVUONUGDTNTG-UHFFFAOYSA-N,-1.598,172.3041,-24.07036,341.27387,4.64475,-711.98979,-0.1664,-0.04758,-712.01227,-0.1694,-0.05047,775.154725266,-568.97315,-0.16133,-0.04546
1101,1104,c1cc(O)c(O)c(c12)c(O)c([nH]2)O,PSTISBTWOZSQID-UHFFFAOYSA-N,-1.521,207.51079,-36.84898,397.42951,5.10561,-1137.09797,-0.18908,-0.07307,-1137.13855,-0.18501,-0.07577,1116.033186727,-711.9898,-0.16641,-0.04759
1102,1105,c1ccc(N)c(c12)c(O)c([nH]2)O,PZPXUIAVXKEZHF-UHFFFAOYSA-N,-2.036,165.25911,-23.61286,329.09805,4.54483,-612.83603,-0.16291,-0.04078,-612.85797,-0.16904,-0.04639,677.958387094,-1137.09802,-0.18906,-0.07304
1103,1106,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c([nH]2)O,QUMYOXFKCLJBMJ-UHFFFAOYSA-N,-1.53,244.50727,-40.19809,450.28029,5.53935,-1760.53261,-0.21213,-0.10636,-1760.57522,-0.19981,-0.09817,1850.30993781,-612.83551,-0.1629,-0.0408
1104,1107,c1c(O)cc(O)c(c12)c(O)c([nH]2)O,RBQZPNWQWSUIRA-UHFFFAOYSA-N,-1.507,179.74247,-34.55386,353.65026,4.74632,-624.26997,-0.15023,-0.04153,-624.3082,-0.16141,-0.04037,776.902574305,-1760.5327,-0.21213,-0.10637
1105,1108,Fc1cc(F)c(F)c(c12)c(O)c([nH]2)O,SAHVYSUENFMJPW-UHFFFAOYSA-N,-2.402,179.16076,-34.83321,351.93572,4.73225,-624.27672,-0.13913,-0.04035,-624.31497,-0.15203,-0.03304,777.001082585,-624.26996,-0.15023,-0.04152
1106,1109,Fc1cccc(c12)c(O)c([nH]2)O,SYRGTBAZDBXFGM-UHFFFAOYSA-N,-1.707,188.73509,-38.64328,366.00389,4.84771,-679.57262,-0.13576,-0.03888,-679.61448,-0.14908,-0.03245,892.382867721,-624.27675,-0.13913,-0.04037
1107,1110,c1c(N)c(N)c(N)c(c12)c(O)c([nH]2)O,SZJUNPBXLHNDQQ-UHFFFAOYSA-N,-1.87,224.60752,-41.83722,416.2412,5.26,-1078.88811,-0.1789,-0.12868,-1078.92647,-0.18483,-0.13158,1566.961421016,-679.57262,-0.13576,-0.03888
1108,1111,c1c(F)ccc(c12)c(O)c([nH]2)O,SZYDFUXSWPPMFR-UHFFFAOYSA-N,-2.058,184.6779,-30.1986,360.32137,4.80107,-702.08223,-0.17457,-0.08899,-702.11198,-0.18074,-0.09806,858.644932307,-1078.88855,-0.17887,-0.12863
1109,1112,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c([nH]2)O,TTXFEJFHFDGMEN-UHFFFAOYSA-N,-1.58,186.56599,-34.66251,365.37295,4.84253,-702.07725,-0.18066,-0.08055,-702.11314,-0.18412,-0.09085,837.105154985,-702.08226,-0.17456,-0.08902
1110,1113,Oc1cc(O)c(O)c(c12)c(O)c([nH]2)O,UAJBMBOAALDZFR-UHFFFAOYSA-N,-1.284,206.02461,-41.64411,391.21449,5.05461,-890.47628,-0.20034,-0.1167,-890.51798,-0.19472,-0.1222,1186.895484354,-702.07729,-0.18064,-0.08056
1111,1114,Nc1ccc(N)c(c12)c(O)c([nH]2)O,UPEFJOVWIXWQRH-UHFFFAOYSA-N,-1.878,170.11263,-33.15642,337.64867,4.615,-663.98723,-0.16176,-0.05063,-664.02272,-0.16959,-0.04588,784.110061134,-890.47632,-0.20034,-0.11672
1112,1115,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c([nH]2)O,URDODGNFVFBNHA-UHFFFAOYSA-N,-1.588,169.07739,-26.77136,336.37206,4.60453,-568.9776,-0.14986,-0.04425,-569.00718,-0.16053,-0.03815,679.016361515,-663.98723,-0.16174,-0.05062
1113,1116,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,UXJWSYHCEBQEOC-UHFFFAOYSA-N,-0.794,224.14287,-41.88877,415.61555,5.25486,-1078.89569,-0.18911,-0.12938,-1078.93296,-0.19011,-0.13235,1565.273233726,-568.9776,-0.14986,-0.04426
1114,1117,c1ccc(O)c(c12)c(O)c([nH]2)O,VBWFMAYZSJVLMJ-UHFFFAOYSA-N,-1.919,170.55273,-36.20897,338.64022,4.62314,-663.98758,-0.15793,-0.04874,-664.02675,-0.16566,-0.03982,778.392707458,-1078.89606,-0.18903,-0.12935
1115,1118,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,VFDCAJGZKAZFAS-UHFFFAOYSA-N,-0.842,178.53023,-23.19371,349.25703,4.71027,-811.13647,-0.17593,-0.05246,-811.1577,-0.17589,-0.05312,892.058272008,-663.98759,-0.15793,-0.04875
1116,1119,O=S(=O)(O)c1cccc(c12)c(O)c([nH]2)O,VVBOUVLVEJDZDM-UHFFFAOYSA-N,-0.944,167.3389,-22.89246,334.27171,4.58729,-612.82949,-0.17392,-0.05056,-612.85329,-0.17887,-0.05181,673.224395046,-811.13642,-0.17594,-0.05247
1117,1120,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,VYXXEWXFRNZHSI-UHFFFAOYSA-N,-0.715,187.02618,-36.59446,363.37965,4.82617,-679.57586,-0.14282,-0.04042,-679.6162,-0.15539,-0.03488,891.832383451,-612.82931,-0.17392,-0.05058
1118,1121,Fc1c(F)cc(F)c(c12)c(O)c([nH]2)O,WANYMHVXWNOAHO-UHFFFAOYSA-N,-2.394,167.73256,-24.14179,336.03134,4.60173,-612.83069,-0.1716,-0.05144,-612.85611,-0.17585,-0.05576,665.102259208,-679.57586,-0.14281,-0.04043
1119,1122,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,WOQBNJVENSQUFD-UHFFFAOYSA-N,-0.868,200.76118,-36.03175,380.26685,4.96476,-890.48443,-0.17274,-0.11511,-890.5196,-0.17918,-0.1191,1201.956989179,-612.8305,-0.1716,-0.05144
1120,1123,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c([nH]2)O,WZKWTDGOLPIJEJ-UHFFFAOYSA-N,-1.532,175.80131,-39.74044,346.48468,4.68752,-739.14066,-0.15376,-0.04878,-739.18371,-0.16456,-0.0424,896.340952824,-890.48449,-0.17271,-0.1151
1121,1124,Fc1c(F)ccc(c12)c(O)c([nH]2)O,XICYNCGQLMCZOI-UHFFFAOYSA-N,-2.324,178.94116,-33.28735,350.94823,4.72415,-624.2736,-0.14079,-0.04349,-624.31085,-0.15411,-0.03487,783.743277176,-739.14066,-0.15373,-0.04878
1122,1125,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c([nH]2)O,XVDDTQLRQUMISD-UHFFFAOYSA-N,-0.85,206.54729,-40.67625,392.61397,5.06609,-890.49634,-0.17679,-0.10187,-890.53459,-0.18249,-0.10604,1174.872538875,-624.27362,-0.1408,-0.04349
1123,1126,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c([nH]2)O,YEWDWTIYBMPTMO-UHFFFAOYSA-N,-0.687,242.01913,-38.84892,442.64432,5.47668,-1760.5272,-0.21041,-0.1162,-1760.56854,-0.20168,-0.11023,1870.682114841,-890.49635,-0.17672,-0.10185
1124,1127,Oc1ccc(O)c(c12)c(O)c([nH]2)O,YGVJBURCIJXFLS-UHFFFAOYSA-N,-1.613,164.86795,-28.56049,329.66021,4.54944,-588.83271,-0.16384,-0.05035,-588.86307,-0.17091,-0.04381,679.783486164,-1760.52724,-0.21041,-0.11623
1125,1128,c1c(N)ccc(c12)c(O)c([nH]2)O,YLTQWBWIZXNENM-UHFFFAOYSA-N,-2.087,268.60972,-42.46142,474.61232,5.73903,-2383.93238,-0.23201,-0.12862,-2383.97856,-0.21209,-0.11949,2816.918963165,-588.83272,-0.16384,-0.05037
1126,1129,c1cc(F)c(F)c(c12)c(O)c([nH]2)O,YNBBNJSBJLTPIQ-UHFFFAOYSA-N,-2.312,204.62387,-31.50966,389.7359,5.04247,-1137.10138,-0.18427,-0.08464,-1137.13506,-0.18438,-0.08728,1149.459441052,-2383.9325,-0.23201,-0.12861
1127,1130,c1c(O)c(O)c(O)c(c12)c(O)c([nH]2)O,YVZDBCYMQXHUTM-UHFFFAOYSA-N,-1.46,231.84931,-29.67903,423.90278,5.32287,-1760.53738,-0.19171,-0.11215,-1760.56735,-0.18566,-0.10699,1929.653308921,-1137.10142,-0.18428,-0.08464
1128,1131,Nc1cc(N)cc(c12)c(O)c([nH]2)O,YWQSIWRFLFOYOR-UHFFFAOYSA-N,-1.736,178.57152,-23.26868,349.13204,4.70924,-811.13597,-0.17255,-0.04781,-811.15726,-0.17299,-0.04928,891.118100772,-1760.5374,-0.19171,-0.11213
1129,1132,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c([nH]2)O,YZMOHCTWBLSFCO-UHFFFAOYSA-N,-1.579,273.40305,-33.68507,496.9632,5.92246,-2383.96043,-0.22713,-0.13694,-2383.99526,-0.21012,-0.12552,2769.542882144,-811.13596,-0.17255,-0.04782
1130,1133,c1ccc(C(=O)O)c(c12)c(O)c([nH]2)O,ZAYDQIBEGFZVFX-UHFFFAOYSA-N,-1.854,244.54086,-51.96297,444.29185,5.4902,-1267.26747,-0.19034,-0.12932,-1267.3159,-0.1914,-0.13172,2016.41393589,-2383.96048,-0.22714,-0.13697
1131,1134,Oc1c(O)c(O)c(O)c(c12)c(O)c([nH]2)O,ZDFBRVKJCUYKRP-UHFFFAOYSA-N,-1.519,173.96336,-23.23736,344.68885,4.67278,-711.97819,-0.17729,-0.05364,-712.00234,-0.17922,-0.0545,775.182799523,-1267.26756,-0.1904,-0.12932
1132,1135,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c([nH]2)O,ZHWYNPDAFHLJIR-UHFFFAOYSA-N,-1.612,299.6236,-43.52749,513.2571,6.05618,-3007.33621,-0.24015,-0.14329,-3007.38385,-0.22194,-0.1343,3879.816800125,-711.97817,-0.17731,-0.05366
1133,1136,Nc1c(N)c(N)cc(c12)c(O)c([nH]2)O,ZPYCBUOUXLNBAY-UHFFFAOYSA-N,-1.854,239.48459,-36.8601,441.0653,5.46372,-1760.52971,-0.20999,-0.09893,-1760.57023,-0.19675,-0.09212,1880.003350053,-3007.33624,-0.24013,-0.14328
1134,1137,c1cccc(c12)ccnn2,WCZVZNOTHYJIEI-UHFFFAOYSA-N,-0.326,170.57993,-36.38132,338.51309,4.6221,-663.98563,-0.15603,-0.04858,-664.02427,-0.16651,-0.0401,785.184041369,-1760.5298,-0.21001,-0.09894
1135,1138,c1cc(O)c(O)c(c12)c(O)c(nn2)O,AAGSSGICTYDJHY-UHFFFAOYSA-N,-1.408,170.82464,-29.46894,340.89507,4.64165,-568.97347,-0.15082,-0.04127,-569.00633,-0.16144,-0.04601,666.25625977,-663.98566,-0.15602,-0.04858
1136,1139,c1cc(C(=O)O)c(C(=O)O)c(c12)ccnn2,ANVIMEDCQBZLED-UHFFFAOYSA-N,-2.028,171.90805,-24.01413,339.55033,4.63061,-711.98384,-0.16925,-0.04989,-712.00649,-0.17198,-0.05235,780.638807699,-568.97351,-0.15082,-0.04127
1137,1140,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,AOPLNIBMJBXTEW-UHFFFAOYSA-N,-0.633,175.34746,-37.07232,345.25735,4.67745,-739.14351,-0.15891,-0.0493,-739.18357,-0.16621,-0.04031,894.714125002,-711.98382,-0.16926,-0.0499
1138,1141,c1cccc(c12)cc(nn2)S(=O)(=O)O,AOVFBBFCXNLXIJ-UHFFFAOYSA-N,-1.792,180.17381,-36.92919,354.90482,4.75662,-624.2719,-0.15155,-0.04277,-624.31331,-0.16531,-0.04214,773.588017687,-739.1435,-0.15892,-0.04931
1139,1142,O=S(=O)(O)c(c1)ccc(c12)cc(nn2)S(=O)(=O)O,APTHZWVLHYOXKD-UHFFFAOYSA-N,-1.416,210.61586,-41.07358,401.67645,5.14047,-890.48319,-0.18531,-0.09853,-890.52362,-0.18731,-0.10507,1165.897004208,-624.27192,-0.15154,-0.04278
1140,1143,c1c(F)cc(F)c(c12)c(F)cnn2,ATVYLOJYRMFWPD-UHFFFAOYSA-N,-1.926,180.6485,-29.79193,351.74816,4.73071,-702.09359,-0.16283,-0.09178,-702.12104,-0.17283,-0.09931,869.207710352,-890.48325,-0.18538,-0.09853
1141,1144,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,AVRQJYQXIYIWNI-UHFFFAOYSA-N,-0.837,180.63802,-40.14322,352.92428,4.74037,-814.29704,-0.15144,-0.04786,-814.34054,-0.16131,-0.04211,1018.255001328,-702.09363,-0.16284,-0.09178
1142,1145,O=C(O)c1cc(C(=O)O)cc(c12)ccnn2,BCSVJGYCZKPUQA-UHFFFAOYSA-N,-2.191,207.10277,-45.40244,394.94364,5.08521,-890.46951,-0.19533,-0.10534,-890.5163,-0.19196,-0.10983,1167.715196232,-814.29705,-0.15145,-0.04788
1143,1146,O=C(O)c(c1)ccc(c12)ccnn2,BGBYEABQWRVNAP-UHFFFAOYSA-N,-2.156,189.23985,-38.49965,367.65938,4.86129,-679.56913,-0.14496,-0.03895,-679.61109,-0.1578,-0.03823,886.679793156,-890.46957,-0.19534,-0.10538
1144,1147,c1cc(F)cc(c12)ccnn2,BGNVCGBQOGOPMX-UHFFFAOYSA-N,-1.582,151.78679,-14.10428,307.79603,4.37001,-417.43771,-0.19395,-0.11235,-417.44901,-0.22269,-0.12323,461.519257188,-679.56912,-0.14494,-0.03896
1145,1148,Oc1c(O)c(O)c(O)c(c12)ccnn2,BHINGZZVQYIICP-UHFFFAOYSA-N,-1.288,171.42457,-31.30668,337.5862,4.61449,-718.08377,-0.19024,-0.09967,-718.11529,-0.19687,-0.11152,875.934223138,-417.43772,-0.19393,-0.11234
1146,1149,c1c(O)c(O)c(O)c(c12)c(O)c(nn2)O,BIEVZBPARLXXDH-UHFFFAOYSA-N,-1.664,195.79242,-31.04933,372.99617,4.90509,-794.21715,-0.20944,-0.14743,-794.24355,-0.23063,-0.14926,1040.223924283,-718.08373,-0.19022,-0.09967
1147,1150,c1cc(N)c(N)c(c12)cc(nn2)N,BJJIKQCMRYQUKQ-UHFFFAOYSA-N,-2.7,276.70294,-31.99776,495.29368,5.90876,-2287.65313,-0.25103,-0.18084,-2287.68365,-0.25163,-0.16916,2443.774649892,-794.21722,-0.20938,-0.14743
1148,1151,c1ccc(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,BJTAPZKSBBKLRM-UHFFFAOYSA-N,-1.444,200.73461,-20.51207,386.74487,5.01792,-1040.84376,-0.23558,-0.14292,-1040.86171,-0.24154,-0.13746,977.478290099,-2287.67945,-0.25158,-0.17932
1149,1152,c1cccc(c12)cc(nn2)C(=O)O,BLFJCJKTSCOLEY-UHFFFAOYSA-N,-2.175,247.72634,-32.96112,460.0701,5.61969,-1664.25139,-0.24292,-0.15782,-1664.28352,-0.24494,-0.14857,1579.999370081,-1040.85691,-0.23615,-0.14224
1150,1153,c1c(F)c(F)c(F)c(c12)ccnn2,BMBNCZNJHAYWGL-UHFFFAOYSA-N,-1.959,170.15073,-12.39045,336.17433,4.6029,-714.89904,-0.2148,-0.12789,-714.90727,-0.2345,-0.13194,753.437665312,-1664.27062,-0.24363,-0.15696
1151,1154,O=C(O)c1cccc(c12)ccnn2,BMNLBBNBOLIBOK-UHFFFAOYSA-N,-2.12,328.5179,-34.65559,555.28213,6.40107,-3534.44117,-0.27286,-0.21145,-3534.47298,-0.26557,-0.19613,4685.403394533,-714.89902,-0.21486,-0.1279
1152,1155,c1c(N)c(N)cc(c12)c(N)c(nn2)N,BNUUHJBXXHAYET-UHFFFAOYSA-N,-3.068,204.11982,-34.76218,391.9516,5.06066,-794.22055,-0.20521,-0.13927,-794.25236,-0.22733,-0.14453,1015.641661848,-3534.47693,-0.27274,-0.20971
1153,1156,c1ccc(S(=O)(=O)O)c(c12)ccnn2,BPBWMCKIXGVAGZ-UHFFFAOYSA-N,-1.737,177.86037,-22.82992,349.48978,4.71218,-605.83566,-0.20355,-0.12733,-605.85499,-0.22708,-0.13467,709.101526046,-794.22059,-0.20519,-0.13923
1154,1157,Oc1cccc(c12)cc(nn2)O,BSAMMELAAJYOKU-UHFFFAOYSA-N,-2.173,158.73019,-14.2777,319.30899,4.46449,-516.59468,-0.19975,-0.11733,-516.6058,-0.22494,-0.12498,546.044377195,-605.83568,-0.20361,-0.12727
1155,1158,c1c(N)cc(N)c(c12)ccnn2,BSLOBZGVNFPNOR-UHFFFAOYSA-N,-2.471,171.74898,-25.87069,337.39543,4.61292,-718.07545,-0.18631,-0.1031,-718.10253,-0.1918,-0.11446,878.121474245,-516.59468,-0.19969,-0.11731
1156,1159,O=C(O)c(c1)c(C(=O)O)cc(c12)c(cnn2)C(=O)O,BVDLWZPQMVLKJO-UHFFFAOYSA-N,-1.496,176.55173,-35.02245,345.51588,4.67957,-793.2415,-0.18987,-0.09641,-793.27869,-0.19724,-0.10881,990.701005539,-718.07543,-0.18632,-0.10307
1157,1160,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,CBBCAQAWMVEUMW-UHFFFAOYSA-N,-0.766,179.78087,-31.76185,351.7411,4.73066,-583.35421,-0.17099,-0.08824,-583.38771,-0.17813,-0.10714,750.195339662,-793.2415,-0.18986,-0.09641
1158,1161,c1c(O)ccc(c12)cc(nn2)O,CDYBFEZYDGWUIQ-UHFFFAOYSA-N,-1.883,220.57768,-42.43552,411.38508,5.22014,-982.60277,-0.21431,-0.14186,-982.64079,-0.23678,-0.1501,1419.216842216,-583.35424,-0.17097,-0.0882
1159,1162,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(cnn2)C(=O)O,CKAUZDXNOZRPHR-UHFFFAOYSA-N,-1.639,179.28182,-26.02909,352.93291,4.74044,-605.83282,-0.20272,-0.1242,-605.85456,-0.22771,-0.13058,710.792642821,-982.60296,-0.21427,-0.14181
1160,1163,c1c(F)ccc(c12)c(F)c(F)nn2,CLJVQWLOQJQZBY-UHFFFAOYSA-N,-1.844,170.68669,-12.19503,336.84578,4.60841,-714.89111,-0.2107,-0.12847,-714.89928,-0.22996,-0.13208,753.510203517,-605.83284,-0.20272,-0.12418
1161,1164,c1c(O)c(O)c(O)c(c12)c(O)cnn2,CLZFXBMQRXIAIX-UHFFFAOYSA-N,-1.49,177.99913,-25.41735,350.00571,4.71641,-605.82444,-0.19661,-0.12299,-605.84835,-0.22268,-0.1312,725.377924571,-714.89111,-0.21059,-0.12845
1162,1165,Nc1ccc(N)c(c12)ccnn2,CNEKLWSWXODVRV-UHFFFAOYSA-N,-2.33,188.88094,-40.29124,366.21155,4.84941,-638.66263,-0.16979,-0.07544,-638.70582,-0.18502,-0.09347,857.00645213,-605.82446,-0.19661,-0.12297
1163,1166,Nc1cc(N)cc(c12)c(N)cnn2,CNPIDUUQRIXMLP-UHFFFAOYSA-N,-2.681,194.25057,-25.07115,370.86054,4.88757,-1040.84201,-0.20859,-0.13579,-1040.86438,-0.2299,-0.1383,1001.269958483,-638.66254,-0.16978,-0.07543
1164,1167,c1c(O)c(O)c(O)c(c12)cc(nn2)O,COFADUFTVZBWJQ-UHFFFAOYSA-N,-1.464,162.33047,-18.6299,325.54138,4.51564,-567.77211,-0.20379,-0.11601,-567.78835,-0.20854,-0.1227,651.557485409,-1040.85486,-0.20985,-0.1353
1165,1168,Oc1cc(O)c(O)c(c12)ccnn2,CPUNURVMPUGMMQ-UHFFFAOYSA-N,-1.669,170.29902,-29.82192,336.71972,4.60738,-528.04457,-0.17857,-0.09414,-528.07561,-0.18968,-0.11189,647.343617501,-567.7721,-0.20375,-0.11602
1166,1169,c1ccc(C(=O)O)c(c12)cc(nn2)C(=O)O,CQSICSIBEFXGIP-UHFFFAOYSA-N,-2.406,222.28796,-39.51728,413.85288,5.24039,-982.6115,-0.22312,-0.16004,-982.64605,-0.23725,-0.16174,1361.113838253,-528.0446,-0.17852,-0.09412
1167,1170,Nc1cc(N)cc(c12)c(N)c(nn2)N,CRHAUEMBMHZCPP-UHFFFAOYSA-N,-3.002,308.98342,-37.71898,536.95907,6.2507,-2911.04903,-0.26438,-0.19914,-2911.08585,-0.26086,-0.18563,3471.042772577,-982.6118,-0.22304,-0.16001
1168,1171,c1c(N)cc(N)c(c12)c(N)c(nn2)N,CRTGWFNZOKLPAJ-UHFFFAOYSA-N,-3.031,163.41561,-25.67594,328.19611,4.53743,-567.76157,-0.20212,-0.11191,-567.78717,-0.2099,-0.12235,640.292644364,-2911.07936,-0.26471,-0.19753
1169,1172,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc(nn2)C(=O)O,CVAZHTVXGXWZSX-UHFFFAOYSA-N,-1.756,247.84337,-50.49425,454.61342,5.57491,-1170.99586,-0.22027,-0.15944,-1171.04137,-0.23718,-0.16436,1776.756193586,-567.76158,-0.2021,-0.11188
1170,1173,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)ccnn2,CWARDKLWUAPWFB-UHFFFAOYSA-N,-1.452,171.46996,-11.9792,339.34784,4.62895,-714.90331,-0.2247,-0.13279,-714.91134,-0.24014,-0.13452,746.000116235,-1170.99596,-0.22025,-0.1594
1171,1174,c1cccc(c12)cc(nn2)O,CXUGAWWYKSOLEL-UHFFFAOYSA-N,-2.08,171.1264,-37.62789,336.60207,4.60641,-718.07393,-0.18565,-0.09051,-718.11265,-0.20508,-0.10612,875.546009124,-714.90331,-0.22462,-0.13278
1172,1175,Oc1cc(O)c(O)c(c12)cc(nn2)O,DBKMOIGMDRUFRJ-UHFFFAOYSA-N,-1.51,169.87424,-24.8165,335.14062,4.59442,-528.04212,-0.15286,-0.09354,-528.06459,-0.15918,-0.10975,654.486471948,-718.0739,-0.18566,-0.0905
1173,1176,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c(nn2)C(=O)O,DBLQZWGFBKLUNM-UHFFFAOYSA-N,-1.527,179.35907,-33.71372,350.76869,4.72268,-583.35998,-0.16903,-0.07259,-583.39568,-0.18056,-0.09048,754.576210983,-528.04208,-0.15285,-0.09355
1174,1177,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc(nn2)S(=O)(=O)O,DCGJXYMWSSLXIV-UHFFFAOYSA-N,-0.656,173.30106,-35.71941,341.63063,4.64768,-718.07936,-0.19272,-0.10066,-718.11548,-0.2004,-0.1156,862.147461243,-583.36002,-0.16904,-0.07255
1175,1178,Fc1c(F)cc(F)c(c12)c(F)c(F)nn2,DEUPFTJSQYFFHA-UHFFFAOYSA-N,-3.039,166.80032,-25.91302,330.8587,4.55928,-642.91606,-0.18681,-0.10647,-642.94235,-0.19289,-0.1173,761.616063974,-718.07936,-0.19273,-0.10062
1176,1179,c1cccc(c12)cc(nn2)N,DKJAESIQEOLWNK-UHFFFAOYSA-N,-1.937,202.36578,-34.34983,387.39617,5.02327,-794.22632,-0.20692,-0.14003,-794.2553,-0.23021,-0.14431,1015.17060481,-642.91606,-0.18681,-0.1065
1177,1180,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,DKTNTGZKGZVAKF-UHFFFAOYSA-N,-0.836,189.01471,-37.16579,366.11165,4.84859,-638.6694,-0.15992,-0.06844,-638.70786,-0.17256,-0.08829,863.130493676,-794.22634,-0.20697,-0.14006
1178,1181,Fc1cc(F)cc(c12)ccnn2,DLPGDIDBYFYYQS-UHFFFAOYSA-N,-1.65,187.81436,-37.30635,363.47863,4.82698,-638.6592,-0.16309,-0.07639,-638.69992,-0.17723,-0.09504,865.082363825,-638.66929,-0.15989,-0.0684
1179,1182,O=S(=O)(O)c1cccc(c12)ccnn2,DNORBOZAAKJSOY-UHFFFAOYSA-N,-1.716,248.97619,-52.91824,458.26835,5.6049,-1171.00021,-0.21884,-0.15136,-1171.04746,-0.23798,-0.15574,1753.441552042,-638.65914,-0.16309,-0.07639
1180,1183,c1cccc(c12)c(N)cnn2,DODZTSARNRLOKY-UHFFFAOYSA-N,-1.86,222.05599,-41.21999,415.8399,5.2567,-982.60323,-0.21315,-0.15459,-982.63951,-0.23141,-0.15579,1385.964989695,-1171.00026,-0.21881,-0.15137
1181,1184,c1ccc(N)c(c12)ccnn2,DRQWPSJVDHBHKF-UHFFFAOYSA-N,-1.826,157.71755,-17.04273,318.36368,4.45674,-492.60652,-0.20636,-0.11353,-492.62103,-0.22203,-0.1237,549.860960403,-982.60364,-0.21314,-0.1546
1182,1185,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,DVGIMNQEIRNBNO-UHFFFAOYSA-N,-0.807,172.75674,-30.9269,341.01078,4.6426,-718.08383,-0.18244,-0.10798,-718.11492,-0.1891,-0.11812,866.3286734,-492.60655,-0.20639,-0.11354
1183,1186,c1c(O)c(O)cc(c12)ccnn2,DVPJPJWSXXGNQE-UHFFFAOYSA-N,-2.087,252.72086,-53.61906,467.66621,5.68203,-1170.99894,-0.21777,-0.15186,-1171.04763,-0.23685,-0.15749,1741.716833831,-718.08382,-0.18243,-0.10799
1184,1187,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)ccnn2,DVYIDOJICKHWBU-UHFFFAOYSA-N,-0.94,291.81568,-41.88742,529.05987,6.18587,-2287.66037,-0.27369,-0.18522,-2287.70219,-0.26034,-0.16518,2385.037297786,-1170.99903,-0.21791,-0.15188
1185,1188,c1c(F)c(F)cc(c12)ccnn2,DXBWUIUJGQYYDF-UHFFFAOYSA-N,-1.705,183.01195,-11.71475,356.26157,4.76776,-913.19372,-0.23496,-0.14295,-913.20133,-0.23603,-0.14184,984.669179096,-2287.68586,-0.27336,-0.18364
1186,1189,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,DXGYYQSCUCJSHG-UHFFFAOYSA-N,-0.543,162.52522,-20.3021,326.22866,4.52128,-472.74874,-0.19054,-0.10112,-472.76681,-0.19865,-0.11653,549.291007307,-913.19353,-0.23486,-0.14292
1187,1190,Nc1cc(N)c(N)c(c12)c(N)cnn2,DXRCVKCHCDZMKL-UHFFFAOYSA-N,-2.985,165.33126,-14.5499,329.94391,4.55177,-615.7449,-0.20481,-0.12257,-615.75664,-0.22792,-0.12851,645.727084725,-472.74888,-0.19059,-0.1011
1188,1191,c1cc(N)cc(c12)ccnn2,DYUQXKXLJOIFPP-UHFFFAOYSA-N,-1.932,195.80683,-22.45098,375.44577,4.9252,-1040.84934,-0.23876,-0.15084,-1040.87049,-0.24207,-0.1417,1010.613625134,-3534.47081,-0.25957,-0.1989
1189,1192,Nc1cccc(c12)c(N)c(nn2)N,FBTODIWBRRQJOE-UHFFFAOYSA-N,-2.66,160.36571,-25.25326,320.14699,4.47137,-472.74427,-0.18221,-0.0933,-472.76927,-0.20977,-0.10518,554.72596608,-615.74493,-0.20475,-0.12255
1190,1193,Nc1cc(N)cc(c12)cc(nn2)N,FEFDSKPZZPHUNI-UHFFFAOYSA-N,-2.753,160.31995,-22.6051,320.36919,4.47319,-472.73866,-0.18709,-0.10198,-472.75982,-0.19073,-0.11667,554.354669079,-1040.86195,-0.2392,-0.15014
1191,1194,Oc1ccc(O)c(c12)c(O)cnn2,FFZHAZQUVSPBHW-UHFFFAOYSA-N,-1.738,318.85324,-37.71918,568.76765,6.51175,-2911.06572,-0.2822,-0.20287,-2911.10246,-0.26571,-0.18181,3400.419064237,-472.74432,-0.18223,-0.0933
1192,1195,c1cc(N)cc(c12)cc(nn2)N,FKFWNHJKWANBSP-UHFFFAOYSA-N,-2.346,162.57725,-27.24413,325.06731,4.51175,-567.75403,-0.18697,-0.10229,-567.78273,-0.21948,-0.115,646.530019257,-472.73878,-0.18705,-0.10195
1193,1196,Nc1c(N)ccc(c12)cc(nn2)N,FKWSRRHZTSSNPO-UHFFFAOYSA-N,-2.767,238.11335,-31.74079,438.82757,5.44536,-1664.25659,-0.25106,-0.16906,-1664.28688,-0.24918,-0.15652,1669.587809398,-2911.09647,-0.28175,-0.20102
1194,1197,c1c(O)cc(O)c(c12)cc(nn2)O,FOPFABNWCPDCOT-UHFFFAOYSA-N,-1.849,165.17749,-13.89836,329.08001,4.54468,-615.74405,-0.20455,-0.12254,-615.75471,-0.22657,-0.12749,642.889022212,-567.75403,-0.1869,-0.10227
1195,1198,c1cc(F)cc(c12)c(F)c(F)nn2,FRSKTLYQZNMZED-UHFFFAOYSA-N,-1.961,293.98579,-30.03038,507.9829,6.0129,-2911.04748,-0.26408,-0.19895,-2911.07469,-0.26081,-0.18674,3607.7365376,-1664.2747,-0.25125,-0.1681
1196,1199,c1cccc(c12)c(N)c(nn2)N,FXLXSTQDZKOOJY-UHFFFAOYSA-N,-2.505,186.16175,-35.07797,358.99358,4.79018,-638.65439,-0.15365,-0.07282,-638.69119,-0.16416,-0.0914,874.323684409,-615.74409,-0.20459,-0.12255
1197,1200,c1cc(C(=O)O)cc(c12)ccnn2,FYWXDYQDXKPOPK-UHFFFAOYSA-N,-2.141,161.81939,-22.58598,324.27993,4.50529,-472.74359,-0.18338,-0.09772,-472.76616,-0.20429,-0.11228,547.685421752,-2911.07848,-0.26414,-0.1974
1198,1201,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,GAZSMXDCFNHPEC-UHFFFAOYSA-N,-1.5,179.1349,-28.96764,350.08086,4.71703,-583.36504,-0.16763,-0.07978,-583.39388,-0.17758,-0.09633,759.464576295,-638.65418,-0.15364,-0.0728
1199,1202,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)ccnn2,GBNMIGNVKCLCSC-UHFFFAOYSA-N,-1.501,181.74414,-31.82754,356.5278,4.76994,-583.36363,-0.16332,-0.0765,-583.39518,-0.17528,-0.09745,747.211073834,-472.7441,-0.18309,-0.09756
1200,1203,c1cc(F)cc(c12)c(F)cnn2,GCIFONOOHCEZJO-UHFFFAOYSA-N,-1.625,165.30902,-26.89947,327.54182,4.53206,-642.9217,-0.19366,-0.1011,-642.94834,-0.19744,-0.11191,767.960471018,-583.36504,-0.16762,-0.07979
1201,1204,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,GIGQZFCPLOEAHT-UHFFFAOYSA-N,-0.68,172.50321,-28.30168,342.62965,4.65588,-528.05465,-0.18111,-0.08652,-528.0832,-0.1915,-0.10593,640.02989467,-583.36362,-0.16332,-0.07653
1202,1205,Nc1cc(N)c(N)c(c12)c(N)c(nn2)N,GJADZDWSUKXLEQ-UHFFFAOYSA-N,-3.064,180.88908,-29.81745,354.4708,4.75306,-583.35894,-0.15916,-0.08938,-583.38776,-0.16981,-0.10757,750.814200578,-642.92168,-0.19368,-0.10106
1203,1206,c1cc(N)cc(c12)c(N)c(nn2)N,GLRKRNZVXZWWTE-UHFFFAOYSA-N,-2.674,168.56624,-33.85264,335.36743,4.59628,-642.91648,-0.19299,-0.10776,-642.95204,-0.20169,-0.12113,747.016725506,-528.05465,-0.181,-0.08648
1204,1207,c1c(N)c(N)cc(c12)cc(nn2)N,GNKFVDJMGYHBIE-UHFFFAOYSA-N,-2.716,171.42741,-11.98041,339.3833,4.62924,-714.90421,-0.22499,-0.13034,-714.91208,-0.24222,-0.13269,747.502191478,-583.35899,-0.15914,-0.08938
1205,1208,c1ccc(F)c(c12)ccnn2,GQPKXWSWQHJORA-UHFFFAOYSA-N,-1.486,169.90612,-25.87697,335.96909,4.60122,-528.05465,-0.18564,-0.09297,-528.08134,-0.19583,-0.10632,653.489978797,-642.91651,-0.19298,-0.10771
1206,1209,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,GSMRAYIFEFEXNU-UHFFFAOYSA-N,-0.758,177.85065,-24.06734,349.87232,4.71532,-605.83525,-0.20289,-0.13122,-605.855,-0.22673,-0.13809,708.407026111,-714.90423,-0.22489,-0.13031
1207,1210,c1c(N)cc(N)c(c12)cc(nn2)N,GSZWQKLKFAUFFS-UHFFFAOYSA-N,-2.798,246.7903,-52.09266,453.87736,5.56887,-1170.98941,-0.21806,-0.14972,-1171.03714,-0.23798,-0.15634,1792.029383447,-528.05466,-0.18566,-0.09297
1208,1211,Fc1ccc(F)c(c12)cc(F)nn2,GVWPQBSBVZHEGI-UHFFFAOYSA-N,-1.935,221.3098,-41.0217,412.48878,5.2292,-982.60758,-0.2123,-0.14284,-982.64411,-0.23302,-0.14897,1403.176623697,-605.83528,-0.20288,-0.1312
1209,1212,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,GXMZZBFYVNDTRQ-UHFFFAOYSA-N,-0.77,164.71229,-13.1607,327.78019,4.53401,-615.75005,-0.20905,-0.12097,-615.7592,-0.23197,-0.1266,644.353994052,-1170.98952,-0.21819,-0.14976
1210,1213,Oc1c(O)cc(O)c(c12)c(O)c(nn2)O,GZBLWIAMPKULOE-UHFFFAOYSA-N,-1.578,262.08787,-28.0153,465.04935,5.66055,-2287.64524,-0.25296,-0.18536,-2287.67159,-0.25485,-0.17569,2620.227716308,-982.60773,-0.2125,-0.1429
1211,1214,O=C(O)c1c(C(=O)O)ccc(c12)c(cnn2)C(=O)O,HBFJIPHAWNEXRF-UHFFFAOYSA-N,-1.509,195.87301,-37.4196,375.21577,4.92331,-693.96265,-0.14374,-0.06804,-694.0014,-0.1554,-0.08825,989.062842731,-615.75008,-0.20906,-0.12098
1212,1215,Fc1c(F)c(F)c(F)c(c12)ccnn2,HBOQFRYGVMACFD-UHFFFAOYSA-N,-2.43,179.87677,-34.40457,352.39145,4.73599,-583.35907,-0.17471,-0.08083,-583.39574,-0.18555,-0.09784,750.341995523,-2287.66918,-0.25342,-0.18421
1213,1216,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)ccnn2,HCRYVPMNSRQUJQ-UHFFFAOYSA-N,-0.693,181.45922,-34.45376,356.04672,4.76599,-583.35701,-0.17044,-0.08163,-583.39235,-0.183,-0.10204,741.757417361,-693.96264,-0.14374,-0.06807
1214,1217,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)ccnn2,HDOKJPXVJOMSEH-UHFFFAOYSA-N,-0.714,157.73354,-13.35771,316.31862,4.43995,-516.5931,-0.20052,-0.11888,-516.60295,-0.22611,-0.12778,552.984543549,-583.3591,-0.1747,-0.08077
1215,1218,c1cccc(c12)c(F)c(F)nn2,HFJZUEWDRWEUTF-UHFFFAOYSA-N,-1.745,302.83931,-32.47495,524.35104,6.14723,-2911.05248,-0.27755,-0.20857,-2911.08365,-0.26375,-0.18968,3535.824090132,-583.35703,-0.17042,-0.08164
1216,1219,Nc1c(N)ccc(c12)c(N)cnn2,HLVDGENXMGMPSD-UHFFFAOYSA-N,-2.704,181.01207,-34.09492,355.05438,4.75785,-583.35247,-0.1644,-0.08993,-583.38967,-0.17665,-0.1094,745.184178104,-516.59311,-0.20049,-0.11888
1217,1220,O=C(O)c(c1)c(C(=O)O)cc(c12)cc(nn2)C(=O)O,HOXAIDGGWCJMBN-UHFFFAOYSA-N,-1.841,171.49467,-12.90881,339.0709,4.62668,-714.90194,-0.22249,-0.13564,-714.91169,-0.23086,-0.13855,750.163638737,-2911.08267,-0.27762,-0.20683
1218,1221,c1cc(C(=O)O)c(C(=O)O)c(c12)c(cnn2)C(=O)O,HPIFKWCJHWAWTJ-UHFFFAOYSA-N,-1.449,310.60028,-36.08258,539.77942,6.27385,-2911.05102,-0.26234,-0.19424,-2911.08582,-0.25599,-0.17781,3435.235118842,-583.35249,-0.16438,-0.0899
1219,1222,c1c(O)c(O)cc(c12)cc(nn2)O,HSWLCWDGJLQOLO-UHFFFAOYSA-N,-1.8,177.01492,-43.61118,347.02021,4.69191,-793.22989,-0.17438,-0.09868,-793.2758,-0.1858,-0.11286,991.532095633,-714.90199,-0.22247,-0.13564
1220,1223,Oc1cccc(c12)c(O)cnn2,HTBQASNHBLDFFE-UHFFFAOYSA-N,-1.948,224.19312,-40.58881,418.5059,5.27858,-982.61035,-0.21523,-0.15215,-982.64653,-0.23457,-0.15821,1374.276108692,-2911.08204,-0.26249,-0.19235
1221,1224,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c(nn2)C(=O)O,HXFOJIQNBANZJL-UHFFFAOYSA-N,-1.474,176.91497,-11.97445,346.31634,4.68614,-814.03283,-0.21571,-0.13369,-814.04102,-0.23313,-0.13577,870.946826091,-793.22989,-0.17437,-0.09868
1222,1225,Nc1c(N)cc(N)c(c12)c(N)c(nn2)N,HZJHXEKIMJQPQV-UHFFFAOYSA-N,-3.149,261.46548,-28.66997,462.22457,5.63737,-2287.64633,-0.23603,-0.1795,-2287.67227,-0.24131,-0.16918,2594.731516708,-982.61088,-0.2153,-0.15219
1223,1226,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(cnn2)C(=O)O,HZYHALHJKDGLNW-UHFFFAOYSA-N,-1.499,272.11722,-34.06204,483.19105,5.80944,-2287.64567,-0.22718,-0.17734,-2287.67844,-0.23114,-0.16702,2534.23297107,-814.03278,-0.21557,-0.13366
1224,1227,c1c(N)ccc(c12)cc(nn2)N,IAOIAPRDTCGJFS-UHFFFAOYSA-N,-2.36,164.52605,-11.79732,328.09714,4.53662,-615.74782,-0.21932,-0.1258,-615.75587,-0.23826,-0.131,651.566004608,-2287.67103,-0.23679,-0.17799
1225,1228,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,ICXIIKBORKHZRO-UHFFFAOYSA-N,-1.614,178.53484,-33.28018,347.89717,4.69911,-583.35725,-0.1666,-0.07842,-583.39139,-0.17788,-0.09503,757.663848178,-2287.67326,-0.22854,-0.17598
1226,1229,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,IEUPRPPKWWSBEP-UHFFFAOYSA-N,-1.489,226.27958,-44.32519,424.79912,5.33023,-982.61248,-0.22127,-0.15606,-982.65224,-0.23615,-0.15209,1330.256802608,-615.74784,-0.21928,-0.12578
1227,1230,Nc1c(N)c(N)cc(c12)ccnn2,IJFNFZZZOWZDJM-UHFFFAOYSA-N,-2.69,218.98763,-41.28047,406.86368,5.18304,-982.60317,-0.21406,-0.14711,-982.63965,-0.23537,-0.15576,1417.4713617,-583.35725,-0.16659,-0.07841
1228,1231,c1cc(S(=O)(=O)O)cc(c12)c(cnn2)S(=O)(=O)O,IKSKRGWYVNVWGA-UHFFFAOYSA-N,-0.921,168.49717,-30.68967,335.50149,4.59738,-642.92176,-0.19958,-0.10385,-642.95379,-0.21096,-0.11589,743.743461392,-982.61284,-0.22127,-0.1561
1229,1232,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,IOQVEQWFZJHDIS-UHFFFAOYSA-N,-0.798,160.57276,-21.88,320.62987,4.47533,-567.76239,-0.2087,-0.10653,-567.78325,-0.21243,-0.11425,657.073182249,-982.60341,-0.21398,-0.14708
1230,1233,Oc1c(O)c(O)cc(c12)c(O)c(nn2)O,IOSSHXVOIALBCH-UHFFFAOYSA-N,-1.569,273.29673,-62.53424,496.98262,5.92262,-1359.38138,-0.22442,-0.15387,-1359.43865,-0.24122,-0.16008,2192.04972764,-642.92178,-0.19952,-0.10383
1231,1234,c1cc(O)cc(c12)cc(nn2)O,IOXNOKWEMRWDTL-UHFFFAOYSA-N,-1.883,196.25099,-36.5795,375.51609,4.92577,-693.9651,-0.15026,-0.07404,-694.0045,-0.16287,-0.09253,987.044175837,-567.76238,-0.2087,-0.1065
1232,1235,c1cc(F)c(F)c(c12)c(F)c(F)nn2,IQJJGVHFTMWRAY-UHFFFAOYSA-N,-2.412,245.26009,-49.75723,450.64041,5.5423,-1170.99596,-0.21882,-0.15237,-1171.04174,-0.23838,-0.16001,1790.467334759,-1359.38159,-0.2244,-0.15385
1233,1236,Fc1c(F)c(F)c(F)c(c12)cc(F)nn2,ITVXBTISLPZOLG-UHFFFAOYSA-N,-3.033,172.66894,-28.0936,342.95446,4.65855,-528.05112,-0.17021,-0.09287,-528.07939,-0.18062,-0.11123,639.467133299,-693.96505,-0.15025,-0.07398
1234,1237,O=C(O)c(c1)ccc(c12)c(cnn2)C(=O)O,IUMVHEFXSFFVCC-UHFFFAOYSA-N,-2.508,246.75083,-50.38001,453.36552,5.56467,-1170.99909,-0.22134,-0.1523,-1171.0441,-0.24055,-0.15886,1771.755562969,-1170.99604,-0.21868,-0.15233
1235,1238,c1c(N)c(N)cc(c12)c(N)cnn2,IURMISDHTPLUGK-UHFFFAOYSA-N,-2.787,290.26996,-69.58582,515.84487,6.07742,-1547.75611,-0.23072,-0.16141,-1547.82073,-0.24604,-0.16824,2721.728126476,-528.05111,-0.1702,-0.09286
1236,1239,Nc1cc(N)c(N)c(c12)ccnn2,IWBHNPZHSIVDKE-UHFFFAOYSA-N,-2.57,178.83204,-28.75149,349.0997,4.70898,-583.35532,-0.17512,-0.08759,-583.38475,-0.18322,-0.10364,758.224737551,-1170.9992,-0.22135,-0.15234
1237,1240,Fc1cc(F)cc(c12)cc(F)nn2,IWIRSFNISRVLKC-UHFFFAOYSA-N,-1.842,241.14994,-34.44934,439.5006,5.45088,-1664.24849,-0.22898,-0.15955,-1664.28095,-0.23988,-0.15725,1651.085189262,-1547.7562,-0.23065,-0.16143
1238,1241,c1c(N)ccc(c12)ccnn2,IXCIEYFFNCPRNQ-UHFFFAOYSA-N,-1.93,306.12256,-34.32954,541.60667,6.28884,-2911.05108,-0.27816,-0.20803,-2911.08533,-0.26609,-0.18814,3518.373060379,-583.35535,-0.17515,-0.08754
1239,1242,Fc1cc(F)cc(c12)c(F)c(F)nn2,IXIMNBRILPASHO-UHFFFAOYSA-N,-2.669,177.4718,-33.11678,347.25986,4.69388,-793.24909,-0.19009,-0.09646,-793.28256,-0.1972,-0.10739,985.961351561,-1664.26696,-0.22998,-0.15871
1240,1243,Oc1c(O)c(O)c(O)c(c12)c(O)cnn2,IXNRCFFNDAGWHO-UHFFFAOYSA-N,-1.609,163.37552,-26.33357,327.68537,4.53324,-567.76503,-0.20383,-0.10716,-567.79027,-0.21906,-0.11882,640.824378088,-2911.08112,-0.27805,-0.20635
1241,1244,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,IZUZATZUKMVCEA-UHFFFAOYSA-N,-0.779,176.3876,-11.54697,345.30488,4.67784,-814.04708,-0.23051,-0.13519,-814.05431,-0.2386,-0.13624,869.052011137,-793.24906,-0.19008,-0.09641
1242,1245,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(cnn2)S(=O)(=O)O,JAEHJZOERQDUCH-UHFFFAOYSA-N,-0.706,183.98881,-11.06899,358.8523,4.78902,-913.1914,-0.23208,-0.14433,-913.19859,-0.23885,-0.14282,978.915784598,-567.76505,-0.20374,-0.10712
1243,1246,c1c(F)ccc(c12)c(F)cnn2,JAQDIWLYTCMSGI-UHFFFAOYSA-N,-1.633,201.18331,-29.73514,384.28641,4.99775,-794.22807,-0.2123,-0.14755,-794.25266,-0.23257,-0.15389,1004.362426864,-814.04704,-0.23049,-0.13519
1244,1247,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)ccnn2,JBSDJXVILGSSHH-UHFFFAOYSA-N,-0.868,179.25312,-37.1427,350.38717,4.71955,-583.35348,-0.17064,-0.07802,-583.39406,-0.19514,-0.09481,749.754280299,-913.19106,-0.23193,-0.1443
1245,1248,c1c(O)c(O)cc(c12)c(O)cnn2,JBYWZQRNDIAZEF-UHFFFAOYSA-N,-1.831,179.34137,-27.70626,349.71005,4.71399,-583.35172,-0.17086,-0.08628,-583.37853,-0.1785,-0.10244,758.625596552,-794.22813,-0.21214,-0.14747
1246,1249,c1cc(O)c(O)c(c12)ccnn2,JFMXXXXCQNKQEF-UHFFFAOYSA-N,-2.182,172.4383,-13.45388,342.50395,4.65485,-714.90461,-0.22133,-0.1329,-714.91519,-0.23795,-0.13534,742.632152351,-583.35354,-0.17051,-0.07799
1247,1250,Fc1c(F)c(F)cc(c12)c(F)cnn2,JGBSLCJXQPCDSE-UHFFFAOYSA-N,-2.745,161.88696,-22.14606,324.55069,4.50751,-472.74271,-0.18276,-0.10114,-472.76472,-0.20136,-0.11583,547.756682767,-583.35171,-0.17087,-0.08629
1248,1251,Oc1cc(O)cc(c12)c(O)cnn2,JGOUXYOYAVQROL-UHFFFAOYSA-N,-1.729,177.95888,-12.12337,349.59627,4.71305,-814.05339,-0.22965,-0.1353,-814.06158,-0.24088,-0.13633,858.602520387,-714.90465,-0.22122,-0.13286
1249,1252,c1c(O)cc(O)c(c12)ccnn2,JISVGHLFGQKSFG-UHFFFAOYSA-N,-1.991,175.4216,-31.84694,342.50891,4.65489,-793.23882,-0.1875,-0.09306,-793.27189,-0.19178,-0.10583,1000.90364619,-472.74294,-0.18273,-0.10109
1250,1253,c1cccc(c12)c(F)cnn2,JNRXCZUZYSGNSO-UHFFFAOYSA-N,-1.498,271.48801,-30.85269,481.15453,5.79272,-2287.65486,-0.2477,-0.17968,-2287.68267,-0.24938,-0.16857,2501.591147487,-814.05344,-0.22957,-0.13528
1251,1254,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)ccnn2,JNXHOPFMPKILOV-UHFFFAOYSA-N,-1.605,272.358,-33.53496,484.97621,5.82409,-2287.64692,-0.23371,-0.17814,-2287.67911,-0.23583,-0.16755,2495.864152789,-793.23881,-0.1875,-0.09306
1252,1255,c1cc(S(=O)(=O)O)cc(c12)ccnn2,JNZWIOISRZHADV-UHFFFAOYSA-N,-1.984,164.73852,-13.02485,327.95364,4.53544,-615.7496,-0.20879,-0.12303,-615.7588,-0.23148,-0.12839,643.198181858,-2287.67982,-0.24868,-0.17834
1253,1256,O=S(=O)(O)c(c1)ccc(c12)c(cnn2)S(=O)(=O)O,JRIKXORCQJZCAF-UHFFFAOYSA-N,-1.194,225.99594,-22.24791,413.8763,5.24059,-1664.25304,-0.22572,-0.16296,-1664.27118,-0.2357,-0.15684,1735.611709319,-2287.67338,-0.23472,-0.17689
1254,1257,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc(nn2)C(=O)O,JRQQMDCFGAWBCY-UHFFFAOYSA-N,-1.599,167.75422,-35.40285,332.54395,4.57311,-642.91323,-0.18662,-0.0937,-642.95111,-0.21976,-0.10774,751.623866268,-615.74959,-0.20876,-0.12305
1255,1258,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,JTLJNAVPRWMPEY-UHFFFAOYSA-N,-1.67,162.19779,-25.8817,323.3783,4.49789,-567.7521,-0.18887,-0.10342,-567.77834,-0.2059,-0.11828,652.962149374,-1664.2722,-0.22664,-0.16196
1256,1259,Oc1c(O)ccc(c12)c(O)c(nn2)O,JUQLCORAQVPFGY-UHFFFAOYSA-N,-1.386,177.24971,-12.5189,346.96593,4.69147,-814.04166,-0.21829,-0.13074,-814.05018,-0.23649,-0.1329,864.080657391,-642.91323,-0.18656,-0.09368
1257,1260,Fc1c(F)c(F)cc(c12)cc(F)nn2,JXSWFYFBJHVIEE-UHFFFAOYSA-N,-2.717,166.11734,-30.02248,329.68586,4.54965,-642.92069,-0.20452,-0.1009,-642.95097,-0.20872,-0.10982,756.829446456,-567.75208,-0.18879,-0.10338
1258,1261,c1cc(N)cc(c12)c(N)cnn2,JYJBJZDDCZFOJI-UHFFFAOYSA-N,-2.447,162.64053,-30.09579,325.15397,4.51246,-567.74948,-0.18734,-0.10533,-567.7813,-0.21059,-0.11975,647.989764026,-814.04169,-0.21824,-0.13074
1259,1262,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)ccnn2,JZFUWRSDFIUKJZ-UHFFFAOYSA-N,-0.869,157.79958,-13.00964,316.69151,4.44301,-516.59353,-0.2033,-0.11594,-516.60289,-0.22967,-0.12477,553.197853466,-642.92069,-0.20455,-0.10088
1260,1263,O=S(=O)(O)c1cccc(c12)c(cnn2)S(=O)(=O)O,KDZWQDNIMPVKKP-UHFFFAOYSA-N,-1.035,244.96098,-51.16586,448.08406,5.52132,-1170.98984,-0.21557,-0.14742,-1171.03685,-0.23485,-0.15435,1819.558711305,-567.7495,-0.18733,-0.10533
1261,1264,Fc1cc(F)c(F)c(c12)cc(F)nn2,KHIAETMPNBFZQY-UHFFFAOYSA-N,-2.722,198.48721,-26.16076,380.79878,4.96913,-1040.84299,-0.21056,-0.13716,-1040.86679,-0.2289,-0.13839,971.786219804,-516.59355,-0.20324,-0.11594
1262,1265,c1c(F)cc(F)c(c12)ccnn2,KIKXEHOOWJJZIH-UHFFFAOYSA-N,-1.672,241.39257,-34.22925,444.83234,5.49464,-1664.24773,-0.22903,-0.15884,-1664.28043,-0.23996,-0.15567,1619.953199948,-1170.98976,-0.21557,-0.14737
1263,1266,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc(nn2)C(=O)O,KIWDYEZEZJUABY-UHFFFAOYSA-N,-1.479,251.46428,-52.58601,463.32333,5.64639,-1171.00503,-0.21711,-0.15573,-1171.0522,-0.23649,-0.15993,1742.901451759,-1040.85521,-0.21161,-0.13669
1264,1267,c1cc(C(=O)O)cc(c12)cc(nn2)C(=O)O,KJBWWNUBVNKTQV-UHFFFAOYSA-N,-2.417,242.5659,-51.64553,440.89692,5.46234,-1170.99022,-0.21848,-0.14984,-1171.03661,-0.23861,-0.1572,1811.815691205,-1664.26677,-0.23046,-0.15811
1265,1268,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(cnn2)C(=O)O,KMPJHXIMNLEXPA-UHFFFAOYSA-N,-1.472,172.44348,-28.27545,339.9349,4.63377,-718.08926,-0.18845,-0.10412,-718.11719,-0.19588,-0.1133,869.581728812,-1171.00508,-0.21715,-0.1558
1266,1269,c1ccc(O)c(c12)cc(nn2)O,KNEPRHJALMLDNQ-UHFFFAOYSA-N,-2.112,178.46444,-12.78935,350.71937,4.72227,-814.04642,-0.22598,-0.13796,-814.05616,-0.24021,-0.1379,855.856823788,-1170.99026,-0.21841,-0.14985
1267,1270,Fc1ccc(F)c(c12)c(F)cnn2,KNWZHHMZTGOENI-UHFFFAOYSA-N,-1.859,170.36423,-33.36193,336.64952,4.6068,-528.04851,-0.17396,-0.08151,-528.08387,-0.191,-0.09641,647.03958637,-718.08925,-0.18845,-0.10411
1268,1271,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,KOIFTUVMSIJWNK-UHFFFAOYSA-N,-1.512,229.7003,-25.17795,421.70858,5.30486,-1664.24239,-0.21691,-0.15959,-1664.26653,-0.22483,-0.15212,1736.912555751,-814.04641,-0.22581,-0.13791
1269,1272,O=C(O)c1c(C(=O)O)ccc(c12)cc(nn2)C(=O)O,KOXIYFCUFPHDQR-UHFFFAOYSA-N,-1.624,238.5831,-30.95841,437.97853,5.43839,-1664.25283,-0.25268,-0.17222,-1664.28229,-0.25089,-0.16024,1663.00000606,-528.0485,-0.17384,-0.08147
1270,1273,c1c(F)c(F)cc(c12)c(F)cnn2,KTLDVWIIVWYRDF-UHFFFAOYSA-N,-1.899,177.95518,-12.18549,349.93311,4.71582,-814.05063,-0.22752,-0.13933,-814.05928,-0.2354,-0.14003,858.639475224,-1664.26312,-0.21793,-0.1585
1271,1274,c1ccc(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,KVSXKANINWNOJM-UHFFFAOYSA-N,-0.904,164.65625,-12.93053,328.28008,4.53812,-615.7482,-0.20596,-0.12544,-615.75739,-0.22816,-0.13114,644.879944071,-1664.2715,-0.25317,-0.17128
1272,1275,Fc1c(F)c(F)c(F)c(c12)c(F)c(F)nn2,KYOYNCNXYGPSAO-UHFFFAOYSA-N,-3.363,272.57953,-62.85274,494.88218,5.90538,-1359.38184,-0.2216,-0.15431,-1359.43921,-0.23974,-0.16005,2205.392687167,-814.0506,-0.22751,-0.13933
1273,1276,c1c(N)c(N)c(N)c(c12)cc(nn2)N,LAGVGWZEQQEDQE-UHFFFAOYSA-N,-3.012,205.3169,-35.55258,394.4912,5.0815,-794.2294,-0.21096,-0.13935,-794.25937,-0.23182,-0.14335,988.172142586,-615.7482,-0.20593,-0.12544
1274,1277,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,LAIHKINRJGNGJM-UHFFFAOYSA-N,-1.479,245.24638,-51.22533,450.05466,5.53749,-1170.98945,-0.21782,-0.15376,-1171.03579,-0.23663,-0.16123,1798.03822326,-1359.38204,-0.22166,-0.15431
1275,1278,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc(nn2)S(=O)(=O)O,LAZKLDRQJIVYTF-UHFFFAOYSA-N,-0.633,162.88517,-24.93165,325.79488,4.51772,-567.76261,-0.20204,-0.10944,-567.78645,-0.20776,-0.12247,649.601331763,-794.22941,-0.21099,-0.13937
1276,1279,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,LHKJUNWPZTZLAV-UHFFFAOYSA-N,-0.813,169.84324,-13.63875,334.47451,4.58895,-714.89293,-0.21426,-0.12659,-714.9031,-0.23252,-0.13177,760.528163109,-1170.98956,-0.21785,-0.15377
1277,1280,O=C(O)c1cc(C(=O)O)cc(c12)c(cnn2)C(=O)O,LJHZKEPMOLLBQL-UHFFFAOYSA-N,-1.378,268.78262,-61.42693,483.73216,5.81388,-1359.37613,-0.22228,-0.15719,-1359.43198,-0.24027,-0.1637,2227.747203777,-567.7626,-0.20205,-0.10941
1278,1281,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(cnn2)S(=O)(=O)O,LLDAJPBPALXJTB-UHFFFAOYSA-N,-0.801,228.40171,-44.83625,429.87042,5.37185,-982.61171,-0.21426,-0.14457,-982.65277,-0.23413,-0.14857,1357.002048256,-714.89296,-0.21417,-0.12657
1279,1282,c1c(F)cc(F)c(c12)c(F)c(F)nn2,LNPKAWLRYSFJFE-UHFFFAOYSA-N,-2.717,171.12928,-12.6917,337.8935,4.61701,-714.89879,-0.21367,-0.12629,-714.90728,-0.23351,-0.12944,746.607884958,-1359.37633,-0.2223,-0.15717
1280,1283,c1ccc(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,LNXOMMDPJLHWEQ-UHFFFAOYSA-N,-1.028,243.39787,-31.9973,447.71309,5.51828,-1664.24991,-0.24007,-0.15659,-1664.28071,-0.24552,-0.14988,1654.012182614,-982.61197,-0.21432,-0.14459
1281,1284,c1cc(C(=O)O)cc(c12)c(cnn2)C(=O)O,LOXNUCNFMONQJD-UHFFFAOYSA-N,-2.481,188.97797,-10.56644,364.80439,4.83786,-1012.33522,-0.23956,-0.14551,-1012.34112,-0.24081,-0.14291,1111.731026377,-714.89886,-0.21368,-0.12631
1282,1285,Nc1ccc(N)c(c12)c(N)cnn2,LPMPRPXZWVXTPN-UHFFFAOYSA-N,-2.565,189.15736,-36.65968,366.304,4.85017,-638.65695,-0.17045,-0.08281,-638.69625,-0.18078,-0.10251,858.255807464,-1664.26938,-0.24063,-0.15565
1283,1286,c1cc(O)cc(c12)c(O)cnn2,LRCFBSYPNLTDJH-UHFFFAOYSA-N,-1.995,266.8235,-60.00774,480.09145,5.784,-1359.37504,-0.22788,-0.15745,-1359.42983,-0.24411,-0.1633,2233.624935685,-1012.33516,-0.23946,-0.14548
1284,1287,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc(nn2)C(=O)O,LRYNTQGZQNQYBG-UHFFFAOYSA-N,-1.777,278.95396,-32.76366,501.59705,5.96049,-2287.65012,-0.24476,-0.17822,-2287.68255,-0.23938,-0.16208,2455.356952192,-638.65662,-0.17043,-0.08278
1285,1288,Oc1ccc(O)c(c12)c(O)c(nn2)O,MAHXXQHPVZFLKN-UHFFFAOYSA-N,-1.511,296.13615,-30.05755,505.36476,5.99141,-2911.04203,-0.25743,-0.20007,-2911.06999,-0.25418,-0.1868,3589.424768674,-1359.37535,-0.22801,-0.15739
1286,1289,c1c(N)c(N)c(N)c(c12)c(N)c(nn2)N,MBRKHPTUEKPUSX-UHFFFAOYSA-N,-3.165,227.36443,-41.94391,426.63341,5.34528,-982.61236,-0.21314,-0.15559,-982.64922,-0.23275,-0.16134,1356.095809105,-2287.67718,-0.24521,-0.17686
1287,1290,c1c(F)ccc(c12)cc(F)nn2,MGSCAQYMRZESPH-UHFFFAOYSA-N,-1.658,306.98562,-38.58677,529.94732,6.19316,-2911.04045,-0.2437,-0.18887,-2911.07794,-0.24492,-0.17863,3512.742247268,-2911.07165,-0.25829,-0.19855
1288,1291,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,MJZUWCPPQRZEBZ-UHFFFAOYSA-N,-0.641,176.83344,-11.44824,347.15654,4.69303,-814.05211,-0.23057,-0.13785,-814.05918,-0.23864,-0.13834,862.936354154,-982.61248,-0.21304,-0.1556
1289,1292,Oc1cc(O)cc(c12)ccnn2,MNHITMUVWALLRT-UHFFFAOYSA-N,-2.027,224.45817,-20.94569,411.02037,5.21715,-1664.2511,-0.23523,-0.16498,-1664.26809,-0.2434,-0.15893,1748.68626698,-2911.07081,-0.24448,-0.1874
1290,1293,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc(nn2)S(=O)(=O)O,MRCNWNFAYYSDAQ-UHFFFAOYSA-N,-0.726,201.10249,-30.70195,383.93434,4.99486,-794.22682,-0.21132,-0.15011,-794.25194,-0.23229,-0.15682,1014.161380083,-814.05212,-0.2305,-0.13783
1291,1294,Oc1c(O)c(O)c(O)c(c12)c(O)c(nn2)O,MURRYQOMJBESCL-UHFFFAOYSA-N,-2.11,177.90772,-27.32707,346.91291,4.69103,-583.35388,-0.16317,-0.07461,-583.38155,-0.17142,-0.0924,764.03469466,-1664.26981,-0.23644,-0.1641
1292,1295,Fc1ccc(F)c(c12)c(F)c(F)nn2,MUULGMYGFLJVEY-UHFFFAOYSA-N,-2.722,161.69905,-30.84681,322.95578,4.49442,-567.752,-0.19075,-0.10244,-567.78353,-0.21941,-0.11264,647.565788555,-794.22688,-0.21139,-0.15013
1293,1296,c1cccc(c12)c(C(=O)O)c(nn2)C(=O)O,NAOKVTSWSRQTPR-UHFFFAOYSA-N,-2.068,252.05675,-54.85159,465.85223,5.66714,-1170.99769,-0.2196,-0.14957,-1171.0478,-0.23694,-0.15273,1746.305819747,-583.35388,-0.16319,-0.07458
1294,1297,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)ccnn2,NBCZLSRHHOHIKE-UHFFFAOYSA-N,-1.451,171.03713,-29.12943,337.05477,4.61013,-718.08629,-0.18111,-0.10796,-718.11513,-0.18997,-0.11494,878.780220256,-567.75202,-0.19071,-0.10244
1295,1298,c1cc(C(=O)O)cc(c12)c(C(=O)O)c(nn2)C(=O)O,NGWQBLBDMSXVPX-UHFFFAOYSA-N,-1.553,195.40441,-41.79854,374.04224,4.91368,-693.95905,-0.16081,-0.07212,-694.00369,-0.17223,-0.09205,984.578661715,-1170.99776,-0.21958,-0.14957
1296,1299,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,NMFHGIRKHHJABG-UHFFFAOYSA-N,-0.723,165.89792,-13.22575,332.25668,4.57075,-615.7536,-0.21627,-0.12996,-615.76388,-0.23584,-0.13329,637.080109252,-718.08628,-0.1811,-0.10796
1297,1300,Oc1c(O)c(O)cc(c12)cc(nn2)O,NMHPHGHNJQVLDL-UHFFFAOYSA-N,-1.521,290.13009,-42.85196,520.06589,6.11206,-2287.65604,-0.25228,-0.17302,-2287.69826,-0.2516,-0.16198,2394.915445601,-693.95904,-0.1608,-0.07208
1298,1301,c1c(F)ccc(c12)ccnn2,NNACQFIOXGLXGZ-UHFFFAOYSA-N,-1.583,161.89767,-22.55408,324.19359,4.50458,-567.76311,-0.20648,-0.10869,-567.78449,-0.21166,-0.11728,651.271260601,-615.75361,-0.21626,-0.12995
1299,1302,c1ccc(O)c(c12)c(O)c(nn2)O,NNCGCHJLVZDVMY-UHFFFAOYSA-N,-1.761,314.42871,-38.90763,548.6277,6.34646,-2911.04632,-0.25593,-0.1924,-2911.08502,-0.24806,-0.17486,3417.311777142,-2287.68132,-0.25271,-0.17175
1300,1303,O=C(O)c(c1)cc(C(=O)O)c(c12)ccnn2,NQUBXNNKWSPVMW-UHFFFAOYSA-N,-2.221,181.75137,-43.24354,353.51942,4.74525,-868.39094,-0.17562,-0.09261,-868.43715,-0.18581,-0.10778,1119.460283403,-567.76311,-0.20645,-0.10869
1301,1304,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,NZBCLBOXOZGDEJ-UHFFFAOYSA-N,-0.806,176.51491,-12.47164,345.5876,4.68016,-814.04629,-0.23018,-0.13682,-814.05502,-0.23289,-0.13846,871.103267255,-2911.07736,-0.25622,-0.19071
1302,1305,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)ccnn2,NZRYYHWNAPZFHF-UHFFFAOYSA-N,-0.871,200.48707,-34.02807,383.03295,4.98746,-794.21721,-0.20898,-0.13267,-794.24691,-0.2322,-0.14079,1043.84621707,-868.39093,-0.17562,-0.09263
1303,1306,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc(nn2)C(=O)O,NZZFBDUVBWQHTF-UHFFFAOYSA-N,-1.548,223.91555,-40.68162,418.69558,5.28014,-982.61275,-0.21073,-0.14714,-982.64901,-0.23194,-0.15291,1387.770459646,-814.04635,-0.23016,-0.13682
1304,1307,Oc1c(O)c(O)cc(c12)ccnn2,ODBZDHYYBYZYIL-UHFFFAOYSA-N,-1.745,226.51939,-43.26143,425.38916,5.33507,-982.61355,-0.21634,-0.14522,-982.65117,-0.23624,-0.15128,1365.265000221,-794.21726,-0.20891,-0.13265
1305,1308,O=C(O)c(c1)cc(C(=O)O)c(c12)c(cnn2)C(=O)O,OFPJPZBLXMCVAF-UHFFFAOYSA-N,-1.388,258.81086,-26.33781,458.26403,5.60487,-2287.64704,-0.2476,-0.18512,-2287.67031,-0.24892,-0.17498,2615.39504839,-982.61294,-0.21079,-0.14714
1306,1309,O=C(O)c1cccc(c12)c(cnn2)C(=O)O,OLTREVNHFIRESW-UHFFFAOYSA-N,-1.794,173.60318,-38.81297,343.30749,4.66144,-718.07461,-0.19061,-0.09935,-718.11531,-0.19935,-0.11454,861.760360007,-982.61379,-0.21638,-0.14521
1307,1310,Oc1c(O)cc(O)c(c12)cc(nn2)O,ORJQBFCWWOHEKC-UHFFFAOYSA-N,-1.445,158.7448,-14.20221,319.59482,4.46684,-516.59402,-0.19955,-0.1192,-516.60529,-0.22451,-0.12644,546.137674181,-2287.67141,-0.24853,-0.18388
1308,1311,Nc1ccc(N)c(c12)c(N)c(nn2)N,OSBOXHKRZPOEPF-UHFFFAOYSA-N,-2.864,166.27046,-26.78099,330.24197,4.55422,-642.92416,-0.19553,-0.10439,-642.95053,-0.2031,-0.11523,766.526820768,-718.0746,-0.19062,-0.09934
1309,1312,Fc1cccc(c12)c(F)c(F)nn2,OSGGVQUDTQJWAL-UHFFFAOYSA-N,-2.008,200.929,-30.27553,383.54418,4.99166,-794.23017,-0.20765,-0.14157,-794.25532,-0.22961,-0.14685,1015.112841202,-516.59401,-0.19952,-0.1192
1310,1313,Fc1c(F)ccc(c12)c(F)c(F)nn2,OTQTVQSTZNBRSW-UHFFFAOYSA-N,-2.34,319.8872,-38.96959,558.62737,6.42853,-2911.05945,-0.27997,-0.20299,-2911.09815,-0.26572,-0.18253,3394.647088417,-642.92415,-0.19553,-0.10437
1311,1314,O=C(O)c(c1)ccc(c12)c(C(=O)O)c(nn2)C(=O)O,OUCQNUCQCJNDKZ-UHFFFAOYSA-N,-1.624,241.04676,-36.07574,445.01855,5.49616,-1664.24999,-0.22378,-0.15455,-1664.28412,-0.23606,-0.1506,1650.552353407,-794.23021,-0.20766,-0.14159
1312,1315,c1cc(F)cc(c12)cc(F)nn2,OVPVEOAKOUBHSZ-UHFFFAOYSA-N,-1.575,252.51712,-54.42253,467.19738,5.67818,-1170.99788,-0.21556,-0.15218,-1171.04759,-0.23596,-0.1573,1743.185046292,-2911.09059,-0.27963,-0.201
1313,1316,c1c(F)c(F)cc(c12)c(F)c(F)nn2,OWGUUDQTIBDQSP-UHFFFAOYSA-N,-2.724,166.75033,-23.41416,330.49345,4.55628,-642.92211,-0.20289,-0.10515,-642.94492,-0.20652,-0.11446,761.332917509,-1664.26869,-0.22501,-0.1537
1314,1317,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)ccnn2,OXWITGLHIRNWIQ-UHFFFAOYSA-N,-0.881,222.33754,-39.60775,415.70231,5.25557,-982.61346,-0.21581,-0.14707,-982.64843,-0.23611,-0.15454,1382.349248824,-1170.99794,-0.21565,-0.15218
1315,1318,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)ccnn2,OYNNTSLMWCSFPH-UHFFFAOYSA-N,-0.733,201.39724,-32.29019,385.23899,5.00557,-794.21669,-0.20644,-0.14435,-794.2452,-0.22901,-0.15173,1022.619163442,-642.92211,-0.2029,-0.10514
1316,1319,Oc1cc(O)c(O)c(c12)c(O)cnn2,PIXVQNMHKPUJSY-UHFFFAOYSA-N,-1.475,173.7316,-42.14995,343.45866,4.66268,-718.06624,-0.17825,-0.10378,-718.11104,-0.18722,-0.12024,863.764460213,-982.61372,-0.21587,-0.14713
1317,1320,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,PLOIHLBUJBAEFY-UHFFFAOYSA-N,-0.818,187.49539,-30.33691,362.56223,4.81946,-638.66321,-0.15521,-0.07364,-638.69432,-0.16524,-0.09226,874.072234875,-794.21675,-0.20641,-0.14436
1318,1321,Fc1cc(F)c(F)c(c12)ccnn2,PMTWAYDPFHUGEF-UHFFFAOYSA-N,-2.015,171.11832,-12.33241,338.42347,4.62136,-714.8981,-0.22407,-0.13115,-714.90704,-0.23606,-0.13462,755.281675877,-718.06624,-0.17825,-0.10378
1319,1322,Fc1ccc(F)c(c12)ccnn2,PPRODKYBBBECFB-UHFFFAOYSA-N,-1.454,177.6241,-12.14526,348.42983,4.70348,-814.04647,-0.22917,-0.13761,-814.05496,-0.23798,-0.13804,861.68468304,-638.66298,-0.15519,-0.0736
1320,1323,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)ccnn2,PTGAXDJYFANPHX-UHFFFAOYSA-N,-0.881,226.54655,-42.41857,425.25007,5.33393,-982.61387,-0.21684,-0.14613,-982.65106,-0.23641,-0.15169,1353.22743555,-714.89814,-0.22403,-0.13114
1321,1324,Oc1c(O)c(O)c(O)c(c12)cc(nn2)O,PTZFDALRCHMPMI-UHFFFAOYSA-N,-1.664,165.85625,-13.19734,331.57562,4.56516,-615.75475,-0.21646,-0.12758,-615.76479,-0.23632,-0.13162,637.330029889,-814.04646,-0.22912,-0.13759
1322,1325,c1c(F)c(F)cc(c12)cc(F)nn2,PVIJSAJGPVAVQR-UHFFFAOYSA-N,-1.689,177.83922,-11.6698,349.18776,4.7097,-814.05236,-0.22957,-0.13575,-814.05967,-0.24453,-0.13552,854.200475701,-982.61407,-0.21689,-0.14615
1323,1326,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,PXAMQSMHFSZJGE-UHFFFAOYSA-N,-0.764,242.47236,-33.24462,448.1762,5.52208,-1664.25567,-0.25209,-0.16952,-1664.28798,-0.24785,-0.15508,1658.107076984,-615.75478,-0.21638,-0.12756
1324,1327,Fc1cc(F)c(F)c(c12)c(F)c(F)nn2,PZGJKBQHWUWCHZ-UHFFFAOYSA-N,-3.021,270.33077,-29.03984,480.35781,5.78619,-2287.66273,-0.26317,-0.19011,-2287.68939,-0.25388,-0.17315,2539.522796135,-814.05242,-0.22953,-0.13574
1325,1328,Fc1cc(F)cc(c12)c(F)cnn2,QACMLVPNPCSYNQ-UHFFFAOYSA-N,-1.925,170.43278,-31.15189,335.34406,4.59609,-718.07979,-0.1884,-0.09593,-718.11155,-0.19242,-0.10807,879.505428753,-1664.27493,-0.25253,-0.16841
1326,1329,c1ccc(N)c(c12)c(N)c(nn2)N,QCJSCQRZFSEOPS-UHFFFAOYSA-N,-2.558,302.99673,-30.3212,523.45929,6.13991,-2911.04776,-0.25174,-0.19758,-2911.07516,-0.2467,-0.18143,3502.127659751,-2287.68691,-0.26308,-0.18871
1327,1330,O=C(O)c1cc(C(=O)O)cc(c12)cc(nn2)C(=O)O,QCZNQJXZMWMPGJ-UHFFFAOYSA-N,-1.622,170.88891,-13.28541,337.58719,4.6145,-714.89149,-0.21105,-0.12887,-714.90134,-0.23135,-0.13307,755.057731411,-718.07979,-0.1884,-0.09591
1328,1331,Fc1c(F)ccc(c12)c(F)cnn2,QDSURHQJXFHDET-UHFFFAOYSA-N,-1.885,164.394,-13.99298,327.02416,4.52781,-615.74269,-0.20583,-0.12469,-615.75364,-0.22915,-0.13135,651.409848286,-2911.08008,-0.25237,-0.19582
1329,1332,c1c(N)c(N)c(N)c(c12)c(N)cnn2,QEPWVUPUHIEWRS-UHFFFAOYSA-N,-3.025,230.79353,-24.52203,424.65843,5.32907,-1664.26047,-0.22827,-0.15761,-1664.28213,-0.23592,-0.1496,1708.286071333,-714.8915,-0.21101,-0.12885
1330,1333,Oc1cc(O)cc(c12)cc(nn2)O,QHQIVBQRNMRHKB-UHFFFAOYSA-N,-1.852,177.56178,-41.70127,348.41552,4.70336,-793.22675,-0.18196,-0.1026,-793.2709,-0.18932,-0.11656,985.264387271,-615.74273,-0.20581,-0.12469
1331,1334,Oc1c(O)ccc(c12)ccnn2,QJUDLPBOGPEZBB-UHFFFAOYSA-N,-2.131,172.29697,-12.93496,341.68643,4.64814,-714.9036,-0.22116,-0.13291,-714.91327,-0.238,-0.13418,738.636041793,-1664.27972,-0.22919,-0.15654
1332,1335,c1c(F)cc(F)c(c12)cc(F)nn2,QKPAWVJNQLWSRH-UHFFFAOYSA-N,-1.771,321.36561,-41.25348,559.16239,6.43292,-2911.05281,-0.25173,-0.1918,-2911.09419,-0.24588,-0.17611,3391.07878745,-793.22676,-0.18198,-0.1026
1333,1336,O=C(O)c1cccc(c12)cc(nn2)C(=O)O,QNTKQPLICFCSKZ-UHFFFAOYSA-N,-2.538,182.94102,-11.76711,355.88638,4.76468,-913.19455,-0.23506,-0.14042,-913.20212,-0.23706,-0.13997,986.212573228,-714.90364,-0.22119,-0.13292
1334,1337,O=C(O)c1ccc(C(=O)O)c(c12)ccnn2,QOXLCXNSRSQRDW-UHFFFAOYSA-N,-1.816,171.26562,-13.34294,338.73131,4.62389,-714.89964,-0.2138,-0.12573,-714.90925,-0.23478,-0.13005,749.877733412,-2911.08486,-0.25217,-0.19018
1335,1338,Fc1c(F)cc(F)c(c12)cc(F)nn2,QSQBEYLHASOAPS-UHFFFAOYSA-N,-2.675,177.70621,-28.65265,347.24449,4.69375,-583.35604,-0.17502,-0.08384,-583.38696,-0.1843,-0.09967,763.236856844,-913.19439,-0.23497,-0.1404
1336,1339,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,QSTBUMRNGITKMB-UHFFFAOYSA-N,-0.709,231.63782,-45.96358,436.86281,5.42923,-982.61463,-0.21246,-0.14643,-982.65629,-0.2325,-0.14972,1329.579085847,-714.89971,-0.21375,-0.12573
1337,1340,Nc1c(N)ccc(c12)ccnn2,QTOYJSWTWASPSI-UHFFFAOYSA-N,-2.514,170.89298,-13.24211,337.07577,4.6103,-714.89315,-0.21338,-0.12769,-714.90296,-0.23429,-0.1317,753.422083996,-583.35609,-0.17502,-0.08385
1338,1341,O=C(O)c(c1)cc(C(=O)O)c(c12)cc(nn2)C(=O)O,QUQLPSOYQHCXBC-UHFFFAOYSA-N,-1.663,185.74072,-39.29827,358.37348,4.78509,-638.65073,-0.16942,-0.07507,-638.69298,-0.1787,-0.0944,871.091918667,-982.61484,-0.2125,-0.14641
1339,1342,O=C(O)c1c(C(=O)O)ccc(c12)ccnn2,QUZQCKTYZBYUKB-UHFFFAOYSA-N,-2.016,167.83822,-26.85081,334.45505,4.58879,-642.93098,-0.20161,-0.10964,-642.95694,-0.20684,-0.11788,749.703428107,-714.89314,-0.21329,-0.12768
1340,1343,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)ccnn2,QWCACCLJFDJHRH-UHFFFAOYSA-N,-0.694,161.71113,-19.19398,323.21121,4.49652,-567.76221,-0.19979,-0.11259,-567.77959,-0.20428,-0.12051,655.806648082,-638.65064,-0.1694,-0.07505
1341,1344,Fc1cccc(c12)c(F)cnn2,QYJNLWPVTICSQX-UHFFFAOYSA-N,-1.493,171.77092,-11.97893,340.63043,4.63947,-714.9072,-0.22268,-0.13636,-714.91539,-0.23647,-0.13821,742.531908142,-642.93096,-0.20158,-0.10964
1342,1345,Nc1cccc(c12)cc(nn2)N,QZQRAUWNVQQYLT-UHFFFAOYSA-N,-2.491,205.51974,-36.78761,394.81976,5.08419,-794.21847,-0.2046,-0.13301,-794.25251,-0.22795,-0.1379,1009.081131473,-567.76222,-0.19979,-0.1126
1343,1346,Oc1ccc(O)c(c12)cc(nn2)O,RBEDICGQMQHJAW-UHFFFAOYSA-N,-1.744,201.12879,-32.10751,384.65192,5.00075,-794.2204,-0.20448,-0.14102,-794.24811,-0.22705,-0.14595,1026.143039978,-714.9072,-0.22263,-0.13635
1344,1347,c1cc(N)c(N)c(c12)c(N)c(nn2)N,RDDIPUBBLPUTOZ-UHFFFAOYSA-N,-2.594,177.99408,-12.18642,349.55637,4.71273,-814.04939,-0.2275,-0.1417,-814.05816,-0.23361,-0.14177,858.417765638,-794.2185,-0.20457,-0.13302
1345,1348,Oc1c(O)c(O)cc(c12)c(O)cnn2,RDSDYRNIPDMMGX-UHFFFAOYSA-N,-1.487,274.03986,-28.29404,491.92316,5.8811,-2287.65615,-0.26891,-0.18991,-2287.6834,-0.25907,-0.17144,2510.902154022,-794.22047,-0.20448,-0.14102
1346,1349,c1cc(F)c(F)c(c12)c(F)cnn2,REDJGINJNLZQAU-UHFFFAOYSA-N,-2.015,170.06028,-23.17551,335.75444,4.59946,-528.05114,-0.17586,-0.09762,-528.07313,-0.18188,-0.11219,653.914833701,-814.04936,-0.22751,-0.1417
1347,1350,c1c(N)ccc(c12)c(N)cnn2,ROHYMFNENNDNKI-UHFFFAOYSA-N,-2.459,228.47578,-42.6384,429.05674,5.36517,-982.62215,-0.21429,-0.15103,-982.65855,-0.23428,-0.15452,1334.764454402,-2287.6822,-0.26875,-0.18822
1348,1351,Nc1cccc(c12)ccnn2,RSGJRKSGEFJCKO-UHFFFAOYSA-N,-1.86,200.90717,-33.68822,384.33842,4.99818,-794.21779,-0.20695,-0.13329,-794.24915,-0.22886,-0.14038,1043.974994664,-528.05117,-0.17586,-0.09762
1349,1352,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c(nn2)C(=O)O,RSMBKDVQXOGZAL-UHFFFAOYSA-N,-1.588,265.05344,-31.02539,470.09143,5.70193,-2287.63857,-0.23153,-0.17702,-2287.66859,-0.23375,-0.16621,2599.076081,-982.62258,-0.21431,-0.15104
1350,1353,Nc1c(N)cc(N)c(c12)ccnn2,RTDOJXQDOBXDPN-UHFFFAOYSA-N,-2.601,164.40242,-13.60218,326.94598,4.52717,-615.74426,-0.20819,-0.12114,-615.75468,-0.23236,-0.12817,651.389528219,-794.21782,-0.20692,-0.13331
1351,1354,O=C(O)c1ccc(C(=O)O)c(c12)cc(nn2)C(=O)O,RVSDTWPZILVSNU-UHFFFAOYSA-N,-1.49,171.86448,-24.25806,340.56827,4.63896,-528.05831,-0.17028,-0.08997,-528.08002,-0.17928,-0.10727,649.649364589,-2287.66489,-0.23223,-0.17545
1352,1355,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc(nn2)S(=O)(=O)O,RWKRWJBOOGXMQU-UHFFFAOYSA-N,-0.624,167.6405,-26.59642,333.159,4.57816,-642.92488,-0.18686,-0.11358,-642.95038,-0.19284,-0.12249,756.474315266,-615.74432,-0.20816,-0.12115
1353,1356,Nc1c(N)cc(N)c(c12)cc(nn2)N,RWXIKWBGQMFHJJ-UHFFFAOYSA-N,-3.023,186.54239,-34.89545,360.79889,4.80499,-638.65748,-0.16485,-0.07757,-638.69484,-0.17373,-0.09586,871.314876371,-528.0583,-0.17026,-0.09001
1354,1357,Fc1c(F)cc(F)c(c12)ccnn2,RXAWLHSSOIASSP-UHFFFAOYSA-N,-2.016,171.00155,-31.54397,336.91071,4.60895,-718.07982,-0.20194,-0.09773,-718.11188,-0.20561,-0.10744,871.904215327,-642.92486,-0.18687,-0.11358
1355,1358,c1ccc(C(=O)O)c(c12)ccnn2,SBOYQBCZZDCSSY-UHFFFAOYSA-N,-2.076,169.72158,-12.61309,334.65054,4.5904,-714.89358,-0.21475,-0.12552,-714.90206,-0.23461,-0.12991,759.227322395,-638.65735,-0.16481,-0.07753
1356,1359,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,SBWCAJPPBPQXIA-UHFFFAOYSA-N,-0.681,170.49259,-32.99269,337.07187,4.61027,-528.04847,-0.17271,-0.08414,-528.08347,-0.1971,-0.09974,645.867556523,-718.07979,-0.20195,-0.0977
1357,1360,c1cc(N)c(N)c(c12)c(N)cnn2,SDDYVCLJAFNNRP-UHFFFAOYSA-N,-2.57,161.11859,-17.57004,322.29061,4.48896,-472.7486,-0.18527,-0.09989,-472.76319,-0.18935,-0.11293,556.632991991,-714.89353,-0.21467,-0.1255
1358,1361,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(cnn2)S(=O)(=O)O,SFPXPVMQVVSAEO-UHFFFAOYSA-N,-0.786,249.53462,-52.55311,459.64956,5.61624,-1170.99616,-0.21972,-0.15085,-1171.04441,-0.23866,-0.15668,1758.673403647,-528.04848,-0.17272,-0.08415
1359,1362,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,SGILTHKBLPACED-UHFFFAOYSA-N,-0.858,178.70203,-29.06698,348.45072,4.70365,-583.34881,-0.16084,-0.09367,-583.37883,-0.16953,-0.10995,758.622578474,-472.74874,-0.18525,-0.09992
1360,1363,c1cc(O)cc(c12)c(O)c(nn2)O,SJWYLYQLUZHQTQ-UHFFFAOYSA-N,-1.841,228.64922,-44.19731,429.68637,5.37034,-982.613,-0.21135,-0.14915,-982.65193,-0.23167,-0.1521,1352.490074645,-1170.99625,-0.21964,-0.15084
1361,1364,O=C(O)c1cccc(c12)c(C(=O)O)c(nn2)C(=O)O,SRSPGMHBQCZHJE-UHFFFAOYSA-N,-1.516,280.00678,-32.33074,504.18114,5.9817,-2287.66668,-0.25678,-0.1769,-2287.69711,-0.25113,-0.16075,2412.784112671,-583.34885,-0.16084,-0.09363
1362,1365,c1ccc(F)c(c12)c(F)c(F)nn2,SSAOMSDPXPRIAZ-UHFFFAOYSA-N,-2.008,189.48238,-35.09369,367.09097,4.85663,-638.65733,-0.14966,-0.08906,-638.69411,-0.16177,-0.10741,861.550240783,-982.61322,-0.21135,-0.14917
1363,1366,O=S(=O)(O)c(c1)ccc(c12)ccnn2,SSFCJGUGKCJPLT-UHFFFAOYSA-N,-1.975,170.8938,-13.13831,337.44728,4.61335,-714.89074,-0.21089,-0.13073,-714.90055,-0.23108,-0.13453,755.247372128,-2287.69324,-0.25708,-0.17529
1364,1367,c1ccc(N)c(c12)cc(nn2)N,SUMYEVCIOLGNPK-UHFFFAOYSA-N,-2.514,174.82706,-21.81481,342.03669,4.65101,-605.83382,-0.19949,-0.13082,-605.85122,-0.22555,-0.13732,723.909899794,-638.65713,-0.14966,-0.08908
1365,1368,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,SVCOGDURSSUXLF-UHFFFAOYSA-N,-0.861,275.5637,-32.25882,488.93805,5.8566,-2287.65351,-0.25098,-0.18036,-2287.68419,-0.25186,-0.16923,2481.639162268,-714.89073,-0.21089,-0.13073
1366,1369,Nc1ccc(N)c(c12)cc(nn2)N,SZLGMDMIFCNYST-UHFFFAOYSA-N,-2.71,176.90803,-32.27173,344.7846,4.67357,-583.34808,-0.17381,-0.08079,-583.38287,-0.18031,-0.09797,761.89992403,-605.83385,-0.19968,-0.1308
1367,1370,c1c(O)ccc(c12)ccnn2,TVQZTIHYLLXSFD-UHFFFAOYSA-N,-2.209,285.04092,-41.03823,505.5723,5.99312,-2287.65705,-0.26354,-0.18704,-2287.69791,-0.25602,-0.17182,2450.706212174,-2287.67922,-0.25145,-0.17885
1368,1371,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(cnn2)C(=O)O,UBNHQXLHYFWAHM-UHFFFAOYSA-N,-1.626,340.27421,-36.22653,597.80791,6.75007,-3534.44385,-0.26507,-0.21342,-3534.47974,-0.25625,-0.19556,4579.5800207,-583.34814,-0.17384,-0.08075
1369,1372,Oc1cccc(c12)ccnn2,UCYUOFIVFHOUTP-UHFFFAOYSA-N,-2.18,168.11006,-31.44546,334.40434,4.58838,-642.92344,-0.19994,-0.09901,-642.955,-0.20925,-0.1119,752.262416691,-2287.68207,-0.26371,-0.18563
1370,1373,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,UDIYIQRYVKOAIT-UHFFFAOYSA-N,-0.731,226.59648,-44.62135,425.36804,5.3349,-982.60298,-0.2107,-0.14068,-982.64427,-0.23226,-0.14736,1377.137905827,-3534.48129,-0.26528,-0.2116
1371,1374,c1cc(N)c(N)c(c12)ccnn2,UECFJWHQYOQVDP-UHFFFAOYSA-N,-2.496,169.9225,-11.79505,335.62349,4.59838,-714.89781,-0.22532,-0.13116,-714.90558,-0.23536,-0.13475,761.244793522,-642.92344,-0.19992,-0.09897
1372,1375,Oc1ccc(O)c(c12)ccnn2,UFEMLHBNFAOGCE-UHFFFAOYSA-N,-1.92,198.58351,-25.85899,380.53495,4.96696,-1040.84203,-0.21022,-0.13508,-1040.86634,-0.22907,-0.13661,972.312355952,-982.60315,-0.21079,-0.14068
1373,1376,c1cccc(c12)c(O)cnn2,UFMBERDMCRCVSM-UHFFFAOYSA-N,-2.18,171.01395,-28.86546,338.37412,4.62096,-528.04797,-0.16998,-0.09273,-528.07588,-0.17715,-0.11129,648.354737367,-714.89784,-0.22526,-0.13114
1374,1377,Oc1c(O)cc(O)c(c12)ccnn2,UGJWMFLZTPTOMB-UHFFFAOYSA-N,-1.695,339.60047,-37.75259,577.46041,6.58309,-3534.44436,-0.2868,-0.22115,-3534.48256,-0.27129,-0.20078,4623.439111103,-1040.85465,-0.21157,-0.13464
1375,1378,c1c(F)c(F)c(F)c(c12)c(F)c(F)nn2,UKDXSOCTOKWOFU-UHFFFAOYSA-N,-3.033,180.56342,-31.8437,353.3338,4.74373,-583.35076,-0.14062,-0.08502,-583.38044,-0.15169,-0.10504,753.753973673,-528.04794,-0.16999,-0.09271
1376,1379,c1c(O)c(O)cc(c12)c(O)c(nn2)O,UKUHGHRNVFATEB-UHFFFAOYSA-N,-1.532,157.45441,-22.47832,317.49488,4.44961,-492.5939,-0.18994,-0.11001,-492.61618,-0.22073,-0.1214,547.804934483,-3534.48065,-0.28622,-0.21917
1377,1380,c1ccc(O)c(c12)c(O)cnn2,ULLYIEZJCFBVJX-UHFFFAOYSA-N,-1.856,242.07831,-49.68015,441.37726,5.46628,-1170.99261,-0.21957,-0.15072,-1171.03755,-0.23852,-0.15849,1813.017136395,-583.35074,-0.14062,-0.08505
1378,1381,Nc1c(N)c(N)c(N)c(c12)c(N)cnn2,UODBNYMQOPUVBU-UHFFFAOYSA-N,-3.16,156.35018,-14.31661,315.16689,4.4305,-492.6045,-0.20936,-0.11448,-492.61615,-0.21441,-0.12183,557.823399344,-492.59392,-0.18988,-0.11
1379,1382,c1c(N)c(N)cc(c12)ccnn2,UOLSLBKBQPLQNS-UHFFFAOYSA-N,-2.348,287.36951,-39.97938,516.77788,6.08508,-2287.6589,-0.27174,-0.18399,-2287.69896,-0.26127,-0.16649,2438.163098715,-1170.9927,-0.21951,-0.15071
1380,1383,Fc1c(F)cc(F)c(c12)c(F)cnn2,UPCGGQBPBMGSHR-UHFFFAOYSA-N,-2.739,169.1371,-27.1083,333.67817,4.58242,-528.04392,-0.1817,-0.09594,-528.07166,-0.18581,-0.11186,651.812732613,-492.6045,-0.20936,-0.11449
1381,1384,c1c(N)ccc(c12)c(N)c(nn2)N,UXBHZAGFKNOPNH-UHFFFAOYSA-N,-2.767,161.67061,-21.74305,322.83276,4.49341,-567.75743,-0.19184,-0.11168,-567.77814,-0.19712,-0.12136,656.321801472,-2287.6847,-0.27136,-0.18244
1382,1385,Fc1c(F)ccc(c12)cc(F)nn2,VBYYHBXUNBJDCL-UHFFFAOYSA-N,-1.844,156.07316,-22.09113,313.74583,4.41884,-492.59428,-0.1932,-0.10705,-492.61556,-0.22448,-0.11644,554.870656906,-528.04393,-0.18166,-0.0959
1383,1386,Nc1c(N)ccc(c12)c(N)c(nn2)N,VDFLIEDKMQPAJY-UHFFFAOYSA-N,-2.641,167.00489,-25.68041,331.08663,4.56115,-642.91558,-0.18713,-0.10946,-642.94132,-0.19247,-0.11969,761.234983214,-567.75743,-0.19183,-0.11169
1384,1387,Fc1cc(F)c(F)c(c12)c(F)cnn2,VGDHYIKGAVQMFL-UHFFFAOYSA-N,-2.731,182.79647,-10.75293,355.34136,4.7602,-913.19459,-0.2352,-0.14053,-913.20058,-0.24263,-0.13914,982.884611089,-492.5943,-0.19321,-0.10707
1385,1388,c1cc(O)cc(c12)ccnn2,VITWLPFZOYHMOK-UHFFFAOYSA-N,-2.108,173.26047,-35.43438,341.98702,4.65061,-718.0821,-0.19621,-0.0952,-718.11963,-0.2071,-0.1084,860.383074494,-642.91562,-0.18716,-0.10946
1386,1389,c1c(N)c(N)c(N)c(c12)ccnn2,VJWUCJREWXDPFQ-UHFFFAOYSA-N,-2.701,160.75118,-27.39027,320.29496,4.47258,-567.75671,-0.18955,-0.0991,-567.78421,-0.21413,-0.11265,660.382403772,-913.1943,-0.23514,-0.14053
1387,1390,c1c(F)c(F)c(F)c(c12)cc(F)nn2,VNGCGYNLNRMYRE-UHFFFAOYSA-N,-2.724,193.84657,-38.65227,369.78163,4.87871,-693.95442,-0.15655,-0.0737,-693.9958,-0.16746,-0.09164,994.428936928,-718.08209,-0.19617,-0.09517
1388,1391,Fc1c(F)c(F)cc(c12)c(F)c(F)nn2,VNRCIDQXOODEFC-UHFFFAOYSA-N,-3.043,170.69647,-28.66825,337.82132,4.61642,-528.0485,-0.1775,-0.09065,-528.07808,-0.20396,-0.10707,645.470927426,-567.7567,-0.18959,-0.0991
1389,1392,c1cc(O)c(O)c(c12)c(O)cnn2,VOSVCRCGWQBCHR-UHFFFAOYSA-N,-1.669,176.32472,-12.71436,345.0313,4.67559,-814.04095,-0.21928,-0.13287,-814.04985,-0.23609,-0.13533,869.717398797,-693.95445,-0.15654,-0.07367
1390,1393,c1cc(F)c(F)c(c12)cc(F)nn2,VRGIGRLOKLIJKY-UHFFFAOYSA-N,-1.847,180.11026,-33.61311,352.8742,4.73996,-583.3576,-0.17192,-0.08509,-583.394,-0.18518,-0.10114,748.599413209,-528.04855,-0.17738,-0.09062
1391,1394,c1ccc(C(=O)O)c(c12)c(cnn2)C(=O)O,VRMJYNVRZJPJTA-UHFFFAOYSA-N,-1.701,172.09115,-13.46936,341.45884,4.64627,-714.8974,-0.22099,-0.13505,-714.90836,-0.2344,-0.13683,747.03549644,-814.0409,-0.21926,-0.13286
1392,1395,Fc1cccc(c12)cc(F)nn2,VTODIYSEDXTBRC-UHFFFAOYSA-N,-1.696,188.17963,-34.90088,363.96682,4.83099,-638.66661,-0.15997,-0.0798,-638.7028,-0.17182,-0.09687,865.555665179,-583.35762,-0.17192,-0.08506
1393,1396,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,VVIIZHFCQFAZGY-UHFFFAOYSA-N,-0.701,176.28161,-12.89932,344.95314,4.67495,-814.04131,-0.21933,-0.1306,-814.05028,-0.23646,-0.1334,870.869766977,-714.89737,-0.22094,-0.13504
1394,1397,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c(nn2)C(=O)O,VYFCJYZANZQSFH-UHFFFAOYSA-N,-1.479,157.40474,-22.8684,317.07222,4.44614,-492.59557,-0.19125,-0.10736,-492.61745,-0.22201,-0.11913,547.757130833,-638.66628,-0.15995,-0.07978
1395,1398,Oc1cc(O)c(O)c(c12)c(O)c(nn2)O,VYUFRASFCYGWLQ-UHFFFAOYSA-N,-1.547,178.28467,-32.87109,347.95121,4.69955,-583.34754,-0.17656,-0.08832,-583.38189,-0.18851,-0.10595,756.044668658,-814.04128,-0.21928,-0.13059
1396,1399,c1cccc(c12)cc(F)nn2,VZNVDOLGGZXWDI-UHFFFAOYSA-N,-1.498,177.79252,-11.24062,349.31026,4.71071,-814.05002,-0.2273,-0.13909,-814.05721,-0.24109,-0.13901,855.872146279,-492.59559,-0.19115,-0.10732
1397,1400,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,WAQIAKYGTYZHJI-UHFFFAOYSA-N,-0.588,183.96284,-11.42813,358.09909,4.78284,-913.19499,-0.23404,-0.14041,-913.20218,-0.24346,-0.13919,977.169513704,-583.34756,-0.17649,-0.08827
1398,1401,c1ccc(F)c(c12)cc(F)nn2,WDTXOJZLPRZGQI-UHFFFAOYSA-N,-1.75,165.8934,-31.71831,328.40061,4.53911,-642.91423,-0.18724,-0.09502,-642.94712,-0.20452,-0.10942,765.103102436,-814.05,-0.22735,-0.13909
1399,1402,c1cc(O)c(O)c(c12)cc(nn2)O,WEKRJSBZJJAKKH-UHFFFAOYSA-N,-1.812,171.3644,-11.95517,339.05111,4.62651,-714.90226,-0.22255,-0.13383,-714.91045,-0.23749,-0.13633,747.373151842,-913.19484,-0.23392,-0.14037
1400,1403,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,WGHFVAGXTJTOLA-UHFFFAOYSA-N,-0.698,196.19643,-31.43896,373.6689,4.91061,-794.21718,-0.20837,-0.13714,-794.24479,-0.23222,-0.14658,1058.339571806,-642.91426,-0.18723,-0.09502
1401,1404,O=C(O)c(c1)ccc(c12)cc(nn2)C(=O)O,WIPBSGMZXYTVKW-UHFFFAOYSA-N,-2.343,165.57506,-13.68475,331.05717,4.56091,-615.74878,-0.21574,-0.12877,-615.76011,-0.23279,-0.13373,645.9535987,-714.90226,-0.22256,-0.13383
1402,1405,c1c(O)cc(O)c(c12)c(O)c(nn2)O,WKKZLNJVFWTDNW-UHFFFAOYSA-N,-1.515,268.31646,-27.63254,477.02239,5.75881,-2287.65853,-0.26968,-0.19363,-2287.68384,-0.25972,-0.17501,2529.30936573,-794.21723,-0.20826,-0.1371
1403,1406,Nc1c(N)cc(N)c(c12)c(N)cnn2,WKTGLTLVVYOMBL-UHFFFAOYSA-N,-3.014,269.68537,-60.30919,487.83867,5.84758,-1359.38081,-0.22365,-0.15688,-1359.43652,-0.24293,-0.16425,2215.36294424,-615.74885,-0.21567,-0.12874
1404,1407,c1c(F)c(F)c(F)c(c12)c(F)cnn2,WOICUZMMSGVMSC-UHFFFAOYSA-N,-2.732,175.70335,-37.28145,343.5788,4.66367,-793.2399,-0.18416,-0.09775,-793.27941,-0.18815,-0.10954,995.786057992,-2287.68386,-0.26978,-0.19211
1405,1408,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,WQVFUCIAQPBRRP-UHFFFAOYSA-N,-0.829,158.94047,-13.04252,320.59088,4.47501,-516.59785,-0.21076,-0.12312,-516.60804,-0.23405,-0.13011,547.985087866,-1359.38105,-0.22369,-0.15696
1406,1409,c1c(O)ccc(c12)c(O)c(nn2)O,WSCTZIUZXSRIMJ-UHFFFAOYSA-N,-1.817,307.91046,-30.50501,533.54285,6.22266,-2911.06779,-0.26459,-0.19682,-2911.09602,-0.25853,-0.17999,3413.87384998,-793.23986,-0.18416,-0.09774
1407,1410,O=C(O)c1ccc(C(=O)O)c(c12)c(cnn2)C(=O)O,WVQKTKVCYKRXAW-UHFFFAOYSA-N,-1.56,164.85912,-12.30957,328.99926,4.54402,-615.75269,-0.21734,-0.12983,-615.76145,-0.23364,-0.13487,646.149085326,-516.59789,-0.2107,-0.1231
1408,1411,c1c(O)c(O)c(O)c(c12)ccnn2,WVYAARPIRDARQE-UHFFFAOYSA-N,-1.766,168.08238,-29.42493,333.5227,4.58114,-642.92027,-0.19457,-0.10467,-642.95002,-0.20062,-0.11884,752.428573899,-2911.10008,-0.2649,-0.19489
1409,1412,Fc1c(F)c(F)c(F)c(c12)c(F)cnn2,WXWIMUAIWOCDEU-UHFFFAOYSA-N,-3.041,205.3439,-34.60545,394.94838,5.08525,-794.22949,-0.21117,-0.13962,-794.25904,-0.23202,-0.14331,986.838302452,-615.75271,-0.2173,-0.12982
1410,1413,Fc1c(F)c(F)cc(c12)ccnn2,WYNIIDSSWHOUSA-UHFFFAOYSA-N,-1.981,171.88956,-35.06037,339.25806,4.62821,-718.08058,-0.19027,-0.10257,-718.11722,-0.19934,-0.11397,869.239933595,-642.92026,-0.19458,-0.10462
1411,1414,Nc1c(N)c(N)c(N)c(c12)c(N)c(nn2)N,XDAUSRISXXLCBL-UHFFFAOYSA-N,-3.524,186.51905,-34.05525,359.67783,4.79579,-638.65712,-0.15869,-0.07489,-638.69336,-0.16978,-0.09315,873.096633471,-4157.85976,-0.26991,-0.21849
1412,1415,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)ccnn2,XJGGXBRCVPMBFS-UHFFFAOYSA-N,-1.523,176.14541,-11.70128,344.79995,4.67369,-814.04151,-0.21948,-0.13078,-814.04871,-0.2364,-0.1329,868.618857075,-794.22951,-0.21124,-0.13967
1413,1416,Nc1cc(N)c(N)c(c12)cc(nn2)N,XKVBYALDIUSTOP-UHFFFAOYSA-N,-2.991,168.18753,-31.10762,334.43676,4.58864,-642.92169,-0.1971,-0.1028,-642.95352,-0.20706,-0.11469,750.627056983,-718.08059,-0.19027,-0.10253
1414,1417,c1cc(S(=O)(=O)O)cc(c12)cc(nn2)S(=O)(=O)O,XLTCJIUZMGRSBH-UHFFFAOYSA-N,-1.496,222.38307,-41.53146,416.00185,5.25803,-982.60379,-0.21246,-0.14566,-982.64149,-0.23342,-0.15315,1395.891453335,-638.65693,-0.15869,-0.07489
1415,1418,Oc1cccc(c12)c(O)c(nn2)O,XOVJRKBJGBJQGY-UHFFFAOYSA-N,-1.675,167.3738,-31.72662,331.53167,4.5648,-642.91158,-0.18669,-0.09874,-642.94386,-0.20678,-0.11459,758.535420159,-814.04146,-0.21946,-0.13078
1416,1419,c1cc(C(=O)O)c(C(=O)O)c(c12)cc(nn2)C(=O)O,XPUYEFJVQMNQQD-UHFFFAOYSA-N,-1.53,182.29368,-11.57071,353.97315,4.74897,-913.18267,-0.22396,-0.1356,-913.18986,-0.23923,-0.13647,992.056962268,-3534.48191,-0.26052,-0.20342
1417,1420,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)ccnn2,XRNPPNFVADHTEA-UHFFFAOYSA-N,-0.68,171.34879,-13.73533,338.49799,4.62197,-714.88724,-0.20944,-0.12744,-714.89801,-0.2297,-0.13107,754.542241523,-642.92169,-0.19708,-0.10276
1418,1421,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,XRPWOKLUPKKNHO-UHFFFAOYSA-N,-0.521,203.51047,-43.10069,385.14756,5.00482,-749.26243,-0.14936,-0.07063,-749.30735,-0.16165,-0.08944,1113.105619852,-982.60399,-0.21248,-0.14572
1419,1422,Fc1cccc(c12)ccnn2,XRQVZNNVNYZTPC-UHFFFAOYSA-N,-1.498,224.56203,-43.63665,420.55369,5.29539,-982.60366,-0.21268,-0.1423,-982.64429,-0.23157,-0.1472,1403.083549983,-642.91156,-0.1866,-0.0987
1420,1423,Fc1c(F)ccc(c12)ccnn2,XSBKBPBLKPOPTJ-UHFFFAOYSA-N,-1.759,189.93519,-32.51193,367.93156,4.86353,-638.66262,-0.16433,-0.08042,-638.69625,-0.17505,-0.09949,862.211992269,-913.18245,-0.22387,-0.13559
1421,1424,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(cnn2)S(=O)(=O)O,XTOSZUQAHIZFDN-UHFFFAOYSA-N,-0.739,247.69016,-33.51117,459.68641,5.61654,-1664.25216,-0.24255,-0.15892,-1664.28406,-0.24478,-0.14986,1584.169372064,-714.88724,-0.20936,-0.12742
1422,1425,c1cc(F)c(F)c(c12)ccnn2,XUCFSGNPEPDYPT-UHFFFAOYSA-N,-1.761,167.0791,-23.47466,332.10061,4.56947,-642.93217,-0.19721,-0.10519,-642.95447,-0.20423,-0.11405,762.3005943,-749.26237,-0.14936,-0.07064
1423,1426,O=C(O)c(c1)c(C(=O)O)cc(c12)ccnn2,XUTNFNHFNAQSDQ-UHFFFAOYSA-N,-1.841,223.37681,-42.96745,419.41324,5.28603,-982.60933,-0.21623,-0.15325,-982.64706,-0.23551,-0.15384,1362.875310539,-982.60381,-0.21266,-0.14232
1424,1427,Nc1c(N)c(N)c(N)c(c12)ccnn2,XVKLZVRNAPCBPO-UHFFFAOYSA-N,-2.619,307.60553,-31.2542,534.38046,6.22954,-2911.05305,-0.25606,-0.19653,-2911.0829,-0.25045,-0.18051,3433.398374894,-638.6625,-0.16431,-0.08047
1425,1428,Nc1c(N)c(N)c(N)c(c12)cc(nn2)N,XVKRODAPCVIHGQ-UHFFFAOYSA-N,-3.165,158.43591,-14.78294,318.60372,4.45871,-516.58902,-0.19912,-0.11791,-516.60154,-0.22561,-0.12671,553.891530252,-1664.27095,-0.24308,-0.15801
1426,1429,c1cccc(c12)c(S(=O)(=O)O)c(nn2)S(=O)(=O)O,XWSLJRLAWFVYNX-UHFFFAOYSA-N,-0.797,164.94942,-14.42086,328.86399,4.54291,-615.73822,-0.20442,-0.12421,-615.75022,-0.22752,-0.1298,650.55487356,-642.93216,-0.19718,-0.1052
1427,1430,Nc1c(N)c(N)cc(c12)cc(nn2)N,XYTQXCMOPLNAAW-UHFFFAOYSA-N,-3.032,272.98181,-32.62497,491.22013,5.87533,-2287.66244,-0.24429,-0.17744,-2287.69272,-0.2467,-0.16775,2497.410808002,-982.60954,-0.21622,-0.15325
1428,1431,c1cccc(c12)c(O)c(nn2)O,XYYSYQXZORUJPN-UHFFFAOYSA-N,-2.084,164.25933,-12.9887,326.60581,4.52438,-615.74284,-0.2059,-0.12337,-615.75209,-0.22818,-0.12945,649.437652422,-2911.05994,-0.23756,-0.18608
1429,1432,c1cccc(c12)c(cnn2)S(=O)(=O)O,YAWYJBGHSANSRA-UHFFFAOYSA-N,-1.716,198.76165,-32.61612,379.71586,4.96024,-794.21927,-0.21448,-0.14955,-794.24917,-0.23137,-0.14691,1022.006737673,-2911.08528,-0.25663,-0.19488
1430,1433,c1ccc(N)c(c12)c(N)cnn2,YOALHJZXPQBGAF-UHFFFAOYSA-N,-2.272,187.06174,-31.6821,360.30799,4.80096,-638.65367,-0.17191,-0.08695,-638.68558,-0.17993,-0.10281,873.671560574,-516.58907,-0.1991,-0.11791
1431,1434,Oc1cc(O)cc(c12)c(O)c(nn2)O,YPXZWRTXLFOMFG-UHFFFAOYSA-N,-1.434,197.8449,-38.27325,378.82191,4.9529,-693.96166,-0.15669,-0.079,-693.99991,-0.16857,-0.0983,981.290319554,-615.7382,-0.2044,-0.1242
1432,1435,Nc1cc(N)cc(c12)ccnn2,YRKODZVUHBVSJU-UHFFFAOYSA-N,-2.458,229.86954,-20.84493,422.0833,5.30794,-1664.24756,-0.23736,-0.16369,-1664.2656,-0.24551,-0.1582,1735.324848549,-2287.68856,-0.24528,-0.17607
1433,1436,Oc1c(O)ccc(c12)cc(nn2)O,YSHMHGNJHBRYBA-UHFFFAOYSA-N,-1.817,189.60938,-35.39582,367.22191,4.8577,-638.66365,-0.15825,-0.07921,-638.69953,-0.17063,-0.09891,859.658293903,-615.74283,-0.20584,-0.12335
1434,1437,c1c(O)ccc(c12)c(O)cnn2,YWEBRRZIQBKKEK-UHFFFAOYSA-N,-2.056,162.49125,-22.21147,324.97303,4.51098,-567.76614,-0.20554,-0.10413,-567.78706,-0.2146,-0.11581,655.079297185,-794.21933,-0.21447,-0.14954
1435,1438,Oc1c(O)cc(O)c(c12)c(O)cnn2,YYEAHXSYJLSAHA-UHFFFAOYSA-N,-1.482,194.64011,-23.38921,371.73636,4.89475,-1040.83948,-0.21377,-0.14009,-1040.85987,-0.23385,-0.14478,1000.956557677,-638.6534,-0.17188,-0.08695
1436,1439,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(cnn2)C(=O)O,ZBUHSUIPXKHZJL-UHFFFAOYSA-N,-1.605,168.08302,-26.60675,331.70429,4.56622,-528.04671,-0.17996,-0.0865,-528.07501,-0.19599,-0.10149,658.203738195,-693.9616,-0.15667,-0.07893
1437,1440,O=S(=O)(O)c1cccc(c12)cc(nn2)S(=O)(=O)O,ZCLKIRHAFVBKDO-UHFFFAOYSA-N,-0.96,172.60748,-32.00805,340.93382,4.64196,-718.09043,-0.19344,-0.09932,-718.12247,-0.20124,-0.10979,866.666950854,-1664.26758,-0.23799,-0.16248
1438,1441,Nc1c(N)c(N)cc(c12)c(N)cnn2,ZDHJWANTPGTNML-UHFFFAOYSA-N,-3.024,171.03103,-25.43084,338.37441,4.62096,-528.05425,-0.17639,-0.08637,-528.07921,-0.18458,-0.10302,649.679000819,-638.66339,-0.15822,-0.0792
1439,1442,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(cnn2)S(=O)(=O)O,ZESAVXVYGVOTDT-UHFFFAOYSA-N,-0.89,168.46463,-34.28855,335.29882,4.59572,-642.91434,-0.19041,-0.10652,-642.94908,-0.19799,-0.12066,751.738183305,-567.76613,-0.20546,-0.10409
1440,1443,Nc1c(N)c(N)cc(c12)c(N)c(nn2)N,ZFBDSZSHNSYMRV-UHFFFAOYSA-N,-3.159,162.67006,-30.94301,325.27199,4.51343,-567.75335,-0.18908,-0.10114,-567.7853,-0.21968,-0.11409,646.419938701,-1040.85233,-0.2151,-0.13958
1441,1444,c1ccc(F)c(c12)c(F)cnn2,ZKIGPTJOTNZGQI-UHFFFAOYSA-N,-1.544,170.65861,-30.90682,335.46292,4.59707,-718.07981,-0.18867,-0.0998,-718.11158,-0.19309,-0.11088,877.867305255,-528.04677,-0.17996,-0.08649
1442,1445,c1cccc(c12)c(cnn2)C(=O)O,ZKOMQFDQFTVPBZ-UHFFFAOYSA-N,-2.12,265.65705,-60.07216,477.33288,5.76136,-1359.37146,-0.2263,-0.15927,-1359.42679,-0.24182,-0.1652,2267.703024396,-718.09042,-0.19342,-0.09932
1443,1446,c1c(N)cc(N)c(c12)c(N)cnn2,ZKRNZNCVHNPVLX-UHFFFAOYSA-N,-2.734,245.16324,-30.84283,455.31163,5.58064,-1664.25578,-0.26171,-0.16906,-1664.28612,-0.25406,-0.15268,1640.146159864,-528.05428,-0.17639,-0.08629
1444,1447,Oc1c(O)ccc(c12)c(O)cnn2,ZMZULCNAOUMBOI-UHFFFAOYSA-N,-1.677,187.31603,-37.54283,361.78924,4.81312,-638.66131,-0.16792,-0.07326,-638.70111,-0.18019,-0.09071,868.044110422,-642.91434,-0.19043,-0.1065
1445,1448,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc(nn2)S(=O)(=O)O,ZNLFIDPMTCXSFP-UHFFFAOYSA-N,-0.684,196.97388,-40.61911,377.75491,4.94415,-693.96985,-0.15941,-0.07134,-694.01279,-0.17281,-0.08974,980.42756763,-567.75335,-0.18903,-0.10112
1446,1449,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c(nn2)C(=O)O,ZPIFQYADYIMTDV-UHFFFAOYSA-N,-1.662,163.24491,-12.91246,324.27739,4.50527,-615.74419,-0.20944,-0.12109,-615.75327,-0.23258,-0.12826,656.174861537,-718.07981,-0.18867,-0.09978
1447,1450,Nc1cccc(c12)c(N)cnn2,ZPQCPCMDONDYLQ-UHFFFAOYSA-N,-2.415,175.10329,-20.86753,342.57041,4.65539,-605.83099,-0.2036,-0.13753,-605.84738,-0.22834,-0.14679,723.963585192,-1359.37174,-0.22592,-0.15918
1448,1451,c1c(O)cc(O)c(c12)c(O)cnn2,ZRBUHGUWVLAXCP-UHFFFAOYSA-N,-1.729,178.12756,-34.61365,347.88695,4.69903,-583.35079,-0.17158,-0.07828,-583.38875,-0.18786,-0.09693,756.121432802,-1664.27494,-0.26167,-0.16795
1449,1452,c1ccc(O)c(c12)ccnn2,ZZVUPNFZGYTAAN-UHFFFAOYSA-N,-2.168,166.87798,-26.78686,330.98963,4.56035,-642.92163,-0.19584,-0.10231,-642.94845,-0.2031,-0.11243,759.993430733,-638.66114,-0.16791,-0.07323
1450,1453,c1cccc(c12)C=CNN2,QRDNXAYNXUKMOO-UHFFFAOYSA-N,-1.856,275.13274,-30.67266,490.81802,5.87203,-2287.65904,-0.2527,-0.17945,-2287.68725,-0.2503,-0.16621,2478.160283463,-3534.45486,-0.25255,-0.20557
1451,1454,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,ACMGDYBWLQZDGU-UHFFFAOYSA-N,-0.876,247.62689,-52.08827,455.1939,5.57967,-1170.99841,-0.22699,-0.15995,-1171.04461,-0.241,-0.15892,1741.737569901,-693.96989,-0.1594,-0.07135
1452,1455,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=CNN2,ADVRJDMVHHKDLM-UHFFFAOYSA-N,-1.106,169.54255,-27.44009,334.2512,4.58712,-528.05524,-0.17332,-0.07876,-528.08164,-0.18224,-0.09449,655.580752292,-615.74418,-0.2094,-0.12108
1453,1456,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,AGFGFVXTLALNQA-UHFFFAOYSA-N,-0.72,166.47437,-36.19262,329.66969,4.54952,-642.91139,-0.18602,-0.09796,-642.95075,-0.21023,-0.11153,758.573676235,-605.83104,-0.20361,-0.13753
1454,1457,c1c(F)ccc(c12)C=C(F)NN2,AKQAZFOGVOSBNH-UHFFFAOYSA-N,-2.568,156.97777,-21.61754,315.44399,4.43277,-492.59424,-0.19125,-0.10763,-492.61459,-0.21535,-0.1216,554.771148066,-583.35087,-0.17152,-0.07823
1455,1458,Fc1c(F)c(F)cc(c12)C(F)=CNN2,AKTYRHXUJAGVLN-UHFFFAOYSA-N,-3.182,158.06749,-11.31242,318.10109,4.45458,-418.62036,-0.17129,-0.06052,-418.6335,-0.17684,-0.06622,484.855518684,-642.92163,-0.19584,-0.1023
1456,1459,c1cc(C(=O)O)cc(c12)C(C(=O)O)=CNN2,AMGPOUCZGFIFHP-UHFFFAOYSA-N,-2.081,273.03618,-37.51458,491.93111,5.88117,-2288.88365,-0.20546,-0.13022,-2288.92642,-0.19068,-0.11809,2587.554542375,-2287.68436,-0.25297,-0.17812
1457,1460,Fc1ccc(F)c(c12)C=C(F)NN2,AORGJBYVQCXWNQ-UHFFFAOYSA-N,-2.431,242.24366,-32.21518,441.99496,5.47135,-1665.46328,-0.215,-0.11548,-1665.50104,-0.19752,-0.10631,1712.991532002,-1170.99852,-0.22696,-0.15995
1458,1461,c1cc(O)cc(c12)C=CNN2,AOVBUVCKOHTBKV-UHFFFAOYSA-N,-2.477,343.15322,-36.91142,596.18489,6.73675,-3535.70434,-0.23314,-0.16199,-3535.74817,-0.21283,-0.14412,4609.067497726,-528.05519,-0.17332,-0.07875
1459,1462,Nc1cccc(c12)C=CNN2,APESQLUFICQFOT-UHFFFAOYSA-N,-2.299,172.33551,-12.43408,342.39153,4.65393,-616.93627,-0.1869,-0.06509,-616.95053,-0.18645,-0.06557,662.980578328,-642.91139,-0.18584,-0.09789
1460,1463,c1cc(S(=O)(=O)O)cc(c12)C=CNN2,ATSPRJGWDKRLQH-UHFFFAOYSA-N,-2.11,183.67557,-12.08809,357.3311,4.77653,-815.22275,-0.19283,-0.08677,-815.23646,-0.18783,-0.08281,892.493794733,-492.59426,-0.19124,-0.10763
1461,1464,Fc1cc(F)cc(c12)C=C(F)NN2,BBRFUKXLCQQVEI-UHFFFAOYSA-N,-2.525,207.27384,-34.20532,394.52583,5.08178,-795.42324,-0.19078,-0.09321,-795.46055,-0.18987,-0.09932,1045.907501367,-418.62036,-0.17138,-0.06056
1462,1465,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=CNN2,BENZCBWEOAWRQI-UHFFFAOYSA-N,-1.621,177.75219,-12.66717,349.38116,4.71129,-716.0885,-0.19495,-0.07784,-716.10284,-0.19228,-0.0763,778.772571768,-2288.88351,-0.2054,-0.13021
1463,1466,c1ccc(S(=O)(=O)O)c(c12)C=CNN2,BESVIIQBPAZNKS-UHFFFAOYSA-N,-1.799,163.75506,-20.03271,327.23814,4.52957,-493.77592,-0.16953,-0.05942,-493.79915,-0.17603,-0.06561,572.220466313,-1665.46335,-0.21496,-0.11548
1464,1467,c1cccc(c12)C(N)=CNN2,BFNUYBLLFMJGKQ-UHFFFAOYSA-N,-2.092,167.19034,-16.69424,331.90577,4.56787,-473.9252,-0.17014,-0.05613,-473.94404,-0.17744,-0.06366,581.414792124,-3535.70397,-0.23313,-0.16199
1465,1468,Oc1cccc(c12)C(O)=CNN2,BFZCVDGKBDOQQL-UHFFFAOYSA-N,-2.319,204.95882,-24.32281,391.06659,5.05339,-1042.04294,-0.18908,-0.08743,-1042.07066,-0.18262,-0.08605,1000.839487807,-616.93631,-0.18693,-0.06512
1466,1469,Fc1ccc(F)c(c12)C(F)=C(F)NN2,BHFNGUGHJPMJJM-UHFFFAOYSA-N,-3.3,178.81421,-12.93532,352.46731,4.73662,-716.08919,-0.1957,-0.07705,-716.10386,-0.19211,-0.07486,770.339765717,-815.22268,-0.19281,-0.08678
1467,1470,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=CNN2,BHQWMDGLQWETGJ-UHFFFAOYSA-N,-1.473,223.79974,-44.94052,414.76641,5.24789,-983.8059,-0.18129,-0.11977,-983.85299,-0.17854,-0.1204,1439.970329638,-795.42362,-0.19078,-0.09318
1468,1471,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,BIESMKRKJGABKY-UHFFFAOYSA-N,-0.706,200.19645,-23.87734,380.42778,4.96608,-1042.04144,-0.18898,-0.08828,-1042.06884,-0.18574,-0.08817,1033.418567645,-716.08858,-0.19498,-0.07785
1469,1472,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=CNN2,BISHIPACWOXYQE-UHFFFAOYSA-N,-1.789,166.82247,-17.90043,330.98977,4.56035,-473.91755,-0.1633,-0.06066,-473.93795,-0.17112,-0.06766,579.764417529,-493.77595,-0.16953,-0.05941
1470,1473,c1cc(O)c(O)c(c12)C(O)=C(O)NN2,BJPCHVRDKDPPDK-UHFFFAOYSA-N,-1.687,168.72117,-27.39043,334.29986,4.58752,-568.92414,-0.16548,-0.061,-568.95553,-0.17512,-0.06922,681.678735069,-473.9254,-0.17012,-0.05611
1471,1474,c1cccc(c12)C=C(O)NN2,BMBWSQWNXPSELG-UHFFFAOYSA-N,-2.41,182.93828,-13.36219,356.21228,4.76735,-815.2287,-0.20224,-0.0875,-815.24407,-0.19852,-0.08364,901.118201374,-1042.04296,-0.18907,-0.08745
1472,1475,Oc1c(O)cc(O)c(c12)C=C(O)NN2,BNSKGCXYHFTXSU-UHFFFAOYSA-N,-1.632,246.1797,-60.39263,447.44242,5.51606,-1172.17801,-0.19132,-0.12349,-1172.24325,-0.18672,-0.12244,1853.489663678,-716.08928,-0.1957,-0.07706
1473,1476,c1c(F)c(F)c(F)c(c12)C(F)=C(F)NN2,BNYOCBSWFUCJPB-UHFFFAOYSA-N,-3.641,336.36073,-40.15795,574.89757,6.56205,-3535.69086,-0.23054,-0.16429,-3535.73871,-0.20953,-0.14725,4728.077307164,-983.80624,-0.18131,-0.1198
1474,1477,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,BOAASHDVWWUVBS-UHFFFAOYSA-N,-0.793,221.8827,-35.35667,412.37464,5.22826,-983.80512,-0.17655,-0.12235,-983.84144,-0.16985,-0.12347,1439.489948877,-1042.04151,-0.18899,-0.08831
1475,1478,Nc1c(N)cc(N)c(c12)C(N)=CNN2,BPDXHDJRIJWTMK-UHFFFAOYSA-N,-2.89,177.73795,-31.24905,348.24035,4.70193,-719.25071,-0.17178,-0.05826,-719.28577,-0.17436,-0.0628,905.199712175,-473.9177,-0.1633,-0.06067
1476,1479,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,BQOKYSYZCCTSEL-UHFFFAOYSA-N,-0.591,163.99133,-18.00859,328.56904,4.54049,-493.78248,-0.17584,-0.05511,-493.80293,-0.18135,-0.0606,574.559061912,-568.92414,-0.1655,-0.06099
1477,1480,Oc1cc(O)cc(c12)C(O)=CNN2,BQYVSRMYBIPQIL-UHFFFAOYSA-N,-2.146,179.09315,-39.26794,351.39054,4.72778,-719.24522,-0.16272,-0.05,-719.28941,-0.17124,-0.05586,893.583159973,-815.22862,-0.20222,-0.0875
1478,1481,c1ccc(N)c(c12)C(N)=CNN2,BRGMEIQDJZGOAQ-UHFFFAOYSA-N,-2.277,189.47615,-12.75462,366.54658,4.85216,-914.37429,-0.20541,-0.08796,-914.38902,-0.19918,-0.08246,1012.86738415,-1172.17859,-0.19137,-0.12357
1479,1482,c1cccc(c12)C=C(NN2)C(=O)O,BTWALOBIARKTCL-UHFFFAOYSA-N,-2.161,290.05265,-41.55418,512.77857,6.05226,-2288.87854,-0.2345,-0.13866,-2288.92656,-0.2151,-0.12414,2491.763031208,-3535.69079,-0.23042,-0.16423
1480,1483,c1c(O)c(O)c(O)c(c12)C=C(O)NN2,BUBUEDAMFVCHRX-UHFFFAOYSA-N,-1.635,192.38326,-30.15967,368.03794,4.8644,-639.81913,-0.14145,-0.04162,-639.85478,-0.15354,-0.05227,901.609557487,-983.80535,-0.17647,-0.12235
1481,1484,Fc1c(F)ccc(c12)C(F)=C(F)NN2,BXFUAPYSKDTMNK-UHFFFAOYSA-N,-3.365,322.25936,-41.0404,557.22022,6.41698,-2912.29561,-0.21211,-0.1551,-2912.34215,-0.19596,-0.14117,3455.118917997,-719.2505,-0.1718,-0.05827
1482,1485,c1c(O)c(O)cc(c12)C(O)=C(O)NN2,BXPOISWWKICIND-UHFFFAOYSA-N,-1.664,174.49247,-37.16396,344.00574,4.66717,-644.07793,-0.16454,-0.06092,-644.12095,-0.17501,-0.06953,782.006059415,-493.78246,-0.17584,-0.05512
1483,1486,Fc1c(F)c(F)c(F)c(c12)C=CNN2,CBPKXNZYZIPYTC-UHFFFAOYSA-N,-2.707,174.12221,-26.09802,340.9352,4.64197,-529.2127,-0.13473,-0.05048,-529.24281,-0.1489,-0.06234,684.296698153,-719.24489,-0.16273,-0.04999
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1544,1547,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=CNN2,HDONZENUBUBKMN-UHFFFAOYSA-N,-1.825,171.05187,-12.35845,338.40978,4.62125,-616.92812,-0.18533,-0.07948,-616.9422,-0.1852,-0.07948,670.301298141,-2288.88307,-0.20004,-0.13807
1545,1548,c1c(N)c(N)c(N)c(c12)C=CNN2,HEBZVDCETBSHEQ-UHFFFAOYSA-N,-2.821,179.9764,-36.88339,353.89869,4.74836,-719.24816,-0.1617,-0.04452,-719.29029,-0.1704,-0.05234,890.085082755,-493.77627,-0.16721,-0.05895
1546,1549,c1cc(N)cc(c12)C(N)=CNN2,HIDDWZUUNIBJCT-UHFFFAOYSA-N,-2.392,177.1594,-23.86233,347.93476,4.69942,-529.22323,-0.14948,-0.0443,-529.25052,-0.15998,-0.05442,670.661200264,-2288.87773,-0.20976,-0.14075
1547,1550,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=CNN2,HKTVUAPYXSEJRG-UHFFFAOYSA-N,-1.128,184.64885,-27.05447,357.7501,4.77997,-584.52438,-0.14269,-0.04386,-584.55663,-0.15479,-0.05432,786.520128292,-983.80591,-0.17902,-0.11942
1548,1551,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,HLSDIJPMKFZNJB-UHFFFAOYSA-N,-1.453,276.71286,-41.5564,491.89435,5.88086,-2288.87931,-0.21153,-0.13692,-2288.92758,-0.1932,-0.1226,2557.485581786,-719.24137,-0.15786,-0.05326
1549,1552,Nc1c(N)c(N)c(N)c(c12)C=C(N)NN2,HLSGIBOUDQDUQR-UHFFFAOYSA-N,-3.113,227.3664,-42.67541,422.2213,5.30907,-983.79749,-0.19322,-0.10654,-983.84291,-0.19147,-0.11135,1437.796524784,-616.92688,-0.18022,-0.06964
1550,1553,c1ccc(C(=O)O)c(c12)C(C(=O)O)=CNN2,HNUXZVQHMOYSIV-UHFFFAOYSA-N,-1.955,184.42197,-28.02002,357.92218,4.78138,-584.52269,-0.15105,-0.04407,-584.55526,-0.16217,-0.05379,783.361167573,-616.92821,-0.18535,-0.0795
1551,1554,c1cccc(c12)C=C(NN2)S(=O)(=O)O,HNZKXXIYHKBTCC-UHFFFAOYSA-N,-1.745,176.94257,-24.72024,347.67943,4.69732,-529.21827,-0.1568,-0.05527,-529.24778,-0.16762,-0.06478,673.178609748,-719.24794,-0.16169,-0.04451
1552,1555,Nc1cc(N)cc(c12)C=C(N)NN2,HTSDJUAULQCWEK-UHFFFAOYSA-N,-2.719,247.13613,-35.91946,453.61414,5.56671,-1665.46053,-0.20582,-0.11364,-1665.50184,-0.19403,-0.10627,1687.927459217,-529.22325,-0.14948,-0.0443
1553,1556,Nc1c(N)ccc(c12)C=CNN2,HWVMRXUKYCVHKK-UHFFFAOYSA-N,-2.517,265.05046,-52.27704,474.65416,5.73938,-1360.59992,-0.20267,-0.15429,-1360.65286,-0.1918,-0.14347,2271.944167057,-584.52412,-0.1427,-0.04387
1554,1557,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=CNN2,HYHNJVANDOGYPR-UHFFFAOYSA-N,-0.674,203.65175,-37.51597,388.42315,5.0317,-695.13231,-0.14031,-0.03298,-695.17336,-0.1531,-0.04099,1012.291311067,-2288.87922,-0.21154,-0.13694
1555,1558,Nc1cc(N)c(N)c(c12)C=CNN2,IDNNXGIEJURKBE-UHFFFAOYSA-N,-2.762,200.64787,-39.24151,379.76594,4.96065,-795.39898,-0.17912,-0.10221,-795.44233,-0.17746,-0.10347,1094.122430936,-983.79781,-0.19326,-0.10655
1556,1559,O=C(O)c1cccc(c12)C(C(=O)O)=CNN2,IEJSQIWSBAKLJF-UHFFFAOYSA-N,-1.928,206.52761,-22.31587,394.17294,5.07889,-1042.04259,-0.20052,-0.09909,-1042.06841,-0.19759,-0.0978,1007.578453831,-584.52251,-0.15106,-0.04405
1557,1560,c1cccc(c12)C(F)=C(F)NN2,IFUKKASJBUSAEB-UHFFFAOYSA-N,-2.455,187.72319,-30.64635,366.29467,4.85009,-584.53565,-0.15323,-0.03651,-584.57052,-0.16568,-0.04724,774.763522143,-529.21832,-0.15679,-0.05528
1558,1561,Fc1cc(F)cc(c12)C(F)=C(F)NN2,IIGJTTJLBMNHEQ-UHFFFAOYSA-N,-3.285,176.19238,-21.48315,346.06688,4.68409,-529.22694,-0.15532,-0.04615,-529.25147,-0.16485,-0.05512,679.987143992,-1665.46057,-0.20585,-0.11364
1559,1562,c1cc(N)c(N)c(c12)C(N)=C(N)NN2,ILZFEJSERTWODC-UHFFFAOYSA-N,-2.719,309.94905,-40.35787,545.0744,6.3173,-2912.29254,-0.21343,-0.1501,-2912.33959,-0.19638,-0.13804,3566.600610709,-1360.60016,-0.20266,-0.15425
1560,1563,O=C(O)c1c(C(=O)O)ccc(c12)C=C(NN2)C(=O)O,IOBQWLYTWIUIAJ-UHFFFAOYSA-N,-1.61,184.59922,-27.9085,357.92826,4.78143,-584.52355,-0.14635,-0.05012,-584.55542,-0.15947,-0.0593,786.587385706,-695.13205,-0.14031,-0.03294
1561,1564,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,ITCPXYSAIYZPGO-UHFFFAOYSA-N,-0.672,203.96242,-32.54094,387.06043,5.02051,-795.42799,-0.1654,-0.09153,-795.46197,-0.16939,-0.09759,1059.256979372,-795.39914,-0.17905,-0.10219
1562,1565,c1cc(F)cc(c12)C=C(F)NN2,ITUUIVUKIUVTSI-UHFFFAOYSA-N,-2.52,171.00677,-11.8638,338.20213,4.61955,-616.92535,-0.19079,-0.07373,-616.93902,-0.19172,-0.07447,677.722443134,-1042.04261,-0.20049,-0.09906
1563,1566,Oc1ccc(O)c(c12)C=C(O)NN2,IVLJTRWSELDNPS-UHFFFAOYSA-N,-1.956,184.49603,-12.80259,359.90573,4.79766,-815.23341,-0.20168,-0.08796,-815.24785,-0.1967,-0.08383,887.448377488,-584.53555,-0.15323,-0.03652
1564,1567,c1cc(F)cc(c12)C=CNN2,IXFOFPCVZCEGGG-UHFFFAOYSA-N,-2.208,193.1496,-34.89695,370.66208,4.88594,-639.81493,-0.12963,-0.04391,-639.85441,-0.14677,-0.0565,899.787687598,-529.22696,-0.15531,-0.04616
1565,1568,O=C(O)c1cccc(c12)C=CNN2,IXYIJGVYYQWXME-UHFFFAOYSA-N,-2.398,227.75601,-37.88895,425.08055,5.33254,-983.81612,-0.16799,-0.13517,-983.85411,-0.16983,-0.13388,1393.320313188,-2912.29242,-0.21332,-0.15016
1566,1569,c1c(F)cc(F)c(c12)C=CNN2,IZZBUYVKWVSSPZ-UHFFFAOYSA-N,-2.458,321.67764,-42.3087,561.5627,6.45262,-2912.29608,-0.21434,-0.1465,-2912.34359,-0.19735,-0.13161,3456.719720271,-584.52341,-0.14634,-0.05012
1567,1570,O=S(=O)(O)c(c1)ccc(c12)C=CNN2,JATBLEBKXKOKQI-UHFFFAOYSA-N,-1.966,172.27189,-12.57841,341.96521,4.65043,-616.93655,-0.19046,-0.07078,-616.95088,-0.18951,-0.07079,663.32370999,-795.42814,-0.16536,-0.09154
1568,1571,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,JBYHKNIUHPLMKD-UHFFFAOYSA-N,-0.701,173.87462,-34.99259,343.40152,4.66222,-644.08868,-0.1711,-0.05778,-644.12796,-0.17923,-0.06318,783.036699613,-616.92541,-0.19081,-0.07375
1569,1572,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=CNN2,JIVXVCOOOXUOBO-UHFFFAOYSA-N,-1.58,165.07409,-12.07923,329.82034,4.55076,-517.77752,-0.17768,-0.06785,-517.79148,-0.17935,-0.07012,570.558649006,-815.2333,-0.20167,-0.08794
1570,1573,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,JJASGWCEOZBKKZ-UHFFFAOYSA-N,-0.47,180.39431,-24.41151,350.92307,4.72394,-607.01949,-0.19744,-0.08727,-607.04819,-0.18845,-0.09625,760.101857699,-639.81445,-0.12963,-0.0439
1571,1574,Nc1ccc(N)c(c12)C(N)=CNN2,JJHWYXZPUHIJQY-UHFFFAOYSA-N,-2.629,171.00416,-11.35897,338.53352,4.62226,-616.93302,-0.18048,-0.07011,-616.94615,-0.18043,-0.07107,671.058970545,-983.81632,-0.16794,-0.13517
1572,1575,Nc1cc(N)cc(c12)C(N)=C(N)NN2,JKFRICPQNAHEEA-UHFFFAOYSA-N,-2.614,204.98215,-24.3896,391.44965,5.05654,-1042.04337,-0.19129,-0.09314,-1042.07157,-0.18494,-0.09142,1001.942366091,-2912.29602,-0.21438,-0.14652
1573,1576,Nc1cccc(c12)C=C(N)NN2,JKXWOUPBRDCHSZ-UHFFFAOYSA-N,-2.324,307.44,-44.4859,529.95451,6.19322,-2912.29066,-0.21942,-0.14708,-2912.34329,-0.20051,-0.13106,3597.489152698,-616.93666,-0.19049,-0.07082
1574,1577,c1cc(N)cc(c12)C=C(N)NN2,JLDMXNZBTAWKRK-UHFFFAOYSA-N,-2.288,222.91287,-48.24785,412.59409,5.23006,-983.78879,-0.18481,-0.1054,-983.84204,-0.18322,-0.10595,1451.711476964,-644.08851,-0.17108,-0.05774
1575,1578,c1ccc(F)c(c12)C(F)=CNN2,JOMLKCGXUZHLNN-UHFFFAOYSA-N,-2.288,368.9382,-39.56784,600.20635,6.76976,-4159.08864,-0.23986,-0.18076,-4159.13584,-0.22053,-0.16322,6001.722218129,-517.77751,-0.17769,-0.06786
1576,1579,c1c(N)ccc(c12)C=C(N)NN2,JUJBFQKLPAEJSP-UHFFFAOYSA-N,-2.299,183.35178,-28.89996,355.47183,4.76127,-584.51187,-0.12953,-0.04815,-584.54562,-0.14534,-0.06094,791.133996816,-607.01948,-0.19748,-0.08724
1577,1580,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=CNN2,JUOGRYUMGIZYOZ-UHFFFAOYSA-N,-0.888,195.52855,-35.22016,377.12486,4.93898,-639.8279,-0.14022,-0.03686,-639.86908,-0.15221,-0.04744,891.951692676,-616.93304,-0.1805,-0.07013
1578,1581,c1cc(O)cc(c12)C=C(O)NN2,KBWVQLXFEXJWTQ-UHFFFAOYSA-N,-2.234,177.71626,-23.20187,349.99826,4.71635,-529.23479,-0.16053,-0.04257,-529.26104,-0.16978,-0.05156,676.359959712,-1042.0434,-0.19124,-0.09311
1579,1582,Oc1cc(O)c(O)c(c12)C(O)=C(O)NN2,KCBYHXPZNKKVCA-UHFFFAOYSA-N,-1.71,178.62692,-26.22356,352.49897,4.73688,-529.23114,-0.15504,-0.04079,-529.26087,-0.16645,-0.05077,666.232838286,-2912.29062,-0.21939,-0.14705
1580,1583,c1c(F)ccc(c12)C=CNN2,KEGAANHLNLQFFQ-UHFFFAOYSA-N,-2.222,169.47142,-12.28844,334.18374,4.58657,-616.92393,-0.18594,-0.07814,-616.9382,-0.18728,-0.07909,682.982037858,-983.78907,-0.18479,-0.10539
1581,1584,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,KJMQVOSAYJAZLC-UHFFFAOYSA-N,-0.722,178.82355,-26.03602,353.28606,4.74334,-529.2306,-0.14571,-0.03425,-529.25999,-0.15675,-0.04437,665.597361285,-4159.08866,-0.23985,-0.18074
1582,1585,c1c(O)c(O)cc(c12)C=CNN2,KNDBKHORRQRCJH-UHFFFAOYSA-N,-2.078,246.79594,-36.80653,449.48346,5.53281,-1665.46366,-0.21106,-0.10526,-1665.50738,-0.19812,-0.0957,1689.345376189,-584.51151,-0.12951,-0.04812
1583,1586,c1c(N)c(N)c(N)c(c12)C=C(N)NN2,KPFWZFHVZDRPPP-UHFFFAOYSA-N,-2.929,169.68165,-26.71964,337.86421,4.61677,-568.93799,-0.17412,-0.05463,-568.9686,-0.18058,-0.06068,666.537240075,-639.82767,-0.14021,-0.03682
1584,1587,c1cccc(c12)C(C(=O)O)=CNN2,KRGCAGHLRXMKTH-UHFFFAOYSA-N,-2.106,183.32236,-40.25427,356.77077,4.77193,-794.40104,-0.16664,-0.057,-794.44666,-0.17338,-0.06281,1024.281275275,-529.23486,-0.16049,-0.04257
1585,1588,Fc1cc(F)cc(c12)C(F)=CNN2,KTKDPKXORNMBNG-UHFFFAOYSA-N,-2.497,165.14075,-11.69219,329.83049,4.55084,-517.77726,-0.17442,-0.06294,-517.79083,-0.17667,-0.0657,570.447590976,-529.2312,-0.15502,-0.04077
1586,1589,Nc1c(N)cc(N)c(c12)C(N)=C(N)NN2,LCKGXDDLSFTYMZ-UHFFFAOYSA-N,-2.86,322.52938,-42.56338,567.0333,6.49751,-2912.29682,-0.21631,-0.14924,-2912.3446,-0.19952,-0.13351,3449.804569932,-616.92401,-0.18594,-0.07815
1587,1590,Nc1cccc(c12)C(N)=CNN2,LERGVULPMWTFGQ-UHFFFAOYSA-N,-2.371,168.98985,-23.97379,335.43217,4.59681,-568.93215,-0.16074,-0.05278,-568.96051,-0.16884,-0.05976,671.691125184,-529.23062,-0.14577,-0.03428
1588,1591,Fc1c(F)ccc(c12)C=C(F)NN2,LGPILYXFGKYOAM-UHFFFAOYSA-N,-2.541,194.96215,-35.74056,375.65618,4.92692,-639.83096,-0.14373,-0.03157,-639.87101,-0.15581,-0.04113,887.808591511,-1665.46358,-0.21104,-0.10526
1589,1592,c1c(N)ccc(c12)C=CNN2,LHOAEHGSLXKUHZ-UHFFFAOYSA-N,-2.248,181.2819,-23.10729,353.45664,4.74474,-607.02397,-0.18317,-0.07946,-607.05008,-0.1862,-0.08284,752.72487703,-568.938,-0.17412,-0.05461
1590,1593,Oc1cc(O)c(O)c(c12)C(O)=CNN2,LHUDWGWUDHXGJS-UHFFFAOYSA-N,-1.624,177.60305,-12.55574,348.93672,4.70764,-716.08033,-0.18956,-0.08546,-716.09455,-0.18689,-0.08327,777.465513349,-794.40108,-0.16663,-0.05701
1591,1594,Oc1c(O)ccc(c12)C(O)=CNN2,LIHLBNWBYZIDPQ-UHFFFAOYSA-N,-2.081,203.17874,-36.54408,386.70523,5.0176,-695.12511,-0.12988,-0.04097,-695.16762,-0.14546,-0.04183,1017.078922514,-517.77722,-0.17442,-0.06293
1592,1595,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,LIODJPJOSLNMSO-UHFFFAOYSA-N,-0.701,175.79961,-23.73825,344.54618,4.67161,-529.22286,-0.16209,-0.0551,-529.24931,-0.17181,-0.06398,681.835213532,-2912.29675,-0.21628,-0.14922
1593,1596,c1cccc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,LJMQVZKTMOAINW-UHFFFAOYSA-N,-0.908,178.41686,-12.66846,351.11039,4.72548,-716.08286,-0.19163,-0.07167,-716.09735,-0.1886,-0.06995,774.811873015,-568.93212,-0.16074,-0.05278
1594,1597,O=C(O)c1cccc(c12)C=C(NN2)C(=O)O,LKSJGHBTIUJZFC-UHFFFAOYSA-N,-2.138,168.24746,-19.10115,334.49323,4.58911,-473.92215,-0.1547,-0.04673,-473.94394,-0.16398,-0.05567,571.91981226,-639.83073,-0.14386,-0.03155
1595,1598,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=CNN2,LLASFQWYBDRTJA-UHFFFAOYSA-N,-1.483,177.72901,-37.00914,346.88108,4.69077,-719.23394,-0.15811,-0.06144,-719.2784,-0.1738,-0.06962,906.907483812,-607.02396,-0.18316,-0.07946
1596,1599,Nc1c(N)ccc(c12)C=C(N)NN2,LOIAJAPMEFQFBS-UHFFFAOYSA-N,-2.716,173.88908,-32.28932,342.40006,4.654,-644.08187,-0.16259,-0.05253,-644.11873,-0.17306,-0.06184,786.566430572,-716.0804,-0.18958,-0.08546
1597,1600,c1cc(F)c(F)c(c12)C(F)=C(F)NN2,LRRXGONZLDWDMS-UHFFFAOYSA-N,-3.418,311.08454,-37.39028,555.12237,6.39976,-2912.29417,-0.21925,-0.14748,-2912.33751,-0.20262,-0.13321,3579.488477051,-695.12496,-0.12984,-0.04095
1598,1601,c1c(O)ccc(c12)C=CNN2,LWQXETDNRCCXLT-UHFFFAOYSA-N,-2.492,233.71741,-24.19142,427.16352,5.34963,-1665.45893,-0.19304,-0.1234,-1665.48668,-0.18655,-0.11949,1781.174219899,-529.2229,-0.16209,-0.0551
1599,1602,Nc1cc(N)cc(c12)C=CNN2,LXQDBIWPOFESRO-UHFFFAOYSA-N,-2.416,207.55139,-30.66506,395.13186,5.08676,-795.42602,-0.1612,-0.11105,-795.45578,-0.16632,-0.11601,1046.397893112,-716.08298,-0.19166,-0.07169
1600,1603,c1c(N)cc(N)c(c12)C=CNN2,LXWXMNXOOGHWFV-UHFFFAOYSA-N,-2.425,247.16038,-53.03962,466.54621,5.67284,-1172.1902,-0.17389,-0.10988,-1172.24641,-0.17491,-0.11361,1863.362907263,-473.92224,-0.15468,-0.04671
1601,1604,O=C(O)c(c1)ccc(c12)C=C(NN2)C(=O)O,MFMZHLSNOOUOQO-UHFFFAOYSA-N,-2.193,186.80006,-27.83935,363.98918,4.83117,-584.53532,-0.14583,-0.03378,-584.56705,-0.15725,-0.04301,778.974549816,-719.23372,-0.15804,-0.06133
1602,1605,c1c(N)c(N)c(N)c(c12)C(N)=C(N)NN2,MFPKWYABDLACQT-UHFFFAOYSA-N,-2.858,182.88309,-13.15939,356.0019,4.76562,-815.22615,-0.2028,-0.08697,-815.24136,-0.19879,-0.08309,898.347966778,-644.0815,-0.16255,-0.05248
1603,1606,c1cccc(c12)C(N)=C(N)NN2,MFSHDCGVBPYIMO-UHFFFAOYSA-N,-2.223,163.84685,-19.20716,327.46973,4.53147,-493.77603,-0.16347,-0.05273,-493.79866,-0.17057,-0.0596,572.045070823,-2912.29404,-0.21924,-0.14747
1604,1607,Fc1c(F)cc(F)c(c12)C(F)=C(F)NN2,MRZDGMPHKYSHJW-UHFFFAOYSA-N,-3.602,177.23256,-24.19181,348.25629,4.70206,-529.22639,-0.15887,-0.04918,-529.2538,-0.16957,-0.05923,675.333116953,-1665.45896,-0.19303,-0.1234
1605,1608,Fc1c(F)ccc(c12)C(F)=CNN2,MYOUOSNVMYJALY-UHFFFAOYSA-N,-2.545,176.49912,-26.08708,346.13093,4.68462,-529.22291,-0.14914,-0.04351,-529.25309,-0.16069,-0.05458,673.374614858,-795.42643,-0.16118,-0.11103
1606,1609,Oc1c(O)cc(O)c(c12)C(O)=CNN2,MZPFRTOXWHDJGA-UHFFFAOYSA-N,-1.582,210.20243,-35.5551,400.95557,5.13455,-795.41869,-0.1675,-0.12065,-795.4541,-0.17178,-0.12606,1018.567950485,-1172.19063,-0.17397,-0.11001
1607,1610,Fc1c(F)ccc(c12)C=CNN2,NBGGYDIYMCZYIA-UHFFFAOYSA-N,-2.113,202.79357,-36.69884,386.57754,5.01655,-695.12414,-0.14191,-0.04178,-695.16676,-0.15308,-0.04015,1013.836388394,-584.53504,-0.14585,-0.03382
1608,1611,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=CNN2,NBWOTNPXUHUMEW-UHFFFAOYSA-N,-1.036,176.42643,-23.12468,347.22333,4.69358,-529.22222,-0.14657,-0.04623,-529.24937,-0.15435,-0.05476,679.941035044,-815.2261,-0.20282,-0.08698
1609,1612,Nc1c(N)c(N)c(N)c(c12)C=CNN2,NDAYBSCKKKOZEW-UHFFFAOYSA-N,-3.036,189.45379,-12.91987,366.38627,4.85085,-914.37721,-0.20524,-0.08848,-914.39204,-0.19935,-0.08298,1015.828102873,-493.77602,-0.16347,-0.05273
1610,1613,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=CNN2,NEQQRFYOLROVDM-UHFFFAOYSA-N,-1.595,177.12172,-12.00405,347.50375,4.69588,-716.07477,-0.18696,-0.07982,-716.08847,-0.18486,-0.07835,781.162788421,-529.22648,-0.15881,-0.0492
1611,1614,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=CNN2,NFOZFSNHBZHBDG-UHFFFAOYSA-N,-1.608,177.67208,-35.27594,347.39872,4.69502,-719.23956,-0.16635,-0.05555,-719.28102,-0.17509,-0.06271,906.129982763,-529.22289,-0.14914,-0.04351
1612,1615,Oc1cccc(c12)C(O)=C(O)NN2,NFPMGVAYAYHSJP-UHFFFAOYSA-N,-1.994,171.23011,-12.10958,338.42148,4.62135,-616.92397,-0.17839,-0.0695,-616.93804,-0.17817,-0.07007,676.712811929,-795.41882,-0.16753,-0.12068
1613,1616,Nc1cc(N)c(N)c(c12)C(N)=C(N)NN2,NFZUVJCUINAYAJ-UHFFFAOYSA-N,-2.866,233.16186,-24.2028,425.92037,5.33943,-1665.46936,-0.18226,-0.1138,-1665.49659,-0.17286,-0.10735,1780.029132368,-695.12391,-0.14189,-0.04174
1614,1617,Oc1c(O)ccc(c12)C=CNN2,NHJGHMQYPJIQKA-UHFFFAOYSA-N,-2.07,192.90248,-30.79582,369.91727,4.87982,-639.82395,-0.14877,-0.04556,-639.85788,-0.1599,-0.05405,902.658850128,-529.22219,-0.14656,-0.04623
1615,1618,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C(NN2)C(=O)O,NHJLHUHOSXGYQZ-UHFFFAOYSA-N,-1.655,229.97794,-43.80079,427.66259,5.35373,-983.82869,-0.17537,-0.10305,-983.87462,-0.17614,-0.1058,1395.88031079,-914.3768,-0.20522,-0.08848
1616,1619,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C(NN2)S(=O)(=O)O,NRJFGQZLLHFSGU-UHFFFAOYSA-N,-0.536,263.71999,-61.65614,480.73067,5.78925,-1360.57197,-0.19062,-0.13391,-1360.63693,-0.18563,-0.1303,2316.385753175,-716.07484,-0.18697,-0.07982
1617,1620,c1c(F)cc(F)c(c12)C(F)=C(F)NN2,NTIFPDATQGITHJ-UHFFFAOYSA-N,-3.264,174.51325,-32.04486,343.91538,4.66643,-644.08625,-0.16134,-0.0544,-644.122,-0.16994,-0.06223,787.606639441,-719.23948,-0.16632,-0.05551
1618,1621,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C(NN2)C(=O)O,NUJBMRUEVPIKKU-UHFFFAOYSA-N,-1.374,201.93167,-37.87452,384.29871,4.99785,-695.11767,-0.13442,-0.04296,-695.15956,-0.14816,-0.05334,1018.915012389,-616.92412,-0.1784,-0.06951
1619,1622,O=C(O)c(c1)ccc(c12)C=CNN2,NVIVHMFPHIKYSY-UHFFFAOYSA-N,-2.517,168.82738,-25.79646,334.47054,4.58892,-568.92996,-0.15897,-0.05119,-568.95949,-0.16807,-0.05958,680.021613457,-1665.46938,-0.18229,-0.11386
1620,1623,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=CNN2,NVKFKQCDFWLUJN-UHFFFAOYSA-N,-1.128,232.92701,-43.72354,434.0226,5.40592,-983.81402,-0.17379,-0.12985,-983.85739,-0.17664,-0.13487,1373.237140895,-639.82366,-0.14874,-0.04554
1621,1624,c1cc(F)c(F)c(c12)C(F)=CNN2,OCPQCVOYYPZPQU-UHFFFAOYSA-N,-2.479,316.65592,-38.64679,560.11278,6.44072,-2912.28669,-0.21371,-0.15605,-2912.33044,-0.19477,-0.14138,3468.138937039,-983.82885,-0.17534,-0.10306
1622,1625,Nc1c(N)c(N)c(N)c(c12)C(N)=C(N)NN2,ODEMHFKKJKNHDX-UHFFFAOYSA-N,-3.139,183.40449,-13.0431,357.59175,4.77867,-815.23255,-0.20029,-0.08178,-815.2476,-0.1968,-0.07821,892.177422931,-1360.57234,-0.19061,-0.13394
1623,1626,c1cc(F)c(F)c(c12)C=C(F)NN2,OERJAFKTWFMBHC-UHFFFAOYSA-N,-2.572,253.5734,-54.93203,464.27536,5.6542,-1172.19218,-0.17827,-0.13144,-1172.24805,-0.17986,-0.13561,1794.069708269,-644.08573,-0.16136,-0.05442
1624,1627,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,OIXWDOZKLLTMSZ-UHFFFAOYSA-N,-0.709,184.11933,-22.60777,359.6642,4.79568,-607.02235,-0.18216,-0.09195,-607.04699,-0.18293,-0.09965,735.479116672,-695.11735,-0.1344,-0.04292
1625,1628,O=C(O)c(c1)ccc(c12)C(C(=O)O)=CNN2,ONBNUOBHHSEPEM-UHFFFAOYSA-N,-2.24,247.78673,-36.17847,455.66202,5.58351,-1665.46339,-0.18174,-0.10265,-1665.50469,-0.17142,-0.09515,1692.512899809,-568.92992,-0.15898,-0.05119
1626,1629,c1cc(S(=O)(=O)O)cc(c12)C=C(NN2)S(=O)(=O)O,OPVDAJVLJFGNQG-UHFFFAOYSA-N,-1.17,175.96934,-12.74602,344.63448,4.67233,-716.0731,-0.19123,-0.08442,-716.08783,-0.18921,-0.08273,787.290892959,-983.81418,-0.17378,-0.12985
1627,1630,c1ccc(F)c(c12)C(F)=C(F)NN2,OWTQMZNBHRIFCK-UHFFFAOYSA-N,-2.88,210.65299,-42.23416,397.35557,5.105,-750.42425,-0.13612,-0.04195,-750.4711,-0.14937,-0.03955,1144.091537569,-2912.28668,-0.21366,-0.15604
1628,1631,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C(NN2)C(=O)O,OWXYKNYOTOIQNT-UHFFFAOYSA-N,-1.405,177.68992,-12.28953,349.42076,4.71161,-716.08598,-0.19634,-0.07633,-716.1,-0.19332,-0.07472,775.478408177,-815.23247,-0.20028,-0.08178
1629,1632,Oc1c(O)cc(O)c(c12)C=CNN2,OXFIGXFGQGNSPQ-UHFFFAOYSA-N,-2.122,341.73499,-35.15876,605.63601,6.81432,-3535.71199,-0.23351,-0.167,-3535.75298,-0.2119,-0.14779,4660.21481459,-1172.19284,-0.17824,-0.13142
1630,1633,O=C(O)c1c(C(=O)O)ccc(c12)C=CNN2,OYSOOZAYTBYGKG-UHFFFAOYSA-N,-2.051,207.31435,-34.19122,395.06975,5.08625,-795.42522,-0.19405,-0.09865,-795.4623,-0.19321,-0.10284,1036.191144168,-607.0224,-0.18216,-0.09197
1631,1634,c1cccc(c12)C(S(=O)(=O)O)=CNN2,PAMMYWFJMSBNDA-UHFFFAOYSA-N,-1.666,253.29344,-34.70761,466.94117,5.67608,-1665.46295,-0.21906,-0.11872,-1665.50263,-0.20537,-0.10819,1621.386929248,-1665.46334,-0.18171,-0.10265
1632,1635,Fc1cccc(c12)C(F)=C(F)NN2,PEDMZRKVOQBMGJ-UHFFFAOYSA-N,-3.04,176.41169,-12.91992,345.75763,4.68155,-716.07738,-0.19711,-0.08038,-716.09239,-0.19635,-0.07889,789.400616752,-716.07321,-0.19124,-0.08442
1633,1636,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,PESYLJJBSJZGLB-UHFFFAOYSA-N,-1.552,253.93713,-49.99914,466.28018,5.67065,-1172.21358,-0.17734,-0.1237,-1172.26351,-0.17842,-0.12629,1789.706538666,-750.42411,-0.13611,-0.04192
1634,1637,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,PMNZVYAXARJPTH-UHFFFAOYSA-N,-1.656,173.9977,-32.76541,342.087,4.65143,-644.08212,-0.1564,-0.05067,-644.12108,-0.16762,-0.06086,787.467591701,-716.08615,-0.19633,-0.07634
1635,1638,O=C(O)c(c1)c(C(=O)O)cc(c12)C=CNN2,PNYQFHGITOYRSA-UHFFFAOYSA-N,-1.979,201.04219,-30.83832,381.60963,4.97578,-795.41778,-0.16139,-0.11364,-795.45068,-0.16385,-0.1157,1075.733172615,-3535.71203,-0.23356,-0.16701
1636,1639,c1c(F)c(F)c(F)c(c12)C(F)=CNN2,PRCDDWZGBMYHMV-UHFFFAOYSA-N,-3.173,200.68705,-24.38911,382.45479,4.98272,-1042.04382,-0.19471,-0.08423,-1042.07304,-0.1909,-0.08043,1033.373483163,-795.4253,-0.19403,-0.09863
1637,1640,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,PSEUIPQGESDRJD-UHFFFAOYSA-N,-0.697,177.5322,-12.40406,348.57685,4.70469,-716.07857,-0.19546,-0.08037,-716.09275,-0.1936,-0.07889,783.269865565,-1665.46296,-0.21904,-0.1187
1638,1641,O=C(O)c1ccc(C(=O)O)c(c12)C=C(NN2)C(=O)O,PTNYLXCWAHAUFA-UHFFFAOYSA-N,-1.615,244.39948,-50.5722,448.88778,5.52792,-1172.19036,-0.1997,-0.13253,-1172.24472,-0.19214,-0.13233,1855.40222489,-716.07746,-0.19713,-0.08039
1639,1642,c1ccc(F)c(c12)C=C(F)NN2,PTSPVDWFJXJEGC-UHFFFAOYSA-N,-2.487,221.62327,-40.56127,410.07983,5.20943,-983.80283,-0.19355,-0.12963,-983.84593,-0.18616,-0.13006,1464.533346231,-1172.2141,-0.17729,-0.12369
1640,1643,c1cc(F)c(F)c(c12)C=CNN2,PWRBLYULIXNCSS-UHFFFAOYSA-N,-2.305,204.48533,-33.10663,388.28624,5.03057,-795.41301,-0.18058,-0.11564,-795.44821,-0.17308,-0.11978,1051.356764564,-644.08198,-0.15637,-0.05063
1641,1644,Oc1c(O)c(O)c(O)c(c12)C(O)=CNN2,PYGHQVMTDKIULS-UHFFFAOYSA-N,-1.415,182.5407,-12.10746,355.06976,4.75797,-815.22131,-0.19474,-0.08588,-815.23522,-0.19026,-0.08245,897.378757856,-795.41789,-0.16137,-0.11365
1642,1645,c1c(O)cc(O)c(c12)C=C(O)NN2,QATWSVOXIRSUQH-UHFFFAOYSA-N,-2.171,349.58973,-40.56865,610.88452,6.85739,-3535.68494,-0.21834,-0.16559,-3535.73135,-0.20092,-0.15232,4649.049255067,-1042.04379,-0.19468,-0.08421
1643,1646,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=CNN2,QDHRGOCIUSTMHL-UHFFFAOYSA-N,-1.029,230.15471,-38.53757,428.11379,5.35743,-983.82275,-0.16756,-0.12492,-983.86012,-0.17108,-0.1302,1394.639113863,-716.07865,-0.19545,-0.08037
1644,1647,O=C(O)c(c1)cc(C(=O)O)c(c12)C=CNN2,QECKXKCTEQGIGC-UHFFFAOYSA-N,-2.046,171.17928,-12.08801,339.30688,4.62861,-616.93653,-0.19019,-0.07036,-616.9503,-0.1905,-0.07147,672.93861578,-1172.1908,-0.19966,-0.13252
1645,1648,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=CNN2,QESXUWHOCTXOFJ-UHFFFAOYSA-N,-1.381,170.49631,-11.82131,337.02174,4.60986,-616.9273,-0.18314,-0.07333,-616.94104,-0.18256,-0.07386,676.01845184,-983.80317,-0.19353,-0.12961
1646,1649,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,QFWSGFZXBMNOGM-UHFFFAOYSA-N,-0.848,181.65636,-31.93786,352.28458,4.73512,-794.40164,-0.16206,-0.05652,-794.43931,-0.17245,-0.06326,1030.918557893,-795.41317,-0.18061,-0.11562
1647,1650,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,QGPLKYGNGBSRGR-UHFFFAOYSA-N,-0.586,173.98517,-32.78781,343.92858,4.66654,-644.09359,-0.16797,-0.05119,-644.13125,-0.17419,-0.05579,774.775044421,-815.22124,-0.19471,-0.08587
1648,1651,c1c(F)c(F)cc(c12)C=C(F)NN2,QHYUNVAMWGHISJ-UHFFFAOYSA-N,-2.589,275.04998,-34.62357,486.50031,5.8366,-2288.88373,-0.19675,-0.13483,-2288.92387,-0.18287,-0.12358,2589.026808535,-3535.68499,-0.21836,-0.16558
1649,1652,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,QKNUYIKFBJVZQJ-UHFFFAOYSA-N,-0.695,206.93062,-31.55973,394.20028,5.07911,-795.41948,-0.18913,-0.10433,-795.45285,-0.18884,-0.10892,1046.954449,-983.8229,-0.16742,-0.12489
1650,1653,Nc1cc(N)c(N)c(c12)C=C(N)NN2,QKTDQZHANLJSHG-UHFFFAOYSA-N,-2.907,243.90335,-52.55682,443.84815,5.48656,-1172.19744,-0.1873,-0.13766,-1172.25338,-0.18161,-0.13292,1838.072902596,-616.93663,-0.1902,-0.07038
1651,1654,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C(NN2)C(=O)O,QLCIPEGJCPBFIS-UHFFFAOYSA-N,-1.394,276.84247,-31.56736,501.5306,5.95995,-2288.88096,-0.20286,-0.13348,-2288.91619,-0.19272,-0.12432,2560.416062447,-616.92744,-0.18316,-0.07336
1652,1655,Nc1ccc(N)c(c12)C=CNN2,QMAXXXAOSPGVLJ-UHFFFAOYSA-N,-2.425,313.71095,-41.23795,565.03697,6.48113,-2912.28131,-0.21629,-0.14981,-2912.32836,-0.19603,-0.13435,3492.462962225,-794.40154,-0.16204,-0.05649
1653,1656,c1c(O)c(O)cc(c12)C=C(O)NN2,QRAYBQWWTJHZSS-UHFFFAOYSA-N,-2.059,178.86423,-12.66809,352.38744,4.73596,-716.08563,-0.19269,-0.07238,-716.10013,-0.18929,-0.07001,765.325785391,-644.09346,-0.16797,-0.05118
1654,1657,c1ccc(C(=O)O)c(c12)C=CNN2,QTLMJDMMONWORO-UHFFFAOYSA-N,-2.504,305.39363,-35.59123,544.53734,6.31289,-2912.3035,-0.22143,-0.15319,-2912.34443,-0.20204,-0.13718,3572.011733205,-2288.88372,-0.19673,-0.13479
1655,1658,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=CNN2,QVTRUPIQAJAKHI-UHFFFAOYSA-N,-1.604,195.4209,-34.73711,376.32699,4.93243,-639.83287,-0.14406,-0.03814,-639.8719,-0.15978,-0.04745,892.244545497,-795.41975,-0.18911,-0.10432
1656,1659,c1cc(O)c(O)c(c12)C(O)=CNN2,QWLZIPBBBFPOPI-UHFFFAOYSA-N,-2.081,248.38434,-43.23389,454.36021,5.57283,-1172.20414,-0.1841,-0.13954,-1172.24651,-0.17743,-0.13638,1789.067230956,-1172.19785,-0.18731,-0.13763
1657,1660,c1cc(O)c(O)c(c12)C=C(O)NN2,QWRCYLNKHFESDF-UHFFFAOYSA-N,-2.062,175.76682,-23.35325,344.50267,4.67125,-529.22214,-0.14933,-0.05427,-529.24928,-0.16174,-0.0634,681.145549062,-2288.8809,-0.20285,-0.1335
1658,1661,Oc1cccc(c12)C=C(O)NN2,QXPSFNRPQZDOFI-UHFFFAOYSA-N,-2.142,174.90379,-30.90688,346.3496,4.68641,-644.09412,-0.16284,-0.04687,-644.12993,-0.17102,-0.05365,770.215346981,-2912.28141,-0.21628,-0.14982
1659,1662,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,QYYNOJOCSVQLAB-UHFFFAOYSA-N,-0.684,180.85542,-20.73072,352.21018,4.73451,-607.01852,-0.17899,-0.08953,-607.04099,-0.1825,-0.09814,752.064341571,-716.08567,-0.19272,-0.07241
1660,1663,Nc1ccc(N)c(c12)C=C(N)NN2,RAVAMADVJMLSPO-UHFFFAOYSA-N,-2.76,226.67799,-50.08007,421.76954,5.30536,-983.79839,-0.18781,-0.12057,-983.85186,-0.18336,-0.11918,1421.838685996,-2912.30345,-0.22142,-0.15315
1661,1664,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=CNN2,RETYPPOTFYZKQR-UHFFFAOYSA-N,-1.096,172.14689,-27.63669,338.53541,4.62228,-644.08508,-0.15945,-0.06209,-644.11772,-0.17335,-0.06903,792.804549929,-639.83256,-0.14406,-0.03815
1662,1665,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=CNN2,RFDUPFAWOPMIJZ-UHFFFAOYSA-N,-1.76,174.30883,-30.00934,344.27241,4.66936,-644.0948,-0.17005,-0.05114,-644.13011,-0.17967,-0.05914,780.195926964,-1172.20482,-0.1841,-0.13955
1663,1666,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C(NN2)C(=O)O,RIPIYCJWYKIMCK-UHFFFAOYSA-N,-1.776,169.51423,-27.60041,337.10501,4.61054,-568.93578,-0.17101,-0.05334,-568.96696,-0.1785,-0.06038,675.753274543,-529.22222,-0.14936,-0.05425
1664,1667,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,RKFZVECZKAJIFI-UHFFFAOYSA-N,-0.695,301.39013,-43.51088,513.02431,6.05427,-2912.2767,-0.22055,-0.14878,-2912.32803,-0.19939,-0.13173,3660.90970932,-644.09396,-0.16289,-0.04691
1665,1668,Fc1c(F)cc(F)c(c12)C(F)=CNN2,RKJSTCDTCKLPGU-UHFFFAOYSA-N,-3.125,186.28534,-29.4883,362.67993,4.82043,-584.53105,-0.14234,-0.04176,-584.5658,-0.15693,-0.05179,782.389537783,-607.01855,-0.17898,-0.08953
1666,1669,Nc1cc(N)c(N)c(c12)C(N)=CNN2,RKLPFTQIWFGBKH-UHFFFAOYSA-N,-2.875,232.35031,-23.10025,424.55088,5.32819,-1665.46473,-0.20377,-0.11123,-1665.49136,-0.19054,-0.1057,1771.091552371,-983.79856,-0.18784,-0.12056
1667,1670,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=CNN2,RPWWSQQIXFTNRO-UHFFFAOYSA-N,-0.771,224.33613,-41.54717,416.50141,5.26213,-983.81416,-0.17538,-0.10822,-983.85754,-0.17333,-0.11144,1424.959614372,-644.08476,-0.15943,-0.06207
1668,1671,Fc1cccc(c12)C=CNN2,RRBFZBMZXNWNHU-UHFFFAOYSA-N,-2.039,226.52717,-40.56612,421.65878,5.30446,-983.81382,-0.19646,-0.13263,-983.8574,-0.18695,-0.13039,1404.29612521,-644.09461,-0.17014,-0.05122
1669,1672,c1c(N)ccc(c12)C(N)=CNN2,RRYKEVXHLZYGHP-UHFFFAOYSA-N,-2.388,299.31237,-36.10426,514.00047,6.06228,-2912.28568,-0.22161,-0.15246,-2912.32825,-0.20347,-0.13896,3651.283077189,-568.93573,-0.17097,-0.05332
1670,1673,O=C(O)c1cc(C(=O)O)cc(c12)C=CNN2,RTUVSRSHSBQCPY-UHFFFAOYSA-N,-2.054,182.50317,-11.9672,354.1681,4.75057,-815.22398,-0.19416,-0.08646,-815.23774,-0.19009,-0.08331,899.565717786,-2912.27687,-0.2205,-0.14875
1671,1674,Oc1cc(O)cc(c12)C=C(O)NN2,RUDVUFRMWDDGGI-UHFFFAOYSA-N,-2.15,192.37506,-32.98064,368.86926,4.87122,-639.81139,-0.12553,-0.04495,-639.85077,-0.14333,-0.05834,902.436633759,-584.53072,-0.14236,-0.04177
1672,1675,c1c(N)c(N)c(N)c(c12)C(N)=CNN2,RUIOBKAXZBXGMN-UHFFFAOYSA-N,-2.986,278.82877,-36.58497,503.37309,5.97507,-2288.89011,-0.22632,-0.13181,-2288.93399,-0.20581,-0.11907,2540.781411044,-1665.46479,-0.2038,-0.11125
1673,1676,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,RVZIKDHGOTWOBU-UHFFFAOYSA-N,-0.634,164.66819,-12.1235,328.60209,4.54076,-517.7744,-0.17532,-0.06762,-517.78851,-0.17794,-0.07061,579.045486122,-983.81444,-0.17537,-0.10823
1674,1677,c1ccc(N)c(c12)C(N)=C(N)NN2,RZABQTVCMOBLLT-UHFFFAOYSA-N,-2.503,176.88641,-26.41546,347.49589,4.69582,-529.22031,-0.15281,-0.04685,-529.25,-0.16438,-0.05624,672.20778396,-983.81395,-0.19641,-0.13258
1675,1678,O=C(O)c1ccc(C(=O)O)c(c12)C=CNN2,SAVDCDWTFONMSR-UHFFFAOYSA-N,-2.073,207.10807,-32.92037,394.36786,5.08049,-795.42733,-0.16422,-0.08899,-795.46142,-0.16552,-0.09588,1050.21047932,-2912.28563,-0.22159,-0.15245
1676,1679,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C(NN2)C(=O)O,SBHUYEHXBNVIPE-UHFFFAOYSA-N,-1.394,175.19124,-37.13661,346.78278,4.68996,-644.09026,-0.17017,-0.05242,-644.13266,-0.17877,-0.05981,774.557729866,-815.22388,-0.19417,-0.08645
1677,1680,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C(NN2)C(=O)O,SBSRAXXHBGXLDM-UHFFFAOYSA-N,-1.54,192.11265,-36.72669,368.32417,4.86675,-639.81317,-0.1253,-0.03865,-639.85577,-0.14321,-0.052,899.397151749,-639.81124,-0.12554,-0.04493
1678,1681,c1cccc(c12)C=C(N)NN2,SDAONNCHDFTIIQ-UHFFFAOYSA-N,-2.111,295.09915,-45.33999,524.5143,6.14857,-2288.87604,-0.22654,-0.13891,-2288.92785,-0.21116,-0.12773,2443.201500636,-2288.88999,-0.22635,-0.13182
1679,1682,Oc1cc(O)cc(c12)C(O)=C(O)NN2,SHZTYEDSVNWGKC-UHFFFAOYSA-N,-1.658,184.18903,-27.97146,357.22436,4.77566,-584.51705,-0.13981,-0.04791,-584.5478,-0.15106,-0.05672,790.070469859,-517.77439,-0.17531,-0.0676
1680,1683,c1c(N)cc(N)c(c12)C(N)=CNN2,SJBGDVYEEYBDMW-UHFFFAOYSA-N,-2.698,203.57535,-30.78122,386.70385,5.01759,-795.42318,-0.16018,-0.10444,-795.45513,-0.16435,-0.11178,1061.70808693,-529.22036,-0.15271,-0.04686
1681,1684,Fc1c(F)c(F)cc(c12)C=C(F)NN2,SPWPUZIIJBYDNV-UHFFFAOYSA-N,-3.088,250.0211,-43.23504,457.89251,5.60182,-1172.21732,-0.16597,-0.13959,-1172.26008,-0.16886,-0.13717,1787.063227808,-795.42788,-0.16416,-0.08902
1682,1685,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C(NN2)S(=O)(=O)O,STMZZFCEYJMIEI-UHFFFAOYSA-N,-0.708,244.04269,-43.30455,444.96187,5.4957,-1172.21082,-0.19832,-0.14676,-1172.25552,-0.18747,-0.13521,1803.752101863,-644.09015,-0.17015,-0.05238
1683,1686,Nc1ccc(N)c(c12)C(N)=C(N)NN2,SYLLPNLZJAMFMC-UHFFFAOYSA-N,-2.597,168.57977,-18.50832,335.93654,4.60095,-473.93015,-0.16333,-0.0463,-473.95107,-0.17064,-0.05406,574.544022901,-639.81288,-0.12531,-0.03863
1684,1687,Oc1ccc(O)c(c12)C=CNN2,TVERROGNWONLBR-UHFFFAOYSA-N,-2.077,180.19466,-42.08391,353.59893,4.7459,-719.23995,-0.16184,-0.05441,-719.28727,-0.17115,-0.06257,892.726630237,-2288.87604,-0.22649,-0.13892
1685,1688,Oc1c(O)ccc(c12)C(O)=C(O)NN2,TYZHQSKDAGZKIF-UHFFFAOYSA-N,-1.593,184.17441,-33.91564,356.93588,4.77329,-584.51512,-0.12603,-0.03715,-584.55399,-0.1436,-0.05115,783.385492258,-584.51646,-0.13978,-0.04791
1686,1689,c1cc(O)cc(c12)C(O)=C(O)NN2,TZHLMYIMKUKRBO-UHFFFAOYSA-N,-2.174,184.94388,-12.6482,361.32802,4.80933,-815.23128,-0.19779,-0.07809,-815.24568,-0.19208,-0.07392,884.34245596,-795.42331,-0.1602,-0.10446
1687,1690,c1c(O)ccc(c12)C(O)=CNN2,UDGFPYBOZLKOCV-UHFFFAOYSA-N,-2.056,296.397,-44.45816,532.36178,6.21297,-2288.87964,-0.20994,-0.1302,-2288.93009,-0.19413,-0.11659,2426.258535871,-1172.21796,-0.16592,-0.13951
1688,1691,Nc1c(N)c(N)cc(c12)C=C(N)NN2,UEEKPZFPWCMMPC-UHFFFAOYSA-N,-2.905,193.38907,-32.56727,371.13697,4.88983,-639.82431,-0.14367,-0.04287,-639.86041,-0.15442,-0.05252,903.28191766,-1172.21125,-0.19824,-0.1467
1689,1692,Nc1c(N)cc(N)c(c12)C=C(N)NN2,UESJSERVGYLKOV-UHFFFAOYSA-N,-2.845,168.80734,-27.85478,333.93746,4.58455,-568.92629,-0.1623,-0.05891,-568.95934,-0.17283,-0.06787,681.182480264,-473.93024,-0.16334,-0.04631
1690,1693,c1c(O)cc(O)c(c12)C(O)=CNN2,UHVBMVOLLJKKHY-UHFFFAOYSA-N,-2.143,179.76102,-37.39254,352.21674,4.73456,-719.24261,-0.15609,-0.04584,-719.28389,-0.16559,-0.05398,896.456342457,-719.23962,-0.16185,-0.05438
1691,1694,Oc1ccc(O)c(c12)C(O)=CNN2,UIHBKXUXMALJMY-UHFFFAOYSA-N,-1.87,174.66553,-32.10958,344.84966,4.6741,-644.08833,-0.16522,-0.0572,-644.12412,-0.17256,-0.0642,779.154974155,-584.51492,-0.12602,-0.03714
1692,1695,c1c(O)c(O)c(O)c(c12)C(O)=C(O)NN2,UJHQWVSPWMAQIA-UHFFFAOYSA-N,-1.748,168.97401,-26.42296,335.15325,4.59452,-568.9277,-0.16578,-0.05538,-568.95823,-0.17415,-0.06321,672.6615666,-815.23125,-0.1978,-0.0781
1693,1696,c1cc(O)cc(c12)C(O)=CNN2,UKCWBHKLWUMBFH-UHFFFAOYSA-N,-2.025,195.75266,-33.20914,377.94791,4.94573,-639.83531,-0.14107,-0.03029,-639.87278,-0.15399,-0.03954,888.474307212,-2288.87959,-0.20991,-0.13021
1694,1697,c1cc(N)c(N)c(c12)C(N)=CNN2,UORSKRZWTFISTK-UHFFFAOYSA-N,-2.619,195.35045,-35.43812,376.58559,4.93455,-639.83294,-0.13517,-0.03258,-639.87271,-0.14909,-0.04262,891.799852402,-639.82407,-0.14368,-0.04286
1695,1698,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C(NN2)C(=O)O,UVDOGWMUPKZFHM-UHFFFAOYSA-N,-1.568,172.62709,-28.73278,340.11286,4.63523,-644.08876,-0.17039,-0.05672,-644.12349,-0.17623,-0.06297,786.879897849,-568.92627,-0.16231,-0.05893
1696,1699,Fc1cc(F)c(F)c(c12)C=CNN2,UWMJXHJCUROSSZ-UHFFFAOYSA-N,-2.376,172.36465,-31.4686,338.72087,4.6238,-644.07988,-0.15925,-0.06196,-644.11693,-0.1733,-0.06952,794.77631607,-719.24237,-0.15603,-0.04577
1697,1700,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=CNN2,UYTPWEGRTWADMI-UHFFFAOYSA-N,-0.999,183.03363,-34.52953,356.40036,4.76889,-794.40729,-0.16316,-0.0516,-794.44672,-0.16829,-0.05489,1020.632861718,-644.08821,-0.16519,-0.05718
1698,1701,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,UZKGIBNHAYHFAP-UHFFFAOYSA-N,-0.581,168.96978,-27.56045,335.24845,4.5953,-568.92586,-0.16881,-0.06363,-568.95736,-0.17654,-0.07088,673.619606756,-568.9277,-0.16577,-0.05539
1699,1702,Oc1ccc(O)c(c12)C(O)=C(O)NN2,VAWADYDTKUTRRC-UHFFFAOYSA-N,-1.632,183.13372,-31.27212,354.67271,4.75472,-584.51284,-0.13091,-0.04692,-584.54877,-0.14759,-0.05955,789.180731954,-639.83502,-0.14106,-0.03029
1700,1703,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,VDAVCLQQLVAVGG-UHFFFAOYSA-N,-0.609,246.88001,-49.48492,449.28847,5.53121,-1172.20125,-0.20771,-0.15164,-1172.25486,-0.19315,-0.14125,1784.668281626,-639.83266,-0.13517,-0.0326
1701,1704,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,VDCOYMSHWJGLIO-UHFFFAOYSA-N,-1.539,177.11798,-12.16587,347.74591,4.69787,-716.07842,-0.18766,-0.08025,-716.09257,-0.18434,-0.07842,783.416839257,-644.08843,-0.17039,-0.05673
1702,1705,O=S(=O)(O)c1cccc(c12)C=C(NN2)S(=O)(=O)O,VDIAORGUASUFLE-UHFFFAOYSA-N,-1.002,275.23975,-35.70634,487.73956,5.84677,-2288.88377,-0.19908,-0.12646,-2288.92483,-0.18398,-0.11522,2584.306672332,-644.07946,-0.15925,-0.0619
1703,1706,Nc1c(N)c(N)cc(c12)C(N)=C(N)NN2,VDXNEGKMXWAVJW-UHFFFAOYSA-N,-2.854,313.35132,-33.25571,562.16571,6.45757,-2912.30577,-0.2502,-0.15455,-2912.34421,-0.22631,-0.13484,3476.306222318,-794.40732,-0.16315,-0.0516
1704,1707,c1ccc(C(=O)O)c(c12)C=C(NN2)C(=O)O,VFAVDKPKZMDPKK-UHFFFAOYSA-N,-1.95,178.33143,-36.4098,349.36429,4.71115,-719.24341,-0.16472,-0.0578,-719.28422,-0.17145,-0.0641,906.713799745,-568.92585,-0.1688,-0.06363
1705,1708,c1c(N)c(N)cc(c12)C(N)=C(N)NN2,VFEQMBUTMQFAGX-UHFFFAOYSA-N,-2.685,313.31031,-42.27364,562.98824,6.46432,-2912.28956,-0.2253,-0.15384,-2912.33968,-0.20489,-0.13719,3529.675053947,-584.51261,-0.13091,-0.0469
1706,1709,Fc1c(F)c(F)cc(c12)C=CNN2,VLRKIGYMGXEGHQ-UHFFFAOYSA-N,-2.421,244.96276,-46.09759,445.99909,5.50421,-1172.20885,-0.19431,-0.13443,-1172.2555,-0.18621,-0.13025,1845.123208187,-1172.2019,-0.20767,-0.15162
1707,1710,Oc1c(O)c(O)c(O)c(c12)C(O)=C(O)NN2,VNRSGQNCFBYJHH-UHFFFAOYSA-N,-1.851,248.49734,-31.33391,454.95194,5.57769,-1665.46508,-0.2246,-0.12154,-1665.5015,-0.20813,-0.10797,1682.153300349,-716.07856,-0.18767,-0.08025
1708,1711,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=CNN2,VQCJJUJAKHNOPN-UHFFFAOYSA-N,-1.043,203.62969,-38.59736,388.62007,5.03331,-695.12804,-0.13387,-0.03376,-695.172,-0.14636,-0.03917,1010.504767808,-2288.88374,-0.19907,-0.12644
1709,1712,c1c(F)cc(F)c(c12)C(F)=CNN2,VRLAZXGTSUVIQP-UHFFFAOYSA-N,-2.546,206.90275,-33.57417,392.71307,5.0669,-795.41417,-0.1647,-0.11583,-795.44834,-0.17105,-0.12434,1050.126841729,-2912.30564,-0.25013,-0.15451
1710,1713,c1cccc(c12)C(C(=O)O)=C(NN2)C(=O)O,VTEQFYMGXBIMSC-UHFFFAOYSA-N,-1.646,195.56278,-35.52045,377.79648,4.94449,-639.82402,-0.13389,-0.03462,-639.86552,-0.14626,-0.04314,885.566767949,-719.2431,-0.16472,-0.05778
1711,1714,O=S(=O)(O)c(c1)ccc(c12)C=C(NN2)S(=O)(=O)O,VUFLJUKXQRVJBI-UHFFFAOYSA-N,-1.308,177.77273,-12.02393,349.2289,4.71004,-716.07266,-0.18506,-0.07556,-716.08666,-0.18171,-0.07334,781.61005539,-2912.28953,-0.2253,-0.15383
1712,1715,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C(NN2)S(=O)(=O)O,VVTKZGOHFRCALK-UHFFFAOYSA-N,-0.763,188.19749,-40.9091,363.82895,4.82986,-869.55866,-0.16057,-0.05006,-869.60484,-0.1672,-0.05477,1151.275773794,-1172.20948,-0.19433,-0.13441
1713,1716,c1cc(C(=O)O)cc(c12)C=C(NN2)C(=O)O,WAEPFMFMSHVOQA-UHFFFAOYSA-N,-2.35,247.54348,-37.30831,455.96302,5.58598,-1665.46439,-0.21283,-0.10984,-1665.5083,-0.19983,-0.10027,1658.127870431,-1665.46509,-0.22458,-0.12153
1714,1717,c1c(O)ccc(c12)C(O)=C(O)NN2,WAOVYHOSVILROG-UHFFFAOYSA-N,-2.129,176.46592,-12.12553,346.05807,4.68402,-716.07951,-0.18992,-0.07984,-716.09348,-0.18828,-0.07865,781.364743965,-695.1278,-0.13382,-0.03371
1715,1718,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=CNN2,WBISVDBXKMJEIV-UHFFFAOYSA-N,-1.693,200.52506,-30.29296,380.52786,4.9669,-795.41403,-0.18724,-0.12259,-795.4473,-0.181,-0.12517,1079.357042365,-795.41443,-0.16475,-0.1159
1716,1719,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C(NN2)C(=O)O,WCSQRPGPSJKSMM-UHFFFAOYSA-N,-1.523,253.3566,-34.93178,466.83827,5.67523,-1665.462,-0.21657,-0.12226,-1665.50194,-0.20483,-0.1136,1616.992216696,-639.82381,-0.13387,-0.03461
1717,1720,Fc1cc(F)cc(c12)C=CNN2,WDTUYRCMCHVDAS-UHFFFAOYSA-N,-2.474,278.74878,-35.13618,493.29404,5.89235,-2288.87704,-0.20459,-0.13352,-2288.91764,-0.18779,-0.12079,2527.607062252,-716.07283,-0.18506,-0.07555
1718,1721,c1cccc(c12)C=C(F)NN2,WGUFVVJXPQAZPE-UHFFFAOYSA-N,-2.468,210.29684,-35.79848,401.25559,5.13701,-795.42042,-0.16963,-0.11336,-795.45673,-0.17219,-0.11709,1019.510343269,-869.55868,-0.16056,-0.05006
1719,1722,c1cccc(c12)C(O)=CNN2,WHFNWXVLGXZPMW-UHFFFAOYSA-N,-2.526,174.79473,-31.52091,345.2388,4.67729,-644.08888,-0.15884,-0.04808,-644.12383,-0.16684,-0.05524,777.464877828,-1665.46433,-0.2128,-0.10982
1720,1723,Fc1cc(F)c(F)c(c12)C=C(F)NN2,WKUJWSDRNNLPPD-UHFFFAOYSA-N,-3.189,223.92595,-40.19516,416.1366,5.25914,-983.8217,-0.17364,-0.11882,-983.86422,-0.17389,-0.11985,1412.188516827,-716.07954,-0.18992,-0.07985
1721,1724,Fc1c(F)c(F)c(F)c(c12)C=C(F)NN2,WKYAYMYOXFIAKG-UHFFFAOYSA-N,-3.378,269.74166,-56.39666,484.53009,5.82043,-1360.5975,-0.19921,-0.14028,-1360.65526,-0.18942,-0.13601,2244.166980622,-795.41435,-0.1872,-0.12256
1722,1725,c1cc(C(=O)O)cc(c12)C=CNN2,WLBIZXLTYGSZRH-UHFFFAOYSA-N,-2.492,171.65202,-12.53365,340.49535,4.63837,-616.93025,-0.18245,-0.07412,-616.94474,-0.18139,-0.07399,672.027602754,-1665.46201,-0.21662,-0.12232
1723,1726,c1c(O)c(O)c(O)c(c12)C=CNN2,WPIFFQYJEPWHKM-UHFFFAOYSA-N,-2.036,165.27599,-11.8581,330.4507,4.55593,-517.77993,-0.18412,-0.06299,-517.7935,-0.18661,-0.0662,572.914797799,-2288.87703,-0.20456,-0.1335
1724,1727,c1c(O)c(O)cc(c12)C(O)=CNN2,WQLDFDIGDQKAGD-UHFFFAOYSA-N,-2.343,163.29084,-18.57955,325.91165,4.51868,-493.77102,-0.17039,-0.06359,-493.79205,-0.17734,-0.07023,579.896527432,-795.42089,-0.1697,-0.11334
1725,1728,c1c(N)ccc(c12)C(N)=C(N)NN2,WUUPAXMBDJLXQA-UHFFFAOYSA-N,-2.566,184.25597,-12.54645,359.68183,4.79582,-815.23697,-0.20147,-0.08327,-815.25115,-0.19583,-0.07947,888.450429598,-644.08834,-0.15883,-0.04807
1726,1729,Fc1cc(F)c(F)c(c12)C(F)=CNN2,WZYYNYBNWQAGRN-UHFFFAOYSA-N,-3.201,190.40383,-11.7638,368.76673,4.87038,-914.37812,-0.20359,-0.08448,-914.39148,-0.19615,-0.07909,1009.373942225,-983.82187,-0.17371,-0.11882
1727,1730,Oc1c(O)c(O)c(O)c(c12)C=C(O)NN2,XAJGLHAJYIESKZ-UHFFFAOYSA-N,-1.389,184.16577,-22.26337,359.77246,4.79657,-607.0214,-0.17889,-0.08692,-607.04518,-0.17944,-0.096,734.812274832,-1360.59781,-0.19915,-0.14019
1728,1731,c1c(N)cc(N)c(c12)C(N)=C(N)NN2,XBICSWMRKAWXTN-UHFFFAOYSA-N,-2.583,173.69377,-28.09398,341.99927,4.65071,-644.08903,-0.16187,-0.04937,-644.12219,-0.17113,-0.05885,785.553691753,-616.93036,-0.18245,-0.07413
1729,1732,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C(NN2)C(=O)O,XBVJJMJKAWRMNM-UHFFFAOYSA-N,-1.844,174.12216,-31.31215,343.11957,4.6599,-644.08414,-0.16333,-0.05663,-644.12012,-0.17205,-0.06453,778.600492113,-517.77992,-0.1841,-0.06298
1730,1733,Nc1c(N)ccc(c12)C(N)=CNN2,XDFAEYMBZDWMTB-UHFFFAOYSA-N,-2.66,186.66923,-31.19425,363.65277,4.82841,-584.52298,-0.1356,-0.03651,-584.55897,-0.14707,-0.04546,775.971815583,-493.771,-0.17039,-0.06358
1731,1734,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,XEIKZFDNSKYCLR-UHFFFAOYSA-N,-0.816,182.4706,-12.48628,354.68323,4.7548,-815.22361,-0.19632,-0.09187,-815.23791,-0.19176,-0.08807,900.739830866,-815.23692,-0.20145,-0.08327
1732,1735,Nc1c(N)c(N)c(N)c(c12)C(N)=CNN2,XFEHCXCCFIBVPW-UHFFFAOYSA-N,-3.047,184.07631,-38.33042,358.5874,4.78684,-794.40225,-0.16489,-0.05156,-794.44709,-0.17221,-0.05513,1015.78606433,-914.37798,-0.20358,-0.08447
1733,1736,Fc1cccc(c12)C(F)=CNN2,XFRTUOVYQHTIKG-UHFFFAOYSA-N,-2.321,194.23743,-36.44716,373.43105,4.90866,-639.81715,-0.12825,-0.03594,-639.85724,-0.14277,-0.04601,892.758407478,-607.02139,-0.17898,-0.08693
1734,1737,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,XKNBYCCRGYBTKA-UHFFFAOYSA-N,-1.051,230.66109,-43.97683,429.70128,5.37046,-983.81248,-0.18354,-0.13368,-983.85682,-0.17743,-0.13379,1366.19600874,-644.0889,-0.16184,-0.04933
1735,1738,Nc1cc(N)cc(c12)C(N)=CNN2,XNPPPOKUAHMTHB-UHFFFAOYSA-N,-2.699,184.62479,-29.14481,358.27953,4.78432,-584.52157,-0.14731,-0.04286,-584.55386,-0.1596,-0.05347,785.762841331,-644.08367,-0.16333,-0.0566
1736,1739,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C(NN2)C(=O)O,XPGOMPTWOCRELJ-UHFFFAOYSA-N,-1.587,279.65444,-36.56964,494.4753,5.90205,-2288.8776,-0.20967,-0.1397,-2288.92013,-0.1946,-0.12706,2532.156553558,-584.52265,-0.13558,-0.03651
1737,1740,O=C(O)c1cccc(c12)C(C(=O)O)=C(NN2)C(=O)O,XUZADKRTPDPUQD-UHFFFAOYSA-N,-1.801,200.44039,-36.50627,380.15818,4.96387,-695.1221,-0.14805,-0.0416,-695.16246,-0.16052,-0.05086,1025.103118317,-815.22348,-0.19632,-0.09187
1738,1741,c1c(F)c(F)c(F)c(c12)C=CNN2,XWDYIIMQMONGGJ-UHFFFAOYSA-N,-2.447,170.59731,-12.11506,337.09992,4.6105,-616.92516,-0.18315,-0.07832,-616.93903,-0.18394,-0.07904,677.986037982,-794.40224,-0.16484,-0.05147
1739,1742,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=CNN2,XWEZQKFZQPBPDW-UHFFFAOYSA-N,-1.0,229.91234,-30.02231,419.25793,5.28475,-1665.46311,-0.19603,-0.11545,-1665.49839,-0.18472,-0.10644,1795.452852498,-639.81687,-0.12824,-0.03591
1740,1743,c1c(F)c(F)cc(c12)C(F)=CNN2,XYSZIKZOMFPVLJ-UHFFFAOYSA-N,-2.56,185.51607,-31.49454,360.21377,4.80019,-584.52127,-0.15146,-0.04837,-584.55715,-0.16424,-0.05964,781.671844491,-983.81281,-0.18357,-0.13369
1741,1744,Fc1ccc(F)c(c12)C=CNN2,YEERKLOREKGVTB-UHFFFAOYSA-N,-2.221,249.79025,-45.9762,457.09238,5.59525,-1172.21932,-0.19642,-0.13678,-1172.26635,-0.18666,-0.13289,1790.286690621,-584.52134,-0.14733,-0.04287
1742,1745,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,YFALXWGAXALOSY-UHFFFAOYSA-N,-1.6,223.90055,-36.2115,415.82672,5.25659,-983.82001,-0.18846,-0.12646,-983.85751,-0.18115,-0.12656,1422.355433725,-2288.87757,-0.20953,-0.13963
1743,1746,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=CNN2,YGLJFJQERIDWIJ-UHFFFAOYSA-N,-1.353,177.08966,-11.19684,347.61408,4.69679,-716.07557,-0.1859,-0.07509,-716.08862,-0.1829,-0.07355,780.722304444,-695.1217,-0.14802,-0.04157
1744,1747,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C(NN2)S(=O)(=O)O,YKLGDJKNSVXWND-UHFFFAOYSA-N,-0.6,268.75131,-29.63126,475.01687,5.74235,-2288.87602,-0.19533,-0.13862,-2288.90954,-0.1814,-0.12972,2649.276491937,-616.92521,-0.18315,-0.07832
1745,1748,Nc1cccc(c12)C(N)=C(N)NN2,YKZQFHMFEOJFAW-UHFFFAOYSA-N,-2.555,177.60808,-12.20783,348.7305,4.70595,-716.07749,-0.18848,-0.08138,-716.09139,-0.18574,-0.07916,773.302715362,-1665.46304,-0.19596,-0.11542
1746,1749,O=C(O)c1cc(C(=O)O)cc(c12)C=C(NN2)C(=O)O,YMWJZCYZVMPJQD-UHFFFAOYSA-N,-1.666,170.59105,-12.13011,337.38634,4.61285,-616.92956,-0.18114,-0.0752,-616.94363,-0.18105,-0.07591,678.464649689,-584.52099,-0.15147,-0.04838
1747,1750,Nc1c(N)c(N)cc(c12)C=CNN2,YNTMEYDXLDBFFM-UHFFFAOYSA-N,-2.825,249.18594,-51.14371,451.77445,5.55161,-1172.2013,-0.20125,-0.1403,-1172.25456,-0.19134,-0.13575,1821.197443023,-1172.21976,-0.19643,-0.13677
1748,1751,c1cc(N)c(N)c(c12)C=C(N)NN2,YSRNTEYJRPUSFM-UHFFFAOYSA-N,-2.742,246.09092,-52.97922,448.41025,5.524,-1172.19575,-0.18654,-0.11368,-1172.25216,-0.18386,-0.11258,1841.498680827,-983.82031,-0.18842,-0.12643
1749,1752,Fc1c(F)c(F)c(F)c(c12)C(F)=C(F)NN2,YXARKRNXYTXLSK-UHFFFAOYSA-N,-4.065,309.50015,-30.6868,548.79861,6.34787,-2912.30581,-0.22672,-0.15027,-2912.3411,-0.20904,-0.13281,3502.5228196,-716.07562,-0.18592,-0.07511
1750,1753,Nc1c(N)c(N)cc(c12)C(N)=CNN2,YYTMKAKMFJHHPS-UHFFFAOYSA-N,-2.99,185.51599,-27.86314,361.28755,4.809,-584.52701,-0.14432,-0.04236,-584.55954,-0.15371,-0.05179,787.161226014,-2288.8759,-0.19536,-0.13857
1751,1754,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=CNN2,ZBMNMWNEOVYCLL-UHFFFAOYSA-N,-1.709,233.64438,-41.43591,436.4787,5.42608,-983.82815,-0.17309,-0.12016,-983.86876,-0.17412,-0.12138,1370.090486683,-716.07754,-0.18849,-0.08138
1752,1755,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C(NN2)C(=O)O,ZBXFIKTZRSDBGX-UHFFFAOYSA-N,-1.468,185.18341,-26.69869,359.29614,4.79266,-584.5271,-0.14991,-0.04246,-584.55721,-0.16078,-0.05252,785.044090516,-616.92968,-0.18115,-0.07519
1753,1756,Fc1cc(F)c(F)c(c12)C(F)=C(F)NN2,ZDVGFCINEXHTMM-UHFFFAOYSA-N,-3.65,185.86023,-30.27914,361.37508,4.80972,-584.5313,-0.1541,-0.0384,-584.56593,-0.16453,-0.04787,778.641604759,-1172.20176,-0.20121,-0.14029
1754,1757,c1c(N)cc(N)c(c12)C=C(N)NN2,ZEJMRDKEHVWIFM-UHFFFAOYSA-N,-2.71,195.57353,-12.34068,375.36316,4.92452,-1013.51783,-0.21038,-0.09451,-1013.53192,-0.20203,-0.08786,1143.467359799,-1172.19607,-0.18651,-0.11373
1755,1758,c1cc(C(=O)O)c(C(=O)O)c(c12)C=CNN2,ZGFAJZSYXPFFKF-UHFFFAOYSA-N,-1.919,193.86316,-34.00816,372.18632,4.89845,-639.82518,-0.14952,-0.0423,-639.86312,-0.16177,-0.05311,896.64102071,-2912.30587,-0.22673,-0.15027
1756,1759,Oc1c(O)ccc(c12)C=C(O)NN2,ZGGVOKHPPCGCII-UHFFFAOYSA-N,-2.153,227.43861,-45.86844,420.52953,5.29519,-983.815,-0.18954,-0.12133,-983.86421,-0.1821,-0.12421,1396.207409191,-584.52676,-0.14431,-0.04236
1757,1760,c1cccc(c12)C(O)=C(O)NN2,ZJTDSLQLSXAIPN-UHFFFAOYSA-N,-1.909,267.78419,-55.68234,486.98464,5.84057,-1360.59675,-0.19996,-0.13612,-1360.65411,-0.1922,-0.13408,2279.036920993,-983.82847,-0.17313,-0.12018
1758,1761,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=CNN2,ZMBVUETWHXROIB-UHFFFAOYSA-N,-0.846,189.4391,-13.23821,366.76674,4.85397,-914.37672,-0.20776,-0.09368,-914.3918,-0.20118,-0.08785,1017.136841521,-584.52671,-0.14992,-0.04249
1759,1762,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C(NN2)C(=O)O,ZMIKONORACPFIL-UHFFFAOYSA-N,-1.604,187.10064,-32.83421,364.61185,4.83628,-584.53053,-0.13969,-0.03255,-584.56837,-0.15268,-0.04319,773.274057005,-584.53116,-0.1541,-0.0384
1760,1763,c1c(N)c(N)cc(c12)C(N)=CNN2,ZMMBBBCXAKTQJS-UHFFFAOYSA-N,-2.692,201.75658,-31.47639,382.78409,4.98542,-795.40555,-0.18152,-0.10512,-795.43893,-0.17915,-0.10753,1070.338099946,-1013.51771,-0.21039,-0.09457
1761,1764,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=CNN2,ZMQQPVSLCIXDHS-UHFFFAOYSA-N,-1.509,174.78043,-32.84486,345.53006,4.67968,-644.09208,-0.1634,-0.04492,-644.12889,-0.17174,-0.05282,779.390483904,-639.82494,-0.14951,-0.04229
1762,1765,Nc1c(N)ccc(c12)C(N)=C(N)NN2,ZNJZWSVWHDSCTO-UHFFFAOYSA-N,-2.586,169.01178,-22.98227,335.52869,4.5976,-568.93291,-0.16563,-0.05705,-568.95819,-0.17218,-0.06341,680.761144893,-983.81551,-0.18954,-0.12134
1763,1766,c1c(F)c(F)c(F)c(c12)C=C(F)NN2,ZPNLAULKQLQPDN-UHFFFAOYSA-N,-3.162,263.67524,-37.12186,465.10637,5.66102,-2288.87178,-0.20793,-0.13116,-2288.91603,-0.19142,-0.1184,2674.61646444,-1360.59717,-0.19992,-0.13606
1764,1767,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=CNN2,ZRZCOCICPCXNBX-UHFFFAOYSA-N,-0.772,273.78177,-60.33502,501.42027,5.95904,-1360.58953,-0.17983,-0.13022,-1360.65035,-0.18062,-0.13217,2254.970432712,-914.37648,-0.20775,-0.09367
1765,1768,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=CNN2,ZWNHBUSCPCXVMG-UHFFFAOYSA-N,-0.88,185.57162,-31.35631,360.28283,4.80076,-584.51815,-0.14468,-0.04441,-584.55435,-0.15759,-0.05489,776.445408509,-584.53027,-0.1397,-0.03255
1766,1769,c1nccc(c12)cncc2,SSNMISUJOQAFRR-UHFFFAOYSA-N,0.26,244.98855,-45.83446,445.5941,5.50089,-1172.20742,-0.18697,-0.12862,-1172.25436,-0.18054,-0.12738,1820.31991385,-795.40576,-0.18154,-0.10501
1767,1770,Oc1ncc(O)c(c12)c(O)nc(c2)O,ADNYCUQOOMCMSS-UHFFFAOYSA-N,-1.406,194.64484,-32.88042,375.16825,4.92292,-639.82792,-0.13666,-0.03527,-639.86634,-0.14815,-0.04219,894.657494306,-644.09192,-0.16339,-0.0449
1768,1771,c1nc(F)c(F)c(c12)cnc(F)c2,AEJWBTQQMVBQOG-UHFFFAOYSA-N,-1.63,184.2771,-11.86786,360.34437,4.80126,-815.23392,-0.19862,-0.07768,-815.2475,-0.19339,-0.07411,884.623814342,-568.93291,-0.16562,-0.05705
1769,1772,Nc1ncc(N)c(c12)c(N)ncc2,ANQLYBIWNHYSMV-UHFFFAOYSA-N,-2.401,275.30221,-35.97682,489.06834,5.85767,-2288.88883,-0.2033,-0.12907,-2288.9301,-0.18891,-0.11665,2550.447035329,-2288.87186,-0.20795,-0.13117
1770,1773,c1nc(O)c(O)c(c12)cnc(c2)O,AQWRDVMRTBUGRN-UHFFFAOYSA-N,-1.693,303.25766,-33.89525,534.67536,6.23196,-2912.27544,-0.20473,-0.15069,-2912.31553,-0.18887,-0.14214,3684.081000492,-1360.58967,-0.17979,-0.13019
1771,1774,OC(=O)c1nc(C(=O)O)c(C(=O)O)c(c12)cnc(C(=O)O)c2C(=O)O,ASFBVWPARFOPHX-UHFFFAOYSA-N,-1.455,152.16879,-15.22528,307.7817,4.36989,-417.45914,-0.22199,-0.109,-417.47068,-0.23174,-0.11483,461.660661464,-584.51797,-0.14466,-0.04438
1772,1775,c1nc(O)c(O)c(c12)cncc2O,ASWAMNBSFUKBAW-UHFFFAOYSA-N,-1.638,172.98486,-34.51431,342.58756,4.65554,-718.11806,-0.18279,-0.09296,-718.15125,-0.19269,-0.10016,875.32131713,-1172.2079,-0.18701,-0.12862
1773,1776,OC(=O)c1nccc(c12)cncc2C(=O)O,AUJOGDLMEYNKTE-UHFFFAOYSA-N,-1.711,172.05642,-12.92629,340.30909,4.63684,-714.92747,-0.2353,-0.13374,-714.93675,-0.23109,-0.13014,747.893888043,-639.82754,-0.13663,-0.03525
1774,1777,Fc1ncc(F)c(c12)cncc2F,AXXOIPCGLTXOLE-UHFFFAOYSA-N,-1.687,177.91753,-27.5601,347.61874,4.69683,-583.37958,-0.16945,-0.07156,-583.40773,-0.17778,-0.08491,765.232812788,-815.23387,-0.19861,-0.07768
1775,1778,c1ncc(N)c(c12)cnc(c2)N,BARXIEHCNASRRR-UHFFFAOYSA-N,-2.275,168.8824,-28.83771,335.85287,4.60027,-642.94813,-0.18969,-0.10464,-642.97466,-0.19544,-0.11277,752.714533442,-2288.88886,-0.20327,-0.12907
1776,1779,Fc1nc(F)c(F)c(c12)cnc(F)c2F,BGIBWLLSXTXUSM-UHFFFAOYSA-N,-2.878,270.61914,-65.28606,488.93156,5.85655,-1359.3825,-0.24126,-0.15247,-1359.44205,-0.25356,-0.15748,2220.48221158,-2912.27548,-0.20471,-0.15064
1777,1780,Oc1nc(O)c(O)c(c12)c(O)ncc2O,BGZDPVUSXUSNOE-UHFFFAOYSA-N,-1.429,168.0351,-31.52537,333.2281,4.57872,-642.93707,-0.19348,-0.09696,-642.96785,-0.2003,-0.10801,759.82432928,-417.45916,-0.22204,-0.10904
1778,1781,O=S(=O)(O)c1nccc(c12)c(S(=O)(=O)O)ncc2,BHZIEXFSQLXUJB-UHFFFAOYSA-N,-0.917,197.78723,-34.56339,378.24972,4.94821,-794.22939,-0.23059,-0.13316,-794.26049,-0.24525,-0.13934,1061.668679012,-718.11976,-0.18273,-0.09277
1779,1782,OC(=O)c1ncc(C(=O)O)c(c12)c(C(=O)O)ncc2,BYPDLFKHBHOHFV-UHFFFAOYSA-N,-1.412,169.62966,-12.65684,333.80461,4.58346,-714.91974,-0.2366,-0.12272,-714.92821,-0.2342,-0.12314,762.609886193,-714.92742,-0.23533,-0.13377
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1897,1900,OC(=O)c1nc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)nc(C(=O)O)c2C(=O)O,UKCVLRCQZDUGLW-UHFFFAOYSA-N,-1.444,160.62482,-24.11446,319.99275,4.4701,-472.75945,-0.19228,-0.09504,-472.78099,-0.1949,-0.10413,555.126270673,-2287.67863,-0.27279,-0.17116
1898,1901,c1ncc(S(=O)(=O)O)c(c12)cncc2,UMUMBFZSJMBWQD-UHFFFAOYSA-N,-1.658,222.10385,-45.5293,413.38007,5.23651,-982.61205,-0.23394,-0.13673,-982.65365,-0.24728,-0.14214,1422.565904193,-3534.47644,-0.2962,-0.20481
1899,1902,Oc1nc(O)cc(c12)cncc2O,UQUFLVCYYQERON-UHFFFAOYSA-N,-1.649,171.7712,-26.92695,340.37782,4.6374,-528.07784,-0.17405,-0.08561,-528.10355,-0.1817,-0.09807,649.596836732,-642.94738,-0.18689,-0.09618
1900,1903,Fc1nc(F)cc(c12)c(F)nc(F)c2,UUKXVWXCQAVORF-UHFFFAOYSA-N,-2.168,310.04515,-38.52722,531.23675,6.20374,-2911.07012,-0.27669,-0.19195,-2911.10787,-0.26852,-0.17907,3558.63426777,-1664.27699,-0.25501,-0.15377
1901,1904,Nc1nc(N)c(N)c(c12)c(N)nc(N)c2N,VGFMIJZSAYQDKB-UHFFFAOYSA-N,-3.094,198.37002,-31.96086,376.96615,4.93767,-794.23892,-0.22709,-0.14392,-794.26503,-0.24121,-0.14838,1022.707569924,-583.39218,-0.16146,-0.0699
1902,1905,Nc1nc(N)c(N)c(c12)cnc(c2)N,VGWCQMAKLMHXHQ-UHFFFAOYSA-N,-2.787,291.70856,-74.16293,546.69546,6.3306,-1547.76219,-0.24322,-0.16081,-1547.82988,-0.25626,-0.16818,2720.75734132,-567.80207,-0.20494,-0.09135
1903,1906,Fc1nc(F)c(F)c(c12)c(F)ncc2F,VHFILDYUIBDTKO-UHFFFAOYSA-N,-2.854,194.76026,-25.404,371.14838,4.88993,-1040.86743,-0.23681,-0.13448,-1040.89048,-0.24765,-0.1339,1002.969378141,-472.75943,-0.19222,-0.09509
1904,1907,O=S(=O)(O)c1nc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nc(c2)S(=O)(=O)O,VQKKYZNRISHFEY-UHFFFAOYSA-N,-0.532,166.93402,-31.34047,331.08778,4.56116,-642.94879,-0.19767,-0.0964,-642.9806,-0.20324,-0.10457,762.997206942,-982.61213,-0.23399,-0.1367
1905,1908,c1nc(S(=O)(=O)O)cc(c12)cnc(c2)S(=O)(=O)O,VXWVUPAQCZTCOI-UHFFFAOYSA-N,-1.425,178.52413,-10.98649,351.60926,4.72957,-814.10402,-0.23963,-0.13514,-814.11104,-0.233,-0.12992,859.411873345,-528.07786,-0.17404,-0.08565
1906,1909,c1nc(S(=O)(=O)O)cc(c12)cncc2,VYKPQYXKXDDEIK-UHFFFAOYSA-N,-2.0,204.73705,-36.71955,390.31233,5.0472,-749.29093,-0.13635,-0.06272,-749.3294,-0.14876,-0.07859,1117.632337096,-2911.06894,-0.27671,-0.19199
1907,1910,Fc1ncc(F)c(c12)cnc(F)c2,WAXJHMDNBOTKGJ-UHFFFAOYSA-N,-1.633,189.89312,-36.72565,368.86724,4.87121,-638.68217,-0.1472,-0.08028,-638.71938,-0.15908,-0.09528,862.794568641,-794.23937,-0.22711,-0.14387
1908,1911,Oc1nc(O)c(O)c(c12)c(O)nc(c2)O,WDHHLCRRJLJPSS-UHFFFAOYSA-N,-1.43,181.71854,-11.23132,353.0875,4.74171,-913.22889,-0.24039,-0.13458,-913.23584,-0.23394,-0.12966,997.622222307,-1547.7637,-0.24322,-0.16072
1909,1912,c1nc(N)cc(c12)cncc2,WDWDXCSKXABQCQ-UHFFFAOYSA-N,-1.683,339.55737,-52.4074,579.64552,6.60102,-2911.0845,-0.28939,-0.18345,-2911.1374,-0.27841,-0.16674,3343.36401341,-1040.86753,-0.2368,-0.13447
1910,1913,Oc1nccc(c12)cnc(O)c2O,WGCOZBRWUQSUBY-UHFFFAOYSA-N,-1.668,250.60451,-34.7339,465.89071,5.66746,-1664.28068,-0.27021,-0.15385,-1664.31473,-0.2584,-0.13689,1580.628986298,-642.94879,-0.19769,-0.09638
1911,1914,Fc1ncc(F)c(c12)cnc(F)c2F,WNJQXMUBGFFFCB-UHFFFAOYSA-N,-2.517,201.39903,-24.67378,386.97398,5.01981,-1040.8725,-0.24407,-0.13312,-1040.89498,-0.24545,-0.12623,974.948409013,-814.10461,-0.23961,-0.13512
1912,1915,Nc1nc(N)c(N)c(c12)cncc2,WNNVLDGDQFLHFV-UHFFFAOYSA-N,-2.487,171.35956,-12.38985,338.37642,4.62098,-714.93341,-0.23709,-0.12948,-714.94179,-0.23345,-0.12728,751.530511386,-749.28962,-0.13647,-0.06279
1913,1916,Nc1nc(N)cc(c12)cncc2N,WRKHKEJVDWACOK-UHFFFAOYSA-N,-2.584,178.08827,-38.86066,349.76175,4.71441,-793.28021,-0.17769,-0.09078,-793.3193,-0.18392,-0.10025,992.943064096,-638.68218,-0.14724,-0.08034
1914,1917,Fc1ncc(F)c(c12)c(F)ncc2,WSDQXRDURUWDCQ-UHFFFAOYSA-N,-1.745,162.82883,-22.1766,326.03469,4.51969,-472.76796,-0.18942,-0.09745,-472.78688,-0.19275,-0.10854,549.23146937,-913.23138,-0.24018,-0.13431
1915,1918,OC(=O)c1ncc(C(=O)O)c(c12)c(C(=O)O)nc(c2)C(=O)O,WTXBSVUBCDUAPX-UHFFFAOYSA-N,-1.436,166.51423,-28.93604,329.74951,4.55018,-642.94846,-0.19594,-0.09824,-642.9773,-0.20033,-0.10532,768.57121271,-2911.08259,-0.28952,-0.18357
1916,1919,O=S(=O)(O)c1nccc(c12)cncc2,WWELBCXWJBXBPU-UHFFFAOYSA-N,-1.483,176.29649,-12.00519,344.53812,4.67154,-814.07402,-0.23881,-0.13247,-814.08184,-0.23397,-0.12913,872.957520901,-1664.28071,-0.27017,-0.15379
1917,1920,Oc1nccc(c12)cncc2O,XLASBLRISPGZJN-UHFFFAOYSA-N,-1.802,179.29041,-30.78414,351.08438,4.72527,-583.37606,-0.16063,-0.0845,-583.40654,-0.1684,-0.09715,760.13710653,-1040.87256,-0.24407,-0.13311
1918,1921,Nc1nc(N)c(N)c(c12)c(N)ncc2,XLRYMISVUQHVRR-UHFFFAOYSA-N,-2.783,179.50174,-31.25573,352.13817,4.73392,-583.38176,-0.16607,-0.07312,-583.41231,-0.17609,-0.08843,759.693715933,-714.93343,-0.23713,-0.12949
1919,1922,Nc1ncc(N)c(c12)cncc2,XPVMSUDZWXJTBQ-UHFFFAOYSA-N,-2.186,169.65239,-12.52653,334.2547,4.58715,-714.93131,-0.23688,-0.12072,-714.93989,-0.23411,-0.12088,764.177190508,-793.28213,-0.17755,-0.0906
1920,1923,Fc1ncc(F)c(c12)c(F)nc(F)c2,XUFUBSGKZJXXAK-UHFFFAOYSA-N,-2.503,250.07244,-55.40811,461.69312,5.63301,-1171.00425,-0.23605,-0.1547,-1171.05416,-0.24913,-0.1599,1769.739105275,-472.76795,-0.18943,-0.09749
1921,1924,Oc1nccc(c12)cncc2,XVHNGLQDZFUCKO-UHFFFAOYSA-N,-1.584,197.44014,-25.64098,377.78614,4.9444,-1040.86696,-0.23888,-0.1328,-1040.89046,-0.24464,-0.13188,1002.239975433,-642.94845,-0.19592,-0.09821
1922,1925,Oc1nc(O)cc(c12)cnc(O)c2O,XXOBPEZSTJYZCW-UHFFFAOYSA-N,-1.417,161.41192,-23.51959,322.11974,4.48756,-567.78887,-0.20497,-0.09648,-567.81001,-0.21108,-0.10388,662.558035909,-814.07539,-0.23866,-0.13228
1923,1926,c1nc(C(=O)O)c(C(=O)O)c(c12)cncc2,XYVSRNFZJVRQIQ-UHFFFAOYSA-N,-1.936,187.25092,-32.45237,362.98979,4.82297,-638.68576,-0.14937,-0.06678,-638.71819,-0.15919,-0.08124,877.064246701,-583.3761,-0.16064,-0.08453
1924,1927,c1nc(O)c(O)c(c12)cncc2,YBLUNSKUWJXTSY-UHFFFAOYSA-N,-1.998,169.75662,-29.54065,334.64257,4.59033,-528.06312,-0.15951,-0.08471,-528.09002,-0.16629,-0.0968,654.494533158,-583.3818,-0.16618,-0.07316
1925,1928,OC(=O)c1ncc(C(=O)O)c(c12)cnc(c2)C(=O)O,YDXWATYMEILPSK-UHFFFAOYSA-N,-1.403,176.77514,-11.47441,346.67285,4.68906,-814.09032,-0.23953,-0.13063,-814.09771,-0.234,-0.12713,870.011510704,-714.93129,-0.23691,-0.12073
1926,1929,Nc1nc(N)cc(c12)cnc(N)c2N,YENWGQQAFPXUSE-UHFFFAOYSA-N,-2.776,157.67724,-19.04198,317.28098,4.44785,-492.62981,-0.21487,-0.10072,-492.64567,-0.21912,-0.10838,556.43916439,-1171.00511,-0.23614,-0.15463
1927,1930,OC(=O)c1nccc(c12)cnc(c2)C(=O)O,YKLDZEJPUPDBCG-UHFFFAOYSA-N,-2.149,172.46383,-32.93219,340.26277,4.63646,-718.11444,-0.18632,-0.09856,-718.14708,-0.19171,-0.10575,873.48375673,-1040.86704,-0.23889,-0.13277
1928,1931,c1nc(O)cc(c12)cncc2,YLOPOXSEBFTAFG-UHFFFAOYSA-N,-1.758,200.70861,-35.81451,382.97674,4.987,-794.23158,-0.23215,-0.12931,-794.26339,-0.2452,-0.13348,1044.500540597,-567.78887,-0.20503,-0.09647
1929,1932,O=S(=O)(O)c1nc(S(=O)(=O)O)cc(c12)cnc(S(=O)(=O)O)c2S(=O)(=O)O,YMGNMMGZGLSQKN-UHFFFAOYSA-N,-0.797,162.90132,-24.053,325.10104,4.51203,-567.7825,-0.19943,-0.10293,-567.80432,-0.20362,-0.11161,655.180954488,-638.68574,-0.14938,-0.06686
1930,1933,Fc1nc(F)c(F)c(c12)cnc(F)c2,YSOQAIPKVJYTEA-UHFFFAOYSA-N,-2.46,227.76376,-45.01036,426.54081,5.34452,-982.62353,-0.22959,-0.15412,-982.66301,-0.24394,-0.15707,1351.383981736,-528.06309,-0.15959,-0.08464
1931,1934,c1nc(F)c(F)c(c12)cncc2F,YYIITASNNJPYMI-UHFFFAOYSA-N,-1.811,189.16418,-33.9167,367.65028,4.86122,-638.6875,-0.15227,-0.07092,-638.72058,-0.16377,-0.08673,868.446779182,-814.09135,-0.23948,-0.13054
1932,1935,OC(=O)c1nc(C(=O)O)cc(c12)cncc2,YZJYVQZSPLVHII-UHFFFAOYSA-N,-1.902,204.47658,-37.10686,392.34025,5.06385,-794.23568,-0.22834,-0.13894,-794.26866,-0.24221,-0.14293,1016.435347077,-492.63183,-0.21475,-0.10057
1933,1936,Fc1nc(F)cc(c12)cnc(F)c2F,ZIEOLZAXNMRFOD-UHFFFAOYSA-N,-2.441,158.15344,-19.64312,318.34175,4.45656,-492.6257,-0.21181,-0.10975,-492.6422,-0.21562,-0.11525,549.651778735,-718.11546,-0.1863,-0.09847
1934,1937,c1ncc(C(=O)O)c(c12)cncc2,ZKJOVBOIFDBAAH-UHFFFAOYSA-N,-2.107,315.24178,-37.65686,538.90972,6.26671,-2911.07796,-0.28789,-0.19281,-2911.11545,-0.27404,-0.17452,3496.688221365,-794.23294,-0.23224,-0.12922
1935,1938,Oc1nc(O)cc(c12)c(O)nc(c2)O,ZLXURDMRCRPCPQ-UHFFFAOYSA-N,-1.261,178.13741,-11.42548,350.02845,4.7166,-814.08653,-0.23801,-0.13776,-814.09388,-0.23221,-0.13227,861.357800568,-567.7825,-0.19942,-0.10298
1936,1939,c1nc(N)c(N)c(c12)cnc(c2)N,ZMCDXIKLIMFQOB-UHFFFAOYSA-N,-2.68,170.84371,-12.2715,336.53521,4.60587,-714.91726,-0.23718,-0.12931,-714.92519,-0.23399,-0.12794,755.045802148,-982.6236,-0.22961,-0.1541
1937,1940,O=S(=O)(O)c1nccc(c12)cncc2S(=O)(=O)O,ZOSHEKVGPYFXOH-UHFFFAOYSA-N,-1.013,204.55507,-36.24478,391.29683,5.05528,-794.23759,-0.23102,-0.13816,-794.269,-0.24358,-0.14144,1020.027093858,-638.68751,-0.15235,-0.07095
1938,1941,O=S(=O)(O)c1nccc(c12)cnc(S(=O)(=O)O)c2S(=O)(=O)O,ZTMTYWFZGCLOIM-UHFFFAOYSA-N,-0.713,177.49828,-12.15617,348.37062,4.703,-814.08471,-0.23761,-0.13552,-814.09323,-0.23159,-0.13043,867.105898219,-794.2376,-0.22831,-0.13878
1939,1942,Oc1nc(O)c(O)c(c12)c(O)nc(O)c2O,ZUGYUWNRFXJSSP-UHFFFAOYSA-N,-1.515,175.32361,-23.8755,342.61127,4.65573,-605.8488,-0.22346,-0.13103,-605.86826,-0.24005,-0.1357,724.910745931,-492.62678,-0.21176,-0.10962
1940,1943,OC(=O)c1nc(C(=O)O)cc(c12)cnc(C(=O)O)c2C(=O)O,ZUQCUXTUYYPLSH-UHFFFAOYSA-N,-1.637,175.12186,-35.1293,349.05987,4.70865,-718.12915,-0.18166,-0.09338,-718.16282,-0.19074,-0.10189,864.468820756,-2911.07687,-0.28788,-0.19279
1941,1944,Nc1nccc(c12)c(N)ncc2,ZYPYEWAFTKTRKU-UHFFFAOYSA-N,-2.166,180.91801,-33.08572,354.06331,4.74971,-583.37608,-0.16012,-0.08528,-583.40727,-0.16985,-0.09995,750.150542809,-814.08776,-0.23792,-0.13762
1942,1945,C=1NC=CC(C12)=CNC=C2,FLWICBFSXBFZRP-UHFFFAOYSA-N,-1.435,227.68572,-23.57513,417.1697,5.26762,-1664.27584,-0.2611,-0.16067,-1664.29757,-0.256,-0.15032,1754.639697406,-714.91726,-0.2372,-0.12933
1943,1947,NC=1NC(N)=C(N)C(C12)=C(N)NC=C2N,ALGDSCLNLSIHPX-UHFFFAOYSA-N,-2.988,180.88382,-41.74359,351.53512,4.72897,-868.43251,-0.1725,-0.08865,-868.47583,-0.17875,-0.09861,1127.376030418,-814.08552,-0.23759,-0.13548
1944,1948,C=1NC=C(N)C(C12)=C(N)NC=C2,ANNHTNBGTXXTDX-UHFFFAOYSA-N,-2.231,249.69774,-56.45055,458.6916,5.60838,-1171.00284,-0.23933,-0.14703,-1171.05406,-0.25112,-0.15021,1778.482116831,-605.84884,-0.22351,-0.13103
1945,1949,C=1NC=C(F)C(C12)=CNC=C2,ATCQNSPJRMFHDQ-UHFFFAOYSA-N,-1.77,169.87905,-25.73714,335.99068,4.6014,-528.08154,-0.1819,-0.07755,-528.107,-0.18974,-0.0886,655.749632537,-718.12976,-0.18172,-0.09337
1946,1952,C=1NC=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC=C2,BBQDBHIDBFIBMB-UHFFFAOYSA-N,-1.081,201.73222,-32.88876,384.36482,4.99839,-695.10567,-0.09952,-0.03046,-695.14526,-0.11305,-0.03701,1025.42037806,-2287.67095,-0.27366,-0.17923
1947,1953,O=C(O)C=1NC=C(C(=O)O)C(C12)=CNC(=C2)C(=O)O,BCFPPDUQZLAHPC-UHFFFAOYSA-N,-1.512,174.95359,-22.93591,342.71062,4.65655,-529.21192,-0.10227,-0.04058,-529.23944,-0.11412,-0.05129,683.750111311,-868.43136,-0.17256,-0.08877
1948,1954,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC=C2S(=O)(=O)O,BCNXMRGPEKDFFT-UHFFFAOYSA-N,-0.698,164.40546,-15.7708,327.27538,4.52987,-517.77154,-0.1074,-0.05324,-517.79046,-0.11347,-0.06014,576.5580873,-1171.00346,-0.23933,-0.14702
1949,1956,FC=1NC(F)=C(F)C(C12)=C(F)NC(F)=C2,BQJFCRRWPOENII-UHFFFAOYSA-N,-3.54,231.48893,-28.25015,422.30615,5.30977,-1665.4688,-0.16303,-0.10588,-1665.50193,-0.15293,-0.09611,1801.137764188,-418.62027,-0.10074,-0.04566
1950,1958,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC(=C2)C(=O)O,BUSHURQKMIQFRL-UHFFFAOYSA-N,-1.488,340.77543,-37.00465,571.99619,6.53824,-3535.70426,-0.22829,-0.16477,-3535.74635,-0.20782,-0.14551,4738.180124993,-695.10257,-0.0996,-0.03008
1951,1959,O=C(O)C=1NC=C(C(=O)O)C(C12)=CNC=C2C(=O)O,BWFIJLWPPNECJI-UHFFFAOYSA-N,-1.511,181.1565,-27.65734,352.34287,4.7356,-607.02858,-0.12167,-0.07262,-607.05989,-0.12864,-0.08046,751.597379872,-529.21192,-0.10229,-0.0406
1952,1960,C=1NC(C(=O)O)=C(C(=O)O)C(C12)=C(C(=O)O)NC=C2,BXGUXMYSMWWUQX-UHFFFAOYSA-N,-1.518,190.05389,-13.41043,366.57506,4.8524,-914.37132,-0.1368,-0.06652,-914.38692,-0.13279,-0.06507,1011.870087064,-517.77155,-0.10742,-0.05325
1953,1962,C=1NC(F)=C(F)C(C12)=C(F)NC(F)=C2,CPGNSHHFDYRNPG-UHFFFAOYSA-N,-2.973,252.59756,-48.47023,461.04958,5.62773,-1172.22226,-0.17027,-0.14186,-1172.27238,-0.16762,-0.13915,1787.961348596,-1665.46777,-0.1631,-0.10597
1954,1963,C=1NC=C(F)C(C12)=C(F)NC=C2,CUKFCPZXEMRJRN-UHFFFAOYSA-N,-2.192,226.15303,-47.69526,420.28194,5.29316,-983.82428,-0.15812,-0.10302,-983.87394,-0.16039,-0.10537,1437.301936451,-983.83422,-0.1528,-0.1221
1955,1964,OC=1NC=C(O)C(C12)=CNC(=C2)O,CXERYBQCBXWKPQ-UHFFFAOYSA-N,-1.83,224.62403,-39.87931,415.91574,5.25732,-983.81919,-0.16189,-0.12099,-983.86023,-0.15796,-0.12255,1462.690456502,-3535.70156,-0.22858,-0.16501
1956,1965,NC=1NC(N)=C(N)C(C12)=CNC=C2N,DBMXJVIHEDXPDG-UHFFFAOYSA-N,-2.849,167.86501,-27.72267,332.19551,4.57025,-568.92497,-0.10277,-0.0394,-568.95439,-0.11051,-0.04881,679.503191375,-607.02859,-0.12153,-0.07263
1957,1966,C=1NC(F)=C(F)C(C12)=CNC=C2F,DGHLSDQHCHOXJE-UHFFFAOYSA-N,-2.781,183.90241,-14.6422,357.56577,4.77846,-815.22158,-0.13035,-0.06025,-815.23879,-0.12811,-0.06038,891.902555769,-914.37133,-0.13678,-0.06649
1958,1967,OC=1NC=C(O)C(C12)=CNC=C2,DIMVHRUIIXALSI-UHFFFAOYSA-N,-1.949,170.17802,-15.77266,335.04113,4.5936,-616.91896,-0.11308,-0.05901,-616.93803,-0.11673,-0.06319,681.709840916,-719.234,-0.11598,-0.04321
1959,1968,FC=1NC(F)=CC(C12)=CNC(F)=C2,DJKJYPYZIXYQEE-UHFFFAOYSA-N,-2.749,173.83585,-39.6895,341.54115,4.64695,-644.07546,-0.09762,-0.0386,-644.11765,-0.109,-0.04922,780.919491269,-1172.2222,-0.17018,-0.14158
1960,1969,C=1NC(F)=C(F)C(C12)=CNC(F)=C2,DXFFTHQFISIIAE-UHFFFAOYSA-N,-2.678,193.57899,-31.74195,372.50615,4.90107,-639.80609,-0.1003,-0.03264,-639.84548,-0.11287,-0.03963,901.4427261,-983.82501,-0.158,-0.10282
1961,1970,C=1NC=CC(C12)=CNC(=C2)O,FIQRPIMVOALMQZ-UHFFFAOYSA-N,-1.981,177.00813,-15.46395,346.21107,4.68527,-716.0703,-0.12262,-0.06153,-716.08862,-0.12282,-0.06354,780.160661262,-983.82047,-0.16157,-0.12085
1962,1971,C=1NC=C(N)C(C12)=CNC(=C2)N,FJQZCBCMYBAJMZ-UHFFFAOYSA-N,-2.322,168.10227,-30.73212,332.40714,4.57199,-568.91899,-0.09696,-0.04669,-568.95271,-0.10777,-0.05647,680.136364112,-568.92453,-0.10283,-0.03941
1963,1972,NC=1NC=C(N)C(C12)=CNC=C2,FNVYFZHQTOKTRG-UHFFFAOYSA-N,-2.319,178.85533,-13.87921,351.55452,4.72913,-716.08154,-0.12546,-0.05437,-716.09759,-0.1256,-0.05676,770.222578616,-815.22157,-0.13033,-0.06021
1964,1973,C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC=C2C(=O)O,FRKQGIJXUURUSS-UHFFFAOYSA-N,-1.579,178.14783,-14.78007,349.51789,4.71241,-716.07558,-0.12512,-0.05485,-716.09282,-0.12483,-0.0573,772.976252552,-616.91894,-0.1131,-0.05901
1965,1974,C=1NC=C(C(=O)O)C(C12)=CNC(=C2)C(=O)O,FSODSUSYGCXBKJ-UHFFFAOYSA-N,-2.374,164.22683,-24.0073,328.09284,4.53658,-493.77765,-0.10121,-0.0365,-493.80398,-0.111,-0.04712,572.289905702,-644.0755,-0.0976,-0.03859
1966,1975,FC=1NC=C(F)C(C12)=CNC=C2,FWMZGXHNSRPIJX-UHFFFAOYSA-N,-2.145,176.86433,-30.04922,347.38213,4.69488,-529.21277,-0.09715,-0.02932,-529.24578,-0.11109,-0.04276,672.193136533,-639.80468,-0.10023,-0.03182
1967,1976,O=S(=O)(O)C=1NC=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,GBVOGXPAXZCDHZ-UHFFFAOYSA-N,-0.846,175.64903,-31.81494,343.26492,4.66109,-529.1968,-0.08174,-0.03299,-529.23146,-0.09653,-0.04883,679.270072353,-716.07207,-0.12235,-0.06128
1968,1977,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=C(C(=O)O)NC(=C2)C(=O)O,GRAMDDKKWRSSQU-UHFFFAOYSA-N,-1.467,225.15802,-41.54431,417.0428,5.26657,-983.82166,-0.15941,-0.12113,-983.86529,-0.15613,-0.12386,1411.290244048,-568.91821,-0.09693,-0.04666
1969,1978,C=1NC(O)=C(O)C(C12)=CNC(=C2)O,GSYYSMMHTVPZIL-UHFFFAOYSA-N,-1.984,207.85736,-36.26913,394.96231,5.08536,-795.42363,-0.13158,-0.10471,-795.46212,-0.13555,-0.11036,1038.084207738,-716.08329,-0.12544,-0.05433
1970,1979,OC=1NC=C(O)C(C12)=C(O)NC(=C2)O,GXQPTZDPZNEJFP-UHFFFAOYSA-N,-1.653,170.62032,-15.01906,336.15235,4.60272,-616.92306,-0.11427,-0.06052,-616.94102,-0.11799,-0.06481,676.85231638,-716.07631,-0.12512,-0.05483
1971,1980,C=1NC=CC(C12)=C(O)NC(=C2)O,GXSNUYOKWHYIHI-UHFFFAOYSA-N,-1.958,321.59593,-43.89141,551.31189,6.36849,-2912.28581,-0.2007,-0.14607,-2912.33576,-0.18366,-0.12932,3507.569860237,-493.77766,-0.10125,-0.03653
1972,1981,C=1NC(O)=C(O)C(C12)=CNC=C2O,HBDUXPWHJKJNOU-UHFFFAOYSA-N,-1.818,274.91024,-54.97591,494.8082,5.90478,-1360.61817,-0.18237,-0.14477,-1360.67177,-0.17843,-0.14222,2259.853694653,-529.21278,-0.0972,-0.02936
1973,1982,C=1NC=C(S(=O)(=O)O)C(C12)=CNC=C2,HILQNNXXONSETL-UHFFFAOYSA-N,-1.723,173.96014,-32.83884,342.45611,4.65446,-644.08545,-0.1148,-0.03427,-644.12171,-0.12256,-0.04276,778.351988395,-529.19676,-0.08181,-0.0331
1974,1983,C=1NC(O)=C(O)C(C12)=CNC(O)=C2O,HMZXQJZCWRUFHM-UHFFFAOYSA-N,-1.63,177.92318,-43.82776,347.04157,4.69209,-719.22534,-0.09407,-0.03749,-719.27186,-0.1054,-0.04555,900.905954566,-983.82357,-0.1592,-0.12104
1975,1984,C=1NC=CC(C12)=CNC(=C2)S(=O)(=O)O,HNSCESVCFFOMPI-UHFFFAOYSA-N,-2.076,168.6789,-30.57475,334.3699,4.58809,-568.92813,-0.09926,-0.03806,-568.96053,-0.10903,-0.04757,675.301057277,-795.42363,-0.13148,-0.10473
1976,1985,C=1NC=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,HPLGLFYHYIIYIC-UHFFFAOYSA-N,-1.086,173.01651,-36.53577,339.99144,4.63423,-644.07228,-0.09903,-0.03685,-644.11106,-0.10856,-0.0474,785.521237529,-616.92312,-0.11425,-0.06049
1977,1987,FC=1NC=CC(C12)=CNC=C2,HWVZHQPVTAZDTO-UHFFFAOYSA-N,-1.767,178.45735,-32.17065,348.87341,4.70712,-719.17713,-0.11675,-0.08223,-719.21047,-0.12246,-0.08729,896.334114473,-1360.61826,-0.18216,-0.14446
1978,1988,NC=1NC(N)=CC(C12)=CNC(=C2)N,IDWXLFPJTYRJQV-UHFFFAOYSA-N,-2.764,206.08621,-25.65067,392.76458,5.06733,-1042.03734,-0.12952,-0.08685,-1042.0668,-0.12762,-0.08923,1004.416578706,-644.08549,-0.11473,-0.03422
1979,1989,OC=1NC(O)=C(O)C(C12)=CNC(O)=C2O,IFTXCBNDBCSLDG-UHFFFAOYSA-N,-1.682,279.50383,-37.91213,491.97765,5.88155,-2288.87436,-0.18269,-0.12835,-2288.91884,-0.1679,-0.11411,2578.532786166,-719.22369,-0.09409,-0.03702
1980,1991,OC=1NC(O)=C(O)C(C12)=C(O)NC=C2,IVGFRQKFGORQNL-UHFFFAOYSA-N,-1.637,164.74434,-14.79763,327.57668,4.53234,-517.77224,-0.10725,-0.05286,-517.78998,-0.11376,-0.05966,577.141293481,-644.07231,-0.09903,-0.03684
1981,1992,O=C(O)C=1NC(C(=O)O)=CC(C12)=CNC(=C2)C(=O)O,IYOUYRXSAYGZIH-UHFFFAOYSA-N,-1.475,187.79476,-34.58653,365.62959,4.84464,-584.52247,-0.10474,-0.02844,-584.56095,-0.11896,-0.03735,772.994815591,-1042.04394,-0.12982,-0.07701
1982,1993,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC(S(=O)(=O)O)=C2S(=O)(=O)O,JAKJXJYDVBCPRG-UHFFFAOYSA-N,-0.724,183.47161,-37.36364,356.68815,4.77126,-794.38944,-0.12218,-0.04083,-794.43176,-0.131,-0.04653,1022.5719033,-719.10112,-0.08223,-0.12228
1983,1994,NC=1NC=C(N)C(C12)=C(N)NC=C2,JASKYBPDNUXFEE-UHFFFAOYSA-N,-2.743,169.36729,-32.59207,335.38631,4.59644,-568.92567,-0.09754,-0.03517,-568.96135,-0.10928,-0.04703,672.936087788,-1042.03612,-0.12961,-0.08695
1984,1995,NC=1NC(N)=C(N)C(C12)=CNC(N)=C2N,JFBIWMYSWCFMCH-UHFFFAOYSA-N,-3.077,177.36524,-32.99896,346.1443,4.68472,-719.23864,-0.11622,-0.04806,-719.27538,-0.1248,-0.0532,908.283013048,-2288.87318,-0.18284,-0.12849
1985,1997,OC=1NC(O)=CC(C12)=CNC(=C2)O,JJWXFDLYZAWORI-UHFFFAOYSA-N,-1.916,308.98431,-32.37921,536.28046,6.24513,-2912.28412,-0.18614,-0.15275,-2912.32001,-0.16833,-0.13609,3488.265479542,-517.77228,-0.10728,-0.05289
1986,1998,C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC(C(=O)O)=C2C(=O)O,JKCUJIHIHVDCEE-UHFFFAOYSA-N,-1.482,183.99247,-29.73084,356.44756,4.76928,-584.50978,-0.10181,-0.03972,-584.54272,-0.11448,-0.05036,790.587451418,-584.52194,-0.10473,-0.02846
1987,1999,C=1NC=C(F)C(C12)=CNC(F)=C2,JKWCEVBHWWEQCC-UHFFFAOYSA-N,-1.934,202.94671,-38.44972,386.1823,5.01331,-695.10981,-0.10145,-0.03518,-695.15395,-0.11419,-0.03168,1016.37304076,-794.38939,-0.12211,-0.04078
1988,2000,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C2S(=O)(=O)O,JOUTZLXGNNNTRF-UHFFFAOYSA-N,-0.645,172.01868,-33.80718,337.3854,4.61284,-644.07455,-0.09371,-0.04525,-644.11023,-0.1044,-0.05417,793.351572223,-794.39128,-0.12205,-0.04071
1989,2001,O=C(O)C=1NC=C(C(=O)O)C(C12)=C(C(=O)O)NC=C2,JTIOOWHLTKINFZ-UHFFFAOYSA-N,-1.505,174.45475,-39.4413,343.64228,4.66419,-644.08355,-0.10046,-0.0339,-644.12428,-0.11056,-0.03896,774.953429804,-568.92459,-0.09749,-0.03513
1990,2002,OC=1NC=CC(C12)=CNC=C2,JYKGGRIZLHQFAJ-UHFFFAOYSA-N,-1.892,247.12969,-44.43241,450.15387,5.53831,-1172.21605,-0.17832,-0.14268,-1172.26071,-0.16706,-0.13692,1800.000512386,-719.2367,-0.11634,-0.04811
1991,2003,C=1NC=C(S(=O)(=O)O)C(C12)=CNC(=C2)S(=O)(=O)O,JZVKUZPVIQSDGU-UHFFFAOYSA-N,-1.039,171.42611,-15.40403,338.94424,4.62564,-616.9277,-0.11661,-0.05488,-616.94585,-0.11935,-0.05929,669.536008187,-983.82095,-0.14163,-0.12497
1992,2004,C=1NC(F)=C(F)C(C12)=C(F)NC=C2F,KCNMKDUGEOKKQC-UHFFFAOYSA-N,-2.889,383.63497,-34.65022,608.80104,6.84029,-4159.10511,-0.24006,-0.17801,-4159.144,-0.22105,-0.16023,5972.82843742,-2912.28134,-0.18651,-0.1531
1993,2005,C=1NC(N)=C(N)C(C12)=CNC(=C2)N,KPNDPLULDINVSU-UHFFFAOYSA-N,-2.752,226.70547,-44.10592,420.21155,5.29258,-983.82709,-0.16067,-0.10485,-983.87249,-0.16265,-0.11015,1439.883696564,-584.50846,-0.10184,-0.03976
1994,2006,C=1NC=C(O)C(C12)=C(O)NC(=C2)O,KWBNQAYPINAICC-UHFFFAOYSA-N,-1.785,162.95812,-21.81882,325.05942,4.51169,-493.77173,-0.09923,-0.04786,-493.79612,-0.10809,-0.05639,578.836014376,-695.10569,-0.10159,-0.03478
1995,2007,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC=C2C(=O)O,KYFCERXMASRZNT-UHFFFAOYSA-N,-1.536,248.349,-39.01575,455.60933,5.58308,-1665.45674,-0.15082,-0.10662,-1665.50185,-0.14217,-0.09989,1663.958190636,-644.07454,-0.09371,-0.04524
1996,2008,FC=1NC=CC(C12)=CNC(F)=C2,KZPDEHTUJBIBAP-UHFFFAOYSA-N,-2.009,182.63193,-15.45437,353.98119,4.74904,-815.21769,-0.12828,-0.06784,-815.23602,-0.12648,-0.06718,898.300318964,-644.08357,-0.10045,-0.03394
1997,2009,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=C(C(=O)O)NC(C(=O)O)=C2C(=O)O,LANYNCDKORDFOV-UHFFFAOYSA-N,-1.362,186.70767,-31.6014,363.02284,4.82324,-584.51712,-0.10592,-0.03079,-584.5539,-0.11914,-0.04086,776.014592764,-1172.21594,-0.17811,-0.14254
1998,2011,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC=C2,LHKLJUGBBLPHRK-UHFFFAOYSA-N,-1.029,248.50109,-52.60325,451.52465,5.54956,-1172.21289,-0.17683,-0.12939,-1172.26823,-0.17227,-0.13041,1842.250691021,-4159.09898,-0.24061,-0.17847
1999,2012,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC(C(=O)O)=C2C(=O)O,LISOSDPFHSKFRO-UHFFFAOYSA-N,-1.495,171.74071,-14.50201,339.34205,4.6289,-616.92856,-0.11651,-0.05454,-616.94557,-0.11974,-0.05855,671.126501549,-983.82856,-0.16057,-0.10474
2000,2013,NC=1NC(N)=C(N)C(C12)=C(N)NC=C2,LJHKWSWPHFMNDC-UHFFFAOYSA-N,-2.809,296.72685,-60.55646,538.60629,6.26422,-1549.00376,-0.20412,-0.15208,-1549.06331,-0.19397,-0.14693,2783.09295223,-493.77173,-0.09927,-0.0479
2001,2015,O=C(O)C=1NC(C(=O)O)=C(C(=O)O)C(C12)=C(C(=O)O)NC=C2C(=O)O,LPGPSTWBDSWWOC-UHFFFAOYSA-N,-1.462,277.09608,-36.36171,486.9124,5.83998,-2288.87456,-0.18029,-0.13283,-2288.91679,-0.16828,-0.12255,2597.582621071,-815.21766,-0.12826,-0.06782
2002,2016,NC=1NC=CC(C12)=CNC(=C2)N,LXWHXQHSZLVXAB-UHFFFAOYSA-N,-2.272,269.58836,-53.08777,483.15172,5.80912,-1360.61091,-0.19202,-0.14798,-1360.66407,-0.18125,-0.14211,2273.960607389,-584.51487,-0.10599,-0.03083
2003,2017,OC=1NC(O)=C(O)C(C12)=CNC=C2O,MMSZFVORWVGBPQ-UHFFFAOYSA-N,-1.67,193.962,-33.31751,373.02706,4.90535,-639.81194,-0.09982,-0.0372,-639.84984,-0.11369,-0.0417,902.541484484,-644.08002,-0.09411,-0.03354
2004,2018,O=S(=O)(O)C=1NC(S(=O)(=O)O)=CC(C12)=CNC(=C2)S(=O)(=O)O,MNSCQHGVHZNWKB-UHFFFAOYSA-N,-0.74,196.7773,-40.60021,379.3897,4.95756,-639.82171,-0.10194,-0.02921,-639.86594,-0.11684,-0.03507,886.563503364,-1172.21289,-0.1767,-0.12932
2005,2019,OC=1NC(O)=C(O)C(C12)=C(O)NC(=C2)O,MRFHWNWBESUGQF-UHFFFAOYSA-N,-1.675,273.02407,-57.88446,492.37001,5.88477,-1360.61131,-0.19054,-0.13584,-1360.66929,-0.185,-0.13492,2304.172326559,-616.92858,-0.11652,-0.05454
2006,2020,C=1NC(N)=CC(C12)=CNC(=C2)N,NATPOABLZODTFG-UHFFFAOYSA-N,-2.071,177.64733,-27.65175,349.02309,4.70835,-529.22042,-0.10609,-0.03675,-529.25126,-0.11789,-0.04794,673.208406546,-1549.00389,-0.20394,-0.15186
2007,2022,C=1NC(N)=C(N)C(C12)=C(N)NC(=C2)N,NHKIJWJCMGODEV-UHFFFAOYSA-N,-2.863,296.92629,-44.03689,523.88118,6.14337,-2288.86198,-0.17435,-0.13141,-2288.91285,-0.1614,-0.12086,2450.857627748,-2288.87362,-0.18044,-0.13299
2008,2023,C=1NC(S(=O)(=O)O)=CC(C12)=CNC(=C2)S(=O)(=O)O,NNWKLUWXOPDOPR-UHFFFAOYSA-N,-1.167,183.55328,-50.3156,356.28202,4.76792,-794.37416,-0.09489,-0.04585,-794.42741,-0.10655,-0.03653,1018.513568843,-1360.61093,-0.19183,-0.14779
2009,2024,FC=1NC(F)=C(F)C(C12)=C(F)NC=C2F,NWTBGGNXFOBUDG-UHFFFAOYSA-N,-3.467,178.83831,-28.49165,352.51115,4.73698,-529.22386,-0.10805,-0.02751,-529.25639,-0.12171,-0.03847,664.67758669,-639.80991,-0.09992,-0.03706
2010,2025,C=1NC=CC(C12)=C(F)NC(F)=C2,OBZOOMIWEMHXJH-UHFFFAOYSA-N,-2.018,179.47468,-46.10792,350.53439,4.72075,-719.22557,-0.09844,-0.04476,-719.2751,-0.11015,-0.03988,892.403944914,-639.82042,-0.10175,-0.02875
2011,2027,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC(S(=O)(=O)O)=C2S(=O)(=O)O,OJEJGSXLHHPTIY-UHFFFAOYSA-N,-0.595,253.57279,-35.69474,467.01452,5.67668,-1665.45035,-0.15269,-0.11359,-1665.49025,-0.14291,-0.1074,1617.933807376,-529.22042,-0.10611,-0.03679
2012,2028,C=1NC=CC(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,OJOYYJPAYPBIPM-UHFFFAOYSA-N,-1.044,188.2803,-14.97543,361.76196,4.8129,-914.36254,-0.13435,-0.07221,-914.38035,-0.13055,-0.07024,1023.17274004,-719.22117,-0.09279,-0.04183
2013,2029,NC=1NC(N)=C(N)C(C12)=CNC=C2,OPBFMCPJEKIHJK-UHFFFAOYSA-N,-2.782,171.81196,-14.11102,339.56026,4.63069,-616.92684,-0.11613,-0.05318,-616.9435,-0.11945,-0.05791,671.952701787,-2288.8607,-0.17445,-0.1314
2014,2031,OC=1NC=CC(C12)=CNC(=C2)O,OTBQDDUYWVKMLU-UHFFFAOYSA-N,-2.009,348.28556,-35.74246,582.25661,6.62245,-3535.69733,-0.21817,-0.16629,-3535.73751,-0.19853,-0.14788,4673.942386789,-529.22388,-0.1081,-0.02755
2015,2032,C=1NC(C(=O)O)=CC(C12)=CNC(=C2)C(=O)O,OWYJOFBNQOBBCN-UHFFFAOYSA-N,-2.22,250.56417,-37.4198,455.63669,5.58331,-1665.45402,-0.15833,-0.10557,-1665.49873,-0.15096,-0.09938,1700.607039882,-719.22403,-0.09851,-0.04472
2016,2033,FC=1NC=C(F)C(C12)=C(F)NC(F)=C2,OXAPZLQQNDDPDS-UHFFFAOYSA-N,-2.805,184.9201,-41.31661,357.14548,4.77501,-584.48672,-0.07591,-0.03856,-584.53203,-0.09394,-0.03549,785.846218627,-639.81201,-0.10579,-0.0297
2017,2034,O=S(=O)(O)C=1NC=C(S(=O)(=O)O)C(C12)=CNC=C2S(=O)(=O)O,PAEKEDYRYMVAOK-UHFFFAOYSA-N,-1.046,309.90894,-37.16942,524.94997,6.15214,-2912.30299,-0.21478,-0.14755,-2912.34505,-0.19563,-0.12674,3599.944734396,-1665.44864,-0.1529,-0.1138
2018,2035,O=C(O)C=1NC=CC(C12)=C(C(=O)O)NC(=C2)C(=O)O,PAYFPMHZVZHLJG-UHFFFAOYSA-N,-1.487,168.65408,-30.94147,333.90313,4.58426,-568.92853,-0.09999,-0.03939,-568.96136,-0.10939,-0.04886,674.457028398,-914.36246,-0.13434,-0.07218
2019,2036,O=S(=O)(O)C=1NC=CC(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,PAYUCAGABCZIHK-UHFFFAOYSA-N,-1.094,211.63713,-34.48822,402.79227,5.14962,-795.41709,-0.12826,-0.11282,-795.45242,-0.12926,-0.11819,1018.012669765,-616.92689,-0.11616,-0.05321
2020,2038,C=1NC=CC(C12)=C(N)NC(=C2)N,PGPGGVMXJZCUOV-UHFFFAOYSA-N,-2.275,273.62723,-40.36448,484.34318,5.81889,-2288.88334,-0.18644,-0.12619,-2288.93008,-0.17188,-0.11039,2586.892343287,-3535.69508,-0.21849,-0.16661
2021,2039,NC=1NC(N)=C(N)C(C12)=C(N)NC(N)=C2N,PIAXJQOLHQHSJY-UHFFFAOYSA-N,-2.945,231.58821,-40.07477,430.96941,5.38087,-983.83216,-0.15226,-0.11865,-983.8736,-0.15643,-0.12364,1400.980064889,-1665.45165,-0.15856,-0.10578
2022,2040,OC=1NC=CC(C12)=C(O)NC(=C2)O,PLUAZJWLDSOGSM-UHFFFAOYSA-N,-1.765,292.81158,-43.89188,516.73819,6.08475,-2288.86311,-0.17407,-0.12498,-2288.91375,-0.16274,-0.11592,2504.520638963,-584.48549,-0.07593,-0.03838
2023,2041,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC=C2,POMBPJDYIRVHCY-UHFFFAOYSA-N,-0.928,184.36808,-41.97898,356.22402,4.76745,-584.48719,-0.07565,-0.0347,-584.53163,-0.09309,-0.0326,783.361807195,-2912.30109,-0.21488,-0.1476
2024,2042,C=1NC(O)=CC(C12)=CNC(=C2)O,PPHXPYHZCALXLA-UHFFFAOYSA-N,-1.803,177.66472,-27.66831,349.55265,4.7127,-529.22189,-0.10117,-0.03445,-529.25298,-0.11349,-0.04574,674.062076338,-568.92788,-0.10005,-0.03944
2025,2043,FC=1NC(F)=C(F)C(C12)=CNC(F)=C2F,PQNFKCJROADYOI-UHFFFAOYSA-N,-3.606,212.45551,-37.01514,402.04383,5.14348,-750.40607,-0.10385,-0.03208,-750.44956,-0.1153,-0.0324,1146.492027827,-795.41708,-0.12791,-0.11276
2026,2044,C=1NC=C(C(=O)O)C(C12)=C(C(=O)O)NC(=C2)C(=O)O,PTZIJCAEAOWEGK-UHFFFAOYSA-N,-1.512,173.36195,-38.90149,340.67576,4.63985,-644.07091,-0.09791,-0.03986,-644.11281,-0.10754,-0.04827,782.257070511,-815.22425,-0.12878,-0.06661
2027,2045,NC=1NC=C(N)C(C12)=C(N)NC(=C2)N,PXUCXTDDFJSDHL-UHFFFAOYSA-N,-2.858,314.49095,-36.42734,531.11253,6.20272,-2912.28251,-0.20312,-0.14755,-2912.3251,-0.1877,-0.13533,3613.55022101,-2288.88152,-0.18668,-0.12647
2028,2046,C=1NC(F)=C(F)C(C12)=C(F)NC=C2,QDHJCIZGTUAXMD-UHFFFAOYSA-N,-2.684,169.96078,-32.25824,337.37108,4.61272,-568.93462,-0.1021,-0.02602,-568.96872,-0.11241,-0.03765,665.706710379,-983.83294,-0.15212,-0.11851
2029,2047,NC=1NC=CC(C12)=C(N)NC(=C2)N,QEZCINWCTKKMOR-UHFFFAOYSA-N,-2.755,189.34218,-14.52069,364.7914,4.83776,-914.36515,-0.13616,-0.06733,-914.38215,-0.13186,-0.06559,1014.48048399,-2288.86172,-0.17421,-0.12512
2030,2048,O=S(=O)(O)C=1NC=C(S(=O)(=O)O)C(C12)=CNC(=C2)S(=O)(=O)O,QFGJXRWMZCJGRR-UHFFFAOYSA-N,-0.99,230.32049,-46.17069,428.66783,5.36198,-983.81223,-0.14892,-0.11113,-983.86095,-0.15102,-0.11469,1428.672500877,-584.48594,-0.07564,-0.03409
2031,2049,NC=1NC=C(N)C(C12)=CNC=C2N,QFPCMKKBYYSHOX-UHFFFAOYSA-N,-2.725,195.09894,-34.62918,376.54645,4.93423,-639.81267,-0.10276,-0.03117,-639.85187,-0.11526,-0.04143,896.83480588,-529.22192,-0.10123,-0.03453
2032,2050,O=S(=O)(O)C=1NC=CC(C12)=CNC=C2,QMNHFWPIQDYDGW-UHFFFAOYSA-N,-1.81,176.81903,-15.31753,345.39564,4.67858,-716.06691,-0.12157,-0.06038,-716.08523,-0.12228,-0.06187,787.339077534,-750.4007,-0.10399,-0.03115
2033,2052,C=1NC(N)=C(N)C(C12)=C(N)NC=C2N,QPJJQHQHMOQZAE-UHFFFAOYSA-N,-2.857,291.06698,-47.8888,515.90188,6.07789,-2288.87125,-0.17578,-0.13005,-2288.92578,-0.16277,-0.11792,2478.102598064,-2912.27974,-0.20335,-0.1478
2034,2053,NC=1NC(N)=C(N)C(C12)=C(N)NC(=C2)N,QQXKHJCAWHJJTF-UHFFFAOYSA-N,-3.074,183.51648,-27.85361,355.17595,4.75885,-584.50597,-0.10018,-0.03715,-584.54054,-0.11336,-0.04871,790.195886871,-568.93387,-0.10215,-0.02608
2035,2054,FC=1NC=CC(C12)=C(F)NC(F)=C2,QRNKCSOGBTZZKP-UHFFFAOYSA-N,-2.64,201.2956,-26.49832,382.07187,4.97957,-1042.04477,-0.13693,-0.08224,-1042.07654,-0.13639,-0.08153,1033.572463531,-914.36509,-0.13618,-0.06731
2036,2056,FC=1NC(F)=C(F)C(C12)=CNC=C2,QXBYTZKGPOTTEN-UHFFFAOYSA-N,-2.684,193.29635,-31.3752,371.50816,4.89288,-639.80817,-0.10376,-0.03364,-639.84547,-0.11614,-0.04492,901.299283124,-639.81037,-0.1028,-0.03091
2037,2057,O=S(=O)(O)C=1NC=CC(C12)=CNC(=C2)S(=O)(=O)O,QYRCSOKWYXEULC-UHFFFAOYSA-N,-0.932,205.21535,-38.81827,392.88595,5.06832,-695.11644,-0.10696,-0.03188,-695.15968,-0.11887,-0.03493,1013.413896591,-716.06801,-0.12155,-0.06034
2038,2059,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,RDBYFYCBBLIEHF-UHFFFAOYSA-N,-0.561,167.59248,-27.04526,331.15407,4.5617,-568.92481,-0.0942,-0.04342,-568.95405,-0.10458,-0.05344,686.215680718,-2288.86987,-0.17579,-0.13002
2039,2060,OC=1NC=CC(C12)=C(O)NC=C2,RJASYPSRSLXHPB-UHFFFAOYSA-N,-1.927,177.33749,-14.04955,346.83745,4.69041,-716.06984,-0.12235,-0.06056,-716.08648,-0.12325,-0.06304,783.308965389,-584.50546,-0.1002,-0.03717
2040,2061,NC=1NC=CC(C12)=CNC=C2,RMLOSFYCPBSGKU-UHFFFAOYSA-N,-1.878,248.60823,-34.51841,452.02107,5.55363,-1665.45596,-0.15441,-0.11166,-1665.49553,-0.14662,-0.10752,1694.36784905,-1042.04402,-0.13691,-0.08221
2041,2063,C=1NC=C(S(=O)(=O)O)C(C12)=CNC=C2S(=O)(=O)O,RRJNBTQXGHRWGY-UHFFFAOYSA-N,-1.031,167.43482,-28.59958,331.15721,4.56173,-568.92193,-0.0973,-0.04882,-568.95269,-0.10644,-0.05645,679.999033839,-639.80659,-0.10381,-0.03364
2042,2064,C=1NC=C(F)C(C12)=C(F)NC(F)=C2,RRNOIMUYEXCMEO-UHFFFAOYSA-N,-2.677,167.35605,-24.4107,331.38328,4.56358,-473.909,-0.0873,-0.03867,-473.93641,-0.0995,-0.0517,578.425203777,-695.11235,-0.10704,-0.03099
2043,2065,C=1NC=CC(C12)=CNC(F)=C2,RRZCTUNGRNFINW-UHFFFAOYSA-N,-1.848,204.81289,-32.11738,387.85518,5.02704,-795.44116,-0.14597,-0.09325,-795.4749,-0.15095,-0.10134,1059.061865259,-716.07894,-0.12256,-0.06017
2044,2066,C=1NC=CC(C12)=CNC(=C2)C(=O)O,RSFRXWCYAMICDE-UHFFFAOYSA-N,-1.832,242.49131,-42.43625,444.60128,5.49274,-1665.46261,-0.15462,-0.09965,-1665.51225,-0.14642,-0.0897,1695.218191633,-568.92409,-0.09428,-0.04343
2045,2067,NC=1NC=CC(C12)=C(N)NC=C2,RSNUOIWUQLUPBZ-UHFFFAOYSA-N,-2.107,177.27754,-15.22516,347.10033,4.69257,-716.07289,-0.12192,-0.05964,-716.09099,-0.1225,-0.06196,781.743172269,-716.07035,-0.12234,-0.06052
2046,2068,NC=1NC=C(N)C(C12)=CNC(=C2)N,RZGIBMWSDSMWEK-UHFFFAOYSA-N,-2.8,165.56767,-14.93039,330.61377,4.55727,-517.77647,-0.11009,-0.0468,-517.7941,-0.1156,-0.05378,570.441991984,-1665.45459,-0.15454,-0.11177
2047,2070,C=1NC(C(=O)O)=C(C(=O)O)C(C12)=CNC(=C2)C(=O)O,SBRPUHORZOROIA-UHFFFAOYSA-N,-1.533,176.21184,-33.68627,344.07592,4.66775,-529.19571,-0.07482,-0.03039,-529.23206,-0.08975,-0.04631,678.927371005,-568.92078,-0.09737,-0.04893
2048,2071,C=1NC=CC(C12)=C(C(=O)O)NC(=C2)C(=O)O,SEEALXSHBRPVKN-UHFFFAOYSA-N,-2.001,186.04957,-35.43772,361.27662,4.80891,-584.51585,-0.1045,-0.03531,-584.55441,-0.11763,-0.04709,779.404581107,-473.90899,-0.08734,-0.03874
2049,2072,C=1NC(C(=O)O)=C(C(=O)O)C(C12)=C(C(=O)O)NC(=C2)C(=O)O,SGHQEPJLUBBXOO-UHFFFAOYSA-N,-1.53,177.62358,-14.8032,347.9174,4.69928,-716.07812,-0.12352,-0.06265,-716.09545,-0.12412,-0.06433,776.294071335,-795.44113,-0.14586,-0.09327
2050,2073,O=C(O)C=1NC=C(C(=O)O)C(C12)=C(C(=O)O)NC(=C2)C(=O)O,SSAGXCZSJFQIRG-UHFFFAOYSA-N,-1.476,228.89683,-39.28602,425.24854,5.33392,-983.81875,-0.15279,-0.13215,-983.85848,-0.14865,-0.13118,1389.603502664,-1665.46174,-0.1547,-0.09974
2051,2074,C=1NC=C(N)C(C12)=CNC=C2N,SSRULQVVKUYGOS-UHFFFAOYSA-N,-2.159,208.28318,-33.91232,396.59816,5.09879,-795.42762,-0.13422,-0.10279,-795.46484,-0.13992,-0.10976,1053.437750554,-716.0742,-0.12176,-0.05946
2052,2075,NC=1NC=C(N)C(C12)=C(N)NC=C2N,SZFHFVDKFWTGPY-UHFFFAOYSA-N,-2.833,251.53537,-47.70083,459.42544,5.6144,-1172.21376,-0.16873,-0.13683,-1172.26161,-0.164,-0.13576,1824.88708795,-517.77646,-0.11012,-0.0468
2053,2076,C=1NC(O)=C(O)C(C12)=C(O)NC=C2,TYBMVCAEIAEGQX-UHFFFAOYSA-N,-1.649,253.46039,-52.1359,464.06585,5.65248,-1172.22159,-0.16632,-0.12658,-1172.27394,-0.16783,-0.12762,1816.370950306,-607.01861,-0.11354,-0.09095
2054,2077,FC=1NC(F)=C(F)C(C12)=CNC=C2F,UDDHACDMFFUQTR-UHFFFAOYSA-N,-2.885,175.06587,-32.07355,342.47325,4.6546,-529.19831,-0.08203,-0.02904,-529.23229,-0.09634,-0.04448,678.744244035,-529.19568,-0.07488,-0.03051
2055,2078,O=C(O)C=1NC=CC(C12)=CNC(=C2)C(=O)O,UEKJPMBBQWEPFM-UHFFFAOYSA-N,-2.327,191.71587,-31.1571,367.52104,4.86016,-639.8055,-0.09857,-0.03273,-639.84218,-0.11301,-0.04385,907.374581245,-584.51499,-0.10449,-0.03523
2056,2079,O=C(O)C=1NC=CC(C12)=CNC=C2,UVFDVTMAXOBIQW-UHFFFAOYSA-N,-1.754,173.08043,-34.00675,340.09638,4.63509,-644.07285,-0.09473,-0.04727,-644.10954,-0.10539,-0.04653,793.026152507,-716.07936,-0.12345,-0.06259
2057,2080,FC=1NC(F)=C(F)C(C12)=C(F)NC=C2,UWSPUADCHYVDMI-UHFFFAOYSA-N,-2.848,182.73997,-15.07687,354.25707,4.7513,-815.21667,-0.12801,-0.06633,-815.23462,-0.12629,-0.0666,898.92475571,-983.82031,-0.15255,-0.1319
2058,2081,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC=C2S(=O)(=O)O,UXEQYBLMLQJWLE-UHFFFAOYSA-N,-0.77,208.30911,-33.80672,395.84368,5.0926,-795.42517,-0.13274,-0.11069,-795.46167,-0.13791,-0.11777,1049.589276843,-795.42761,-0.13423,-0.10277
2059,2082,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC=C2,VBOFEWSKJFZVOU-UHFFFAOYSA-N,-1.005,181.60391,-25.47451,352.99107,4.74091,-607.03322,-0.12473,-0.07558,-607.06248,-0.13237,-0.08324,754.13063018,-1172.21379,-0.1686,-0.13672
2060,2083,FC=1NC=C(F)C(C12)=C(F)NC=C2,VTHBCCRLQFPRKM-UHFFFAOYSA-N,-2.573,182.99319,-14.08519,354.49873,4.75329,-815.21724,-0.12815,-0.0662,-815.23401,-0.12681,-0.0662,900.770176358,-1172.22167,-0.16627,-0.12644
2061,2084,C=1NC=C(C(=O)O)C(C12)=CNC=C2C(=O)O,VVQZGVRWGGIJAR-UHFFFAOYSA-N,-1.946,313.59291,-40.24611,534.29428,6.22883,-2912.28867,-0.203,-0.14825,-2912.33527,-0.18567,-0.13256,3576.480357113,-529.19828,-0.0821,-0.0291
2062,2085,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC=C2,VWCJLRHXPWZMDE-UHFFFAOYSA-N,-0.948,271.17623,-29.30403,472.14258,5.71877,-2288.87513,-0.18375,-0.13445,-2288.90965,-0.1691,-0.1231,2676.183327881,-639.80388,-0.09837,-0.03263
2063,2086,FC=1NC=C(F)C(C12)=CNC=C2F,VXTBQWHWYBDUMQ-UHFFFAOYSA-N,-2.697,176.33498,-14.93325,343.82338,4.66568,-716.06987,-0.12011,-0.06562,-716.08785,-0.12143,-0.06767,787.838862635,-644.07282,-0.0947,-0.04728
2064,2087,O=C(O)C=1NC=C(C(=O)O)C(C12)=CNC=C2,WCTIHGRKBHPEPL-UHFFFAOYSA-N,-2.112,203.72108,-38.23607,386.13854,5.01295,-795.43229,-0.13899,-0.08686,-795.47324,-0.1442,-0.08928,1054.380356405,-815.21662,-0.128,-0.06631
2065,2088,OC=1NC(O)=C(O)C(C12)=CNC=C2,WHJYAFQGLNIUIM-UHFFFAOYSA-N,-1.646,234.1452,-26.16542,428.42696,5.36,-1665.46082,-0.15215,-0.11599,-1665.49103,-0.14424,-0.1116,1777.779369498,-795.42515,-0.13271,-0.11061
2066,2089,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=C(S(=O)(=O)O)NC(=C2)S(=O)(=O)O,WNWMGWXQVAOUAL-UHFFFAOYSA-N,-0.758,176.01193,-15.99094,343.68277,4.66452,-716.06881,-0.12007,-0.06625,-716.08803,-0.1209,-0.06806,787.196955512,-607.03322,-0.12471,-0.0755
2067,2090,C=1NC=C(N)C(C12)=CNC=C2,WPLUMHUUAUTSBO-UHFFFAOYSA-N,-1.873,204.20183,-36.68255,386.75619,5.01802,-795.44158,-0.14608,-0.09261,-795.48092,-0.15183,-0.0949,1060.239305532,-815.21722,-0.12813,-0.06619
2068,2091,C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC=C2S(=O)(=O)O,WPPVSXGLMHHNNH-UHFFFAOYSA-N,-1.047,172.84038,-29.67641,339.72216,4.63202,-644.08035,-0.11471,-0.04791,-644.1147,-0.12133,-0.05367,788.700008558,-2912.28602,-0.20332,-0.14859
2069,2092,C=1NC=C(O)C(C12)=CNC=C2,WUQDXRFEPLFJNZ-UHFFFAOYSA-N,-1.895,318.94903,-37.45336,554.21856,6.39235,-2912.27951,-0.19907,-0.15004,-2912.32352,-0.18165,-0.13499,3546.595463708,-2288.87419,-0.18385,-0.1345
2070,2093,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC(=C2)S(=O)(=O)O,WVHQGFRUHWUWCS-UHFFFAOYSA-N,-0.738,166.81401,-23.51294,330.3647,4.55523,-473.90947,-0.09119,-0.03848,-473.93557,-0.10288,-0.05115,578.253515445,-716.07034,-0.1201,-0.06562
2071,2094,C=1NC(O)=C(O)C(C12)=C(O)NC(=C2)O,XGUKAPFEQABZQC-UHFFFAOYSA-N,-1.734,275.92259,-37.97367,490.01401,5.86543,-2288.87417,-0.17182,-0.13141,-2288.91759,-0.15865,-0.12024,2549.402316525,-795.4323,-0.13883,-0.0867
2072,2095,O=S(=O)(O)C=1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(C12)=CNC=C2S(=O)(=O)O,XKMMXNHNJGACKV-UHFFFAOYSA-N,-0.79,163.65297,-24.2127,326.20803,4.52111,-493.76814,-0.09717,-0.04373,-493.79584,-0.10815,-0.05479,578.399495205,-1665.45939,-0.15235,-0.11603
2073,2096,NC=1NC(N)=C(N)C(C12)=CNC(=C2)N,XLAFOPUYPQIJQZ-UHFFFAOYSA-N,-2.87,323.79044,-43.37361,556.7927,6.41347,-2912.28237,-0.19183,-0.15172,-2912.33068,-0.17603,-0.13712,3456.397167923,-716.06957,-0.1201,-0.06628
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2200,2232,n1c(O)cc(O)c(c12)ccnc2,KIUIMHFSJVDAKN-UHFFFAOYSA-N,-1.984,188.31146,-31.57696,363.91737,4.83058,-638.68157,-0.15954,-0.06268,-638.71367,-0.17203,-0.07686,875.237436283,-1171.00579,-0.23861,-0.15279
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2212,2244,n1cccc(c12)cc(S(=O)(=O)O)nc2S(=O)(=O)O,LGZSODYMNTZJTO-UHFFFAOYSA-N,-0.94,180.37058,-26.66404,355.75731,4.76362,-605.85261,-0.22386,-0.12103,-605.87562,-0.24196,-0.12398,711.50576455,-982.62518,-0.23553,-0.14434
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2221,2253,n1cc(N)c(N)c(c12)cc(N)nc2N,LWTFONNLWMDZGT-UHFFFAOYSA-N,-2.808,169.65491,-34.40574,338.20407,4.61956,-642.94789,-0.20012,-0.09618,-642.98331,-0.21137,-0.10365,746.632729357,-642.94609,-0.21047,-0.08971
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2666,2761,Oc1c(O)ccc(c12)cnnc2,BVWQZTCPONXVHO-UHFFFAOYSA-N,-2.172,193.14625,-39.4056,369.11578,4.87325,-693.95128,-0.15433,-0.06174,-693.99332,-0.16639,-0.07726,995.173210329,-528.04388,-0.16411,-0.08166
2667,2762,Nc1cc(N)c(N)c(c12)c(N)nnc2N,BZMWHBCVAORIMA-UHFFFAOYSA-N,-3.074,157.05074,-15.57466,315.09379,4.4299,-516.59329,-0.20981,-0.11026,-516.6062,-0.23867,-0.11214,554.185618198,-583.34774,-0.1787,-0.07207
2668,2763,c1cccc(c12)cnnc2F,CGXZZPNBRFWNNK-UHFFFAOYSA-N,-1.45,184.25034,-34.00101,355.67284,4.76292,-638.64838,-0.16068,-0.06787,-638.6836,-0.17073,-0.0824,879.708743571,-528.03808,-0.17847,-0.08373
2669,2764,Nc1ccc(N)c(c12)c(N)nnc2N,COPOFVNIWCUMQD-UHFFFAOYSA-N,-2.308,262.73877,-29.87487,460.95716,5.62697,-2287.64521,-0.24801,-0.17565,-2287.67425,-0.25367,-0.16478,2632.882770965,-615.73461,-0.2063,-0.11601
2670,2765,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cnnc2S(=O)(=O)O,CQKQWSMCAQXLBB-UHFFFAOYSA-N,-0.678,185.0261,-44.06389,355.17306,4.75882,-638.63368,-0.17799,-0.07697,-638.67692,-0.18546,-0.0906,871.922061826,-794.20671,-0.21607,-0.14856
2671,2766,Nc1c(N)c(N)c(N)c(c12)cnnc2,CQLKZJJEALXOSC-UHFFFAOYSA-N,-2.558,169.38883,-36.71033,333.77194,4.58319,-528.03522,-0.17809,-0.07796,-528.07071,-0.18863,-0.09368,646.966876388,-642.91267,-0.19587,-0.0896
2672,2767,Nc1cc(N)cc(c12)cnnc2,CREXQEFWRXFIGF-UHFFFAOYSA-N,-2.38,170.16483,-35.87466,336.15125,4.60271,-528.04359,-0.17303,-0.07875,-528.07847,-0.19752,-0.09099,646.283996447,-567.74232,-0.18907,-0.09603
2673,2768,c1cc(N)cc(c12)cnnc2N,CTKNPAIODSDLKW-UHFFFAOYSA-N,-2.441,168.89902,-39.76505,331.97581,4.56845,-718.07454,-0.1935,-0.08918,-718.11537,-0.20124,-0.09716,885.475120012,-693.95133,-0.15432,-0.06179
2674,2769,Oc1ccc(O)c(c12)c(O)nnc2O,DEMMWADPVLNXPW-UHFFFAOYSA-N,-1.137,169.77884,-15.12275,335.36935,4.5963,-714.89934,-0.22034,-0.12127,-714.91063,-0.24405,-0.11948,750.388860567,-516.59329,-0.20995,-0.11027
2675,2770,Fc1cc(F)cc(c12)c(F)nnc2,DEYSGLWDNLVVNH-UHFFFAOYSA-N,-1.794,167.20632,-38.25033,331.87668,4.56763,-642.91165,-0.19495,-0.08793,-642.95136,-0.21344,-0.09658,754.749425956,-638.64968,-0.16068,-0.0679
2676,2771,Oc1cc(O)cc(c12)c(O)nnc2,DKZSAMIFTUTZJN-UHFFFAOYSA-N,-1.738,185.34327,-39.54981,357.65305,4.77917,-638.64562,-0.17416,-0.06758,-638.68644,-0.18217,-0.08226,872.091414256,-2287.64339,-0.24789,-0.17582
2677,2772,Nc1c(N)c(N)cc(c12)cnnc2N,DQKAGYZZSGFHFM-UHFFFAOYSA-N,-2.924,261.145,-29.10069,462.2855,5.63787,-2287.64275,-0.23583,-0.17832,-2287.66943,-0.24464,-0.16552,2597.377559021,-638.63393,-0.17837,-0.07705
2678,2773,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cnnc2,DUQIUZNBWSXXIW-UHFFFAOYSA-N,-0.693,262.56295,-62.81801,472.62278,5.72271,-1359.34674,-0.2342,-0.17032,-1359.40399,-0.25061,-0.17075,2253.82931127,-528.03518,-0.1784,-0.07803
2679,2774,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)nnc2C(=O)O,DWQABHKNZBJABL-UHFFFAOYSA-N,-1.499,295.76567,-34.41044,507.67087,6.01034,-2911.04086,-0.25834,-0.19171,-2911.07377,-0.25876,-0.17771,3613.247250353,-528.04351,-0.17325,-0.07874
2680,2775,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cnnc2S(=O)(=O)O,FBKQOTAXTFHNCL-UHFFFAOYSA-N,-0.807,173.62601,-14.50183,338.95901,4.62576,-814.04487,-0.2329,-0.12152,-814.05597,-0.24147,-0.11888,879.602078792,-718.07356,-0.19356,-0.08924
2681,2776,Fc1ccc(F)c(c12)c(F)nnc2F,FBTQSXYSEINLFW-UHFFFAOYSA-N,-2.393,188.13009,-44.33599,364.25998,4.8334,-638.65046,-0.16766,-0.07041,-638.69749,-0.19074,-0.08007,861.665247658,-714.8994,-0.22061,-0.12127
2682,2777,c1c(N)c(N)cc(c12)c(N)nnc2N,FCFXLZLWCSLVNT-UHFFFAOYSA-N,-2.629,243.04466,-37.65404,448.77937,5.52703,-1664.24723,-0.23445,-0.14845,-1664.28409,-0.24656,-0.1417,1621.991096344,-642.91169,-0.19525,-0.08793
2683,2778,c1cc(S(=O)(=O)O)cc(c12)cnnc2S(=O)(=O)O,FECFFUCCPHQLRK-UHFFFAOYSA-N,-0.911,186.63522,-39.70197,361.55176,4.81117,-638.6538,-0.16726,-0.0641,-638.69553,-0.18365,-0.07966,869.173790147,-638.6476,-0.17412,-0.0676
2684,2779,Nc1cc(N)cc(c12)c(N)nnc2N,FFXRWMQCOMXFTO-UHFFFAOYSA-N,-2.95,156.18526,-25.33056,313.42706,4.41622,-492.58655,-0.1918,-0.09817,-492.61102,-0.22046,-0.10731,554.197935212,-2287.64073,-0.23581,-0.17852
2685,2780,Oc1cccc(c12)cnnc2,FJXUDJZWIPEMKR-UHFFFAOYSA-N,-2.1,186.1356,-44.33066,359.14093,4.79139,-638.64536,-0.17343,-0.06845,-638.69126,-0.18782,-0.08183,866.94572321,-1359.34842,-0.23406,-0.17022
2686,2781,Nc1c(N)c(N)cc(c12)c(N)nnc2,FKVZBQNZPOSSLJ-UHFFFAOYSA-N,-2.916,174.04036,-44.13445,339.93923,4.6338,-793.23217,-0.18909,-0.0845,-793.27842,-0.19778,-0.09429,1002.40520329,-2911.0377,-0.25822,-0.19189
2687,2782,Oc1cc(O)c(O)c(c12)c(O)nnc2O,FLUPDGRBVJJKTL-UHFFFAOYSA-N,-1.506,169.35465,-15.37222,333.60447,4.58181,-714.88403,-0.212,-0.12225,-714.89547,-0.23705,-0.12242,753.984097993,-814.04486,-0.23317,-0.12151
2688,2783,Fc1cc(F)c(F)c(c12)cnnc2,FPZWOXJFKOSMJP-UHFFFAOYSA-N,-2.001,185.57832,-37.50925,358.67127,4.78753,-638.65238,-0.16794,-0.06853,-638.69147,-0.17989,-0.0806,873.609593106,-638.65307,-0.16766,-0.07033
2689,2784,Nc1c(N)ccc(c12)c(N)nnc2N,FQFLPDBBQMIJAK-UHFFFAOYSA-N,-2.89,170.32446,-16.45249,336.0427,4.60182,-714.89461,-0.21877,-0.12193,-714.90748,-0.24214,-0.11831,747.692077857,-1664.24534,-0.23449,-0.14867
2690,2785,c1c(F)c(F)cc(c12)cnnc2F,FUWSEVJGMXUHEE-UHFFFAOYSA-N,-1.852,222.58754,-46.38566,416.87497,5.2652,-982.59444,-0.21555,-0.14475,-982.63596,-0.2406,-0.14848,1384.731095117,-638.65535,-0.16735,-0.06413
2691,2786,OC(=O)c1cc(C(=O)O)cc(c12)cnnc2C(=O)O,GBUVTIAFLWWXGN-UHFFFAOYSA-N,-1.501,268.53012,-33.39517,479.11791,5.77601,-2287.64914,-0.24789,-0.17608,-2287.68159,-0.2546,-0.16406,2531.982681823,-492.58655,-0.192,-0.09819
2692,2787,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cnnc2S(=O)(=O)O,GDRHYZISGUOPKK-UHFFFAOYSA-N,-0.674,174.69806,-14.77147,341.29594,4.64494,-814.03864,-0.2248,-0.12446,-814.0496,-0.24272,-0.12195,872.040124182,-638.64662,-0.17383,-0.06839
2693,2788,Fc1cc(F)c(F)c(c12)c(F)nnc2,GFPYIMZGDKKNQS-UHFFFAOYSA-N,-2.716,167.55875,-33.28616,333.01761,4.577,-642.92468,-0.20212,-0.09147,-642.95744,-0.21629,-0.09798,754.947066505,-793.23216,-0.18909,-0.0845
2694,2789,c1cc(O)cc(c12)c(O)nnc2O,GKCPJSNHYOZQEM-UHFFFAOYSA-N,-1.802,161.56779,-28.28366,322.44161,4.4902,-567.75736,-0.19849,-0.08994,-567.78505,-0.21773,-0.09999,655.137869947,-714.88403,-0.21211,-0.12226
2695,2790,Oc1cccc(c12)c(O)nnc2,GMMMVARINBJYFS-UHFFFAOYSA-N,-1.963,175.75672,-14.83182,343.99092,4.66705,-814.03971,-0.22429,-0.12549,-814.05025,-0.24547,-0.12195,864.533465313,-638.65306,-0.16799,-0.06858
2696,2791,Fc1c(F)c(F)cc(c12)c(F)nnc2,GNVQMONBOHNOCP-UHFFFAOYSA-N,-2.721,177.11345,-39.25996,345.08776,4.67605,-583.34479,-0.1756,-0.07362,-583.3843,-0.18508,-0.08761,756.382091194,-714.89466,-0.21907,-0.12192
2697,2792,Nc1c(N)ccc(c12)c(N)nnc2,GQGHPUPNBIAQPZ-UHFFFAOYSA-N,-2.584,264.10356,-64.57509,481.14263,5.79263,-1359.34481,-0.2218,-0.15208,-1359.40331,-0.24675,-0.15719,2267.482763361,-982.59515,-0.21552,-0.14475
2698,2793,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cnnc2C(=O)O,GQVJJHHGRJAPBI-UHFFFAOYSA-N,-1.523,219.23958,-44.39136,409.53907,5.20499,-982.58949,-0.21007,-0.15011,-982.62932,-0.23949,-0.15364,1397.43668929,-2287.64759,-0.24777,-0.17613
2699,2794,OC(=O)c1ccc(C(=O)O)c(c12)cnnc2C(=O)O,GRASBVKPEQSQMJ-UHFFFAOYSA-N,-1.516,194.42215,-46.28847,372.15917,4.89822,-693.95271,-0.16078,-0.05646,-694.00021,-0.17718,-0.07001,988.795512158,-814.03864,-0.22505,-0.12446
2700,2795,Nc1c(N)c(N)cc(c12)c(N)nnc2N,GUVATDVZYFQJOO-UHFFFAOYSA-N,-3.174,170.4273,-35.82706,335.12472,4.59429,-718.07079,-0.19016,-0.08796,-718.1079,-0.19773,-0.10004,876.99336953,-642.92472,-0.20222,-0.09144
2701,2796,Oc1cc(O)c(O)c(c12)cnnc2O,GYJQGUKEMVJXMC-UHFFFAOYSA-N,-1.489,163.9293,-16.27301,326.49112,4.52344,-615.74725,-0.21465,-0.11709,-615.76047,-0.24074,-0.11549,645.503192847,-567.75739,-0.19874,-0.08995
2702,2797,c1cc(F)cc(c12)c(F)nnc2,GZUUXNUCMHFJAE-UHFFFAOYSA-N,-1.643,243.26667,-37.46461,444.45962,5.49158,-1664.2447,-0.23454,-0.14813,-1664.28203,-0.24677,-0.14165,1656.122188944,-814.03971,-0.22465,-0.12548
2703,2798,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2,HENBZRJSPFJFOO-UHFFFAOYSA-N,-0.889,301.86642,-31.31103,525.23703,6.1545,-2911.05395,-0.27428,-0.19615,-2911.08399,-0.27066,-0.18077,3536.539845759,-583.34481,-0.17593,-0.07366
2704,2799,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,HIVGAWQAQXAYIY-UHFFFAOYSA-N,-0.443,176.26868,-15.08364,345.20477,4.67701,-814.05239,-0.23304,-0.1272,-814.06332,-0.25302,-0.12073,859.876134082,-1359.34643,-0.22195,-0.15202
2705,2800,c1c(F)c(F)cc(c12)c(F)nnc2F,HQDPMXREDNJOTA-UHFFFAOYSA-N,-2.425,241.64407,-54.87775,444.31016,5.49035,-1170.96987,-0.22026,-0.15182,-1171.01987,-0.24553,-0.15954,1810.991253236,-982.59072,-0.2103,-0.14999
2706,2801,OC(=O)c1ccc(C(=O)O)c(c12)c(C(=O)O)nnc2C(=O)O,IDTHHVGJHBCNJG-UHFFFAOYSA-N,-1.418,318.21516,-43.81703,583.2011,6.6302,-2911.06088,-0.26526,-0.18154,-2911.10377,-0.26463,-0.16902,3417.34892371,-693.95273,-0.16088,-0.05646
2707,2802,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,IEWWABLHRFRQNO-UHFFFAOYSA-N,-0.512,167.59264,-26.10746,330.81104,4.55889,-528.04429,-0.1864,-0.07998,-528.07002,-0.1964,-0.09198,659.309348189,-718.06939,-0.19014,-0.08804
2708,2803,Nc1cccc(c12)cnnc2N,IHHXPOZQXUCQRP-UHFFFAOYSA-N,-2.265,161.11067,-28.07495,321.9913,4.48651,-472.73641,-0.18285,-0.09135,-472.76326,-0.20186,-0.10147,546.831993207,-615.74728,-0.21491,-0.11708
2709,2804,c1cc(N)cc(c12)cnnc2,IHRYNXNMVQFNPK-UHFFFAOYSA-N,-1.905,156.4093,-20.29033,314.76065,4.42717,-492.6008,-0.20119,-0.09813,-492.61852,-0.23064,-0.10395,556.123977399,-1664.24375,-0.2345,-0.14812
2710,2805,c1cccc(c12)cnnc2O,IJAPPYDYQCXOEF-UHFFFAOYSA-N,-1.957,238.33815,-35.80309,437.67541,5.4359,-1664.24328,-0.23089,-0.14998,-1664.27842,-0.2472,-0.14479,1656.339673348,-2911.05065,-0.27448,-0.19631
2711,2806,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)nnc2,IMCKRNBPFQPUSK-UHFFFAOYSA-N,-0.903,360.34631,-37.65405,583.24614,6.63057,-4157.81413,-0.28022,-0.21387,-4157.85043,-0.27863,-0.20254,6019.239508949,-814.05246,-0.23328,-0.12716
2712,2807,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,IOUJDOIXQGDXIR-UHFFFAOYSA-N,-0.524,165.27479,-31.07391,327.21878,4.52941,-642.91436,-0.19465,-0.08881,-642.94552,-0.20108,-0.10031,766.375592279,-1170.96998,-0.22009,-0.1518
2713,2808,Oc1ccc(O)c(c12)cnnc2O,IPHMFXZYOXBAPF-UHFFFAOYSA-N,-1.712,235.76584,-36.11202,431.06166,5.38162,-1664.24553,-0.21884,-0.15456,-1664.28164,-0.24132,-0.14804,1662.237519692,-2911.05954,-0.26526,-0.18155
2714,2809,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cnnc2,IPSJLGVSMXITHI-UHFFFAOYSA-N,-0.868,222.63911,-46.42844,415.45539,5.25355,-982.59041,-0.21364,-0.14532,-982.63099,-0.23913,-0.15087,1374.201133038,-528.0443,-0.18666,-0.08002
2715,2810,OC(=O)c1c(C(=O)O)ccc(c12)c(C(=O)O)nnc2,IRKJCDDMUOKKRC-UHFFFAOYSA-N,-1.541,159.37922,-26.89517,317.70368,4.45132,-472.73266,-0.18973,-0.09094,-472.75686,-0.19571,-0.1011,553.886617433,-472.73518,-0.18296,-0.09138
2716,2811,Nc1cccc(c12)cnnc2,IXASUUHIFCTEJK-UHFFFAOYSA-N,-1.818,241.16556,-35.66704,444.8576,5.49484,-1664.24045,-0.24071,-0.15006,-1664.27473,-0.25268,-0.14683,1665.852638492,-492.60081,-0.20141,-0.09814
2717,2812,c1cccc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,IYYMQBKPWMDIJH-UHFFFAOYSA-N,-0.837,247.21209,-55.27638,454.97012,5.57783,-1170.97953,-0.22092,-0.15408,-1171.02848,-0.24368,-0.1603,1767.344676181,-1664.24241,-0.23065,-0.14997
2718,2813,OC(=O)c1cc(C(=O)O)cc(c12)c(C(=O)O)nnc2C(=O)O,JDMVDMYIKGZTDB-UHFFFAOYSA-N,-1.432,307.93192,-38.38467,530.61416,6.19863,-2911.04514,-0.26525,-0.18843,-2911.08212,-0.26626,-0.1774,3524.280016182,-4157.80916,-0.28069,-0.21422
2719,2814,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,JLWJVFSOINUUDC-UHFFFAOYSA-N,-0.796,175.33631,-15.03359,342.40408,4.65403,-814.02348,-0.21566,-0.126,-814.0339,-0.2385,-0.12445,869.817605166,-642.91434,-0.19465,-0.08886
2720,2815,Fc1c(F)c(F)c(F)c(c12)cnnc2,JUENTPBJNGXZGO-UHFFFAOYSA-N,-2.429,161.90178,-23.53972,323.97148,4.50276,-567.76859,-0.20729,-0.09234,-567.79008,-0.22061,-0.09819,657.232559766,-1664.24467,-0.21881,-0.15463
2721,2816,c1cccc(c12)c(O)nnc2O,KGLPWQKSKUVKMJ-UHFFFAOYSA-N,-2.029,156.96562,-16.24766,314.88965,4.42822,-516.58663,-0.20159,-0.11056,-516.59994,-0.2321,-0.1147,552.30568893,-982.59235,-0.21412,-0.1452
2722,2817,Fc1cccc(c12)cnnc2,KJCANNFKULYCLW-UHFFFAOYSA-N,-1.503,324.74161,-33.33915,544.66216,6.31392,-3534.42065,-0.26613,-0.20403,-3534.452,-0.26382,-0.19061,4762.658984706,-472.73261,-0.19002,-0.09092
2723,2818,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cnnc2S(=O)(=O)O,KMRUPMMETMKKDP-UHFFFAOYSA-N,-0.887,167.91563,-35.60116,330.15413,4.5535,-528.02591,-0.16247,-0.0815,-528.05831,-0.16627,-0.09593,652.335622113,-1664.23974,-0.24074,-0.15009
2724,2819,Nc1ccc(N)c(c12)cnnc2,KPIVUFBRSUKPFI-UHFFFAOYSA-N,-2.277,220.64932,-46.33438,410.40161,5.21207,-982.58992,-0.21114,-0.14253,-982.63194,-0.23806,-0.14485,1402.220448161,-1170.97964,-0.22072,-0.15406
2725,2820,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)cnnc2,KPWYHVIHOZHFEC-UHFFFAOYSA-N,-1.499,161.84993,-35.07289,322.92608,4.49418,-567.74321,-0.18899,-0.09588,-567.7796,-0.2168,-0.10564,647.197429527,-2911.04257,-0.26524,-0.18858
2726,2821,Oc1cc(O)cc(c12)cnnc2,KVQWGRIURYXNHY-UHFFFAOYSA-N,-1.985,170.40367,-40.51646,334.30931,4.5876,-718.05141,-0.19072,-0.0905,-718.09289,-0.20014,-0.10134,875.606782304,-814.02342,-0.2159,-0.12601
2727,2822,Oc1c(O)c(O)c(O)c(c12)cnnc2,LJTOAPWRUBXFCD-UHFFFAOYSA-N,-1.299,270.19708,-33.63028,481.18823,5.793,-2287.65174,-0.24396,-0.17382,-2287.68329,-0.25197,-0.16224,2496.296800615,-567.76862,-0.20739,-0.09233
2728,2823,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)nnc2,LMDFXCPNZVGIKJ-UHFFFAOYSA-N,-0.703,163.84836,-16.6632,326.13224,4.52049,-615.73952,-0.20659,-0.11724,-615.75259,-0.23425,-0.11843,644.151884155,-516.58667,-0.2018,-0.11058
2729,2824,Fc1cc(F)cc(c12)cnnc2,LMSJHULYAYFSEJ-UHFFFAOYSA-N,-1.589,174.79893,-14.70677,341.83212,4.64934,-814.04693,-0.23374,-0.12512,-814.05791,-0.24745,-0.12055,872.282887279,-3534.41711,-0.26616,-0.20422
2730,2825,Fc1c(F)ccc(c12)c(F)nnc2F,LPIJHYAJUKXNLZ-UHFFFAOYSA-N,-2.646,170.3248,-36.13348,335.1015,4.5941,-718.07245,-0.19104,-0.086,-718.10937,-0.19759,-0.09428,878.535013939,-528.02581,-0.16242,-0.08163
2731,2826,Oc1cc(O)c(O)c(c12)c(O)nnc2,LQGYVJJHWXYVNT-UHFFFAOYSA-N,-1.482,180.08714,-14.11316,349.26508,4.71034,-913.19372,-0.23813,-0.12904,-913.20386,-0.24537,-0.12388,995.147950624,-982.591,-0.21119,-0.14252
2732,2827,Fc1cc(F)c(F)c(c12)c(F)nnc2F,LQUBUWTVJRLUIL-UHFFFAOYSA-N,-3.011,163.44799,-16.49347,324.82106,4.50973,-615.73325,-0.20631,-0.11685,-615.74656,-0.2339,-0.11788,648.919283942,-567.74324,-0.18916,-0.09588
2733,2828,Fc1c(F)ccc(c12)cnnc2,LSKNMIMVMRKZCY-UHFFFAOYSA-N,-1.785,156.68016,-26.58191,315.15188,4.43038,-492.58837,-0.19227,-0.10297,-492.61431,-0.22799,-0.10873,546.764373773,-718.0502,-0.19092,-0.09053
2734,2829,c1cc(O)cc(c12)cnnc2,LWCGXQKEMUSFSB-UHFFFAOYSA-N,-2.061,171.07704,-35.32998,337.38698,4.61286,-718.08654,-0.1998,-0.08551,-718.1221,-0.21012,-0.09449,873.749584281,-2287.65052,-0.24392,-0.17387
2735,2830,Oc1cc(O)cc(c12)c(O)nnc2O,LZSLXAKNOKUBPE-UHFFFAOYSA-N,-1.408,161.75886,-33.16377,322.53219,4.49095,-567.74638,-0.18881,-0.09584,-567.77943,-0.22685,-0.10288,645.58579988,-615.73959,-0.20675,-0.11726
2736,2831,c1c(O)c(O)cc(c12)cnnc2,MGJYLEIAXJSMOS-UHFFFAOYSA-N,-2.067,175.74591,-26.90138,344.4545,4.67086,-605.81799,-0.20273,-0.12519,-605.84095,-0.23172,-0.13372,725.484248368,-814.04693,-0.23392,-0.1251
2737,2832,c1cccc(c12)cnnc2C(=O)O,MLGFHJHBQIXXDW-UHFFFAOYSA-N,-2.219,174.05137,-25.06678,340.05251,4.63473,-605.82166,-0.19849,-0.13041,-605.84382,-0.23167,-0.13243,723.482334201,-718.07128,-0.19106,-0.08604
2738,2833,OC(=O)c1cccc(c12)cnnc2,MRCVKQSGAPVWAB-UHFFFAOYSA-N,-2.154,168.20577,-34.76781,331.25768,4.56255,-528.04193,-0.1788,-0.07376,-528.07439,-0.18927,-0.08684,654.139941894,-913.1937,-0.23845,-0.12903
2739,2834,Nc1cccc(c12)c(N)nnc2,MVHMPSPTNNRXEX-UHFFFAOYSA-N,-2.336,241.92516,-52.98207,440.61147,5.46,-1170.97242,-0.21451,-0.15539,-1171.01987,-0.24229,-0.15939,1800.391430041,-615.73322,-0.20651,-0.11686
2740,2835,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)nnc2,MZIWFEGISATZAC-UHFFFAOYSA-N,-1.602,243.872,-54.91955,445.92055,5.50357,-1170.97054,-0.21959,-0.15138,-1171.01981,-0.24329,-0.15847,1792.095813364,-492.58838,-0.19249,-0.10298
2741,2836,OC(=O)c1c(C(=O)O)ccc(c12)c(C(=O)O)nnc2C(=O)O,NGAUVVXKLIYUTA-UHFFFAOYSA-N,-1.43,229.94422,-26.34277,423.06522,5.316,-1664.26131,-0.2286,-0.15164,-1664.28497,-0.24039,-0.1398,1706.687659658,-718.08466,-0.2,-0.08565
2742,2837,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cnnc2,NGJRRGIHPPJLRT-UHFFFAOYSA-N,-0.714,169.2928,-15.98247,333.98062,4.5849,-714.89587,-0.21976,-0.12126,-714.9085,-0.24296,-0.11973,754.960916601,-567.74637,-0.18906,-0.09584
2743,2838,Fc1cc(F)cc(c12)cnnc2F,NHOQKTLIUBTYJN-UHFFFAOYSA-N,-1.791,164.37858,-17.69483,327.09207,4.52837,-615.73556,-0.2053,-0.11685,-615.75005,-0.23241,-0.11621,641.842362635,-605.81802,-0.20278,-0.12521
2744,2839,c1c(F)c(F)cc(c12)cnnc2,NJIMANFFBIFOAQ-UHFFFAOYSA-N,-1.716,286.02748,-75.74289,506.11407,5.99756,-1547.72231,-0.23161,-0.16559,-1547.7934,-0.25244,-0.17108,2766.502263246,-605.82169,-0.19859,-0.13042
2745,2840,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)nnc2C(=O)O,NSDSDOCUCCKFAP-UHFFFAOYSA-N,-1.423,160.05583,-22.67855,319.68903,4.46761,-567.76229,-0.2087,-0.09351,-567.78342,-0.21666,-0.10147,661.815034265,-528.04187,-0.17926,-0.07377
2746,2841,Oc1cccc(c12)cnnc2O,NYQISUFSMLBUFT-UHFFFAOYSA-N,-1.88,198.69386,-34.8625,378.45266,4.94987,-794.20577,-0.20503,-0.14057,-794.23561,-0.23442,-0.14511,1022.756083719,-1170.97248,-0.21453,-0.15535
2747,2842,OC(=O)c1cccc(c12)c(C(=O)O)nnc2,OAMIHPIZEUKCHH-UHFFFAOYSA-N,-1.925,171.86132,-39.39789,338.0036,4.61792,-718.07026,-0.19314,-0.08225,-718.11063,-0.21032,-0.09334,870.731829295,-1170.97062,-0.21958,-0.15135
2748,2843,Oc1c(O)c(O)cc(c12)c(O)nnc2,OBLZISZDDKQPJM-UHFFFAOYSA-N,-1.519,240.45119,-37.82767,442.94008,5.47911,-1664.24834,-0.22218,-0.15129,-1664.28585,-0.24043,-0.14401,1650.580221452,-1664.25937,-0.22834,-0.15183
2749,2844,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cnnc2,OBTUFWQFRUTHFA-UHFFFAOYSA-N,-0.853,318.13327,-43.75431,554.47895,6.39448,-2911.05,-0.26743,-0.18794,-2911.09355,-0.26555,-0.17469,3439.44694484,-714.89588,-0.22004,-0.12127
2750,2845,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,OEOUXTBISOPHCD-UHFFFAOYSA-N,-0.771,181.16938,-14.06287,351.88717,4.73186,-913.19498,-0.23816,-0.12908,-913.20471,-0.25246,-0.12289,988.211761905,-615.73562,-0.2055,-0.11684
2751,2846,Fc1c(F)c(F)cc(c12)c(F)nnc2F,OKGYWHXVLSTOGF-UHFFFAOYSA-N,-3.028,186.08354,-13.21572,358.06374,4.78255,-1012.33423,-0.24252,-0.13153,-1012.34286,-0.24989,-0.1254,1122.707083847,-1547.72317,-0.23163,-0.16556
2752,2847,Fc1c(F)c(F)c(F)c(c12)c(F)nnc2F,OMBGBWUXKDFGNH-UHFFFAOYSA-N,-3.137,197.98169,-36.79658,376.76957,4.93606,-794.20546,-0.20764,-0.13503,-794.23843,-0.23612,-0.13859,1041.309702443,-567.76228,-0.20896,-0.09354
2753,2848,OC(=O)c1c(C(=O)O)ccc(c12)cnnc2,OMWHLLKVZVBBMR-UHFFFAOYSA-N,-1.989,180.72739,-14.08238,350.25671,4.71847,-913.17959,-0.22884,-0.12865,-913.18922,-0.24761,-0.12491,993.056963821,-794.20796,-0.20562,-0.14041
2754,2849,Fc1c(F)c(F)c(F)c(c12)cnnc2F,OQXNVQVSMXCPMV-UHFFFAOYSA-N,-3.04,165.64851,-31.65378,328.44811,4.5395,-642.91946,-0.20577,-0.09255,-642.95094,-0.21499,-0.10173,760.241377456,-718.06846,-0.19322,-0.08228
2755,2850,Oc1cc(O)cc(c12)cnnc2O,OURGYGRLUMUEKQ-UHFFFAOYSA-N,-1.74,162.39394,-15.81292,322.57766,4.49132,-615.7413,-0.21445,-0.11362,-615.75438,-0.24051,-0.11482,657.835686901,-1664.24689,-0.22222,-0.1514
2756,2851,Fc1cccc(c12)cnnc2F,OXGKBAMNOHEILS-UHFFFAOYSA-N,-1.437,184.89,-38.13324,356.74597,4.77173,-638.64202,-0.15988,-0.06734,-638.68353,-0.16905,-0.0814,873.665031694,-2911.04729,-0.2675,-0.18812
2757,2852,Nc1cc(N)c(N)c(c12)c(N)nnc2,PFLGTKLWJQBTRB-UHFFFAOYSA-N,-2.912,176.52222,-32.06008,344.43672,4.67071,-583.34517,-0.17718,-0.07495,-583.37826,-0.18312,-0.08611,762.974805674,-913.19498,-0.23851,-0.12905
2758,2853,Nc1c(N)ccc(c12)cnnc2N,PLZSSMCPAIGABI-UHFFFAOYSA-N,-2.504,201.80044,-36.82781,385.75843,5.00983,-794.21012,-0.21079,-0.13962,-794.24161,-0.23557,-0.14445,1005.40748367,-1012.33547,-0.24286,-0.13139
2759,2854,c1cc(C(=O)O)cc(c12)cnnc2C(=O)O,PMLAYQVQRNCTQQ-UHFFFAOYSA-N,-2.419,178.24971,-44.50762,347.49905,4.69584,-583.3442,-0.16658,-0.06238,-583.38789,-0.1805,-0.07729,753.236192874,-794.2065,-0.2078,-0.13492
2760,2855,Nc1cc(N)cc(c12)c(N)nnc2,PVCJFWLXQILKJV-UHFFFAOYSA-N,-2.62,177.13108,-38.81442,344.95987,4.675,-583.3378,-0.17874,-0.07861,-583.37734,-0.18959,-0.09192,755.564155016,-913.17952,-0.22918,-0.12866
2761,2856,Nc1c(N)c(N)cc(c12)cnnc2,PZCXOKVXRNEQED-UHFFFAOYSA-N,-2.657,304.50695,-37.34705,522.18271,6.12943,-2911.04684,-0.25606,-0.1911,-2911.08317,-0.26043,-0.17963,3553.238214747,-642.91946,-0.20601,-0.09256
2762,2857,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)nnc2,QCANSIHKLHGNCE-UHFFFAOYSA-N,-0.746,197.19702,-33.33366,375.08319,4.92222,-794.2091,-0.19976,-0.15049,-794.23882,-0.23392,-0.15106,1023.43507204,-615.74129,-0.21467,-0.11363
2763,2858,OC(=O)c1ccc(C(=O)O)c(c12)cnnc2,QCSHYMIJFSUGIY-UHFFFAOYSA-N,-1.99,200.80088,-45.83664,379.82831,4.96116,-749.24938,-0.15595,-0.0553,-749.29663,-0.16874,-0.06997,1121.839722805,-638.64378,-0.15976,-0.06736
2764,2859,Nc1c(N)c(N)c(N)c(c12)c(N)nnc2N,QJRHGOFYCPJDFU-UHFFFAOYSA-N,-3.242,161.39992,-32.84904,321.68679,4.48401,-567.73712,-0.18845,-0.09263,-567.77123,-0.20301,-0.10527,653.409446562,-583.34521,-0.17713,-0.07499
2765,2860,Oc1ccc(O)c(c12)cnnc2,QKLMNBDWUOUEJY-UHFFFAOYSA-N,-1.925,169.3961,-15.01224,333.87215,4.58401,-714.89305,-0.22028,-0.122,-714.90446,-0.24378,-0.12046,753.803268202,-794.21167,-0.21082,-0.13952
2766,2861,Fc1c(F)ccc(c12)c(F)nnc2,QKSFIYMMLVDQJD-UHFFFAOYSA-N,-1.857,293.53373,-29.92952,495.75279,5.91253,-2911.02998,-0.23971,-0.1876,-2911.05714,-0.24841,-0.17834,3635.217381865,-583.34414,-0.16661,-0.0624
2767,2862,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cnnc2,QPCCISLSZAPZRD-UHFFFAOYSA-N,-0.685,166.65116,-38.52137,329.50706,4.54819,-642.89394,-0.1861,-0.0909,-642.93563,-0.19844,-0.10407,758.307075492,-583.3379,-0.179,-0.07867
2768,2863,Oc1cc(O)c(O)c(c12)cnnc2,QRKMFOSHIKOMCF-UHFFFAOYSA-N,-1.76,288.33157,-46.58012,512.84159,6.05277,-2287.64581,-0.25311,-0.16509,-2287.69229,-0.25864,-0.15706,2429.369929043,-2911.04339,-0.25597,-0.19123
2769,2864,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,RINBASOEXXTQKV-UHFFFAOYSA-N,-0.717,175.24787,-15.70974,342.58244,4.65549,-814.03621,-0.2237,-0.12441,-814.04815,-0.24451,-0.12086,870.257898233,-794.20959,-0.19993,-0.15039
2770,2865,Fc1c(F)c(F)cc(c12)cnnc2F,RLPKRHFBBUQNNG-UHFFFAOYSA-N,-2.651,165.18254,-28.88311,327.3889,4.5308,-642.92025,-0.20245,-0.09109,-642.94785,-0.20794,-0.09722,766.817263863,-749.24935,-0.15595,-0.05532
2771,2866,Oc1c(O)ccc(c12)cnnc2O,RLQAVATYZQGOGJ-UHFFFAOYSA-N,-1.756,175.65993,-47.86886,342.94946,4.65851,-793.23069,-0.19173,-0.08054,-793.28063,-0.20772,-0.08795,994.934066071,-567.73715,-0.18868,-0.09267
2772,2867,Oc1c(O)c(O)cc(c12)c(O)nnc2O,RMPUVNTZTSCXIJ-UHFFFAOYSA-N,-1.519,268.43327,-65.01213,481.84457,5.79839,-1359.34911,-0.22702,-0.15383,-1359.40672,-0.24788,-0.15941,2229.130914814,-714.89302,-0.22054,-0.12199
2773,2868,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)nnc2C(=O)O,RPNAPMKBWVTAPA-UHFFFAOYSA-N,-1.5,200.61721,-35.75364,383.62018,4.99228,-794.20237,-0.20928,-0.14183,-794.23303,-0.23482,-0.15002,1028.132520193,-2911.02609,-0.23939,-0.18785
2774,2869,c1cccc(c12)c(C(=O)O)nnc2C(=O)O,RTCWAGFNYYHENA-UHFFFAOYSA-N,-1.751,267.65475,-32.99294,488.85442,5.85592,-2287.65117,-0.23095,-0.17836,-2287.68242,-0.24506,-0.16752,2533.311941458,-642.89394,-0.18633,-0.09094
2775,2870,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cnnc2,RTSVCEJNHFHEAG-UHFFFAOYSA-N,-0.746,274.18759,-35.5335,485.972,5.83226,-2287.66044,-0.24837,-0.16731,-2287.69468,-0.25277,-0.15438,2500.22941208,-2287.64443,-0.253,-0.16516
2776,2871,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cnnc2S(=O)(=O)O,RXQQYZCJOPXRAF-UHFFFAOYSA-N,-0.697,175.15579,-37.16376,342.21244,4.65246,-793.23016,-0.19031,-0.08079,-793.2688,-0.19751,-0.09325,1000.42833647,-814.03621,-0.22405,-0.12441
2777,2872,Oc1c(O)c(O)c(O)c(c12)cnnc2O,SAMYBILFDDCJHJ-UHFFFAOYSA-N,-1.545,340.66276,-42.849,572.27476,6.54053,-3534.43697,-0.27268,-0.2012,-3534.47866,-0.27088,-0.18862,4651.636923291,-642.92022,-0.20244,-0.09109
2778,2873,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,SDSOILQYGAFRQZ-UHFFFAOYSA-N,-0.923,170.24527,-33.86328,334.82925,4.59186,-718.07747,-0.20347,-0.0858,-718.11103,-0.20999,-0.09495,877.535830597,-793.23068,-0.19209,-0.08048
2779,2874,Oc1c(O)c(O)cc(c12)cnnc2O,SIOMFVSNFAMTNR-UHFFFAOYSA-N,-1.52,178.77168,-45.21601,346.36263,4.68652,-868.39124,-0.18874,-0.07628,-868.43883,-0.19756,-0.08672,1130.960408447,-1359.3514,-0.22729,-0.15374
2780,2875,Oc1c(O)c(O)c(O)c(c12)c(O)nnc2O,SITOTOKHWBSHCE-UHFFFAOYSA-N,-1.578,245.34529,-55.93189,449.29566,5.53127,-1170.97608,-0.21707,-0.15089,-1171.02561,-0.24145,-0.15577,1779.067110323,-794.20453,-0.20959,-0.14167
2781,2876,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)nnc2,SJONZFSRISQQOC-UHFFFAOYSA-N,-1.641,168.85766,-15.98724,332.88005,4.57587,-714.88903,-0.21935,-0.11962,-714.90193,-0.24276,-0.11767,760.964983115,-2287.64928,-0.23084,-0.17848
2782,2877,Fc1c(F)ccc(c12)cnnc2F,SJTZJAIJYHEMQZ-UHFFFAOYSA-N,-1.959,168.37375,-14.47897,331.56044,4.56504,-714.90052,-0.22886,-0.11808,-714.91177,-0.24484,-0.11633,763.637289245,-2287.65937,-0.24845,-0.16736
2783,2878,Fc1cccc(c12)c(F)nnc2F,SJVNSILZDZTXGR-UHFFFAOYSA-N,-1.909,168.20722,-31.79289,331.48085,4.56439,-528.03465,-0.18501,-0.08793,-528.06632,-0.18891,-0.09935,651.354856486,-793.23012,-0.1903,-0.08081
2784,2879,Nc1c(N)ccc(c12)cnnc2,SMAMHLIBSRBLKW-UHFFFAOYSA-N,-2.433,243.32289,-55.22379,445.26743,5.49821,-1170.97517,-0.21803,-0.15135,-1171.02498,-0.24393,-0.1566,1791.933726204,-3534.43245,-0.2729,-0.20144
2785,2880,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)cnnc2C(=O)O,SMDLNWVCLXSZRG-UHFFFAOYSA-N,-1.5,271.37259,-34.06784,486.54834,5.83699,-2287.64673,-0.2566,-0.1743,-2287.67932,-0.25931,-0.16362,2534.988445254,-718.07652,-0.20373,-0.08584
2786,2881,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,SNGNBQPIRLLSBQ-UHFFFAOYSA-N,-0.642,162.8825,-15.05707,323.71387,4.50064,-615.74411,-0.2147,-0.11491,-615.75587,-0.24126,-0.11618,652.041931868,-868.39121,-0.1888,-0.07632
2787,2882,Fc1cccc(c12)c(F)nnc2,SNZMSGUFABOCOJ-UHFFFAOYSA-N,-1.36,243.85299,-56.38713,444.42391,5.49128,-1170.96458,-0.22176,-0.14407,-1171.0152,-0.24452,-0.14665,1813.091312591,-1170.97612,-0.21709,-0.15087
2788,2883,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)cnnc2C(=O)O,SOUNLMUCIKNXJB-UHFFFAOYSA-N,-1.617,201.73861,-37.12959,386.04392,5.01217,-794.20988,-0.2112,-0.13886,-794.24183,-0.23613,-0.14376,1016.100020212,-714.88901,-0.21961,-0.11961
2789,2884,c1cc(C(=O)O)cc(c12)c(C(=O)O)nnc2,SRYQVTJAOMRNCP-UHFFFAOYSA-N,-2.374,221.14045,-45.77228,414.17159,5.24301,-982.58594,-0.21446,-0.14433,-982.62677,-0.23954,-0.15224,1399.720145315,-714.90052,-0.22906,-0.11807
2790,2885,OC(=O)c1cccc(c12)c(C(=O)O)nnc2C(=O)O,SVXZBUJBJIDGIB-UHFFFAOYSA-N,-1.458,174.74383,-14.75629,341.50952,4.64669,-814.03896,-0.22475,-0.12608,-814.04987,-0.24327,-0.12382,870.702567307,-528.0347,-0.18523,-0.088
2791,2886,Fc1cc(F)c(F)c(c12)cnnc2F,SXFYKDVOZBTJCY-UHFFFAOYSA-N,-2.727,170.07761,-36.3909,336.04707,4.60186,-528.04262,-0.17313,-0.07815,-528.07825,-0.18993,-0.08727,647.566848961,-1170.97525,-0.21801,-0.15133
2792,2887,c1cc(N)cc(c12)c(N)nnc2,SZQARQDCCLGBFO-UHFFFAOYSA-N,-2.43,193.24083,-43.13098,368.75614,4.8703,-693.94257,-0.1715,-0.06845,-693.9857,-0.18004,-0.08323,993.635681928,-2287.64566,-0.25663,-0.17432
2793,2888,Nc1c(N)c(N)c(N)c(c12)cnnc2N,TUSCIHXKBPYANY-UHFFFAOYSA-N,-3.169,163.0184,-14.3594,324.06807,4.50355,-615.75009,-0.22345,-0.11532,-615.76129,-0.24813,-0.11411,654.400078774,-615.74416,-0.21491,-0.11492
2794,2889,c1cccc(c12)c(F)nnc2F,UCIZVQUARONJGJ-UHFFFAOYSA-N,-1.458,196.1252,-26.34044,375.42224,4.925,-1040.83801,-0.22045,-0.12918,-1040.86263,-0.24086,-0.1293,1002.350201433,-1170.96462,-0.22181,-0.14406
2795,2890,c1cccc(c12)cnnc2S(=O)(=O)O,UDGFHBAAXPEYQZ-UHFFFAOYSA-N,-1.512,185.17514,-39.91448,357.19232,4.77539,-638.64408,-0.16741,-0.07088,-638.68458,-0.17619,-0.08721,872.396024635,-794.21097,-0.21123,-0.13881
2796,2891,Nc1cc(N)c(N)c(c12)cnnc2N,UEHHCNFJWVTIBW-UHFFFAOYSA-N,-2.929,339.90406,-33.76931,566.26733,6.49123,-3534.44939,-0.28126,-0.20745,-3534.48147,-0.2774,-0.19372,4668.988827932,-982.58746,-0.21447,-0.14429
2797,2892,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)nnc2S(=O)(=O)O,UJYZKMBZIAIGLP-UHFFFAOYSA-N,-0.939,226.43632,-24.89134,415.40207,5.25311,-1664.24872,-0.23922,-0.1575,-1664.2722,-0.24841,-0.14806,1755.216006652,-814.03892,-0.22506,-0.1261
2798,2893,O=S(=O)(O)c1cccc(c12)cnnc2S(=O)(=O)O,UNSSEARGMMJWDP-UHFFFAOYSA-N,-1.002,166.54027,-36.53301,329.32651,4.5467,-642.90041,-0.18601,-0.08967,-642.93832,-0.2116,-0.10071,757.928563371,-528.04255,-0.1735,-0.07814
2799,2894,Oc1c(O)c(O)cc(c12)cnnc2,UPXJLXYGNCRLAQ-UHFFFAOYSA-N,-1.747,176.01894,-32.92811,343.1666,4.66029,-583.34219,-0.17026,-0.07295,-583.37649,-0.17648,-0.08881,763.307213534,-693.94263,-0.17149,-0.06849
2800,2895,Nc1ccc(N)c(c12)cnnc2N,UVVVREDYDLRUBV-UHFFFAOYSA-N,-2.51,168.27392,-15.03473,330.87548,4.55942,-714.89238,-0.22017,-0.11883,-714.90416,-0.23907,-0.11911,761.584775622,-615.75009,-0.22356,-0.11533
2801,2896,Fc1ccc(F)c(c12)cnnc2F,VBUPZHMDHZLNBM-UHFFFAOYSA-N,-1.861,200.07129,-34.83479,381.56659,4.97543,-794.21357,-0.20584,-0.14364,-794.24392,-0.23534,-0.1452,1014.305998497,-1040.83807,-0.22042,-0.12914
2802,2897,OC(=O)c1cc(C(=O)O)cc(c12)cnnc2,VFBWKRPXBSPEBQ-UHFFFAOYSA-N,-2.23,196.47289,-36.79579,375.43158,4.92508,-794.20153,-0.20837,-0.13111,-794.23503,-0.23672,-0.13683,1061.071963307,-638.64532,-0.16733,-0.0709
2803,2898,OC(=O)c1cccc(c12)cnnc2C(=O)O,VJWQMEJIVXUMFM-UHFFFAOYSA-N,-1.698,273.35804,-35.28602,490.05404,5.86576,-2287.65291,-0.25081,-0.17342,-2287.68758,-0.25364,-0.16001,2513.687385218,-3534.44521,-0.2814,-0.20761
2804,2899,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cnnc2S(=O)(=O)O,VLUSVHPKAYQMCA-UHFFFAOYSA-N,-0.757,170.432,-43.02771,335.53273,4.59764,-718.07242,-0.19327,-0.08727,-718.11685,-0.20731,-0.09449,878.336467849,-1664.24762,-0.23904,-0.15752
2805,2900,Oc1c(O)ccc(c12)c(O)nnc2O,VMLNHOHNDBXQTC-UHFFFAOYSA-N,-1.408,162.08289,-29.80093,324.15399,4.50426,-567.75781,-0.19867,-0.09587,-567.78704,-0.22158,-0.10115,648.562383776,-642.90038,-0.18624,-0.08969
2806,2901,c1cc(O)cc(c12)c(O)nnc2,VTCJYAOTQOERTI-UHFFFAOYSA-N,-2.02,169.84487,-16.44544,334.88637,4.59233,-714.88059,-0.21072,-0.12112,-714.8931,-0.23576,-0.12019,752.8723681,-583.34227,-0.17022,-0.07302
2807,2902,Fc1c(F)c(F)cc(c12)cnnc2,VUUVYHPYSQBUMA-UHFFFAOYSA-N,-1.985,179.24314,-43.13653,350.16112,4.71769,-583.34659,-0.15287,-0.07103,-583.38958,-0.17541,-0.08254,752.320874576,-714.89241,-0.22045,-0.11886
2808,2903,c1cc(N)cc(c12)c(N)nnc2N,VVERRDJTGISTOV-UHFFFAOYSA-N,-2.627,169.92484,-14.92835,335.5024,4.59739,-714.90526,-0.22882,-0.12284,-714.91659,-0.25079,-0.11851,750.971710628,-794.21486,-0.20604,-0.14354
2809,2904,c1cc(F)cc(c12)c(F)nnc2F,VYURAWWFWCJZIN-UHFFFAOYSA-N,-1.861,285.47629,-45.79816,508.66926,6.01853,-2287.64707,-0.24247,-0.16586,-2287.69317,-0.25264,-0.15739,2448.464816563,-794.20244,-0.20831,-0.13106
2810,2905,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2,VZVXXHANLOLWBN-UHFFFAOYSA-N,-0.768,300.94638,-30.33192,520.73758,6.11757,-2911.05511,-0.26091,-0.19526,-2911.08341,-0.2602,-0.17937,3516.044629212,-2287.6509,-0.25061,-0.17352
2811,2906,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cnnc2S(=O)(=O)O,WTRQRILVDRJZSS-UHFFFAOYSA-N,-0.815,160.00762,-25.35793,319.94716,4.46973,-472.74179,-0.18372,-0.0904,-472.76533,-0.21023,-0.09674,555.205117941,-718.07075,-0.19349,-0.08731
2812,2907,c1cccc(c12)cnnc2N,WTYSCLHDMXBMKM-UHFFFAOYSA-N,-1.847,172.58611,-39.29051,340.56755,4.63896,-718.08357,-0.20011,-0.08445,-718.12281,-0.21579,-0.09163,865.483391797,-567.75782,-0.19889,-0.09587
2813,2908,c1c(O)c(O)cc(c12)c(O)nnc2O,XCRCJRWNXXBWGC-UHFFFAOYSA-N,-1.298,193.45355,-26.88674,369.07381,4.8729,-1040.84056,-0.2086,-0.13186,-1040.86662,-0.23527,-0.12962,1001.567006511,-714.8806,-0.21088,-0.12112
2814,2909,O=S(=O)(O)c1cccc(c12)cnnc2,XFXKCEKUONNZJT-UHFFFAOYSA-N,-1.723,197.9668,-28.26272,379.02343,4.95456,-1040.84407,-0.21277,-0.13016,-1040.87093,-0.23457,-0.12669,970.573140468,-583.34649,-0.15303,-0.07095
2815,2910,c1cc(S(=O)(=O)O)cc(c12)cnnc2,XLDLLYXOEXAESE-UHFFFAOYSA-N,-2.113,177.14959,-38.45073,344.9449,4.67488,-583.33392,-0.17507,-0.08226,-583.37207,-0.18122,-0.09622,756.395999938,-714.9053,-0.22906,-0.12282
2816,2911,Nc1cc(N)c(N)c(c12)cnnc2,XMAKKLBTYVSBAU-UHFFFAOYSA-N,-2.562,157.98005,-17.54851,317.18797,4.44709,-516.58799,-0.20097,-0.11246,-516.60271,-0.23097,-0.11417,545.034935034,-2287.64601,-0.24234,-0.16591
2817,2912,c1cc(F)cc(c12)cnnc2,XQFXPSUINBSCSB-UHFFFAOYSA-N,-1.621,304.81603,-37.61349,524.5881,6.14917,-2911.0414,-0.25313,-0.18825,-2911.07759,-0.25669,-0.17503,3510.865080395,-2911.05176,-0.26088,-0.19537
2818,2913,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)nnc2,XYZGOFWWFXYRQP-UHFFFAOYSA-N,-0.799,225.33626,-24.75822,413.09448,5.23417,-1664.25092,-0.22405,-0.16018,-1664.27363,-0.24022,-0.15073,1733.315634267,-472.74069,-0.18382,-0.09049
2819,2914,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cnnc2,YANRNQQIYDTJDQ-UHFFFAOYSA-N,-0.85,216.99381,-45.60775,402.66326,5.14856,-982.57837,-0.2241,-0.15464,-982.6196,-0.24214,-0.15194,1424.509190506,-718.08157,-0.20027,-0.08453
2820,2915,OC(=O)c1c(C(=O)O)ccc(c12)cnnc2C(=O)O,YEZMMEGSBSVFIR-UHFFFAOYSA-N,-1.482,220.99818,-43.69827,411.09733,5.21778,-982.59442,-0.20862,-0.15001,-982.6332,-0.23859,-0.15317,1385.657640906,-1040.84067,-0.20868,-0.13181
2821,2916,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)cnnc2,YMCAITJCOUKIIQ-UHFFFAOYSA-N,-1.427,175.22259,-14.45176,343.2319,4.66082,-814.05385,-0.23402,-0.12585,-814.06445,-0.24906,-0.12141,867.562799677,-1040.84413,-0.21279,-0.13015
2822,2917,Fc1cc(F)cc(c12)c(F)nnc2F,YMICFEIMKCCAIQ-UHFFFAOYSA-N,-2.705,224.68851,-44.47944,419.26934,5.28485,-982.59933,-0.21205,-0.15134,-982.63754,-0.23838,-0.15499,1357.380306415,-583.33396,-0.17503,-0.08235
2823,2918,OC(=O)c1cc(C(=O)O)cc(c12)c(C(=O)O)nnc2,YQWRKZHURQDDOG-UHFFFAOYSA-N,-1.501,163.96428,-16.2106,326.60764,4.52439,-615.74791,-0.2148,-0.11789,-615.76098,-0.24062,-0.11676,644.157852486,-516.58799,-0.2011,-0.11247
2824,2919,c1cc(F)cc(c12)cnnc2F,YTGPEWVUDQMVQB-UHFFFAOYSA-N,-1.632,177.05168,-26.89363,347.18113,4.69323,-605.82653,-0.20487,-0.12767,-605.84956,-0.23309,-0.13034,707.7526615,-2911.03868,-0.25316,-0.18843
2825,2920,c1cc(C(=O)O)cc(c12)cnnc2,YYDVLCPZNBCTMT-UHFFFAOYSA-N,-2.107,165.52228,-26.16085,328.39765,4.53908,-642.93065,-0.20365,-0.08621,-642.95562,-0.21237,-0.09463,768.635727836,-1664.25,-0.22387,-0.16016
2826,2921,Oc1cccc(c12)c(O)nnc2O,ZBUBTIDFWFQVLJ-UHFFFAOYSA-N,-1.711,176.62473,-30.34527,345.1533,4.67659,-583.3513,-0.17562,-0.07033,-583.38276,-0.18809,-0.08335,765.08471636,-982.57957,-0.22402,-0.1546
2827,2922,Nc1cccc(c12)c(N)nnc2N,ZCKDCEPSMFWAFQ-UHFFFAOYSA-N,-2.452,162.07665,-29.86253,324.10917,4.50389,-567.75816,-0.19888,-0.09682,-567.78704,-0.22588,-0.10385,647.35374774,-982.59496,-0.20867,-0.1499
2828,2923,c1cc(O)cc(c12)cnnc2O,ZEUPYYPVUWLWBX-UHFFFAOYSA-N,-2.046,178.85742,-41.52255,349.71358,4.71402,-583.34536,-0.16977,-0.07177,-583.38779,-0.19335,-0.08235,750.188743339,-814.05386,-0.23421,-0.12584
2829,2924,c1c(N)c(N)cc(c12)cnnc2N,ZGUBCVLMKCGVDZ-UHFFFAOYSA-N,-2.676,241.565,-55.05854,441.65538,5.46856,-1170.9708,-0.21153,-0.14972,-1171.02128,-0.24064,-0.15411,1818.947184209,-982.60147,-0.21239,-0.1512
2830,2925,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cnnc2,ZRLNTCPMNBJFPM-UHFFFAOYSA-N,-1.602,247.7957,-55.35402,454.99862,5.57807,-1170.97723,-0.22727,-0.16308,-1171.02615,-0.24479,-0.16335,1743.86949385,-615.74793,-0.21504,-0.11788
2831,2926,OC(=O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)nnc2C(=O)O,ZSFRBYFYCUDUPB-UHFFFAOYSA-N,-1.509,226.78856,-46.17777,425.06033,5.33237,-982.59584,-0.21733,-0.15039,-982.63573,-0.24006,-0.15635,1352.080223506,-605.82656,-0.20494,-0.12768
2832,2927,c1cc(C(=O)O)cc(c12)c(C(=O)O)nnc2C(=O)O,ZWGUXTHTBNVXSA-UHFFFAOYSA-N,-1.529,167.13501,-36.05486,331.50641,4.56459,-642.916,-0.19587,-0.08961,-642.95144,-0.22454,-0.09682,752.601897464,-642.93064,-0.20373,-0.08624
2833,2928,c1c(O)c(O)cc(c12)cnnc2O,ZYKHIZXZAPSJAP-UHFFFAOYSA-N,-1.794,157.41525,-11.39962,316.50972,4.44152,-418.58184,-0.15623,-0.09283,-418.59461,-0.16116,-0.09859,484.073995514,-583.35131,-0.17571,-0.07032
2834,2929,c1cccc(c1=2)=CNNC2,SEIZZTOCUDUQNV-UHFFFAOYSA-N,-1.569,174.60683,-25.35345,342.37983,4.65383,-529.17986,-0.1344,-0.08043,-529.20809,-0.14468,-0.08975,679.853391642,-567.75818,-0.19909,-0.09681
2835,2930,Nc1ccc(N)c(c1=2)=CNNC2,AECOCGUHVLPJHU-UHFFFAOYSA-N,-2.424,185.98525,-32.89525,361.67032,4.81214,-584.48833,-0.11144,-0.05877,-584.52364,-0.12456,-0.0711,779.936346994,-583.34541,-0.17014,-0.07176
2836,2931,c1cc(N)cc(c1=2)=C(N)NNC2N,ALODVGJDJFAOST-UHFFFAOYSA-N,-2.644,177.0382,-25.75299,346.42103,4.687,-529.13352,-0.09398,-0.08936,-529.16306,-0.0995,-0.0937,679.008302981,-1170.97087,-0.21145,-0.14972
2837,2932,c1cccc(c1=2)=C(N)NNC2N,ANHWLILOOUJGLH-UHFFFAOYSA-N,-2.199,187.3978,-14.01081,361.5292,4.81099,-914.34211,-0.17863,-0.11326,-914.35819,-0.17299,-0.10781,1023.902667144,-1170.97734,-0.22711,-0.16305
2838,2933,Fc1cc(F)c(F)c(c1=2)=C(F)NNC2F,AOXRCLUWJICWJR-UHFFFAOYSA-N,-2.42,176.22139,-24.5257,345.74155,4.68142,-529.18247,-0.13735,-0.07396,-529.21027,-0.14806,-0.08489,670.194223238,-982.59636,-0.21728,-0.15038
2839,2934,c1c(N)c(N)cc(c1=2)=CNNC2,AULLLOXGTQJNJV-UHFFFAOYSA-N,-2.445,177.07853,-12.7399,347.50999,4.69593,-716.04362,-0.17125,-0.10574,-716.05797,-0.16759,-0.10376,774.470879555,-642.91601,-0.19608,-0.08959
2840,2935,c1c(F)c(F)cc(c1=2)=C(F)NNC2,AVZJUYAQBPMEIQ-UHFFFAOYSA-N,-1.854,183.27865,-30.86611,355.48464,4.76138,-584.48831,-0.12903,-0.06506,-584.52337,-0.14125,-0.07437,785.77707928,-418.5818,-0.15623,-0.09287
2841,2936,c1cc(N)c(N)c(c1=2)=CNNC2N,AWFQGCLVCRJAAG-UHFFFAOYSA-N,-2.721,187.55455,-12.2962,361.72892,4.81262,-914.33257,-0.17968,-0.11546,-914.34652,-0.17311,-0.10974,1022.307609346,-529.17984,-0.13444,-0.08044
2842,2937,Fc1c(F)c(F)c(F)c(c1=2)=CNNC2F,AYQVPCVHBKELJK-UHFFFAOYSA-N,-2.392,173.72527,-35.95581,341.47654,4.64642,-644.01261,-0.0832,-0.06253,-644.051,-0.09261,-0.07535,781.552041285,-584.48838,-0.11152,-0.05877
2843,2938,C=1NNC=c(c12)c(O)c(O)c(c2)O,BCWXBQNHYHDUBV-UHFFFAOYSA-N,-2.143,208.43017,-37.29792,392.54453,5.06552,-750.37621,-0.10743,-0.05237,-750.41707,-0.11975,-0.06447,1150.371597209,-529.13347,-0.09391,-0.08931
2844,2939,Nc1c(N)c(N)c(N)c(c1=2)=C(N)NNC2N,BENGZRCVLHYPJC-UHFFFAOYSA-N,-2.828,169.08382,-12.49364,334.02037,4.58523,-616.89038,-0.16558,-0.10031,-616.90468,-0.16591,-0.10176,684.123933063,-914.3436,-0.17854,-0.1131
2845,2940,Fc1cccc(c1=2)=CNNC2F,BJDTZSUCHGPUQN-UHFFFAOYSA-N,-1.605,249.43897,-58.16598,456.15022,5.58752,-1172.14525,-0.2021,-0.14656,-1172.20736,-0.19873,-0.1409,1820.242017553,-529.18254,-0.13741,-0.07401
2846,2941,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2C(=O)O,BNFDSCANSKHISX-UHFFFAOYSA-N,-1.311,169.65312,-36.73555,336.90836,4.60893,-568.84904,-0.08373,-0.06422,-568.89037,-0.09176,-0.07639,667.11881739,-716.04351,-0.17128,-0.10576
2847,2942,C=1NNC=c(c12)cc(O)c(c2)O,BPDIITFTXVUHCZ-UHFFFAOYSA-N,-2.104,312.80528,-43.21365,530.78999,6.20007,-2912.22858,-0.23147,-0.17924,-2912.27998,-0.21104,-0.16263,3595.379883656,-584.48835,-0.12916,-0.06503
2848,2943,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2,BPKHSQZTTPOBTO-UHFFFAOYSA-N,-0.617,182.27775,-28.30985,356.15254,4.76686,-606.98277,-0.17393,-0.11311,-607.01632,-0.17883,-0.11409,755.227076396,-914.33342,-0.17964,-0.11539
2849,2944,c1cccc(c1=2)=C(C(=O)O)NNC2,CGUJFMXGPDDCFV-UHFFFAOYSA-N,-2.245,228.92488,-51.06558,426.23203,5.34199,-983.76571,-0.19971,-0.14357,-983.82242,-0.19492,-0.13578,1399.233000881,-644.01259,-0.08317,-0.0625
2850,2945,O=C(O)c(c1)c(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2,CLPLYWRLPPOVLS-UHFFFAOYSA-N,-1.745,205.01714,-36.85799,389.83931,5.04332,-795.37962,-0.18255,-0.12644,-795.41974,-0.1863,-0.12798,1058.866929917,-750.37279,-0.10743,-0.05243
2851,2946,O=C(O)c1cccc(c1=2)=C(C(=O)O)NNC2,CPGMMELJVFBCLI-UHFFFAOYSA-N,-1.895,379.67976,-41.38891,591.15958,6.69551,-4159.00818,-0.24546,-0.20606,-4159.05368,-0.23019,-0.19322,6070.84178634,-616.89028,-0.16562,-0.1003
2852,2947,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,CUDWRNACHFYWDC-UHFFFAOYSA-N,-0.504,347.52685,-37.86794,568.46796,6.50929,-3535.64084,-0.25127,-0.19992,-3535.68483,-0.22801,-0.18114,4714.188733093,-1172.14622,-0.20221,-0.14632
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2854,2949,c1cc(F)c(F)c(c1=2)=C(F)NNC2F,CWEVRMQFILMUME-UHFFFAOYSA-N,-2.157,266.66317,-32.5428,486.29632,5.83492,-2288.8179,-0.20794,-0.15631,-2288.85595,-0.19001,-0.14249,2644.193528868,-2912.2277,-0.23142,-0.17924
2855,2950,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2,DAOQHDDYYUFYAJ-UHFFFAOYSA-N,-0.844,236.31934,-25.12354,432.76297,5.39559,-1665.42671,-0.19765,-0.14109,-1665.4558,-0.18056,-0.12724,1742.755770214,-606.98281,-0.17411,-0.1129
2856,2951,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2S(=O)(=O)O,DKHZBJAHQOQZKZ-UHFFFAOYSA-N,-0.634,192.31262,-31.71255,369.31851,4.87491,-639.78295,-0.12101,-0.06066,-639.81829,-0.13321,-0.07208,899.741321409,-983.76575,-0.19984,-0.14328
2857,2952,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=CNNC2,DOSQECDDJVBCRU-UHFFFAOYSA-N,-0.982,226.70417,-44.16963,421.02201,5.29923,-983.76137,-0.18026,-0.1281,-983.8077,-0.18117,-0.1306,1422.426038523,-795.37966,-0.18275,-0.12622
2858,2953,c1c(N)c(N)c(N)c(c1=2)=C(N)NNC2,DXLPRXBZCZFISQ-UHFFFAOYSA-N,-2.901,299.63936,-71.64036,502.00858,5.96387,-1548.91373,-0.19203,-0.15812,-1548.98672,-0.18932,-0.15287,2820.559704915,-4159.00753,-0.24549,-0.20612
2859,2954,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2,FCVSTPLPZOHWJH-UHFFFAOYSA-N,-1.644,169.27003,-37.7792,335.68659,4.5989,-568.84862,-0.08774,-0.06483,-568.89178,-0.09568,-0.07758,670.876434072,-3535.63927,-0.25121,-0.19993
2860,2955,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2C(=O)O,FGUSGTRUKGPKJD-UHFFFAOYSA-N,-1.194,275.12743,-36.79794,495.6112,5.91137,-2288.82702,-0.20827,-0.15756,-2288.8691,-0.19285,-0.1448,2582.723137482,-815.19218,-0.1738,-0.10891
2861,2956,C=1NNC(O)=c(c12)cc(O)cc2,FIJOQVCAUXAFOW-UHFFFAOYSA-N,-2.197,180.57734,-55.43238,352.91433,4.74029,-719.14484,-0.0828,-0.05379,-719.20831,-0.09213,-0.06819,888.071568827,-2288.81706,-0.20792,-0.15636
2862,2957,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2,FMSKSHZHZXSQLZ-UHFFFAOYSA-N,-0.897,228.27691,-51.93453,414.29466,5.24402,-983.746,-0.17069,-0.14291,-983.80402,-0.16851,-0.13753,1455.994393804,-2912.2324,-0.23257,-0.16797
2863,2958,OC=1NNC(O)=c(c12)cc(O)c(c2)O,FNXSPQHSRSHPBI-UHFFFAOYSA-N,-1.469,188.43353,-13.11232,363.97734,4.83108,-914.34214,-0.17928,-0.11283,-914.35709,-0.17237,-0.10743,1016.764664415,-1665.42582,-0.19774,-0.14117
2864,2959,c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2,FRZIZMMLIRLZKE-UHFFFAOYSA-N,-1.57,168.42817,-33.63089,333.41442,4.58025,-568.85909,-0.09072,-0.06846,-568.89637,-0.10002,-0.08166,677.269525639,-639.78108,-0.12113,-0.06071
2865,2960,c1c(F)c(F)c(F)c(c1=2)=C(F)NNC2F,FXIVBEXVNWMITM-UHFFFAOYSA-N,-2.377,248.65633,-58.94506,453.14281,5.56284,-1172.15048,-0.17035,-0.14548,-1172.21238,-0.16845,-0.13776,1856.536103242,-983.76143,-0.18021,-0.12794
2866,2961,C=1NNC=c(c12)c(O)ccc2O,FXXFRVHKMJAXOF-UHFFFAOYSA-N,-2.14,164.31201,-12.92785,328.07284,4.53642,-517.7383,-0.16041,-0.09516,-517.75323,-0.16222,-0.09662,570.206679053,-1548.9166,-0.19182,-0.15781
2867,2962,O=C(O)c1ccc(C(=O)O)c(c1=2)=C(C(=O)O)NNC2C(=O)O,GCNAEUZUINJMSY-UHFFFAOYSA-N,-1.458,174.14541,-33.11245,344.0586,4.66761,-644.05166,-0.1373,-0.07899,-644.08843,-0.14525,-0.08688,781.214396975,-568.84864,-0.08771,-0.06479
2868,2963,c1cc(F)cc(c1=2)=CNNC2,GDVAMJTWVYOXGM-UHFFFAOYSA-N,-1.373,175.01094,-12.71278,342.53186,4.65508,-716.04465,-0.17034,-0.10645,-716.05918,-0.16869,-0.1054,789.13341766,-2288.82604,-0.20839,-0.15753
2869,2964,OC=1NNC(O)=c(c12)cc(O)cc2,GEPSLKFRCQBZDN-UHFFFAOYSA-N,-1.825,203.29377,-28.80999,385.29333,5.00601,-795.37076,-0.17,-0.13141,-795.40024,-0.17291,-0.1376,1055.537785285,-719.14484,-0.08277,-0.05381
2870,2965,Fc1ccc(F)c(c1=2)=C(F)NNC2,GNAIUKCRZIPUKH-UHFFFAOYSA-N,-1.991,247.75808,-53.32634,450.69884,5.54278,-1172.1462,-0.19025,-0.15904,-1172.2013,-0.18817,-0.15435,1841.98761415,-983.74606,-0.17057,-0.14261
2871,2966,O=C(O)c1ccc(C(=O)O)c(c1=2)=CNNC2,GPLPUQHBIGYZJD-UHFFFAOYSA-N,-1.956,168.01055,-26.18901,332.99238,4.57679,-568.89606,-0.144,-0.0808,-568.92496,-0.1525,-0.08971,681.25415543,-914.34285,-0.17924,-0.11277
2872,2967,c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2C(=O)O,GQAMEGJXZIIHCK-UHFFFAOYSA-N,-1.406,170.78522,-12.41675,338.08641,4.6186,-616.88645,-0.16632,-0.10253,-616.90043,-0.1649,-0.10228,667.646229681,-568.85906,-0.09072,-0.06846
2873,2968,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,GRIBJGVNZRBEPL-UHFFFAOYSA-N,-0.457,193.44132,-33.99045,373.2247,4.90697,-639.78886,-0.11652,-0.05601,-639.82717,-0.12837,-0.0671,898.48523274,-1172.15144,-0.17021,-0.14518
2874,2969,OC=1NNC=c(c12)c(O)ccc2,GRQXHJKEKZBBOB-UHFFFAOYSA-N,-2.246,173.68882,-40.02737,341.65052,4.64785,-644.01138,-0.0864,-0.06682,-644.05496,-0.09721,-0.07944,782.828525697,-517.73831,-0.16049,-0.09508
2875,2970,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2S(=O)(=O)O,GXWNWGSKTOQWRC-UHFFFAOYSA-N,-0.567,176.28639,-12.62205,345.55232,4.67987,-716.03454,-0.16992,-0.10497,-716.04895,-0.16692,-0.10221,780.456402089,-644.05162,-0.13735,-0.07903
2876,2971,c1c(F)c(F)cc(c1=2)=CNNC2,GYHYOMIILQTRNN-UHFFFAOYSA-N,-1.557,176.12991,-12.36148,345.34602,4.67817,-716.04289,-0.17127,-0.10691,-716.05677,-0.1689,-0.10542,781.073009485,-716.04454,-0.17037,-0.10646
2877,2972,Nc1cc(N)cc(c1=2)=C(N)NNC2N,GZTLWQFKICTDLE-UHFFFAOYSA-N,-2.453,178.31825,-36.32081,348.84202,4.70686,-719.20729,-0.13791,-0.07455,-719.24557,-0.14771,-0.08441,898.494430264,-795.37076,-0.16992,-0.13144
2878,2974,c1c(F)c(F)c(F)c(c1=2)=CNNC2,HHYDIMFIVNBWLS-UHFFFAOYSA-N,-1.956,203.82065,-36.42637,387.0912,5.02077,-795.36915,-0.18429,-0.12953,-795.40922,-0.17763,-0.12243,1051.301439158,-2912.23715,-0.23769,-0.18104
2879,2975,c1cc(F)c(F)c(c1=2)=CNNC2F,HJRKOEAKTSQAHM-UHFFFAOYSA-N,-1.957,278.48981,-70.02268,488.60745,5.85389,-1360.52501,-0.17972,-0.16282,-1360.59841,-0.18307,-0.15705,2294.080517111,-568.896,-0.14403,-0.08083
2880,2976,OC=1NNC=c(c12)c(O)c(O)c(c2)O,HKLUQZADWQDRHU-UHFFFAOYSA-N,-1.429,170.1769,-13.13613,336.7474,4.60761,-616.89375,-0.1652,-0.09931,-616.90885,-0.16517,-0.09843,671.117614308,-3535.61814,-0.22564,-0.18884
2881,2978,O=C(O)c(c1)c(C(=O)O)cc(c1=2)=CNNC2,ICKZAHBQYRORKL-UHFFFAOYSA-N,-1.858,231.01775,-46.88994,431.26131,5.38326,-983.77433,-0.19113,-0.13851,-983.82418,-0.1923,-0.13992,1396.319460456,-639.78782,-0.11653,-0.05577
2882,2979,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2C(=O)O,ICQSICZMZZCUDH-UHFFFAOYSA-N,-1.507,252.95118,-63.81184,454.87085,5.57702,-1172.14287,-0.1706,-0.14021,-1172.2122,-0.17372,-0.13464,1833.128225497,-644.01136,-0.08647,-0.06667
2883,2980,Fc1cc(F)cc(c1=2)=CNNC2,IDLHKCXFXPLRMR-UHFFFAOYSA-N,-1.674,170.7548,-12.82632,337.80718,4.6163,-616.89496,-0.16541,-0.10137,-616.90957,-0.16468,-0.10149,670.955780008,-716.03451,-0.16999,-0.10492
2884,2981,O=C(O)c1cc(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2C(=O)O,IJXMDJWZIDFUJB-UHFFFAOYSA-N,-1.431,170.64604,-12.41993,337.66739,4.61516,-616.89564,-0.16669,-0.10131,-616.90957,-0.16605,-0.10191,670.111641173,-716.04281,-0.17132,-0.10692
2885,2982,O=C(O)c1cc(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2,IKQFRIIBQMHERG-UHFFFAOYSA-N,-1.664,246.20796,-32.28381,449.75268,5.53502,-1665.41257,-0.20572,-0.14891,-1665.44869,-0.19623,-0.14092,1706.013747242,-719.20722,-0.13795,-0.07457
2886,2984,c1cc(F)cc(c1=2)=C(F)NNC2,IXXILALNGMDLMS-UHFFFAOYSA-N,-1.579,280.93914,-40.97622,497.76655,5.92906,-2288.83315,-0.22011,-0.1615,-2288.88162,-0.20173,-0.14102,2562.25484184,-795.36922,-0.18423,-0.12932
2887,2985,c1cc(F)cc(c1=2)=CNNC2F,IZSTULVISAVLKG-UHFFFAOYSA-N,-1.578,200.37543,-31.26712,379.65521,4.95974,-795.36757,-0.17793,-0.12659,-795.40025,-0.17495,-0.12867,1072.892616064,-1360.52503,-0.17965,-0.16212
2888,2986,c1cccc(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,JBYRLNSNNSWJEE-UHFFFAOYSA-N,-0.901,182.04159,-12.69346,354.03763,4.7495,-815.1877,-0.17532,-0.10956,-815.2022,-0.17009,-0.10582,898.451469827,-616.89374,-0.16535,-0.09915
2889,2987,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2,JFXUBLQYWIZOFH-UHFFFAOYSA-N,-0.819,174.38411,-24.87012,341.99675,4.65069,-529.18121,-0.13597,-0.07712,-529.20949,-0.14621,-0.08517,678.305427508,-1172.15037,-0.17482,-0.15835
2890,2988,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=CNNC2S(=O)(=O)O,JGQWMFPHCCLYBD-UHFFFAOYSA-N,-0.706,303.07495,-33.23729,513.74254,6.06017,-2912.22555,-0.23116,-0.17255,-2912.26268,-0.21212,-0.15751,3659.513559212,-983.77441,-0.19134,-0.13841
2891,2989,c1cc(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2,JILPSJGWKGAUKH-UHFFFAOYSA-N,-2.055,231.55102,-24.57407,423.45734,5.31922,-1665.41935,-0.19425,-0.13862,-1665.44741,-0.18156,-0.13008,1775.495858649,-1172.14408,-0.17053,-0.13995
2892,2990,c1c(F)c(F)c(F)c(c1=2)=C(F)NNC2,JMWVSFBKOQOPEG-UHFFFAOYSA-N,-2.447,231.80269,-25.07687,422.91748,5.31479,-1665.42139,-0.20526,-0.14597,-1665.45086,-0.19274,-0.13395,1799.30088598,-616.89491,-0.1654,-0.10138
2893,2991,c1cc(N)c(N)c(c1=2)=CNNC2,JZEJERPPLXPULQ-UHFFFAOYSA-N,-2.764,183.36491,-26.52142,356.08059,4.76627,-584.48997,-0.12376,-0.06099,-584.52005,-0.1333,-0.07018,793.544161484,-616.89563,-0.16675,-0.10128
2894,2992,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2,KCXZXNCAQKJRKU-UHFFFAOYSA-N,-0.604,312.30869,-39.23478,546.54763,6.32939,-2912.23242,-0.24135,-0.18086,-2912.27752,-0.22175,-0.16334,3570.440482956,-1665.40983,-0.20594,-0.14916
2895,2993,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2,KFAWLKZOLBHFRI-UHFFFAOYSA-N,-0.931,208.05456,-33.72322,395.64513,5.09097,-795.37517,-0.17975,-0.13212,-795.41056,-0.17927,-0.13553,1048.913604574,-2288.82874,-0.21926,-0.16116
2896,2994,O=S(=O)(O)c1cccc(c1=2)=CNNC2S(=O)(=O)O,KIKXBZFBPUPXLG-UHFFFAOYSA-N,-0.915,183.33044,-24.83148,358.26066,4.78416,-606.98184,-0.16725,-0.10746,-607.0089,-0.1683,-0.10921,734.7756573,-2288.83168,-0.22018,-0.16145
2897,2995,Nc1cccc(c1=2)=C(N)NNC2N,KJHSABPZZTUUDX-UHFFFAOYSA-N,-2.502,174.12716,-22.10822,341.07819,4.64315,-529.18551,-0.13183,-0.07148,-529.21018,-0.14087,-0.08052,685.099676402,-795.36766,-0.17793,-0.12635
2898,2996,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,KKJOSSJCEYQULD-UHFFFAOYSA-N,-0.72,189.39082,-47.628,365.83973,4.84636,-869.50452,-0.12878,-0.06688,-869.55862,-0.13968,-0.07643,1156.602850965,-815.18667,-0.17542,-0.10961
2899,2997,c1cc(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2,KKNYKSVZESEAEB-UHFFFAOYSA-N,-2.155,252.42517,-56.94013,460.49126,5.62315,-1172.15422,-0.18435,-0.16614,-1172.21314,-0.18181,-0.15674,1789.874004338,-529.18125,-0.13607,-0.07708
2900,2998,c1cc(C(=O)O)cc(c1=2)=CNNC2,KLEFCEWIRUKGJC-UHFFFAOYSA-N,-2.234,192.68738,-34.85523,369.69844,4.87803,-639.78495,-0.12613,-0.06161,-639.82472,-0.13825,-0.07291,896.554930779,-2912.22406,-0.23135,-0.1727
2901,2999,Nc1cccc(c1=2)=CNNC2N,KNPGDSDKYQZKFF-UHFFFAOYSA-N,-2.577,181.59735,-13.78393,352.86646,4.73989,-815.19268,-0.17296,-0.10942,-815.20873,-0.16901,-0.10486,900.341569453,-1665.41812,-0.19435,-0.13861
2902,3000,OC=1NNC(O)=c(c12)c(O)c(O)c(O)c2O,KOPQLUCOVWPKIA-UHFFFAOYSA-N,-1.733,163.80936,-27.61413,327.13054,4.52868,-493.70158,-0.08884,-0.07264,-493.73322,-0.09616,-0.08197,568.533378232,-1665.42025,-0.20526,-0.14599
2903,3001,O=C(O)c(c1)c(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2C(=O)O,KWCYRSOQQLSLCE-UHFFFAOYSA-N,-1.447,199.68983,-23.38549,380.13125,4.96365,-1042.00016,-0.17471,-0.11309,-1042.02725,-0.17146,-0.1115,1033.652168982,-584.49001,-0.12378,-0.061
2904,3002,c1c(N)c(N)c(N)c(c1=2)=CNNC2N,LBJTYEVMQNKGGP-UHFFFAOYSA-N,-2.898,178.38526,-41.65731,348.93266,4.70761,-719.19902,-0.13531,-0.0745,-719.24486,-0.14742,-0.08445,903.93700023,-2912.23115,-0.24146,-0.18086
2905,3003,Fc1cc(F)c(F)c(c1=2)=C(F)NNC2,LMJNQIRNZREVOD-UHFFFAOYSA-N,-2.297,290.86313,-48.77635,529.35361,6.18828,-2288.82908,-0.21663,-0.15466,-2288.88626,-0.20153,-0.14088,2486.182567168,-795.37518,-0.17974,-0.13215
2906,3004,C=1NNC=c(c12)cc(O)cc2,MFHNSQVKKNJYEB-UHFFFAOYSA-N,-2.134,184.06959,-29.64455,356.87642,4.7728,-584.47749,-0.13123,-0.06999,-584.51106,-0.14307,-0.08036,782.866438439,-606.98189,-0.16726,-0.10714
2907,3005,O=S(=O)(O)c1cccc(c1=2)=CNNC2,MHKMHALFLZFLMD-UHFFFAOYSA-N,-1.669,181.82811,-11.24241,353.06331,4.74151,-815.18002,-0.17505,-0.11377,-815.19261,-0.17035,-0.1096,898.331539644,-529.18549,-0.13191,-0.07148
2908,3006,OC=1NNC=c(c12)c(O)c(O)cc2O,MJLKPFGUQBAZDQ-UHFFFAOYSA-N,-1.503,181.47889,-12.65302,352.96478,4.7407,-815.19325,-0.17583,-0.11069,-815.20756,-0.17194,-0.10712,899.49823188,-869.50057,-0.12884,-0.06699
2909,3007,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2,MYGCWFQRAAOOBU-UHFFFAOYSA-N,-0.714,175.68958,-13.30234,343.86843,4.66605,-716.03881,-0.16978,-0.10582,-716.05415,-0.16738,-0.10395,787.818496686,-1172.15541,-0.18438,-0.16574
2910,3008,c1c(N)c(N)c(N)c(c1=2)=CNNC2,MYUDKBTVPIFASV-UHFFFAOYSA-N,-2.837,192.10445,-30.40762,368.05112,4.86451,-639.77654,-0.13713,-0.07555,-639.80903,-0.1463,-0.08502,899.756929548,-639.78469,-0.12617,-0.06157
2911,3009,Fc1c(F)c(F)c(F)c(c1=2)=CNNC2,MZQRWZRPHWCOBE-UHFFFAOYSA-N,-1.793,175.97516,-12.71527,345.51634,4.67957,-716.04664,-0.17158,-0.10468,-716.06103,-0.16917,-0.10333,782.630972317,-815.1914,-0.17306,-0.10949
2912,3010,Fc1cc(F)c(F)c(c1=2)=CNNC2F,NBKDFIVWUGCMHX-UHFFFAOYSA-N,-2.346,244.61077,-36.59658,447.07044,5.513,-1665.42023,-0.20125,-0.13811,-1665.46322,-0.19188,-0.12767,1696.464363452,-493.70161,-0.08891,-0.07223
2913,3011,c1cc(F)c(F)c(c1=2)=C(F)NNC2,NBWCDSGFPKIGQE-UHFFFAOYSA-N,-2.018,174.17227,-36.51319,343.85252,4.66592,-644.04617,-0.1431,-0.07761,-644.08615,-0.15069,-0.08611,778.522054001,-1041.99973,-0.17474,-0.11306
2914,3012,Nc1c(N)c(N)c(N)c(c1=2)=CNNC2,NDLUBSPFZVMYKE-UHFFFAOYSA-N,-2.95,175.50802,-12.99359,343.84375,4.66584,-716.0451,-0.16908,-0.10347,-716.06006,-0.16741,-0.10297,790.594210993,-719.19899,-0.13543,-0.07447
2915,3013,Fc1cc(F)cc(c1=2)=CNNC2F,NEVBPLWZERDCFA-UHFFFAOYSA-N,-2.012,178.32497,-37.24564,349.08882,4.70889,-719.20339,-0.13799,-0.0733,-719.24345,-0.14781,-0.08269,903.55574266,-2288.82716,-0.21686,-0.15478
2916,3014,O=S(=O)(O)c1cccc(c1=2)=C(S(=O)(=O)O)NNC2,NLAQUAMODKEGAV-UHFFFAOYSA-N,-0.878,182.56897,-12.2113,355.16868,4.75879,-815.19141,-0.17551,-0.11086,-815.20514,-0.17036,-0.10712,892.523077464,-584.47752,-0.13139,-0.06991
2917,3015,C=1NNC(O)=c(c12)cc(O)c(c2)O,OAUGPVFOWPZEEY-UHFFFAOYSA-N,-2.075,200.12687,-33.3578,379.93524,4.96204,-695.07976,-0.12351,-0.06291,-695.11626,-0.13456,-0.07298,1022.921268002,-815.17961,-0.17506,-0.11378
2918,3016,Fc1cccc(c1=2)=C(F)NNC2F,OCCGOCYDQTZYGL-UHFFFAOYSA-N,-1.848,175.72056,-13.49679,344.39583,4.67038,-716.04027,-0.16983,-0.1054,-716.05576,-0.1682,-0.10219,782.360734041,-815.19228,-0.17599,-0.11069
2919,3017,C=1NNC(O)=c(c12)c(O)c(O)c(c2)O,OCGYAGYCEXVKQK-UHFFFAOYSA-N,-1.44,192.15724,-32.63717,368.63752,4.86932,-639.78485,-0.11908,-0.0591,-639.82231,-0.13176,-0.07279,902.461924054,-716.03867,-0.1698,-0.10585
2920,3018,c1c(F)c(F)c(F)c(c1=2)=CNNC2F,OGFISAVCNXWDJS-UHFFFAOYSA-N,-2.342,276.04465,-33.03856,487.97474,5.8487,-2288.83385,-0.22705,-0.16488,-2288.87115,-0.21144,-0.14993,2591.254291708,-639.7761,-0.13719,-0.07561
2921,3019,Nc1c(N)c(N)c(N)c(c1=2)=CNNC2N,OGFQDDJFBHMSIH-UHFFFAOYSA-N,-2.795,180.23711,-21.32127,350.60998,4.72137,-606.97768,-0.16361,-0.10898,-607.00029,-0.16694,-0.11535,752.704909382,-716.04655,-0.1717,-0.10461
2922,3020,Fc1cc(F)c(F)c(c1=2)=CNNC2,OHFMRMQJTLXUDJ-UHFFFAOYSA-N,-1.747,246.39895,-39.10569,453.92722,5.56928,-1665.41426,-0.19331,-0.13508,-1665.4592,-0.18223,-0.12431,1687.766487869,-1665.41857,-0.20137,-0.13813
2923,3021,Nc1cc(N)c(N)c(c1=2)=C(N)NNC2,OHYXZRCNURHVHM-UHFFFAOYSA-N,-2.759,274.76934,-74.52127,482.21138,5.8014,-1360.51946,-0.17504,-0.14429,-1360.6007,-0.17842,-0.1392,2313.51954841,-644.04614,-0.14314,-0.07761
2924,3022,O=S(=O)(O)c1cccc(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,OPIYMACMHFEFBM-UHFFFAOYSA-N,-0.75,182.41274,-13.1997,355.41381,4.7608,-815.2012,-0.17461,-0.10865,-815.21629,-0.17023,-0.1053,895.424308607,-716.045,-0.1691,-0.10347
2925,3023,O=C(O)c1cccc(c1=2)=CNNC2,OVIKIKXWMSAJRE-UHFFFAOYSA-N,-2.124,305.65772,-36.46239,508.9957,6.02121,-2912.21138,-0.20014,-0.16921,-2912.25747,-0.18088,-0.15645,3682.067861619,-719.20339,-0.13805,-0.07327
2926,3024,c1cc(S(=O)(=O)O)cc(c1=2)=CNNC2S(=O)(=O)O,PCWSVLGCVMVKTJ-UHFFFAOYSA-N,-0.876,168.42533,-27.35149,334.4327,4.58861,-568.89615,-0.14688,-0.08364,-568.92632,-0.15467,-0.0904,673.236625028,-815.19055,-0.17558,-0.11093
2927,3025,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=CNNC2,PFQWMZFRYDIRGN-UHFFFAOYSA-N,-0.953,230.33616,-49.21813,420.19991,5.29248,-983.75526,-0.16254,-0.1345,-983.80829,-0.16748,-0.13485,1435.001490371,-695.0775,-0.1236,-0.06305
2928,3026,c1cc(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2,PGMQVMBXPNPIKQ-UHFFFAOYSA-N,-0.926,163.74494,-11.80264,326.58134,4.52418,-517.73836,-0.16072,-0.09587,-517.75164,-0.16321,-0.09963,578.989423785,-716.04021,-0.16996,-0.10527
2929,3027,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2C(=O)O,PIZZWDOBNGTANR-UHFFFAOYSA-N,-1.442,169.19741,-38.07782,335.15128,4.59451,-568.84187,-0.0903,-0.05946,-568.8873,-0.0983,-0.07594,679.496275446,-639.78414,-0.11906,-0.0591
2930,3028,Fc1cc(F)cc(c1=2)=C(F)NNC2F,PSFADUAEMAPWNZ-UHFFFAOYSA-N,-2.324,346.30958,-43.33846,572.80454,6.54488,-3535.63744,-0.24705,-0.18635,-3535.68622,-0.2281,-0.16918,4698.550651436,-2288.83265,-0.22713,-0.16486
2931,3029,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2,PWOZZNRGFCOTRO-UHFFFAOYSA-N,-0.514,269.54782,-30.6947,468.92111,5.69233,-2288.82255,-0.22037,-0.16583,-2288.85925,-0.20163,-0.15143,2670.769298044,-606.97772,-0.16362,-0.109
2932,3030,OC=1NNC=c(c12)cc(O)cc2,QCCZHIJVQOUPOZ-UHFFFAOYSA-N,-2.182,168.64107,-37.44307,333.26734,4.57905,-568.84795,-0.08987,-0.06061,-568.89148,-0.09877,-0.0747,683.598775452,-1665.41962,-0.20331,-0.13964
2933,3031,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2S(=O)(=O)O,QIIMBXXSWZCQMW-UHFFFAOYSA-N,-0.691,273.86384,-65.63024,490.36137,5.86828,-1360.53144,-0.18738,-0.15624,-1360.59859,-0.1895,-0.156,2284.844578364,-1665.41384,-0.19333,-0.13495
2934,3032,O=C(O)c1ccc(C(=O)O)c(c1=2)=C(C(=O)O)NNC2,QJPHIOLDTICSAT-UHFFFAOYSA-N,-1.612,252.81396,-66.81191,454.52657,5.57419,-1172.13632,-0.17048,-0.13858,-1172.20857,-0.17245,-0.12997,1854.43880945,-1665.41659,-0.20216,-0.13999
2935,3033,c1cccc(c1=2)=C(F)NNC2,QJQBFQCMGIVASS-UHFFFAOYSA-N,-1.368,192.69661,-31.70636,371.25087,4.89077,-639.78911,-0.11826,-0.05822,-639.8248,-0.13007,-0.06775,903.202802108,-1360.51953,-0.17482,-0.14371
2936,3034,OC=1NNC(O)=c(c12)cccc2,QJWRXCVSCXCZOG-UHFFFAOYSA-N,-1.777,200.74196,-35.82285,382.43674,4.98257,-695.08849,-0.11336,-0.05331,-695.12865,-0.12706,-0.06289,1026.640099775,-815.20036,-0.17469,-0.10864
2937,3035,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,QMFMTZQWBIXVJS-UHFFFAOYSA-N,-0.673,169.65673,-12.03761,334.83203,4.59189,-616.89426,-0.16572,-0.1016,-616.90789,-0.16604,-0.10299,678.021891094,-2912.21071,-0.20003,-0.16925
2938,3036,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2,QMULUOUNXJDYRW-UHFFFAOYSA-N,-0.775,177.17207,-30.02487,345.75624,4.68154,-719.20117,-0.14115,-0.08121,-719.23482,-0.1487,-0.08823,904.547533645,-568.89614,-0.14703,-0.08358
2939,3037,C=1NNC(O)=c(c12)c(O)ccc2,QNBIXDXVGHWJDB-UHFFFAOYSA-N,-2.122,165.91023,-18.32458,329.30988,4.54657,-473.88375,-0.14523,-0.08146,-473.90542,-0.15335,-0.08801,579.90459387,-2288.83529,-0.21869,-0.15827
2940,3038,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2C(=O)O,QODROMBZNPTMQT-UHFFFAOYSA-N,-1.417,322.43379,-44.57163,555.11554,6.39971,-2912.23882,-0.24055,-0.17828,-2912.29033,-0.22065,-0.16029,3493.242078005,-983.75533,-0.16239,-0.13388
2941,3039,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2,QPFVSVODRRFISM-UHFFFAOYSA-N,-1.308,163.6688,-28.54316,326.67757,4.52497,-493.69787,-0.0914,-0.06633,-493.73174,-0.09832,-0.07975,577.844300282,-517.73834,-0.16074,-0.09588
2942,3040,c1cc(N)c(N)c(c1=2)=C(N)NNC2N,QRAUTGWFYPQOSF-UHFFFAOYSA-N,-2.481,241.18734,-53.16382,441.44805,5.46686,-1665.38443,-0.1447,-0.13731,-1665.45032,-0.13701,-0.12172,1703.823466974,-568.84188,-0.09026,-0.05941
2943,3041,Nc1cc(N)c(N)c(c1=2)=C(N)NNC2N,QTHBDGXXXOYFSR-UHFFFAOYSA-N,-2.815,204.19651,-26.18347,389.65066,5.04177,-1042.002,-0.17711,-0.11386,-1042.03221,-0.1716,-0.10888,1001.088166675,-3535.63599,-0.24719,-0.18637
2944,3042,Fc1cccc(c1=2)=C(F)NNC2,QUXZEEGVSGQXTE-UHFFFAOYSA-N,-1.576,166.3895,-18.63212,330.47273,4.55611,-473.89057,-0.14363,-0.0781,-473.91171,-0.15117,-0.08526,580.954075194,-2288.82143,-0.22038,-0.16588
2945,3043,C=1NNC=c(c12)c(O)c(O)c(O)c2O,QXAOEOXFVVMIKB-UHFFFAOYSA-N,-1.546,182.77424,-28.29139,355.25391,4.75949,-584.49034,-0.12879,-0.06375,-584.52237,-0.14005,-0.07434,792.921776045,-568.84792,-0.08994,-0.0605
2946,3044,Nc1cccc(c1=2)=CNNC2,RHJCJVQEYKETEE-UHFFFAOYSA-N,-2.179,168.55141,-32.14449,333.79302,4.58336,-568.85693,-0.08724,-0.06938,-568.89214,-0.09616,-0.08068,675.34358373,-1360.53146,-0.1875,-0.15606
2947,3045,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,RHNZIBNXHSFEIP-UHFFFAOYSA-N,-0.74,232.68016,-45.22265,434.61099,5.41075,-983.77264,-0.19841,-0.14974,-983.81993,-0.19875,-0.14793,1393.30137577,-1172.13742,-0.17042,-0.13772
2948,3046,OC=1NNC=c(c12)cccc2,RIRLRGMGSUAVHU-UHFFFAOYSA-N,-2.135,194.71731,-37.43206,374.95866,4.9212,-639.78961,-0.11052,-0.05492,-639.83118,-0.12381,-0.06737,889.661656487,-639.78796,-0.11829,-0.05822
2949,3047,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=CNNC2,RKDQIBCQBLJHIL-UHFFFAOYSA-N,-1.0,202.46431,-26.1623,383.97429,4.99519,-1042.00482,-0.18333,-0.11982,-1042.03679,-0.18029,-0.11348,1034.71626239,-695.08666,-0.11344,-0.05326
2950,3048,c1cc(S(=O)(=O)O)cc(c1=2)=CNNC2,RUMILEDMNYCSGV-UHFFFAOYSA-N,-1.701,184.84383,-33.45847,359.22195,4.79205,-584.48686,-0.11978,-0.06126,-584.52319,-0.13255,-0.07453,781.563525063,-616.8942,-0.16573,-0.10161
2951,3049,c1cccc(c1=2)=C(N)NNC2,RVJHKGUWUHSALV-UHFFFAOYSA-N,-2.215,184.02228,-30.36562,357.07793,4.77445,-584.48506,-0.12311,-0.06337,-584.51918,-0.13599,-0.07434,783.873965517,-719.20112,-0.14119,-0.08123
2952,3050,Nc1ccc(N)c(c1=2)=C(N)NNC2,SDSLNQWAQKCEGT-UHFFFAOYSA-N,-2.611,174.72027,-25.65528,342.71447,4.65658,-529.19067,-0.13493,-0.07017,-529.21953,-0.14487,-0.07949,681.708443917,-473.88377,-0.14539,-0.08143
2953,3051,C=1NNC=c(c12)c(O)c(O)cc2,SFLSPLBQFXCUHJ-UHFFFAOYSA-N,-2.237,176.4429,-25.77718,346.61368,4.68858,-529.18672,-0.13123,-0.07099,-529.216,-0.14107,-0.08131,674.066834498,-2912.23647,-0.24076,-0.17844
2954,3052,c1cc(C(=O)O)cc(c1=2)=C(C(=O)O)NNC2C(=O)O,SHVOJVKOHUQNDO-UHFFFAOYSA-N,-1.765,178.8676,-38.58084,350.67697,4.72192,-719.20366,-0.13187,-0.07317,-719.2462,-0.14207,-0.0825,904.177861665,-493.69628,-0.09156,-0.06636
2955,3053,c1c(N)c(N)cc(c1=2)=C(N)NNC2N,SIDAQLMXYUTLJC-UHFFFAOYSA-N,-2.501,174.27917,-45.98089,342.95982,4.65859,-644.00439,-0.08663,-0.06073,-644.05617,-0.0965,-0.07453,778.625248257,-1665.38251,-0.1448,-0.13734
2956,3054,c1cccc(c1=2)=C(S(=O)(=O)O)NNC2,SKVVUOZWWVHXPD-UHFFFAOYSA-N,-1.453,208.35696,-40.28519,397.70249,5.10785,-795.38195,-0.18571,-0.12583,-795.42687,-0.18733,-0.12174,1038.213524637,-1042.00135,-0.17716,-0.11375
2957,3055,Nc1cc(N)cc(c1=2)=C(N)NNC2,SMFXCPJTVVAEIE-UHFFFAOYSA-N,-2.689,173.54143,-36.81588,341.94268,4.65024,-644.04597,-0.14261,-0.07675,-644.08697,-0.15273,-0.08493,786.247435307,-473.89062,-0.14379,-0.07807
2958,3057,Nc1cccc(c1=2)=C(N)NNC2,SRZVFTQOUPWCIM-UHFFFAOYSA-N,-2.655,184.09065,-48.0398,358.15114,4.78326,-794.35123,-0.1262,-0.06775,-794.40498,-0.13883,-0.07788,1027.991081647,-568.85692,-0.08723,-0.06928
2959,3058,c1cc(N)cc(c1=2)=C(N)NNC2,STELUXSXQYQYGL-UHFFFAOYSA-N,-2.622,253.28586,-60.00377,455.7458,5.5842,-1172.13734,-0.16746,-0.13896,-1172.20172,-0.17164,-0.13997,1840.017952658,-983.77269,-0.19868,-0.14908
2960,3059,OC=1NNC(O)=c(c12)c(O)c(O)cc2,STOBSHBHSBKLSM-UHFFFAOYSA-N,-1.473,228.68653,-48.85,426.35469,5.34299,-983.76587,-0.19125,-0.1305,-983.81841,-0.19295,-0.12843,1412.548540081,-639.78819,-0.11053,-0.05493
2961,3060,C=1NNC(O)=c(c12)cc(O)cc2O,SYRWKCGQBKVWGE-UHFFFAOYSA-N,-1.829,232.04261,-55.70865,425.91579,5.33939,-983.76077,-0.16683,-0.13459,-983.82153,-0.16934,-0.12548,1419.851400633,-1042.00407,-0.18341,-0.1197
2962,3061,c1cc(C(=O)O)cc(c1=2)=CNNC2C(=O)O,TYCOKNHMDKJCQI-UHFFFAOYSA-N,-2.114,173.58504,-36.40833,341.88302,4.64975,-644.03636,-0.13345,-0.07172,-644.07814,-0.1444,-0.0826,794.461940451,-584.48691,-0.11983,-0.06131
2963,3062,OC=1NNC=c(c12)cc(O)cc2O,UMAQEELJQCPWBG-UHFFFAOYSA-N,-1.825,179.02644,-50.20718,349.03643,4.70846,-719.1535,-0.08468,-0.05681,-719.21028,-0.09614,-0.07156,901.230899938,-584.48508,-0.1233,-0.06334
2964,3064,OC=1NNC(O)=c(c12)c(O)c(O)cc2O,URTOQTVEEVNUHT-UHFFFAOYSA-N,-1.493,247.67373,-52.58713,471.78942,5.71587,-1172.13292,-0.18322,-0.13261,-1172.18728,-0.182,-0.13708,1857.913659437,-529.1868,-0.13124,-0.07104
2965,3065,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(C(=O)O)NNC2,USKOHWVIXKOZQZ-UHFFFAOYSA-N,-1.397,167.35479,-19.26516,332.91618,4.57616,-473.883,-0.1417,-0.07869,-473.90566,-0.15152,-0.08681,571.641126189,-719.20366,-0.13192,-0.07321
2966,3066,c1cc(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2C(=O)O,UWSNGURLTRYSND-UHFFFAOYSA-N,-1.697,191.46032,-34.015,367.73012,4.86188,-639.78894,-0.12156,-0.05839,-639.82794,-0.13512,-0.06889,903.492860565,-644.0044,-0.08662,-0.06071
2967,3067,c1cc(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,UYDHAMBYSJGSOU-UHFFFAOYSA-N,-0.747,227.581,-44.00986,421.58593,5.30386,-983.762,-0.17713,-0.14436,-983.80763,-0.18207,-0.14594,1445.990239888,-795.38196,-0.18582,-0.12551
2968,3068,O=C(O)c1cc(C(=O)O)cc(c1=2)=CNNC2C(=O)O,UZDITNHPDNUWIT-UHFFFAOYSA-N,-1.685,173.91992,-42.406,341.21227,4.64425,-643.99923,-0.08549,-0.05947,-644.04744,-0.09513,-0.07331,788.229321193,-644.04597,-0.14278,-0.07668
2969,3070,C=1NNC(O)=c(c12)c(O)c(O)cc2O,VCIZDRPXDSZUIS-UHFFFAOYSA-N,-1.37,179.73931,-56.96447,350.98929,4.72449,-719.14639,-0.08525,-0.05559,-719.21199,-0.09652,-0.0673,896.22900195,-794.35053,-0.1263,-0.06778
2970,3071,Fc1cccc(c1=2)=CNNC2,VDWTZLNUZAKJSZ-UHFFFAOYSA-N,-1.244,176.40496,-27.96539,346.88206,4.69078,-529.18907,-0.1292,-0.06473,-529.21955,-0.14267,-0.07455,673.50860372,-1172.13819,-0.16736,-0.13871
2971,3072,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2,VIZAFENBVLCMCW-UHFFFAOYSA-N,-1.497,310.01131,-39.11584,531.05132,6.20222,-2912.24287,-0.23426,-0.17969,-2912.28884,-0.21309,-0.15774,3571.517045794,-983.76591,-0.19141,-0.13004
2972,3073,c1cc(N)cc(c1=2)=CNNC2,VKLOAAIURRBXTR-UHFFFAOYSA-N,-2.154,201.63449,-35.73898,383.56984,4.99187,-695.08487,-0.11231,-0.05149,-695.12493,-0.12411,-0.06328,1018.716042319,-2288.82221,-0.2221,-0.16349
2973,3074,Nc1cc(N)c(N)c(c1=2)=CNNC2N,VNEYASUQOSGMRS-UHFFFAOYSA-N,-2.776,168.84747,-35.81751,334.77084,4.59139,-568.85869,-0.08771,-0.06876,-568.89857,-0.09694,-0.07995,670.775356229,-983.76081,-0.16672,-0.13346
2974,3075,O=C(O)c1cccc(c1=2)=C(C(=O)O)NNC2C(=O)O,VQZJRRYFCXQCAR-UHFFFAOYSA-N,-1.724,187.68061,-52.93648,362.11936,4.81583,-794.38279,-0.17902,-0.0779,-794.44202,-0.20469,-0.09371,1002.728499817,-644.03633,-0.13345,-0.07175
2975,3076,C=1NNC(O)=c(c12)c(O)c(O)cc2,VTDPQKMUGWCQSC-UHFFFAOYSA-N,-1.876,280.55353,-40.56126,516.39741,6.08196,-2288.84014,-0.22187,-0.15938,-2288.88852,-0.20261,-0.13872,2534.100810238,-719.15348,-0.08468,-0.05682
2976,3077,C=1NNC=c(c12)c(O)ccc2,VWKWTBDNYUHGGD-UHFFFAOYSA-N,-1.989,185.26876,-31.58122,359.55435,4.79478,-584.48834,-0.12698,-0.06218,-584.524,-0.13934,-0.07325,778.119719643,-517.73814,-0.16014,-0.0953
2977,3078,OC=1NNC(O)=c(c12)cc(O)cc2O,VXGQOFDWHGQTEQ-UHFFFAOYSA-N,-1.483,175.84797,-24.94293,345.35421,4.67824,-529.18427,-0.13365,-0.07019,-529.21476,-0.14614,-0.07917,674.021497162,-1172.13468,-0.18302,-0.13246
2978,3079,c1cc(N)cc(c1=2)=CNNC2N,VZIIDGDUWCXEFA-UHFFFAOYSA-N,-2.639,183.4304,-26.1415,355.6031,4.76235,-584.48217,-0.12611,-0.06738,-584.51048,-0.1357,-0.0772,789.630409028,-473.88304,-0.14188,-0.0786
2979,3080,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=CNNC2S(=O)(=O)O,WAXMMORJJVIGLO-UHFFFAOYSA-N,-0.637,224.38381,-44.16116,416.58175,5.26279,-983.74948,-0.187,-0.13413,-983.79618,-0.18131,-0.13031,1436.891305896,-639.78844,-0.12178,-0.05828
2980,3081,c1c(N)c(N)c(N)c(c1=2)=C(N)NNC2N,WEKJCANNCBMUOH-UHFFFAOYSA-N,-2.75,182.62811,-37.41481,354.73131,4.7552,-794.35713,-0.13754,-0.07634,-794.39901,-0.14581,-0.08363,1028.471087598,-983.76204,-0.17728,-0.14409
2981,3082,C=1NNC=c(c12)cc(O)cc2O,XHSMQBJLZCQRMY-UHFFFAOYSA-N,-2.109,169.78484,-13.27668,335.26394,4.59543,-616.88653,-0.16527,-0.10078,-616.90191,-0.16534,-0.10006,675.587547176,-643.99919,-0.0855,-0.05945
2982,3083,OC=1NNC(O)=c(c12)c(O)c(O)c(c2)O,XJKKAFPDYOKEMO-UHFFFAOYSA-N,-1.553,183.96295,-28.90129,356.53478,4.77,-584.48168,-0.1334,-0.07103,-584.51408,-0.14465,-0.07906,785.352753681,-493.70493,-0.09143,-0.07103
2983,3084,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=C(S(=O)(=O)O)NNC2,XSSYGXXKCAJQII-UHFFFAOYSA-N,-0.7,173.15944,-32.29942,341.2256,4.64436,-644.0503,-0.14068,-0.07987,-644.08501,-0.15061,-0.08866,785.771308295,-719.1464,-0.08525,-0.05555
2984,3086,Nc1cc(N)cc(c1=2)=CNNC2,XYZUKKMQURPMSY-UHFFFAOYSA-N,-2.668,179.15966,-55.21021,348.40868,4.70331,-719.14152,-0.08775,-0.05495,-719.20645,-0.0993,-0.0657,907.77462383,-2912.24105,-0.23437,-0.17963
2985,3087,c1cc(N)c(N)c(c1=2)=C(N)NNC2,YACWFQXNPNTQKE-UHFFFAOYSA-N,-2.669,203.49118,-41.79814,386.24493,5.01382,-795.36687,-0.18189,-0.12354,-795.41436,-0.18495,-0.12129,1096.314947748,-695.08408,-0.1123,-0.0515
2986,3088,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c1=2)=CNNC2,YDZLWCODEPIRGV-UHFFFAOYSA-N,-1.735,173.73845,-44.68793,340.72758,4.64027,-644.00218,-0.08919,-0.05794,-644.05342,-0.09968,-0.0731,789.742277193,-568.85868,-0.08774,-0.06866
2987,3089,OC=1NNC=c(c12)c(O)c(O)c(O)c2O,YFGOSOSLSMJYNV-UHFFFAOYSA-N,-1.395,169.23937,-11.75137,333.7641,4.58312,-616.89116,-0.16573,-0.10492,-616.90443,-0.16614,-0.10562,677.001254464,-794.38163,-0.17934,-0.07792
2988,3090,c1cc(F)c(F)c(c1=2)=CNNC2,YGJUMWRFAGEDPE-UHFFFAOYSA-N,-1.8,176.62241,-12.77948,346.71006,4.68937,-716.04983,-0.16958,-0.10552,-716.0645,-0.16704,-0.10341,777.412387848,-2288.83886,-0.222,-0.15936
2989,3091,Nc1cc(N)c(N)c(c1=2)=CNNC2,YIRYWQNADPQTDE-UHFFFAOYSA-N,-2.899,206.23636,-35.23254,392.34109,5.06385,-795.37815,-0.17521,-0.12182,-795.41597,-0.17582,-0.12245,1045.992042062,-584.48845,-0.1271,-0.06215
2990,3092,OC=1NNC=c(c12)c(O)c(O)cc2,YJXOFLLBONJFEI-UHFFFAOYSA-N,-1.825,206.61825,-33.56975,392.54062,5.06549,-795.37564,-0.18871,-0.13897,-795.41188,-0.19121,-0.14115,1066.74572886,-529.18429,-0.13391,-0.0701
2991,3095,O=C(O)c1cccc(c1=2)=CNNC2C(=O)O,YSLUCELPGGBJEF-UHFFFAOYSA-N,-1.734,309.95805,-39.77536,524.21434,6.14611,-2912.23198,-0.20775,-0.17961,-2912.27911,-0.18918,-0.15637,3608.660049823,-794.35511,-0.13757,-0.07639
2992,3097,Fc1ccc(F)c(c1=2)=CNNC2,YZZQVSGQJCTQOC-UHFFFAOYSA-N,-1.413,153.56585,-14.30956,312.49489,4.40857,-417.46366,-0.21097,-0.10526,-417.47433,-0.23179,-0.1131,463.787795543,-584.48167,-0.13351,-0.071
2993,3098,Fc1cc(F)cc(c1=2)=C(F)NNC2,ZELVVFSYAKLNLM-UHFFFAOYSA-N,-2.012,173.40512,-13.76597,343.61583,4.66397,-714.91226,-0.23424,-0.11945,-714.92234,-0.24803,-0.12124,756.616733805,-644.05029,-0.14077,-0.07986
2994,3100,c1cccc(c1=2)=C(C(=O)O)NNC2C(=O)O,ZFNCLURJCBQGCL-UHFFFAOYSA-N,-1.473,343.88424,-35.37483,587.52379,6.66567,-3534.47418,-0.27415,-0.204,-3534.509,-0.26008,-0.18493,4557.913466347,-719.14149,-0.08774,-0.05499
2995,3101,c1cc(F)cc(c1=2)=C(F)NNC2F,ZIHPDQZLJZXUKX-UHFFFAOYSA-N,-1.934,334.27773,-47.7204,583.10647,6.62942,-2911.09177,-0.28066,-0.19022,-2911.14049,-0.26822,-0.17228,3372.007552952,-795.36689,-0.18209,-0.12331
2996,3103,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=C(S(=O)(=O)O)NNC2S(=O)(=O)O,ZWKQOJMPGSRTMP-UHFFFAOYSA-N,-0.652,175.25794,-43.42188,346.65361,4.6889,-718.10237,-0.19592,-0.08515,-718.14839,-0.20493,-0.09574,855.908642773,-616.89108,-0.16573,-0.10493
2997,3105,c1ccnc(c12)cccn2,VMLKTERJLVWEJJ-UHFFFAOYSA-N,0.487,173.35808,-24.18287,345.03584,4.67563,-528.08806,-0.1825,-0.07451,-528.11087,-0.19775,-0.08856,653.698535847,-795.37821,-0.17517,-0.12161
2998,3106,Fc1c(F)cnc(c12)c(F)ccn2,AAFZVVZFXCRFIW-UHFFFAOYSA-N,-1.759,190.5734,-31.77922,369.38503,4.87546,-638.69571,-0.16933,-0.05832,-638.72789,-0.18309,-0.07315,874.671528795,-795.37571,-0.18884,-0.13868
2999,3107,Oc1c(O)c(O)nc(c12)cc(O)c(n2)O,ADMFHOVWZASWIX-UHFFFAOYSA-N,-1.593,174.36807,-13.55953,348.12741,4.701,-714.94224,-0.25095,-0.12224,-714.95217,-0.25295,-0.12082,748.323851443,-716.04939,-0.1697,-0.10494
3000,3109,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)cc(n2)S(=O)(=O)O,APJVPXVXGJVKCU-UHFFFAOYSA-N,-0.541,179.71364,-22.81508,354.19887,4.75083,-605.85999,-0.22023,-0.124,-605.87866,-0.23696,-0.12965,711.863125419,-2912.23117,-0.20783,-0.17972
3001,3111,c1c(O)c(O)nc(c12)cc(O)c(n2)O,BBTYDTIJRZAJPL-UHFFFAOYSA-N,-1.404,160.59644,-13.01578,324.05942,4.50348,-516.61747,-0.22098,-0.11217,-516.62662,-0.23737,-0.11695,548.602594494,-417.46366,-0.21106,-0.10531
3002,3112,Fc1ccnc(c12)cc(F)cn2,BEJULGYDVNNAMP-UHFFFAOYSA-N,-1.41,165.53145,-24.60082,335.00808,4.59333,-567.80487,-0.20853,-0.09867,-567.82669,-0.2181,-0.10591,645.089819542,-714.91224,-0.23436,-0.11949
3003,3113,Nc1cc(N)nc(c12)cccn2,BGOMLHSKUNCUDZ-UHFFFAOYSA-N,-2.33,302.72231,-73.37128,537.82113,6.25778,-1547.77532,-0.23999,-0.15569,-1547.84205,-0.24908,-0.16074,2667.435374096,-793.26358,-0.19568,-0.08005
3004,3114,Nc1c(N)c(N)nc(c12)c(N)ccn2,BMILKJXOQXFXCL-UHFFFAOYSA-N,-2.865,317.95273,-31.89009,557.66804,6.42065,-2911.11068,-0.28806,-0.18698,-2911.14076,-0.27445,-0.16578,3349.607398207,-3534.47106,-0.27426,-0.20411
3005,3115,Fc1cc(F)nc(c12)ccc(n2)F,BNQVNRZRSKVARO-UHFFFAOYSA-N,-1.639,183.32903,-34.52249,361.74286,4.81274,-583.37811,-0.16667,-0.06989,-583.4124,-0.17749,-0.08716,744.94579501,-2911.08993,-0.28046,-0.19026
3006,3116,Nc1ccnc(c12)ccc(n2)N,BSEPPFVECZITKP-UHFFFAOYSA-N,-2.334,256.93524,-54.26721,471.90967,5.71685,-1171.01127,-0.23291,-0.14845,-1171.06067,-0.2443,-0.15332,1748.804582186,-1664.27953,-0.23955,-0.15758
3007,3117,OC(=O)c(c1)cnc(c12)cccn2,BWIFRKKQXKCKQQ-UHFFFAOYSA-N,-2.141,193.14205,-10.49984,377.38647,4.94112,-1012.37387,-0.26447,-0.13377,-1012.37963,-0.25758,-0.12815,1103.472352864,-718.10242,-0.19593,-0.0852
3008,3118,Oc1cc(O)nc(c12)c(O)c(cn2)O,BYPYOASKZIIQTQ-UHFFFAOYSA-N,-1.37,283.00051,-33.80233,508.74459,6.01915,-2287.69918,-0.26908,-0.16886,-2287.73111,-0.26259,-0.15387,2417.509095133,-615.76847,-0.22836,-0.11649
3009,3119,c1c(F)cnc(c12)cccn2,BZQSONYBXCNVHU-UHFFFAOYSA-N,-1.287,324.70667,-37.82928,564.68284,6.47822,-2911.10481,-0.28814,-0.19137,-2911.1427,-0.27661,-0.17164,3372.771427973,-528.08873,-0.18257,-0.07461
3010,3120,c1cc(O)nc(c12)ccc(n2)O,CAWAQTWIRHMHRC-UHFFFAOYSA-N,-1.841,243.26779,-28.67864,439.09651,5.44756,-1664.2911,-0.26051,-0.16041,-1664.31783,-0.25677,-0.14808,1682.131039707,-638.69572,-0.16939,-0.05838
3011,3121,OC(=O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c(C(=O)O)c(n2)C(=O)O,CDNLSXGFBKMWCN-UHFFFAOYSA-N,-1.555,319.24745,-34.62734,562.19918,6.45784,-2911.09754,-0.28609,-0.20203,-2911.13173,-0.26961,-0.17757,3419.656980408,-714.94224,-0.251,-0.12229
3012,3122,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc(S(=O)(=O)O)c(n2)S(=O)(=O)O,CIOWADICPVKOMJ-UHFFFAOYSA-N,-0.386,234.10447,-45.24327,437.67335,5.43588,-982.62726,-0.21941,-0.15158,-982.66784,-0.23175,-0.15731,1344.134295138,-528.08728,-0.17626,-0.07446
3013,3123,c1c(N)c(N)nc(c12)cc(cn2)N,CSQIUJHRGBDTCT-UHFFFAOYSA-N,-2.666,191.5975,-36.78739,371.44134,4.89233,-638.68678,-0.16567,-0.06661,-638.72422,-0.1802,-0.08187,862.524940294,-605.85814,-0.22019,-0.12416
3014,3124,OC(=O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c(cn2)C(=O)O,DANUAAWRJJDSMH-UHFFFAOYSA-N,-1.446,247.86468,-35.72386,459.23084,5.6128,-1664.28372,-0.2491,-0.14997,-1664.31771,-0.2518,-0.14284,1579.254780285,-718.11631,-0.20702,-0.08988
3015,3125,Fc1c(F)c(F)nc(c12)c(F)c(F)c(n2)F,DIQUULKGKRSANT-UHFFFAOYSA-N,-2.889,173.39686,-12.21517,344.10357,4.66798,-714.92017,-0.23952,-0.11976,-714.92836,-0.25112,-0.12031,759.030266758,-516.61746,-0.22104,-0.11221
3016,3126,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc(cn2)S(=O)(=O)O,DLKWNPOQDSSSIC-UHFFFAOYSA-N,-0.669,230.53026,-44.35998,429.27568,5.36697,-982.62956,-0.23073,-0.14115,-982.6686,-0.24337,-0.14645,1373.45970893,-567.80491,-0.2086,-0.09875
3017,3127,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc(S(=O)(=O)O)c(n2)S(=O)(=O)O,DLZGMHCHTFQPQD-UHFFFAOYSA-N,-0.697,202.81714,-33.17923,389.42489,5.03992,-794.23585,-0.22722,-0.13979,-794.26637,-0.24302,-0.13695,1028.136977698,-1547.77637,-0.24007,-0.15563
3018,3128,O=S(=O)(O)c1ccnc(c12)ccc(n2)S(=O)(=O)O,DRTIEUUBWLUHIL-UHFFFAOYSA-N,-0.88,184.18541,-32.69338,363.40481,4.82638,-583.39504,-0.15757,-0.06386,-583.42656,-0.17452,-0.081,752.359406929,-2911.10901,-0.28808,-0.18707
3019,3129,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c(cn2)S(=O)(=O)O,DYOKPTWGSQKFHX-UHFFFAOYSA-N,-0.838,182.54503,-31.65434,357.47407,4.77771,-583.38848,-0.17709,-0.0681,-583.42027,-0.19057,-0.08148,756.484519287,-583.37811,-0.16671,-0.06995
3020,3130,OC(=O)c1cc(C(=O)O)nc(c12)ccc(n2)C(=O)O,DYRKJHXDYAOIMV-UHFFFAOYSA-N,-1.505,275.56517,-28.18586,486.74137,5.83857,-2287.69271,-0.26759,-0.17988,-2287.71882,-0.25844,-0.1636,2514.486817165,-1171.01262,-0.23287,-0.14832
3021,3131,Nc1c(N)cnc(c12)cc(N)c(n2)N,FMQKTRDRDFGIMG-UHFFFAOYSA-N,-2.937,252.35939,-32.9127,466.50521,5.6725,-1664.28804,-0.26463,-0.15684,-1664.31996,-0.25755,-0.14428,1588.210862142,-1012.37388,-0.26448,-0.13378
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3402,3539,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)nc(C(=O)O)c(n2)C(=O)O,NJQLDDPWBAINEL-UHFFFAOYSA-N,-1.615,180.69878,-10.38476,356.86832,4.77273,-814.08245,-0.23635,-0.13555,-814.08933,-0.23406,-0.13409,860.917354894,-615.79206,-0.24371,-0.12146
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3423,3560,c1c(N)c(N)c(N)c(c12)nc(cn2)N,PZGIKKSWPYLIBB-UHFFFAOYSA-N,-3.001,209.77464,-37.51764,399.63734,5.12373,-749.30968,-0.14811,-0.06856,-749.34897,-0.16372,-0.08331,1104.482546793,-2287.71587,-0.28338,-0.18436
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3425,3562,c1ccc(C(=O)O)c(c12)nc(cn2)C(=O)O,QGZKOJXSCXIPCV-UHFFFAOYSA-N,-2.107,180.69294,-9.65625,357.11584,4.77477,-814.09233,-0.24396,-0.1325,-814.09798,-0.23999,-0.13146,859.153488849,-1664.30427,-0.27013,-0.16943
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3427,3564,c1ccc(C(=O)O)c(c12)nccn2,QLZNISOPACYKOR-UHFFFAOYSA-N,-2.123,159.20583,-19.00951,321.78486,4.48481,-492.62528,-0.21164,-0.10769,-492.6432,-0.22039,-0.11796,549.642121019,-567.79248,-0.18663,-0.11913
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3449,3586,Nc1ccc(N)c(c12)nc(N)c(n2)N,SQGRUBUKIQELKB-UHFFFAOYSA-N,-2.513,180.8692,-9.22017,357.12207,4.77482,-814.09701,-0.25249,-0.13138,-814.10185,-0.24832,-0.12951,848.887041817,-1664.30793,-0.27435,-0.1765
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3459,3596,O=C(O)c(c1)c(C(=O)O)cc(c12)nccn2,VBFHNDRDRMCTBT-UHFFFAOYSA-N,-1.847,384.56807,-35.58919,613.03658,6.87505,-4157.91799,-0.29927,-0.21512,-4157.9535,-0.28489,-0.1963,5796.572350914,-714.9384,-0.24707,-0.12776
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3464,3601,Oc1ccc(O)c(c12)nc(O)c(n2)O,VWOCXNRCZPQTPG-UHFFFAOYSA-N,-1.281,256.11529,-50.58181,478.14908,5.76806,-1171.02949,-0.24036,-0.14805,-1171.07553,-0.25054,-0.15313,1714.16495802,-567.79557,-0.20282,-0.10437
3465,3602,c1c(O)c(O)c(O)c(c12)nc(cn2)O,WALVVNQIYQSAHP-UHFFFAOYSA-N,-1.407,181.59016,-21.86941,354.96263,4.7571,-583.38361,-0.1518,-0.09001,-583.40508,-0.1624,-0.10374,761.607686461,-1171.02823,-0.23608,-0.148
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3555,3695,c1c(N)c(N)cc(c12)NC=C(N2)N,JCTMSHFUMJUJJJ-UHFFFAOYSA-N,-2.63,249.72961,-32.14394,459.05467,5.61136,-1665.49635,-0.17534,-0.10028,-1665.53348,-0.1663,-0.09325,1675.526377347,-529.24809,-0.13357,-0.03709
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3561,3701,c1cccc(c12)NC(N)=C(N2)N,JQSXMCZENJVKPI-UHFFFAOYSA-N,-2.326,180.96324,-39.4041,353.47499,4.74489,-719.2425,-0.10866,-0.0377,-719.28718,-0.11741,-0.03407,892.741394364,-2288.91705,-0.19663,-0.12369
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3563,3703,c1c(N)c(N)cc(c12)NC(N)=C(N2)N,KAAOZYMTCCJICI-UHFFFAOYSA-N,-2.68,197.30867,-35.01067,379.49077,4.95839,-639.84729,-0.12331,-0.03762,-639.88698,-0.13491,-0.03285,890.307756954,-616.95622,-0.13422,-0.05607
3564,3704,c1cc(F)cc(c12)NC(F)=C(F)N2,KATNDTVYGCIEBW-UHFFFAOYSA-N,-3.396,176.66139,-22.83274,346.32799,4.68623,-529.2486,-0.13336,-0.02971,-529.27507,-0.14193,-0.03829,681.369491201,-529.24413,-0.12502,-0.03962
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3580,3720,c1c(O)c(O)cc(c12)NC(O)=C(N2)O,MJYHRBBCBLAUML-UHFFFAOYSA-N,-1.852,165.17389,-24.33939,329.36407,4.54701,-493.78171,-0.11709,-0.04171,-493.80913,-0.12265,-0.04119,575.332910303,-607.05016,-0.13759,-0.07608
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3582,3722,Oc1c(O)c(O)c(O)c(c12)NC(O)=C(N2)O,MRJXKIOGDKWJLK-UHFFFAOYSA-N,-2.028,170.34305,-30.19658,337.63708,4.61491,-568.93529,-0.11445,-0.03601,-568.96874,-0.12255,-0.04286,678.899974277,-568.94323,-0.11286,-0.04017
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3584,3724,c1cc(O)cc(c12)NC(O)=C(N2)O,NDJKROHHBDKYIN-UHFFFAOYSA-N,-2.222,185.36726,-42.69466,358.87932,4.78924,-794.38805,-0.11254,-0.05455,-794.43776,-0.11887,-0.04368,1017.382603752,-2288.91226,-0.19179,-0.11704
3585,3725,c1c(O)cc(O)c(c12)NC=C(N2)O,NFHSPKOEABAIRC-UHFFFAOYSA-N,-2.359,165.20199,-12.11361,328.36545,4.53882,-517.79344,-0.12743,-0.04706,-517.80787,-0.12938,-0.05217,581.001659304,-869.55023,-0.10676,-0.05113
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3607,3747,Nc1ccc(N)c(c12)NC=C(N2)N,QNXBPIHKABIKMB-UHFFFAOYSA-N,-2.691,180.93417,-37.27606,354.34237,4.752,-719.2499,-0.13078,-0.0402,-719.29393,-0.14264,-0.04731,899.270053172,-3535.73982,-0.22418,-0.15809
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3612,3752,Fc1c(F)c(F)c(F)c(c12)NC=C(F)N2,REBVOULMOUMMMU-UHFFFAOYSA-N,-3.59,182.21792,-19.90571,354.30005,4.75166,-607.05747,-0.1358,-0.07562,-607.07921,-0.13929,-0.08449,758.639096648,-568.95401,-0.1142,-0.04
3613,3753,c1c(F)cc(F)c(c12)NC=CN2,RGKGBUQDTIVZOA-UHFFFAOYSA-N,-2.335,176.09594,-38.69669,346.58277,4.68832,-644.08876,-0.11304,-0.03698,-644.13257,-0.12138,-0.03789,777.320999361,-2288.91416,-0.18972,-0.12182
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3615,3755,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC(S(=O)(=O)O)=C(N2)S(=O)(=O)O,RKRAKQRGINOJAO-UHFFFAOYSA-N,-0.755,185.13183,-10.75117,360.06118,4.79894,-815.24132,-0.14634,-0.06317,-815.25392,-0.13995,-0.06038,891.166464234,-914.39325,-0.15061,-0.06398
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3617,3757,c1cccc(c12)NC=C(N2)C(=O)O,RRGNWFPLVAKPOK-UHFFFAOYSA-N,-2.481,167.57605,-18.04091,332.38485,4.5718,-473.94914,-0.13878,-0.03682,-473.9701,-0.14523,-0.04511,582.943392625,-493.80055,-0.11685,-0.0388
3618,3758,Oc1ccc(O)c(c12)NC(O)=C(N2)O,RXNDCEQQDKNWQC-UHFFFAOYSA-N,-1.918,179.40827,-12.4675,351.91582,4.73209,-716.09672,-0.14115,-0.05452,-716.11142,-0.13671,-0.05382,773.179361569,-2912.33359,-0.20038,-0.13663
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3621,3761,Nc1c(N)c(N)c(N)c(c12)NC=CN2,SDAAZRNAPSCPQS-UHFFFAOYSA-N,-2.966,180.98463,-41.06154,353.13885,4.74213,-719.24184,-0.11015,-0.03739,-719.28874,-0.12116,-0.03837,896.283579365,-719.26343,-0.1306,-0.03994
3622,3762,c1cccc(c12)NC(O)=C(N2)O,SRZOHEISLZASTO-UHFFFAOYSA-N,-2.055,245.0571,-30.94987,448.16014,5.52195,-1665.50045,-0.16579,-0.10238,-1665.53511,-0.15762,-0.09852,1712.925731432,-1172.24441,-0.16777,-0.11668
3623,3763,c1ccc(C(=O)O)c(c12)NC=CN2,TUNHNWRPAVVFOS-UHFFFAOYSA-N,-2.694,166.18905,-14.11329,330.96989,4.56019,-517.79339,-0.12628,-0.04324,-517.81029,-0.12696,-0.04749,571.947908607,-716.10379,-0.1394,-0.0592
3624,3764,c1c(O)cc(O)c(c12)NC(O)=CN2,TWJURYDLIZBLGS-UHFFFAOYSA-N,-2.373,178.55885,-10.73568,349.38096,4.71129,-716.09589,-0.14175,-0.05955,-716.10833,-0.13841,-0.05919,781.837469986,-639.84099,-0.13055,-0.03595
3625,3765,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)NC=CN2,TZUUQDAEEOQVPP-UHFFFAOYSA-N,-1.499,196.39948,-35.10344,377.25128,4.94001,-639.84884,-0.12262,-0.02942,-639.889,-0.1345,-0.02968,891.250130847,-568.93849,-0.11129,-0.04583
3626,3766,Fc1cc(F)c(F)c(c12)NC(F)=CN2,UDQNZXCDVBLIIL-UHFFFAOYSA-N,-3.446,181.28688,-40.79539,354.30278,4.75168,-719.23583,-0.10637,-0.03944,-719.27971,-0.11604,-0.03375,892.4780836,-607.05773,-0.13579,-0.07564
3627,3767,Nc1cc(N)c(N)c(c12)NC=C(N2)N,UDWWKGAHQGAXJZ-UHFFFAOYSA-N,-2.938,269.64927,-29.18515,476.46462,5.75424,-2288.91117,-0.18743,-0.12944,-2288.94543,-0.1712,-0.1203,2651.361428258,-644.10069,-0.11263,-0.0374
3628,3768,c1ccc(N)c(c12)NC=CN2,UMXDBXREGVJZQT-UHFFFAOYSA-N,-2.383,178.3738,-24.88787,349.76654,4.71445,-529.24241,-0.10381,-0.02324,-529.27179,-0.11301,-0.03042,671.906275886,-1172.23733,-0.16637,-0.11208
3629,3769,c1c(F)cc(F)c(c12)NC(F)=CN2,UTBONEBGGXBZKS-UHFFFAOYSA-N,-2.883,185.65296,-12.48522,361.09867,4.80745,-815.23542,-0.14519,-0.05624,-815.25032,-0.13773,-0.05321,886.994209586,-815.25283,-0.14571,-0.06252
3630,3770,Fc1cc(F)c(F)c(c12)NC=C(F)N2,UVPXJWPUVWTDGB-UHFFFAOYSA-N,-3.336,208.24369,-31.56039,396.22784,5.09575,-795.46049,-0.14958,-0.08877,-795.49406,-0.14902,-0.09338,1052.733105902,-639.84905,-0.12964,-0.02867
3631,3771,c1c(O)c(O)cc(c12)NC=CN2,VFMFTBJSTZTHBT-UHFFFAOYSA-N,-2.097,282.05942,-32.23662,502.67622,5.96935,-2288.92349,-0.19304,-0.11938,-2288.96063,-0.17568,-0.10389,2508.144006233,-473.94896,-0.13875,-0.03681
3632,3772,Oc1cc(O)c(O)c(c12)NC=C(N2)O,VFUWPSUGZIIAJP-UHFFFAOYSA-N,-1.686,169.64323,-24.72227,335.54789,4.59776,-568.94464,-0.1145,-0.03248,-568.97302,-0.12244,-0.04178,682.194531882,-716.1066,-0.14061,-0.0541
3633,3773,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC=CN2,VIGVKUHNWIFDFZ-UHFFFAOYSA-N,-0.923,175.6801,-35.23703,345.29421,4.67775,-644.08909,-0.1121,-0.03892,-644.12914,-0.12094,-0.03642,780.69217835,-815.25357,-0.14682,-0.06182
3634,3774,c1cc(F)cc(c12)NC=CN2,VJRDQMWIUAFLJT-UHFFFAOYSA-N,-2.272,290.56087,-39.48688,513.45183,6.05778,-2288.91562,-0.18765,-0.11834,-2288.9602,-0.1771,-0.10884,2499.694089316,-568.95195,-0.11264,-0.03135
3635,3775,Fc1ccc(F)c(c12)NC=C(F)N2,VLPLATPQBWDBQQ-UHFFFAOYSA-N,-2.961,228.91172,-41.04573,422.68734,5.3129,-983.85542,-0.16744,-0.11891,-983.89958,-0.16759,-0.11848,1409.818001944,-719.25416,-0.10983,-0.03758
3636,3776,c1c(N)c(N)c(N)c(c12)NC(N)=CN2,VMBTVCIKAKBODA-UHFFFAOYSA-N,-2.899,272.57531,-49.75433,483.75396,5.81406,-1360.66089,-0.19528,-0.14411,-1360.71058,-0.18921,-0.14267,2234.481496366,-1665.50036,-0.1658,-0.10236
3637,3777,c1cc(O)c(O)c(c12)NC(O)=C(N2)O,VPJDNDAGXJOPTO-UHFFFAOYSA-N,-2.059,232.73938,-37.295,434.74328,5.41184,-983.86267,-0.17605,-0.13471,-983.90138,-0.16886,-0.13223,1377.02685331,-517.801,-0.12613,-0.04343
3638,3778,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC=CN2,VQEZWWYGNPCRAL-UHFFFAOYSA-N,-0.955,178.74953,-26.00993,348.52817,4.70429,-719.25622,-0.15071,-0.04288,-719.28869,-0.15624,-0.04333,909.900110115,-716.10593,-0.14124,-0.05912
3639,3779,c1c(N)c(N)cc(c12)NC=CN2,VUYNUYHHUQKNKO-UHFFFAOYSA-N,-2.53,181.03562,-41.18645,353.80113,4.74756,-719.2401,-0.10758,-0.03795,-719.28711,-0.1192,-0.03942,896.338257476,-639.84863,-0.12259,-0.02939
3640,3780,c1c(F)c(F)c(F)c(c12)NC(F)=CN2,WDILXAODCOHFQO-UHFFFAOYSA-N,-3.359,172.39618,-12.0698,340.46406,4.63811,-616.94255,-0.13467,-0.05041,-616.95659,-0.13396,-0.05277,674.26996299,-719.24988,-0.1059,-0.03987
3641,3781,O=C(O)c(c1)cc(C(=O)O)c(c12)NC=CN2,WFOBFOJNMUDFRQ-UHFFFAOYSA-N,-2.238,179.48697,-25.4765,353.64733,4.7463,-529.24738,-0.12337,-0.03048,-529.27822,-0.13474,-0.04141,666.882088205,-2288.91109,-0.18744,-0.12941
3642,3782,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC=C(N2)S(=O)(=O)O,WGGNSVQSDAAUJL-UHFFFAOYSA-N,-0.515,181.80727,-45.12758,356.20577,4.7673,-719.23518,-0.10644,-0.04033,-719.28424,-0.11604,-0.03536,887.241376373,-529.24228,-0.10384,-0.02329
3643,3783,c1cc(O)c(O)c(c12)NC=CN2,WHBSLWYPOJDNQG-UHFFFAOYSA-N,-2.303,170.94397,-32.68761,339.03152,4.62635,-568.93338,-0.11548,-0.04056,-568.97071,-0.12152,-0.03834,666.911930408,-815.24716,-0.14445,-0.05578
3644,3784,c1cc(O)c(O)c(c12)NC=C(N2)O,WILKBSQRPIEPLF-UHFFFAOYSA-N,-2.362,379.20263,-34.24572,653.54414,7.20749,-4159.14295,-0.22513,-0.1758,-4159.18146,-0.20697,-0.16086,5869.310778743,-795.46064,-0.14952,-0.08876
3645,3785,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC=C(N2)S(=O)(=O)O,WNFMBWGXCNBSHD-UHFFFAOYSA-N,-0.74,186.67204,-48.19378,362.21315,4.8166,-794.38875,-0.10407,-0.03965,-794.44119,-0.11604,-0.03519,1012.9437368,-2288.92346,-0.19305,-0.1194
3646,3786,c1cc(C(=O)O)c(C(=O)O)c(c12)NC(=CN2)C(=O)O,WQWMEJNRBHYKBQ-UHFFFAOYSA-N,-1.668,232.06163,-44.33454,431.81358,5.38779,-983.85291,-0.17491,-0.1234,-983.90016,-0.16595,-0.1229,1370.508105299,-568.95586,-0.11425,-0.03227
3647,3787,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)NC(C(=O)O)=C(N2)C(=O)O,WVSSAAFQMKFBDQ-UHFFFAOYSA-N,-1.59,192.04488,-10.54734,370.5772,4.88524,-914.38337,-0.15304,-0.06675,-914.39549,-0.14473,-0.06154,1006.898352099,-644.10105,-0.11172,-0.03936
3648,3788,c1cc(C(=O)O)cc(c12)NC(C(=O)O)=C(N2)C(=O)O,WWTDKSOAFCTGRE-UHFFFAOYSA-N,-1.78,356.37568,-35.5004,589.75493,6.68398,-3535.75492,-0.22012,-0.15301,-3535.79468,-0.20349,-0.13731,4577.078867431,-2288.9156,-0.18765,-0.11835
3649,3789,Oc1c(O)c(O)c(O)c(c12)NC=CN2,XCOCIUFTHCSGIM-UHFFFAOYSA-N,-1.816,205.95496,-26.88796,392.28907,5.06343,-1042.07144,-0.14675,-0.07613,-1042.10343,-0.13898,-0.07629,1003.668942232,-983.85562,-0.16744,-0.11891
3650,3790,Oc1cc(O)c(O)c(c12)NC(O)=CN2,XGGWREDKXYOLQA-UHFFFAOYSA-N,-1.661,178.06915,-23.46954,349.69485,4.71386,-529.25027,-0.13067,-0.0309,-529.27766,-0.13968,-0.04101,677.005033842,-1360.66145,-0.19528,-0.14419
3651,3791,c1ccc(F)c(c12)NC=C(F)N2,XIDWEURBARIVID-UHFFFAOYSA-N,-2.65,198.62944,-37.35774,382.11951,4.97997,-639.84833,-0.12456,-0.03684,-639.89048,-0.13686,-0.03027,886.324405833,-983.86292,-0.1761,-0.13477
3652,3792,c1cc(N)cc(c12)NC=C(N2)N,XJONFIFVACQXSF-UHFFFAOYSA-N,-2.482,234.90337,-39.70098,438.87182,5.44572,-983.86558,-0.16275,-0.11228,-983.90574,-0.16124,-0.11388,1373.233009973,-719.26923,-0.15012,-0.04308
3653,3793,c1c(O)cc(O)c(c12)NC(O)=C(N2)O,XPHAOOFVQOBTIJ-UHFFFAOYSA-N,-2.07,248.82791,-35.27067,456.65791,5.59169,-1665.49563,-0.16568,-0.09843,-1665.53664,-0.15311,-0.09166,1695.427203906,-719.25274,-0.10721,-0.03806
3654,3794,c1cc(O)cc(c12)NC=C(N2)O,XYDIYRLUGFWRQO-UHFFFAOYSA-N,-2.129,174.95797,-31.56676,343.43048,4.66245,-644.09692,-0.11168,-0.03558,-644.13333,-0.1221,-0.04385,790.879714619,-616.95164,-0.1342,-0.05012
3655,3795,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(S(=O)(=O)O)=C(N2)S(=O)(=O)O,XYMWSKNTZZMPMF-UHFFFAOYSA-N,-0.661,202.1445,-22.38683,384.39793,4.99866,-1042.07408,-0.14426,-0.07315,-1042.10018,-0.14092,-0.07585,1039.833697358,-529.2472,-0.12331,-0.03043
3656,3796,Oc1cc(O)c(O)c(c12)NC(O)=C(N2)O,YIQNBEBNSLDJHM-UHFFFAOYSA-N,-1.895,179.00868,-12.30758,350.60998,4.72137,-716.09047,-0.14045,-0.05342,-716.10503,-0.1362,-0.05295,776.280248584,-719.248,-0.10595,-0.04071
3657,3798,Fc1cc(F)c(F)c(c12)NC(F)=C(F)N2,YOROUJAHKWKHKU-UHFFFAOYSA-N,-3.952,187.07583,-9.07839,365.86361,4.84656,-494.79004,-0.21364,-0.08905,-494.79626,-0.22726,-0.09781,606.495442077,-4159.14294,-0.22502,-0.17587
3658,3799,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(S(=O)(=O)O)=C(N2)S(=O)(=O)O,YOZYEMZXLQAVDO-UHFFFAOYSA-N,-0.72,282.67795,-30.35228,512.85729,6.0529,-1741.62333,-0.24639,-0.13343,-1741.65242,-0.24288,-0.12867,1851.54255842,-794.40168,-0.10358,-0.03967
3659,3800,c1cc(S(=O)(=O)O)cc(c12)NC=CN2,YRAWSKPLGQWPPV-UHFFFAOYSA-N,-2.194,194.05459,-9.24006,377.99864,4.94615,-593.94845,-0.22246,-0.09543,-593.95444,-0.23231,-0.10154,699.599839066,-983.85326,-0.17496,-0.12338
3660,3801,c1ccc(N)c(c12)NC=C(N2)N,YXZANVOZEZVZOE-UHFFFAOYSA-N,-2.403,214.22901,-44.86103,409.40943,5.20393,-870.58997,-0.18303,-0.07418,-870.63831,-0.19392,-0.08659,1144.915871356,-914.39568,-0.15218,-0.10326
3661,3802,c1c(N)cc(N)c(c12)NC(N)=C(N2)N,ZCJNLLJDAIBANZ-UHFFFAOYSA-N,-2.755,236.39141,-30.47977,440.32431,5.45764,-871.57241,-0.22802,-0.11653,-871.59907,-0.23991,-0.12243,1219.352622304,-3535.75489,-0.22018,-0.15306
3662,3803,O=C(O)c(c1)cc(C(=O)O)c(c12)NC=C(N2)C(=O)O,ZEUNCGVSLSGZKP-UHFFFAOYSA-N,-1.645,211.01357,-36.49696,401.69668,5.14063,-870.6036,-0.19039,-0.08137,-870.64054,-0.20027,-0.09014,1173.583480485,-1042.07148,-0.14674,-0.07611
3663,3804,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)NC=CN2,ZJSGQHGCFHIVNS-UHFFFAOYSA-N,-1.12,206.29579,-32.19862,395.33682,5.08844,-795.44076,-0.18993,-0.0839,-795.47323,-0.19988,-0.09356,1052.551439603,-529.25018,-0.13069,-0.03092
3664,3805,Oc1cc(O)c(O)c(c12)NC=CN2,ZMJVJRPPBDYSHZ-UHFFFAOYSA-N,-2.201,282.57365,-48.65867,502.23114,5.9657,-1248.35701,-0.23231,-0.13171,-1248.40089,-0.24134,-0.13782,2004.456471093,-639.84817,-0.12452,-0.03681
3665,3806,c1ccc(S(=O)(=O)O)c(c12)NC=CN2,ZQANHXFRJRFGGY-UHFFFAOYSA-N,-2.049,240.12207,-38.79376,442.18629,5.47292,-826.62777,-0.14741,-0.06024,-826.67112,-0.16428,-0.0751,1305.113567226,-983.86589,-0.16269,-0.11229
3666,3807,c1cc(F)c(F)c(c12)NC=C(F)N2,ZWPFCYSZIVSOPJ-UHFFFAOYSA-N,-2.966,232.2395,-36.05117,433.34593,5.40037,-771.31635,-0.15882,-0.05551,-771.35527,-0.17231,-0.07058,1157.299265906,-1665.49564,-0.16569,-0.09843
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3668,3810,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncccc2,AAECRDJHRNDMDV-UHFFFAOYSA-N,-0.199,240.42578,-38.64053,443.41842,5.48303,-826.62489,-0.14109,-0.05643,-826.66735,-0.15739,-0.07119,1300.082163148,-716.10042,-0.13999,-0.05299
3669,3812,Oc1c(O)nc(cc1O)-c2nc(O)c(O)cc2,AELCALFFJQAESV-UHFFFAOYSA-N,-1.626,260.36594,-36.45406,480.55074,5.78777,-1059.97125,-0.23559,-0.14425,-1060.00363,-0.24616,-0.14431,1526.242585188,-494.79005,-0.21368,-0.08907
3670,3813,O=C(O)c1cccnc1-c2nccc(c2)C(=O)O,AFHLHDNGQLTXFH-UHFFFAOYSA-N,-2.175,205.12454,-14.13962,394.50362,5.0816,-792.23068,-0.22531,-0.09609,-792.24237,-0.23935,-0.10229,926.761208481,-1741.62391,-0.24647,-0.13345
3671,3814,Oc1c(O)nc(cc1O)-c2nccc(O)c2O,AFMUJUJNUNLCEH-UHFFFAOYSA-N,-1.789,218.70316,-37.95044,412.2103,5.22691,-1020.93151,-0.18221,-0.07966,-1020.97017,-0.19008,-0.08603,1450.0962404,-593.94844,-0.22254,-0.09547
3672,3815,Oc1c(O)nc(cc1O)-c2ncccc2O,AGEMTPWAKYZXGJ-UHFFFAOYSA-N,-1.717,297.43566,-25.40597,515.65994,6.0759,-2365.05117,-0.26331,-0.14938,-2365.07457,-0.25806,-0.13865,2842.519673615,-870.59,-0.18303,-0.07421
3673,3816,O=C(O)c(n1)cccc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,AHJJRMOSBMYOKS-UHFFFAOYSA-N,-2.18,259.08395,-19.78105,465.39869,5.66342,-1741.61513,-0.24003,-0.13215,-1741.63248,-0.24408,-0.13049,1999.191606686,-871.57285,-0.22803,-0.1165
3674,3817,c1c(N)nc(c(N)c1N)-c2nc(N)cc(N)c2N,AHLSQFSAUUKAEC-UHFFFAOYSA-N,-3.334,327.24202,-68.92695,569.49989,6.51776,-1625.12584,-0.24035,-0.14133,-1625.19027,-0.25197,-0.14556,2904.858140543,-870.60363,-0.19039,-0.08136
3675,3818,Nc1cnc(c(N)c1N)-c2nc(N)c(N)cc2,AIAZJRYTNKZOOR-UHFFFAOYSA-N,-3.594,204.66115,-33.17001,394.99875,5.08566,-720.27439,-0.1991,-0.08106,-720.30822,-0.20889,-0.09182,904.800808573,-795.44096,-0.18988,-0.08386
3676,3819,Nc1c(N)nc(cc1N)-c2nc(N)c(N)c(c2)N,AIEDRAHLVATRRP-UHFFFAOYSA-N,-3.293,226.13874,-35.84019,426.55989,5.34468,-716.01316,-0.16159,-0.05681,-716.05119,-0.17542,-0.074,1018.333810182,-1248.35744,-0.23234,-0.13175
3677,3820,n1ccccc1-c2nc(N)c(N)cc2N,AIRNBDJNBBVQMV-UHFFFAOYSA-N,-2.469,225.3964,-12.42327,427.59924,5.35321,-1089.70182,-0.2416,-0.11758,-1089.71113,-0.23825,-0.11534,1280.071417767,-826.62812,-0.14741,-0.06025
3678,3821,c1c(N)nc(c(N)c1N)-c2nc(N)c(N)cc2N,AIUZPXZNOMDWQD-UHFFFAOYSA-N,-3.45,204.96106,-19.31789,392.4573,5.06481,-605.4007,-0.16661,-0.06866,-605.4201,-0.17857,-0.08164,812.654625202,-771.31662,-0.1588,-0.05548
3679,3822,c1c(O)nc(c(O)c1O)-c2ncc(O)c(c2)O,AJSVAPWSEURBEH-UHFFFAOYSA-N,-2.071,239.37245,-40.97653,441.43771,5.46678,-826.61858,-0.14657,-0.05277,-826.66049,-0.1623,-0.06802,1298.414243256,-826.62702,-0.15288,-0.04907
3680,3823,O=C(O)c1cc(ncc1)-c2ncc(C(=O)O)c(c2)C(=O)O,AJYXHCSNKJDGNZ-UHFFFAOYSA-N,-2.225,207.84267,-8.77722,399.66672,5.12397,-792.25062,-0.22817,-0.10049,-792.25547,-0.22876,-0.10201,898.257735498,-660.71015,-0.15638,-0.06798
3681,3824,n1ccccc1-c2ncc(F)c(F)c2F,ANKBJELSLJWFIG-UHFFFAOYSA-N,-2.918,212.6874,-23.69493,403.00901,5.1514,-660.70459,-0.17398,-0.07002,-660.72836,-0.18717,-0.08206,930.96439644,-826.62537,-0.14106,-0.0564
3682,3825,Oc1c(O)nc(c(O)c1O)-c2ncc(O)c(O)c2O,AOPCGHJLDMYOBZ-UHFFFAOYSA-N,-1.986,333.13954,-40.94201,575.30402,6.56539,-2365.03989,-0.27251,-0.1468,-2365.08174,-0.2602,-0.13295,2613.602230751,-870.60681,-0.18264,-0.08412
3683,3826,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncccc2S(=O)(=O)O,AOPNVYRYQBHCFD-UHFFFAOYSA-N,-0.487,354.68761,-35.80403,595.20654,6.72872,-2988.44961,-0.27763,-0.17108,-2988.4841,-0.26601,-0.15497,3668.863332479,-1059.97132,-0.2358,-0.1443
3684,3827,O=S(=O)(O)c1c(S(=O)(=O)O)c(ncc1)-c2ncccc2,AOWQQNPFKSPSHF-UHFFFAOYSA-N,-0.095,351.6609,-44.86761,603.54774,6.79718,-2988.45395,-0.29021,-0.17238,-2988.50023,-0.28098,-0.15516,3669.366504361,-792.23063,-0.22534,-0.09611
3685,3828,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,APQDKELSPCSJEO-UHFFFAOYSA-N,-1.971,212.70549,-13.89444,408.27991,5.19466,-891.40219,-0.23233,-0.10507,-891.41373,-0.23327,-0.10726,1025.396749104,-1020.93149,-0.18222,-0.07966
3686,3829,c1c(O)nc(cc1O)-c2ncc(O)cc2,APSRGZZHQSNJAI-UHFFFAOYSA-N,-1.693,209.0485,-39.6842,401.41299,5.1383,-795.4255,-0.18604,-0.07426,-795.46682,-0.19687,-0.08595,1021.248776829,-2365.05122,-0.26321,-0.14932
3687,3830,Nc1cnc(cc1N)-c2nc(N)c(N)cc2,ARYDJKNUDOQGQL-UHFFFAOYSA-N,-2.874,264.90232,-39.02141,486.26897,5.8347,-1059.96858,-0.23369,-0.12763,-1060.00315,-0.24167,-0.13155,1541.373816582,-1741.6158,-0.2401,-0.1321
3688,3831,n1c(F)c(F)ccc1-c2nc(F)c(F)c(F)c2F,ASWAWSGPAMOQTJ-UHFFFAOYSA-N,-3.441,225.21693,-12.41584,427.34903,5.35115,-1089.69341,-0.2456,-0.11393,-1089.70225,-0.24299,-0.11287,1277.305313879,-1625.12629,-0.24036,-0.14132
3689,3832,Nc1cccnc1-c2ncc(N)cc2,AVKQMWZBOCLCNT-UHFFFAOYSA-N,-1.988,344.40386,-35.7071,588.74908,6.67573,-2988.46202,-0.27775,-0.1649,-2988.49645,-0.2691,-0.14977,3678.656139962,-720.27502,-0.19909,-0.08107
3690,3833,Nc1cc(N)cnc1-c2nc(N)c(N)c(N)c2N,AVTIXOUMQJBPEO-UHFFFAOYSA-N,-3.429,198.78751,-21.31792,380.4511,4.96627,-720.29745,-0.18998,-0.09998,-720.31724,-0.19755,-0.10317,950.866805855,-716.01323,-0.16158,-0.05681
3691,3834,n1cc(F)ccc1-c2ncc(F)c(F)c2,AWBYNJCTXKOUAP-UHFFFAOYSA-N,-3.08,214.63865,-8.72696,409.89639,5.20792,-891.41921,-0.23602,-0.11436,-891.42397,-0.23397,-0.11255,1024.612614527,-1089.70182,-0.24161,-0.11761
3692,3835,n1ccccc1-c2ncc(N)c(N)c2N,AWDROUDUMYYBLG-UHFFFAOYSA-N,-2.516,234.07264,-27.27079,439.52664,5.45109,-871.5755,-0.23125,-0.13848,-871.59929,-0.23885,-0.1413,1203.804560377,-605.40071,-0.16663,-0.06866
3693,3836,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2,AWZDWPVMZYTJEF-UHFFFAOYSA-N,-0.499,212.10861,-22.20806,400.83052,5.13352,-660.70882,-0.15751,-0.06523,-660.7306,-0.17036,-0.07775,935.980957368,-826.61881,-0.14656,-0.05277
3694,3837,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2,AXCGTVWMWCEPJO-UHFFFAOYSA-N,-0.492,212.53659,-38.4481,403.73336,5.15735,-870.6071,-0.17983,-0.08619,-870.64698,-0.19294,-0.09523,1168.215063743,-792.2506,-0.22819,-0.10052
3695,3838,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,AYKUUZZEOLXBSR-UHFFFAOYSA-N,-0.379,309.12417,-58.31452,543.08902,6.30101,-1436.75119,-0.2377,-0.13602,-1436.80409,-0.24771,-0.13995,2411.830159286,-660.70465,-0.174,-0.07002
3696,3839,Fc1cc(F)cnc1-c2nc(F)c(F)cc2,AZRPQNOLKFFECC-UHFFFAOYSA-N,-3.283,227.71896,-7.66179,431.19544,5.38272,-1089.71661,-0.24332,-0.12174,-1089.71949,-0.23756,-0.11621,1262.891658128,-2365.0399,-0.27249,-0.14682
3697,3840,n1c(O)c(O)ccc1-c2ncc(O)c(c2)O,BBIFYNSBGAXMCT-UHFFFAOYSA-N,-1.77,201.19112,-27.32677,386.65957,5.01722,-720.28006,-0.18998,-0.08569,-720.30757,-0.19998,-0.09413,933.481218631,-2988.44969,-0.27764,-0.1711
3698,3841,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)c(cc2)C(=O)O,BBQQCDUXSVUWGE-UHFFFAOYSA-N,-2.126,258.96248,-26.78875,460.55085,5.62363,-1741.63551,-0.26664,-0.14309,-1741.66202,-0.26481,-0.13108,1992.917598947,-2988.45397,-0.29011,-0.17237
3699,3842,Fc1cnc(c(F)c1F)-c2nc(F)c(F)c(F)c2,BCAOMFHSBMPZHH-UHFFFAOYSA-N,-3.391,204.95229,-18.6366,391.18633,5.05438,-605.40835,-0.17324,-0.07682,-605.42685,-0.18419,-0.089,820.60942227,-891.40216,-0.23232,-0.10506
3700,3843,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,BCONURAOCQIIII-UHFFFAOYSA-N,-0.521,233.43225,-37.3197,435.8366,5.42081,-771.31936,-0.15003,-0.05691,-771.35995,-0.17005,-0.07337,1154.931242274,-795.42596,-0.186,-0.0742
3701,3844,Oc1ccc(O)nc1-c2ncccc2O,BDMZRIZYXNFSHH-UHFFFAOYSA-N,-1.98,282.712,-49.38874,509.71054,6.02708,-1248.3513,-0.23494,-0.13302,-1248.39616,-0.24558,-0.13728,1984.258609202,-1059.96861,-0.23368,-0.12763
3702,3845,n1c(F)cccc1-c2nc(F)c(F)c(F)c2,BESQJUZYMXKBTE-UHFFFAOYSA-N,-3.166,249.0855,-38.0528,455.22255,5.57991,-1059.95699,-0.23332,-0.13238,-1059.98983,-0.25458,-0.13289,1654.662611513,-1089.69334,-0.2456,-0.11397
3703,3846,n1ccccc1-c2ncc(C(=O)O)c(c2)C(=O)O,BFGXMICQYOLDDW-UHFFFAOYSA-N,-2.156,195.91436,-19.11468,378.28368,4.94849,-645.12831,-0.20131,-0.09553,-645.14533,-0.20987,-0.10124,824.847020245,-2988.46205,-0.27776,-0.16494
3704,3847,Nc1cccnc1-c2ncc(N)cc2N,BHPBBWNHSRTADO-UHFFFAOYSA-N,-2.593,214.32383,-8.32204,409.72984,5.20656,-891.4012,-0.23494,-0.1058,-891.40523,-0.23344,-0.10524,1011.213003236,-720.29798,-0.18997,-0.09994
3705,3848,Oc1c(O)nc(cc1O)-c2nc(O)ccc2O,BHSVMJJJQUGMDP-UHFFFAOYSA-N,-1.65,201.72559,-29.50108,388.55624,5.03279,-720.2725,-0.18723,-0.08209,-720.30233,-0.19789,-0.08898,918.231920133,-891.4192,-0.23607,-0.11441
3706,3849,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,BIQPNCRYSONFMM-UHFFFAOYSA-N,-2.129,302.78049,-32.02062,529.3552,6.1883,-2365.02903,-0.25481,-0.14641,-2365.05966,-0.26192,-0.1355,2783.745400711,-871.57598,-0.23119,-0.13844
3707,3850,Fc1c(F)nc(cc1F)-c2nc(F)c(F)c(F)c2,BJCKTLRLJMSWMQ-UHFFFAOYSA-N,-3.224,301.88862,-60.83826,537.56136,6.25564,-1436.73788,-0.237,-0.13648,-1436.79261,-0.25853,-0.13614,2454.418941592,-660.70888,-0.1575,-0.06523
3708,3851,n1c(O)c(O)ccc1-c2ncccc2O,BNSSOOVREDVHSH-UHFFFAOYSA-N,-2.146,322.3168,-69.94044,559.90156,6.43898,-1625.11751,-0.23498,-0.13897,-1625.18225,-0.25886,-0.14551,3002.727479173,-870.60712,-0.17981,-0.08618
3709,3852,O=S(=O)(O)c1cccnc1-c2ncccc2S(=O)(=O)O,BOCUDQBNCHRCON-UHFFFAOYSA-N,-0.526,387.09807,-36.14729,643.59995,7.12588,-3611.866,-0.28752,-0.18202,-3611.90133,-0.27565,-0.16247,4671.813777087,-1436.75172,-0.23766,-0.13604
3710,3853,Nc1cccnc1-c2nc(N)ccc2,BOHQBUMEGKVNQZ-UHFFFAOYSA-N,-2.123,199.02695,-15.32119,387.19518,5.02162,-693.0963,-0.22232,-0.09971,-693.11045,-0.23397,-0.10583,815.102673801,-1089.71662,-0.24334,-0.12178
3711,3854,Nc1cnc(cc1N)-c2nc(N)cc(N)c2N,BOVOCTWFFZYEBP-UHFFFAOYSA-N,-3.505,224.7843,-12.5927,428.76398,5.36277,-1089.70897,-0.24032,-0.11426,-1089.71848,-0.23864,-0.11263,1292.060876904,-720.28058,-0.18993,-0.08566
3712,3855,O=C(O)c1cc(ncc1)-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,BPBIFEKJBPICNB-UHFFFAOYSA-N,-2.083,210.9903,-13.67126,407.11926,5.18513,-891.39868,-0.23537,-0.1031,-891.40997,-0.23843,-0.1066,1054.504696218,-1741.63585,-0.26666,-0.14312
3713,3856,O=C(O)c1cccnc1-c2nccc(C(=O)O)c2C(=O)O,BQWMEHAWQSBGNF-UHFFFAOYSA-N,-2.317,208.40769,-9.56054,400.62462,5.13183,-792.27709,-0.23619,-0.11272,-792.28314,-0.23558,-0.11257,907.189480252,-605.40833,-0.17327,-0.07684
3714,3857,n1c(O)cccc1-c2ncccc2O,BQXOBIFBAARUCI-UHFFFAOYSA-N,-2.009,214.08695,-24.45522,405.25986,5.16987,-660.71082,-0.16355,-0.06766,-660.73597,-0.17445,-0.08158,927.725260721,-771.31973,-0.14999,-0.05698
3715,3858,Fc1cnc(cc1F)-c2ncc(F)c(F)c2,BRMLFXPCHBEQDZ-UHFFFAOYSA-N,-3.222,205.91531,-15.42963,398.69024,5.11596,-792.25379,-0.23227,-0.10588,-792.26737,-0.23802,-0.10922,919.181153805,-1248.35178,-0.23491,-0.13299
3716,3859,Oc1cc(O)cnc1-c2ncc(O)cc2,BSXFFAKZBJLAHL-UHFFFAOYSA-N,-1.795,205.91734,-31.51434,393.69739,5.07498,-795.44268,-0.19054,-0.08526,-795.47463,-0.20044,-0.09153,1050.568479096,-1059.95708,-0.23341,-0.13239
3717,3860,O=S(=O)(O)c1c(S(=O)(=O)O)c(ncc1)-c2nccc(c2)S(=O)(=O)O,BTLUWRRSGWVJAT-UHFFFAOYSA-N,-0.436,214.91751,-24.42911,407.82462,5.19092,-660.71511,-0.16816,-0.06937,-660.74223,-0.18246,-0.08495,927.196010453,-645.12836,-0.20134,-0.09557
3718,3861,O=C(O)c1cc(C(=O)O)cnc1-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,BTNOYJOCZIVNAS-UHFFFAOYSA-N,-2.064,271.74491,-30.10947,492.42077,5.88518,-1741.62948,-0.25392,-0.13991,-1741.65892,-0.25248,-0.12985,1890.997871506,-891.40117,-0.23496,-0.10582
3719,3862,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,BTTRFGXBUCBVPC-UHFFFAOYSA-N,-2.174,230.33829,-31.11135,427.75395,5.35448,-771.3159,-0.14728,-0.06226,-771.35089,-0.16319,-0.07644,1175.614772614,-720.27285,-0.18723,-0.08211
3720,3863,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(cc2)S(=O)(=O)O,BUWRBEGGILFZRJ-UHFFFAOYSA-N,-0.51,307.43043,-59.83526,544.29162,6.31088,-1436.73724,-0.23972,-0.13277,-1436.79216,-0.24793,-0.13837,2444.354742161,-2365.02907,-0.2548,-0.14641
3721,3864,n1ccccc1-c2nc(F)ccc2F,BVIDVAGECHREJP-UHFFFAOYSA-N,-2.365,219.98737,-25.27352,412.31126,5.22774,-716.01182,-0.16109,-0.06464,-716.03786,-0.17449,-0.07739,1057.727631858,-1436.73813,-0.23702,-0.13648
3722,3865,Fc1cc(F)c(F)nc1-c2nc(F)c(F)cc2F,BVUWZAGRWHUYBU-UHFFFAOYSA-N,-3.332,219.39513,-13.53412,418.98372,5.2825,-990.55992,-0.23498,-0.1138,-990.57103,-0.23341,-0.11296,1148.276540335,-1625.11787,-0.23505,-0.13898
3723,3866,Fc1cccnc1-c2nc(F)c(F)cc2F,BWEAGFYXKSQNTQ-UHFFFAOYSA-N,-3.173,231.56457,-35.35083,431.03477,5.3814,-771.31582,-0.14075,-0.05386,-771.35304,-0.15658,-0.06904,1166.31764679,-3611.86592,-0.28756,-0.18204
3724,3867,n1c(F)cccc1-c2nc(F)cc(F)c2,BWKANOYVQDFSEX-UHFFFAOYSA-N,-2.695,371.35097,-35.10963,619.25037,6.92605,-3611.85414,-0.28596,-0.17163,-3611.88826,-0.27585,-0.15506,4838.044818528,-693.09624,-0.22239,-0.09973
3725,3868,Nc1cccnc1-c2nc(N)c(N)cc2,BXIINWMZLGMVCK-UHFFFAOYSA-N,-2.54,240.95014,-29.21518,448.07225,5.52123,-871.58095,-0.22816,-0.12196,-871.60599,-0.23731,-0.13049,1192.664381448,-1089.70895,-0.24035,-0.11431
3726,3869,c1cnc(cc1F)-c2nc(F)ccc2F,BZROJQHKIWVBTQ-UHFFFAOYSA-N,-2.799,228.47792,-38.19976,431.05671,5.38158,-716.02636,-0.17442,-0.0618,-716.06791,-0.19184,-0.08108,1020.727655349,-891.39867,-0.23539,-0.10311
3727,3870,n1c(O)c(O)ccc1-c2nccc(O)c2O,CBJRCYCYOAGRRW-UHFFFAOYSA-N,-1.896,200.71306,-8.64468,387.78479,5.02646,-693.0956,-0.22711,-0.09754,-693.10061,-0.23037,-0.10155,801.179782951,-792.27704,-0.23622,-0.11276
3728,3871,Nc1cccnc1-c2nc(N)cc(c2)N,CCLHYERZMXKTCT-UHFFFAOYSA-N,-2.397,201.46503,-28.94822,388.34703,5.03107,-720.27758,-0.19287,-0.08412,-720.30731,-0.20564,-0.0932,922.229023394,-660.71086,-0.16355,-0.06772
3729,3872,O=S(=O)(O)c1cc(ncc1)-c2ncccc2S(=O)(=O)O,CCNDSPBXENLVJD-UHFFFAOYSA-N,-0.881,416.19133,-36.73415,695.92819,7.55533,-4235.2824,-0.29461,-0.19274,-4235.31842,-0.2852,-0.17293,5968.237247227,-792.2537,-0.23219,-0.10589
3730,3873,Nc1cnc(c(N)c1N)-c2nc(N)ccc2N,CCPUANWZILVDCC-UHFFFAOYSA-N,-3.611,214.22088,-36.89191,405.67322,5.17327,-945.7691,-0.18059,-0.08444,-945.80738,-0.18904,-0.09028,1312.810045719,-795.44297,-0.19052,-0.08526
3731,3874,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,CEDDDEJVTSADDY-UHFFFAOYSA-N,-2.165,351.48104,-35.33888,605.30775,6.81162,-2988.44741,-0.27185,-0.17158,-2988.48213,-0.2608,-0.15746,3603.239584861,-660.71515,-0.16815,-0.06937
3732,3875,Nc1cccnc1-c2ncc(N)c(N)c2N,CERIRYHXLXOXQM-UHFFFAOYSA-N,-3.225,203.45692,-24.48848,388.33789,5.031,-795.46114,-0.19091,-0.09791,-795.48433,-0.19742,-0.10067,1071.335146022,-1741.6298,-0.254,-0.13992
3733,3876,n1c(F)c(F)ccc1-c2nc(F)c(F)cc2F,CEWUMRUGOLGAPZ-UHFFFAOYSA-N,-3.234,217.17171,-42.3754,410.82901,5.21558,-945.77022,-0.18133,-0.08346,-945.81399,-0.19368,-0.09155,1296.305393245,-771.31641,-0.14727,-0.06221
3734,3877,Nc1cc(N)cnc1-c2nc(N)c(N)cc2N,CKECPSOALDELFU-UHFFFAOYSA-N,-3.488,202.18353,-28.04957,388.54186,5.03267,-720.28261,-0.18137,-0.08907,-720.31019,-0.19493,-0.09571,923.169476082,-1436.73764,-0.23967,-0.13273
3735,3878,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,CKQRNAWAXXACIK-UHFFFAOYSA-N,-0.553,207.41239,-33.7167,396.15209,5.09513,-795.44659,-0.17931,-0.08763,-795.48125,-0.19273,-0.09566,1044.386613719,-716.01188,-0.16109,-0.06463
3736,3879,n1ccccc1-c2nc(C(=O)O)cc(c2)C(=O)O,CMGRVXQMJNZUSK-UHFFFAOYSA-N,-2.125,250.7653,-46.44462,460.95486,5.62695,-881.92762,-0.14902,-0.04809,-881.97759,-0.16534,-0.06543,1415.472520265,-990.55991,-0.235,-0.11381
3737,3880,c1c(N)nc(cc1N)-c2nc(N)cc(c2)N,CMVJGSWDAKBFFE-UHFFFAOYSA-N,-2.72,221.73983,-47.26526,419.13693,5.28376,-1020.92143,-0.17673,-0.07551,-1020.97129,-0.18937,-0.08549,1428.241292884,-771.3161,-0.14076,-0.05385
3738,3881,n1ccccc1-c2ncc(F)c(F)c2,COONMPNJYNXRGE-UHFFFAOYSA-N,-2.571,326.34484,-70.7702,587.2961,6.66381,-1625.12435,-0.24024,-0.1393,-1625.18881,-0.26001,-0.1446,2949.089404529,-3611.85416,-0.28586,-0.17147
3739,3882,Oc1cc(O)cnc1-c2nccc(c2)O,CPHQMGSULXQMAD-UHFFFAOYSA-N,-2.128,211.48526,-14.51772,410.1678,5.21015,-891.41211,-0.2362,-0.10899,-891.4249,-0.23847,-0.11076,1052.925564995,-871.58157,-0.22801,-0.12188
3740,3883,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)cc2S(=O)(=O)O,CQZZHKIKBMJABD-UHFFFAOYSA-N,-0.576,242.23658,-31.08404,447.47315,5.51631,-871.58199,-0.22851,-0.11078,-871.60866,-0.23813,-0.11753,1182.137607629,-716.02646,-0.1744,-0.06173
3741,3884,Oc1c(O)nc(c(O)c1O)-c2ncc(O)cc2O,CRUMCMKQHFHWAX-UHFFFAOYSA-N,-1.868,194.80092,-15.81173,375.90431,4.92896,-645.12415,-0.19811,-0.09382,-645.1381,-0.21037,-0.09789,827.950117081,-693.09559,-0.22702,-0.09752
3742,3885,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,CSDCYZWXJWAORT-UHFFFAOYSA-N,-0.413,210.22496,-14.33827,402.33996,5.14591,-891.38728,-0.2401,-0.0995,-891.39894,-0.24871,-0.10411,1061.54669643,-720.27792,-0.19286,-0.08415
3743,3886,c1c(O)nc(c(O)c1O)-c2ncccc2O,CTHQMUWRUVXVKT-UHFFFAOYSA-N,-1.743,213.79688,-25.37904,405.78587,5.17419,-660.70562,-0.16563,-0.06437,-660.73283,-0.17991,-0.07702,921.862680017,-4235.2826,-0.2946,-0.19281
3744,3887,Oc1c(O)nc(cc1O)-c2nc(O)cc(O)c2O,CVTOOXQSDGZDBZ-UHFFFAOYSA-N,-2.136,352.62179,-37.38188,594.92132,6.72638,-2988.46309,-0.28205,-0.18219,-2988.50036,-0.27442,-0.15603,3669.652093601,-945.76908,-0.18058,-0.08443
3745,3888,Oc1ccc(O)nc1-c2ncc(O)cc2,CWAPDVNIEAXISM-UHFFFAOYSA-N,-1.806,224.05387,-43.7585,422.36845,5.31028,-1096.09259,-0.17596,-0.07815,-1096.13799,-0.18499,-0.08547,1591.754315474,-2988.4474,-0.27201,-0.17162
3746,3889,n1c(O)c(O)ccc1-c2nc(O)ccc2O,CWDPYUNDDFZJMB-UHFFFAOYSA-N,-1.85,206.82024,-31.6771,395.4172,5.0891,-795.44557,-0.18273,-0.09009,-795.47712,-0.19528,-0.09318,1042.242318799,-795.46154,-0.19092,-0.09789
3747,3890,Nc1c(N)nc(cc1N)-c2nc(N)c(N)c(N)c2N,CWFCYXZCPGBPMV-UHFFFAOYSA-N,-3.489,421.02782,-48.22868,700.46664,7.59257,-4235.24505,-0.28335,-0.18994,-4235.29351,-0.28139,-0.17237,6041.584338962,-945.77024,-0.18134,-0.08348
3748,3891,Oc1c(O)nc(c(O)c1O)-c2nc(O)c(O)c(c2)O,CXALOJOOFSEICX-UHFFFAOYSA-N,-1.906,217.83602,-13.21246,417.22617,5.26808,-990.55331,-0.24268,-0.10789,-990.56351,-0.24329,-0.10934,1169.708722473,-720.28313,-0.18133,-0.08903
3749,3892,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,CXXRCCPSKUAIET-UHFFFAOYSA-N,-2.128,206.94824,-21.67554,396.14788,5.09509,-605.40521,-0.17574,-0.07281,-605.42653,-0.18445,-0.08618,805.63490578,-795.44686,-0.17928,-0.08762
3750,3893,Fc1ccc(F)nc1-c2nc(F)ccc2F,CYVPFYLIHDJDRW-UHFFFAOYSA-N,-3.003,206.89664,-34.30457,395.05554,5.08613,-795.44664,-0.18315,-0.08839,-795.48186,-0.19431,-0.09579,1045.910353739,-881.92768,-0.14912,-0.0482
3751,3894,O=C(O)c(n1)cccc1-c2nc(C(=O)O)ccc2,DASAXWLMIWDYLQ-UHFFFAOYSA-N,-2.39,240.8383,-29.92779,448.815,5.52732,-871.58411,-0.23006,-0.12046,-871.60949,-0.23888,-0.12477,1168.42892397,-1020.92147,-0.17672,-0.07546
3752,3895,c1cnc(c(O)c1O)-c2ncccc2,DDHGHUCXYQKHDF-UHFFFAOYSA-N,-1.946,231.2951,-33.31372,428.79706,5.36304,-771.32142,-0.14542,-0.0663,-771.3585,-0.16117,-0.0806,1178.622273949,-1625.12468,-0.24018,-0.13936
3753,3896,c1cnc(c(F)c1F)-c2nccc(F)c2F,DEMZYUGDWJUWRO-UHFFFAOYSA-N,-2.971,241.52653,-42.75046,447.73445,5.51845,-826.61981,-0.15243,-0.05056,-826.66453,-0.16971,-0.06716,1281.6623643,-891.41202,-0.23621,-0.10901
3754,3897,c1cnc(c(N)c1N)-c2ncc(N)cc2,DFFRXYSNQYIGSO-UHFFFAOYSA-N,-2.388,194.20599,-9.10204,377.40459,4.94127,-593.94533,-0.22011,-0.09194,-593.95119,-0.22569,-0.09824,696.140652183,-871.58234,-0.22849,-0.11074
3755,3898,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nccc(c2)S(=O)(=O)O,DFTKGDZVNWCQIJ-UHFFFAOYSA-N,-0.442,307.16697,-63.34747,543.2829,6.3026,-1436.74029,-0.23351,-0.14324,-1436.79865,-0.25567,-0.14514,2467.511881615,-645.12414,-0.19812,-0.09382
3756,3899,Oc1c(O)nc(c(O)c1O)-c2nc(O)c(O)c(O)c2O,DGHBJKGJMWMRRS-UHFFFAOYSA-N,-1.789,287.29004,-49.35778,517.88424,6.09416,-1248.35901,-0.23655,-0.13504,-1248.40356,-0.24527,-0.13947,1929.320608206,-891.38724,-0.24041,-0.09957
3757,3900,c1c(O)nc(c(O)c1O)-c2ncc(O)cc2,DHFQDGOOCWFKPC-UHFFFAOYSA-N,-1.855,330.30126,-41.58133,579.25436,6.59781,-2365.03833,-0.26477,-0.14552,-2365.08025,-0.2564,-0.13471,2601.941309606,-660.70567,-0.16561,-0.06436
3758,3901,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,DJCYYXHXTKZMCI-UHFFFAOYSA-N,-0.623,316.10266,-29.55138,546.98223,6.33296,-2365.04995,-0.27013,-0.15624,-2365.07762,-0.2604,-0.14345,2679.247886872,-2988.46333,-0.28191,-0.17339
3759,3902,Fc1cc(F)cnc1-c2nc(F)cc(F)c2F,DJPSDRYKQWRMSM-UHFFFAOYSA-N,-3.339,217.03264,-12.3439,415.26264,5.25196,-990.5416,-0.24182,-0.10683,-990.55078,-0.2435,-0.10904,1185.052127469,-1096.09255,-0.17595,-0.07813
3760,3903,n1ccccc1-c2nc(N)c(N)cc2,DLDQEIUBBXKKRW-UHFFFAOYSA-N,-2.085,219.07514,-13.81591,418.3985,5.2777,-990.56072,-0.24005,-0.11562,-990.57202,-0.23837,-0.11472,1152.502300778,-795.44617,-0.1827,-0.09005
3761,3904,Oc1cc(O)c(O)nc1-c2nc(O)ccc2,DLFRXKDICHOMPT-UHFFFAOYSA-N,-1.907,203.71481,-34.01114,393.22179,5.07108,-720.26898,-0.19483,-0.07921,-720.30496,-0.20494,-0.09108,910.621667183,-4235.24509,-0.28336,-0.18992
3762,3905,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)ccc2,DLLMWDJOFJHBEI-UHFFFAOYSA-N,-2.325,230.81445,-11.27588,437.90282,5.43777,-1188.85153,-0.24664,-0.11829,-1188.85901,-0.2432,-0.11533,1430.563894345,-990.55324,-0.24268,-0.10788
3763,3906,Nc1ccc(N)nc1-c2nc(N)cc(N)c2N,DLTAWPVGGURSBB-UHFFFAOYSA-N,-3.439,328.33958,-68.56552,574.61458,6.55973,-1625.12495,-0.24276,-0.1544,-1625.18823,-0.25355,-0.15244,2886.611992372,-605.40525,-0.17575,-0.07281
3764,3907,Nc1cnc(cc1N)-c2nc(N)c(N)c(N)c2N,DMQPROOYGXJAJS-UHFFFAOYSA-N,-3.579,211.36138,-13.59823,405.6592,5.17315,-891.39507,-0.23568,-0.0981,-891.40585,-0.23843,-0.10248,1041.233676575,-795.44692,-0.18313,-0.08836
3765,3908,n1ccccc1-c2ncc(F)cc2,DNUBENWXDYUEMM-UHFFFAOYSA-N,-1.982,256.41635,-40.05594,467.22671,5.67842,-1059.9559,-0.22879,-0.12493,-1059.99219,-0.23851,-0.13217,1628.029835255,-871.58434,-0.2301,-0.12047
3766,3909,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,DQLANEUTHVQMLZ-UHFFFAOYSA-N,-2.094,230.56844,-11.42678,437.25281,5.43243,-1188.8521,-0.25158,-0.12001,-1188.85968,-0.2483,-0.11715,1437.033676169,-771.32182,-0.14539,-0.06623
3767,3910,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,DSJNPQRLZJPKLD-UHFFFAOYSA-N,-1.991,377.9324,-39.63901,648.87083,7.16914,-3611.83135,-0.27141,-0.18071,-3611.87181,-0.26134,-0.16731,4820.883651548,-826.61999,-0.15246,-0.0506
3768,3911,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,DSQQOTBRMCYRRT-UHFFFAOYSA-N,-0.412,201.53446,-9.8679,388.77031,5.03455,-693.12051,-0.22855,-0.10692,-693.12738,-0.23044,-0.109,801.671550681,-593.94533,-0.22019,-0.09199
3769,3912,O=S(=O)(O)c(n1)cccc1-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,DSXILTNJCXQROJ-UHFFFAOYSA-N,-0.576,262.62506,-39.71099,483.1589,5.80917,-1059.96969,-0.23553,-0.12993,-1060.00458,-0.245,-0.13347,1549.515876874,-1436.74088,-0.23365,-0.1432
3770,3913,Fc1cccnc1-c2nc(F)c(F)c(F)c2F,DUVLYVNVEJFWFZ-UHFFFAOYSA-N,-3.312,238.15068,-36.24941,439.76642,5.45306,-826.61704,-0.15748,-0.05055,-826.65627,-0.17363,-0.06542,1296.651281857,-1248.35949,-0.23656,-0.13508
3771,3914,c1c(F)nc(c(F)c1F)-c2nc(F)c(F)cc2,DUZIDDJOHDMENK-UHFFFAOYSA-N,-3.258,274.18022,-51.10289,491.35131,5.87641,-1248.34231,-0.22777,-0.13392,-1248.38879,-0.25448,-0.13507,2072.81357012,-2365.03831,-0.26472,-0.1455
3772,3915,n1c(O)c(O)ccc1-c2nccc(c2)O,DVIAXJFETBCALW-UHFFFAOYSA-N,-2.066,460.612,-47.27501,732.86683,7.85847,-5482.03231,-0.29007,-0.19332,-5482.08007,-0.28713,-0.18139,9050.077964529,-2365.05,-0.27012,-0.15627
3773,3916,Fc1cc(F)c(F)nc1-c2nc(F)c(F)c(F)c2F,DYBPIJFPDNEIMC-UHFFFAOYSA-N,-3.767,316.33774,-30.42296,548.43897,6.34491,-2365.0479,-0.26592,-0.15094,-2365.07682,-0.25681,-0.1385,2670.247997215,-990.5416,-0.24169,-0.10681
3774,3917,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,DYDFBPPYBUJEST-UHFFFAOYSA-N,-2.115,219.60609,-13.8174,420.41207,5.29422,-990.56651,-0.24151,-0.11673,-990.57768,-0.23933,-0.11559,1149.15922669,-990.56068,-0.24005,-0.11564
3775,3918,Fc1cc(F)cnc1-c2ncc(F)cc2F,DYMGULRJHXOXAU-UHFFFAOYSA-N,-3.181,248.24319,-44.56097,454.58713,5.57469,-881.92801,-0.14726,-0.05403,-881.97555,-0.16369,-0.06925,1437.413025538,-720.2692,-0.19481,-0.07921
3776,3919,n1ccccc1-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,DYRFZXFJDHMSEG-UHFFFAOYSA-N,-2.243,224.55533,-29.3929,420.13713,5.29197,-716.02131,-0.15636,-0.06918,-716.05432,-0.17348,-0.08344,1043.961368851,-1188.85152,-0.24667,-0.11835
3777,3920,c1c(F)nc(c(F)c1F)-c2nc(F)c(F)c(F)c2F,FBIGSJZTTJQEEU-UHFFFAOYSA-N,-3.771,223.0417,-29.48251,419.12272,5.28364,-716.01479,-0.16947,-0.06483,-716.04724,-0.1839,-0.0793,1043.218317808,-1625.12541,-0.24287,-0.15436
3778,3921,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,FBYICPCQAAUNMS-UHFFFAOYSA-N,-0.532,233.74432,-36.26786,434.50934,5.40992,-771.32323,-0.15022,-0.05985,-771.36286,-0.16768,-0.07479,1158.624403186,-891.39502,-0.23569,-0.09811
3779,3922,n1c(F)cccc1-c2nc(F)ccc2,FFSAVYYXUGRNGE-UHFFFAOYSA-N,-2.306,213.32795,-18.26857,408.49157,5.1964,-683.18664,-0.22183,-0.11161,-683.20139,-0.23317,-0.12048,876.303916181,-1059.95595,-0.22876,-0.12495
3780,3923,O=C(O)c1cc(ncc1)-c2ncc(C(=O)O)cc2C(=O)O,FGFYNTRUXWJGOX-UHFFFAOYSA-N,-2.163,214.58755,-8.81788,410.22503,5.21062,-891.41003,-0.23191,-0.10879,-891.4148,-0.23028,-0.10746,1014.773058717,-1188.85205,-0.2516,-0.12006
3781,3924,Nc1cnc(c(N)c1N)-c2ncc(N)c(N)c2N,FJDNKGCCFODULX-UHFFFAOYSA-N,-3.342,284.8309,-49.61377,511.0608,6.03816,-1248.35553,-0.23884,-0.14773,-1248.40011,-0.2481,-0.14624,1958.176466797,-3611.83146,-0.27144,-0.18068
3782,3925,O=C(O)c1c(C(=O)O)c(ncc1)-c2nccc(C(=O)O)c2C(=O)O,FJZJTLVHBGIUDW-UHFFFAOYSA-N,-2.051,215.27704,-9.20199,411.89606,5.22434,-891.43341,-0.24418,-0.11843,-891.43863,-0.24124,-0.11619,1016.735162416,-693.12047,-0.22858,-0.10695
3783,3926,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,FKGMPQJWONUCFX-UHFFFAOYSA-N,-0.468,233.24268,-38.52714,435.53769,5.41836,-771.3171,-0.15123,-0.05241,-771.35821,-0.16693,-0.07088,1153.724794807,-1059.96971,-0.23553,-0.12993
3784,3927,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nccc(c2)S(=O)(=O)O,FKKMGDLUPPWDPJ-UHFFFAOYSA-N,-0.576,405.69129,-35.04475,698.97893,7.58036,-4235.29346,-0.29747,-0.18987,-4235.32711,-0.29047,-0.17235,6072.299403965,-826.61726,-0.15746,-0.05062
3785,3928,c1c(F)nc(cc1F)-c2nc(F)c(F)cc2F,FKWRCMCUGFYAJI-UHFFFAOYSA-N,-3.198,314.9839,-59.86148,559.44924,6.43527,-1436.75134,-0.2378,-0.13501,-1436.80603,-0.24937,-0.13895,2355.005289946,-1248.34297,-0.22768,-0.13391
3786,3929,c1c(N)nc(c(N)c1N)-c2nc(N)c(N)c(N)c2N,FLXCGVPZDDLJEZ-UHFFFAOYSA-N,-3.525,198.54519,-27.8284,386.03075,5.01206,-645.1042,-0.2027,-0.07942,-645.13218,-0.21245,-0.09086,796.541679957,-5482.03226,-0.29002,-0.19329
3787,3930,n1c(N)cccc1-c2nc(N)cc(N)c2N,FMQYLKNVYGOLBS-UHFFFAOYSA-N,-3.382,239.58651,-27.5309,450.20377,5.53872,-871.58255,-0.23035,-0.11838,-871.60593,-0.23956,-0.12376,1172.220640311,-2365.04787,-0.26582,-0.15093
3788,3931,Nc1cnc(c(N)c1N)-c2nc(N)ccc2,FPZUQHHCAGWAQD-UHFFFAOYSA-N,-3.197,197.93356,-17.6552,382.65387,4.98435,-550.10144,-0.18575,-0.08116,-550.11624,-0.19462,-0.09375,703.40324474,-990.56645,-0.24156,-0.11676
3789,3932,c1c(N)nc(c(N)c1N)-c2nc(N)c(N)cc2,FRPLFTOSOFXPLS-UHFFFAOYSA-N,-3.495,224.90098,-30.83086,422.35719,5.31019,-716.01107,-0.14585,-0.05631,-716.04429,-0.16195,-0.07148,1030.778741248,-881.92799,-0.14724,-0.05405
3790,3933,n1ccccc1-c2nccc(c2)C(=O)O,FRYSEKUUHUUJPX-UHFFFAOYSA-N,-2.463,347.29072,-45.19104,592.25363,6.70449,-2988.4513,-0.27665,-0.16709,-2988.49746,-0.2742,-0.14827,3747.049911261,-716.02137,-0.15636,-0.06918
3791,3934,Fc1cnc(cc1F)-c2nc(F)c(F)cc2,FSQVUVJPVBQRJX-UHFFFAOYSA-N,-3.226,215.79868,-23.78648,408.72041,5.19827,-660.70729,-0.1495,-0.06616,-660.7344,-0.16601,-0.08043,918.487766944,-716.01482,-0.16949,-0.06485
3792,3935,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)ccc2C(=O)O,FTJDKNRTUIJMMA-UHFFFAOYSA-N,-1.942,260.084,-38.79479,472.39991,5.72088,-1059.96945,-0.23272,-0.12725,-1060.00386,-0.24157,-0.13061,1578.823722807,-771.3238,-0.15022,-0.05979
3793,3936,c1c(F)nc(cc1F)-c2nc(F)cc(F)c2,FTZGTJAOGYHGMF-UHFFFAOYSA-N,-2.892,204.43767,-30.28626,390.97031,5.0526,-795.44557,-0.18762,-0.08761,-795.47643,-0.19515,-0.09274,1051.490314672,-683.18665,-0.22184,-0.11161
3794,3937,Nc1cc(N)cnc1-c2nc(N)c(N)c(c2)N,FUCZWPKTLBVVTB-UHFFFAOYSA-N,-3.343,211.98779,-41.48448,404.16203,5.16086,-870.5957,-0.17564,-0.0779,-870.63899,-0.18945,-0.08785,1158.022767512,-891.41003,-0.23191,-0.10878
3795,3938,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)cc2S(=O)(=O)O,FUIVPKLCDUBCKZ-UHFFFAOYSA-N,-0.419,208.0946,-9.24464,399.63798,5.12374,-792.25957,-0.22555,-0.10313,-792.2651,-0.22605,-0.10402,900.805191598,-1248.35602,-0.23885,-0.1477
3796,3939,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,FUKWTIZORSFBJX-UHFFFAOYSA-N,-2.112,266.13644,-40.92102,485.61711,5.82935,-1059.96822,-0.23325,-0.1218,-1060.00458,-0.24115,-0.12655,1537.896456898,-891.43332,-0.2442,-0.11846
3797,3940,n1cc(O)ccc1-c2nccc(c2)O,FWUZFPBBJCJXGL-UHFFFAOYSA-N,-2.019,208.89251,-31.14615,397.74304,5.10818,-870.60835,-0.18947,-0.08595,-870.6397,-0.19651,-0.09072,1180.023333623,-771.31742,-0.15123,-0.05241
3798,3941,O=C(O)c1cc(ncc1)-c2nccc(c2)C(=O)O,FXPLCAKVOYHAJA-UHFFFAOYSA-N,-2.306,213.37438,-32.01682,404.20432,5.16121,-945.77094,-0.1912,-0.08124,-945.80279,-0.19771,-0.08657,1312.313419377,-4235.29344,-0.2975,-0.18984
3799,3942,n1ccccc1-c2nc(N)ccc2,FXVYZSKRRVSINZ-UHFFFAOYSA-N,-2.155,288.20353,-47.4584,519.13141,6.10439,-1248.36456,-0.23748,-0.14744,-1248.4072,-0.24994,-0.14675,1905.207640561,-1436.75181,-0.23784,-0.13499
3800,3943,n1cc(N)ccc1-c2nc(N)c(N)cc2N,FXWDGXPQGYRION-UHFFFAOYSA-N,-2.92,263.899,-41.19028,482.33086,5.80238,-1059.96947,-0.23476,-0.12746,-1060.00565,-0.24261,-0.13042,1551.269073969,-645.10422,-0.20271,-0.07943
3801,3944,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,FYZOOEYCABAEIR-UHFFFAOYSA-N,-0.505,264.74273,-39.61585,486.83857,5.83937,-1059.96998,-0.23479,-0.1312,-1060.00488,-0.24196,-0.13437,1520.695559452,-871.58278,-0.23005,-0.11832
3802,3945,n1cc(N)ccc1-c2nc(N)ccc2N,GBWCXVVNMGBQTN-UHFFFAOYSA-N,-2.399,217.47836,-12.77628,414.6442,5.24689,-990.53828,-0.24208,-0.10188,-990.5477,-0.24286,-0.10454,1168.394168002,-550.10144,-0.18573,-0.08119
3803,3946,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)ccc2,GCMOBZHUTZCSCO-UHFFFAOYSA-N,-2.154,272.94782,-29.54227,487.82614,5.84748,-1741.63297,-0.25959,-0.13787,-1741.66161,-0.25591,-0.12563,1909.045144271,-716.01111,-0.14586,-0.0563
3804,3947,Oc1cc(O)cnc1-c2ncc(O)cc2O,GCOSHXOZGBJBPS-UHFFFAOYSA-N,-1.769,212.78639,-14.17473,409.2762,5.20283,-891.41038,-0.23447,-0.11096,-891.42264,-0.23473,-0.11206,1033.842651029,-2988.45142,-0.27663,-0.16706
3805,3948,Oc1cc(O)c(O)nc1-c2ncc(O)c(c2)O,GDGXGXCFRLSLPX-UHFFFAOYSA-N,-2.056,214.84715,-26.79106,408.01981,5.19252,-660.70912,-0.1637,-0.06211,-660.73735,-0.17972,-0.07795,918.061537773,-660.70731,-0.14952,-0.06616
3806,3949,n1cc(F)ccc1-c2nc(F)c(F)cc2,GDMONIJIYDTVAK-UHFFFAOYSA-N,-3.111,353.9723,-39.02257,599.72145,6.76578,-2988.46124,-0.28413,-0.16434,-2988.50011,-0.27279,-0.14615,3673.048895677,-1059.9695,-0.23278,-0.12723
3807,3950,O=C(O)c(n1)cccc1-c2nc(C(=O)O)c(cc2)C(=O)O,GDUGHPJIVCJALV-UHFFFAOYSA-N,-2.106,333.15109,-31.64944,566.19152,6.4906,-2988.44039,-0.26699,-0.16613,-2988.47062,-0.26716,-0.15117,3837.091711669,-795.44629,-0.18758,-0.08756
3808,3951,Oc1cnc(c(O)c1O)-c2ncc(O)cc2O,GEGQOCRUVMKTBK-UHFFFAOYSA-N,-2.088,431.19488,-39.97369,682.8188,7.44774,-4858.6646,-0.29534,-0.19855,-4858.70347,-0.28934,-0.18015,7512.148262331,-870.59572,-0.17563,-0.0779
3809,3952,Oc1cnc(c(O)c1O)-c2ncc(O)c(O)c2O,GEPNIZXCSNFRRL-UHFFFAOYSA-N,-1.484,321.88269,-69.53849,564.28195,6.47493,-1625.1191,-0.23758,-0.13689,-1625.18252,-0.26005,-0.13946,2958.847230988,-792.25957,-0.2256,-0.10317
3810,3953,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)cc(c2)C(=O)O,GFKAOBJUYDMNQF-UHFFFAOYSA-N,-1.978,203.70595,-14.72992,392.57071,5.06574,-792.23714,-0.23266,-0.09532,-792.24978,-0.24334,-0.1019,945.305816383,-1059.96827,-0.23328,-0.1218
3811,3954,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)ccc2C(=O)O,GGCJUIPHEWJKMB-UHFFFAOYSA-N,-2.136,205.47459,-15.03935,396.53997,5.09831,-792.24877,-0.23624,-0.10336,-792.26202,-0.23968,-0.1075,923.507210549,-870.60836,-0.18947,-0.08597
3812,3955,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)c(cc2)C(=O)O,GGTUTRNHPSQIKY-UHFFFAOYSA-N,-2.256,207.92668,-9.18719,399.70884,5.12432,-792.26062,-0.23144,-0.10655,-792.26614,-0.23174,-0.10732,905.719181636,-945.77097,-0.19125,-0.08127
3813,3956,Fc1cc(F)cnc1-c2ncc(F)c(F)c2F,GHHPXBYUAVYAPQ-UHFFFAOYSA-N,-3.269,323.93422,-29.54656,552.13251,6.37523,-2988.44845,-0.26989,-0.14695,-2988.47532,-0.2691,-0.14005,3901.0514092,-1248.36502,-0.23761,-0.14741
3814,3957,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncccc2,GIWVNKOQCKLAJM-UHFFFAOYSA-N,-0.67,218.7843,-13.22923,417.07504,5.26684,-990.54533,-0.23857,-0.10854,-990.55564,-0.23779,-0.10921,1149.984524093,-1059.96952,-0.23473,-0.12744
3815,3958,n1c(F)cccc1-c2nc(F)c(F)cc2F,GJCNMMVNKHURDN-UHFFFAOYSA-N,-3.236,214.2015,-37.77161,405.98815,5.17585,-945.76929,-0.1799,-0.08381,-945.8081,-0.18847,-0.08941,1311.162853659,-1059.97002,-0.2348,-0.13119
3816,3959,c1cnc(cc1N)-c2ncc(N)cc2N,GKIKFTJCCFGLEK-UHFFFAOYSA-N,-2.479,226.91462,-37.90277,428.43006,5.36003,-716.01718,-0.16924,-0.05765,-716.05793,-0.18463,-0.07649,1018.28204914,-990.5382,-0.2421,-0.1019
3817,3960,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,GLAVTDAENXPNIC-UHFFFAOYSA-N,-0.494,225.26136,-12.49275,427.21321,5.35004,-1089.69232,-0.24492,-0.11456,-1089.70109,-0.24218,-0.11331,1277.921881721,-1741.6334,-0.25959,-0.13787
3818,3961,O=S(=O)(O)c(n1)cccc1-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,GLGXCBVHOMCJOQ-UHFFFAOYSA-N,-0.444,232.28186,-28.07825,427.00425,5.34833,-871.57759,-0.23354,-0.11594,-871.60196,-0.2444,-0.11524,1249.814294706,-891.41033,-0.23449,-0.11098
3819,3962,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)cc2S(=O)(=O)O,GMEBEFAHKVRWQO-UHFFFAOYSA-N,-0.633,280.61419,-53.03369,508.59069,6.01789,-1248.34438,-0.23217,-0.12961,-1248.3927,-0.25421,-0.13755,2039.21577808,-660.70917,-0.1637,-0.06207
3820,3963,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,GMXSZINWAOVQPI-UHFFFAOYSA-N,-1.994,222.29831,-29.13639,416.85929,5.26507,-716.01209,-0.1631,-0.06801,-716.04088,-0.17679,-0.08048,1051.199439608,-2988.46125,-0.28407,-0.16427
3821,3964,Fc1cccnc1-c2nccc(F)c2F,GNEOJSQAIJMQAM-UHFFFAOYSA-N,-2.876,281.45835,-31.26786,513.45769,6.05783,-1741.62255,-0.24756,-0.12785,-1741.65347,-0.24784,-0.12317,1792.169701124,-2988.4405,-0.26698,-0.16613
3822,3965,c1cnc(c(F)c1F)-c2nc(F)ccc2,GNESNBINSVLVAI-UHFFFAOYSA-N,-2.932,215.45153,-40.3458,409.66525,5.20603,-870.60612,-0.19466,-0.08086,-870.64751,-0.20304,-0.09163,1145.288736302,-4858.66458,-0.29534,-0.19859
3823,3966,Fc1cnc(cc1F)-c2nc(F)ccc2,GQXWAVJIRWPZHD-UHFFFAOYSA-N,-2.919,194.31464,-9.49209,377.89747,4.94532,-593.95566,-0.22389,-0.09814,-593.96219,-0.22875,-0.10354,701.991781785,-1625.11938,-0.23759,-0.13691
3824,3967,O=S(=O)(O)c1c(S(=O)(=O)O)c(ncc1)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,GREWREOHSYGZTM-UHFFFAOYSA-N,-0.321,235.56012,-19.85713,437.44664,5.43402,-1118.21053,-0.23611,-0.11147,-1118.22828,-0.2378,-0.10837,1165.117305518,-792.23712,-0.23253,-0.09529
3825,3968,Fc1cnc(c(F)c1F)-c2nc(F)c(F)cc2,GVAMFDCTEVFIMO-UHFFFAOYSA-N,-3.241,203.9166,-33.37709,393.58863,5.07409,-720.26059,-0.19028,-0.07454,-720.29418,-0.20122,-0.08572,903.184966447,-792.2487,-0.23636,-0.10338
3826,3969,Oc1cc(O)c(O)nc1-c2ncc(O)c(O)c2O,GVBLAHYHDWFOSN-UHFFFAOYSA-N,-1.914,306.90708,-61.82406,548.21937,6.34311,-1436.73959,-0.23477,-0.14674,-1436.79535,-0.25628,-0.14715,2430.835342439,-792.26057,-0.23147,-0.10659
3827,3970,Nc1cnc(cc1N)-c2nc(N)cc(c2)N,GVMRAMSCQMLQKY-UHFFFAOYSA-N,-2.896,226.90521,-33.57113,426.57284,5.34478,-716.01917,-0.15814,-0.05804,-716.05469,-0.17153,-0.07473,1019.466433707,-2988.44845,-0.26986,-0.14692
3828,3971,Fc1cnc(cc1F)-c2nc(F)c(F)c(F)c2F,GXEHOTGEGVQCOE-UHFFFAOYSA-N,-3.442,204.43644,-32.9909,394.35379,5.08037,-720.27837,-0.20787,-0.08542,-720.31208,-0.21911,-0.09599,909.564360605,-990.54527,-0.23856,-0.10854
3829,3972,O=C(O)c1cccnc1-c2nc(C(=O)O)ccc2,GXOBUYKGYPQRQQ-UHFFFAOYSA-N,-2.216,428.11437,-44.00058,684.58783,7.46226,-4858.63338,-0.29048,-0.1854,-4858.67716,-0.28448,-0.17408,7518.60218887,-945.76932,-0.1799,-0.08379
3830,3973,O=C(O)c1cccnc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,GXULSRMPBVNZGY-UHFFFAOYSA-N,-2.2,256.60178,-36.31887,468.21202,5.68651,-1059.9621,-0.23879,-0.12943,-1059.99377,-0.24695,-0.12661,1585.647434994,-716.01728,-0.16924,-0.05768
3831,3974,n1ccccc1-c2nc(N)c(N)c(N)c2N,GZCCRBFHIRVPSN-UHFFFAOYSA-N,-3.126,379.906,-41.48491,641.35993,7.1075,-3611.85175,-0.27922,-0.17497,-3611.89229,-0.27843,-0.15706,4806.857171816,-1089.69229,-0.24493,-0.1146
3832,3975,O=S(=O)(O)c1cc(ncc1)-c2nccc(c2)S(=O)(=O)O,GZWLNFKBSYRWRA-UHFFFAOYSA-N,-1.375,206.26925,-31.42046,394.44372,5.08111,-795.44938,-0.19967,-0.08968,-795.48159,-0.21015,-0.09657,1048.817556079,-871.5781,-0.23349,-0.11595
3833,3976,Oc1c(O)nc(cc1O)-c2nc(O)cc(c2)O,HAPWOTPPGJXUJP-UHFFFAOYSA-N,-1.587,219.01374,-13.50141,418.48227,5.27839,-990.55188,-0.24638,-0.1117,-990.56229,-0.24482,-0.11213,1151.587570881,-1248.34488,-0.23219,-0.12959
3834,3977,n1ccccc1-c2nc(F)ccc2,HAVPRINSIVTMIX-UHFFFAOYSA-N,-1.8,289.99191,-50.84524,523.79614,6.14268,-1248.35349,-0.23855,-0.1315,-1248.39962,-0.24552,-0.13383,1917.121837912,-716.01209,-0.16309,-0.06802
3835,3978,O=S(=O)(O)c(n1)cccc1-c2ncccc2,HCUFOXYPKRBSNB-UHFFFAOYSA-N,-1.971,228.82249,-31.77077,425.9939,5.34003,-771.31655,-0.16007,-0.05782,-771.35002,-0.1754,-0.07153,1175.939313611,-1741.62315,-0.24768,-0.12777
3836,3979,Oc1cnc(cc1O)-c2ncc(O)cc2,HDULCFUHNNIQRU-UHFFFAOYSA-N,-1.806,203.03297,-22.72662,387.76044,5.02626,-795.45313,-0.19515,-0.09172,-795.47466,-0.20201,-0.09563,1069.057469274,-870.60615,-0.19469,-0.08084
3837,3980,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,HEWGIFFPGALWTE-UHFFFAOYSA-N,-2.049,208.19262,-9.59113,399.27734,5.12078,-792.26977,-0.22917,-0.10904,-792.2759,-0.22914,-0.10911,907.293038202,-593.95565,-0.22392,-0.09818
3838,3981,n1c(N)c(N)ccc1-c2nc(N)c(N)cc2,HHEJWKUBUIQVDH-UHFFFAOYSA-N,-2.888,203.65957,-33.4034,393.84769,5.07622,-720.26462,-0.19875,-0.0779,-720.29843,-0.20992,-0.08963,907.425723996,-1118.21078,-0.236,-0.11145
3839,3982,c1c(O)nc(cc1O)-c2nccc(c2)O,HIVQACVXSAHQNY-UHFFFAOYSA-N,-1.855,212.56465,-14.07795,407.90676,5.1916,-891.39268,-0.23577,-0.1017,-891.40388,-0.23694,-0.10463,1023.982764562,-720.26086,-0.19027,-0.07447
3840,3983,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,HJGVJEHBCGCEHO-UHFFFAOYSA-N,-0.636,242.60511,-41.44793,450.26183,5.53919,-826.62812,-0.15478,-0.05464,-826.67437,-0.1726,-0.07192,1286.636319692,-1436.73998,-0.23487,-0.14686
3841,3984,O=C(O)c1cc(ncc1)-c2nccc(C(=O)O)c2C(=O)O,HJRDBAADPQNBIG-UHFFFAOYSA-N,-2.248,221.30438,-26.64705,413.60392,5.23835,-716.01463,-0.14898,-0.06376,-716.04221,-0.16189,-0.07662,1056.666404435,-716.01926,-0.15813,-0.05805
3842,3985,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,HJZCJRPZKFOJFL-UHFFFAOYSA-N,-0.512,217.46574,-13.40142,416.92032,5.26557,-990.54873,-0.24156,-0.10761,-990.55917,-0.24264,-0.10901,1174.328456914,-720.27872,-0.20787,-0.0854
3843,3986,c1c(O)nc(cc1O)-c2nccc(O)c2O,HMCABRSOCSJRGC-UHFFFAOYSA-N,-1.856,200.68286,-25.3678,385.93221,5.01126,-720.27859,-0.19312,-0.08852,-720.30354,-0.20435,-0.09199,928.393760881,-4858.6332,-0.29049,-0.18541
3844,3987,Fc1cnc(c(F)c1F)-c2nc(F)cc(F)c2,HMYMUYLWTZOHFE-UHFFFAOYSA-N,-3.117,332.87867,-69.44971,586.76637,6.65946,-1625.12712,-0.24084,-0.12975,-1625.1919,-0.25573,-0.13868,2912.965154248,-1059.96214,-0.23874,-0.1294
3845,3988,O=C(O)c(n1)c(C(=O)O)ccc1-c2nc(C(=O)O)c(cc2)C(=O)O,HNUXRUHGMBYYCP-UHFFFAOYSA-N,-2.099,216.46233,-42.21813,411.10482,5.21784,-945.75802,-0.17825,-0.07609,-945.80172,-0.19127,-0.08511,1291.655021082,-3611.85181,-0.27923,-0.17496
3846,3989,c1cnc(c(N)c1N)-c2ncc(N)c(N)c2N,HONPJPFDUVUXJP-UHFFFAOYSA-N,-3.608,237.6801,-31.47999,439.34025,5.44956,-871.57167,-0.22741,-0.11516,-871.59896,-0.23639,-0.12349,1226.80859876,-795.44979,-0.19963,-0.08962
3847,3990,Oc1cnc(c(O)c1O)-c2ncccc2O,HQBMKCAMNUSYOS-UHFFFAOYSA-N,-1.816,210.51134,-38.26649,402.81583,5.14982,-795.44892,-0.20643,-0.08726,-795.48815,-0.21596,-0.09713,1023.02710664,-990.55179,-0.24637,-0.1117
3848,3991,n1c(F)cccc1-c2nc(F)c(F)cc2,HRDHEPXSFPZSSV-UHFFFAOYSA-N,-2.935,352.85737,-39.26435,608.32744,6.83641,-2988.45885,-0.28068,-0.16675,-2988.49834,-0.26864,-0.15014,3633.010174568,-1248.3539,-0.23856,-0.1315
3849,3992,Oc1cnc(cc1O)-c2nccc(c2)O,HSMKLKHBLMRZSR-UHFFFAOYSA-N,-2.149,295.19623,-36.41776,522.65225,6.13329,-2365.03337,-0.26328,-0.16716,-2365.06963,-0.26727,-0.14816,2877.360805125,-771.31714,-0.16016,-0.05782
3850,3993,Fc1cc(F)cnc1-c2ncc(F)c(F)c2,HSSGKGLXYYHQAW-UHFFFAOYSA-N,-3.304,307.30912,-58.10459,541.0986,6.28467,-1436.74397,-0.23855,-0.14882,-1436.79709,-0.24986,-0.14795,2392.319658509,-795.45343,-0.19514,-0.0917
3851,3994,c1c(N)nc(cc1N)-c2nc(N)c(N)c(N)c2N,HTAFOSGTZFRQDQ-UHFFFAOYSA-N,-3.497,239.56206,-28.11195,450.01142,5.53714,-871.58412,-0.23057,-0.12461,-871.60785,-0.23978,-0.12942,1163.278835331,-792.26976,-0.22923,-0.10909
3852,3995,Nc1cccnc1-c2nc(N)c(N)cc2N,HTFJKJUUEGKCPB-UHFFFAOYSA-N,-3.222,371.57676,-42.37252,629.2325,7.00797,-3611.84388,-0.27817,-0.16896,-3611.88496,-0.27501,-0.15631,4874.018851224,-720.26492,-0.19878,-0.07785
3853,3996,c1cnc(c(F)c1F)-c2nc(F)c(F)cc2F,HTIWEMFXHPYYOI-UHFFFAOYSA-N,-3.243,308.35339,-29.57587,538.29749,6.26168,-2365.02606,-0.24873,-0.15682,-2365.05424,-0.24948,-0.14968,2808.644035882,-891.39263,-0.23578,-0.10171
3854,3997,n1cc(O)ccc1-c2nccc(O)c2O,HTLZLBSWDJKJDQ-UHFFFAOYSA-N,-1.781,205.43487,-14.65003,397.84416,5.10901,-792.24622,-0.22721,-0.10371,-792.25875,-0.23937,-0.10818,927.42974108,-826.62842,-0.15478,-0.05463
3855,3998,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,HTOVXPBYPKIQEA-UHFFFAOYSA-N,-2.014,216.6014,-42.78272,411.08335,5.21767,-945.76033,-0.1763,-0.07975,-945.80567,-0.18902,-0.08724,1296.760419537,-716.01468,-0.14898,-0.06374
3856,3999,Oc1c(O)nc(c(O)c1O)-c2ncc(O)c(c2)O,HTPPMHDJJWVYAQ-UHFFFAOYSA-N,-2.111,393.8489,-39.71397,651.44736,7.19028,-4235.24784,-0.28522,-0.17024,-4235.28545,-0.28002,-0.15803,6154.091490993,-990.54869,-0.24156,-0.10764
3857,4000,n1ccccc1-c2nc(C(=O)O)ccc2C(=O)O,HVXHXHKENHONDH-UHFFFAOYSA-N,-2.116,248.58926,-44.28017,454.53517,5.57427,-881.92436,-0.14024,-0.05118,-881.9712,-0.1559,-0.06606,1431.765685681,-720.27914,-0.19306,-0.08847
3858,4001,c1c(O)nc(cc1O)-c2nc(O)cc(c2)O,HWGCSMNJXJVTNN-UHFFFAOYSA-N,-1.514,222.72131,-29.96882,419.72208,5.28856,-716.0121,-0.16832,-0.06081,-716.04495,-0.1858,-0.07606,1038.436805652,-1625.12728,-0.24086,-0.12973
3859,4002,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,HXBFKLUUAVKHGD-UHFFFAOYSA-N,-0.428,267.19715,-38.70635,491.07546,5.87414,-1059.97701,-0.23553,-0.1268,-1060.01092,-0.2445,-0.1323,1523.875538971,-945.75804,-0.17824,-0.07596
3860,4003,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2,HXQDJMGZXCDQKL-UHFFFAOYSA-N,-0.471,208.14374,-9.39044,400.15699,5.128,-792.26974,-0.2397,-0.11015,-792.27533,-0.23941,-0.11082,904.668375748,-871.57195,-0.22748,-0.11516
3861,4004,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,HXSIYGLOCWGLPK-UHFFFAOYSA-N,-2.114,234.22095,-20.19963,439.28849,5.44914,-1118.2082,-0.2323,-0.11659,-1118.22647,-0.2368,-0.11725,1141.795810954,-795.44942,-0.20642,-0.08726
3862,4005,O=C(O)c1cc(ncc1)-c2ncc(cc2)C(=O)O,HYDLFVISOOYNGJ-UHFFFAOYSA-N,-2.313,211.40025,-14.04563,407.10687,5.18503,-891.40367,-0.23551,-0.10376,-891.41546,-0.2381,-0.10674,1046.874885325,-2988.45884,-0.28049,-0.16662
3863,4006,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,HYKURJATESVETN-UHFFFAOYSA-N,-0.572,338.72632,-29.4859,586.22441,6.65501,-2988.45344,-0.27557,-0.15605,-2988.48054,-0.26935,-0.14518,3712.683985111,-2365.03337,-0.26331,-0.16712
3864,4007,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2,HYSNHKNWJPIAOD-UHFFFAOYSA-N,-0.554,268.11445,-18.61641,481.55875,5.79604,-1741.63407,-0.24762,-0.13669,-1741.64997,-0.24353,-0.1303,1923.576644511,-1436.74465,-0.23846,-0.1488
3865,4008,n1ccccc1-c2nc(F)cc(F)c2F,HZYYMOXATAPOAP-UHFFFAOYSA-N,-2.814,214.5341,-8.4825,409.2471,5.2026,-891.40928,-0.23257,-0.10845,-891.41354,-0.23095,-0.10752,1017.065572718,-871.58461,-0.23064,-0.12456
3866,4009,Oc1c(O)nc(c(O)c1O)-c2nc(O)c(O)cc2,IBKXLFBTHBFSBJ-UHFFFAOYSA-N,-2.108,234.03777,-36.56731,435.25359,5.41603,-771.3209,-0.14427,-0.0549,-771.35981,-0.16018,-0.07096,1153.703045968,-3611.84389,-0.27815,-0.16897
3867,4010,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,IBUWRQWQBXPRME-UHFFFAOYSA-N,-0.416,331.29116,-68.99092,577.01195,6.57941,-1625.13147,-0.24405,-0.13662,-1625.19522,-0.25293,-0.14116,2906.117172109,-2365.02609,-0.24871,-0.15685
3868,4011,Nc1cc(N)c(N)nc1-c2nc(N)c(N)c(N)c2N,IDUWXBOEMRWWSG-UHFFFAOYSA-N,-3.546,285.63524,-47.98274,515.31721,6.07309,-1248.35578,-0.23823,-0.15009,-1248.39933,-0.24631,-0.14875,1920.135318809,-792.24615,-0.2272,-0.10373
3869,4012,c1cnc(cc1N)-c2ncc(N)c(N)c2N,IFOIJNQTVDBAEF-UHFFFAOYSA-N,-3.268,213.81921,-33.93965,403.64386,5.15661,-945.77877,-0.18799,-0.08747,-945.81279,-0.1946,-0.09209,1315.979216034,-945.76037,-0.17632,-0.07976
3870,4013,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)cc(c2)C(=O)O,IFYITPMGYVNUMJ-UHFFFAOYSA-N,-2.17,212.51394,-14.50446,408.29534,5.19479,-891.4111,-0.23966,-0.11276,-891.4236,-0.23986,-0.1138,1037.704526564,-4235.24794,-0.28521,-0.17023
3871,4014,c1cnc(cc1F)-c2nc(F)cc(F)c2,IGUVJESLBYYAJU-UHFFFAOYSA-N,-2.714,232.98796,-35.43572,434.58974,5.41058,-771.3209,-0.1646,-0.05615,-771.362,-0.18198,-0.0735,1157.493546744,-881.92437,-0.14025,-0.05115
3872,4015,n1cc(S(=O)(=O)O)ccc1-c2ncccc2,IGVQQWPYILJSIP-UHFFFAOYSA-N,-2.211,306.48961,-58.06531,541.93846,6.29157,-1436.74457,-0.2404,-0.14018,-1436.79777,-0.24917,-0.143,2410.548550509,-716.01217,-0.16832,-0.06079
3873,4016,Fc1cc(F)cnc1-c2nc(F)ccc2F,IHKVVBBVWFNDOE-UHFFFAOYSA-N,-3.217,206.53431,-30.96315,395.50116,5.08979,-795.4508,-0.18535,-0.09059,-795.48195,-0.19961,-0.09677,1046.872308195,-1059.97705,-0.23548,-0.12678
3874,4017,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,IHMVSVFQYLNURW-UHFFFAOYSA-N,-0.426,210.74833,-13.92331,405.50516,5.17189,-891.39942,-0.2382,-0.10446,-891.41094,-0.24343,-0.10805,1059.780295223,-792.26968,-0.23972,-0.11019
3875,4018,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncccc2,IHMZYHAGEOAZCN-UHFFFAOYSA-N,-0.246,224.51606,-12.81381,428.69183,5.36217,-1089.70967,-0.24486,-0.11601,-1089.71935,-0.24319,-0.11445,1297.875568527,-1118.20855,-0.23233,-0.11656
3876,4019,n1cc(F)ccc1-c2nc(F)c(F)c(F)c2,IIVPVYNFFRGKQC-UHFFFAOYSA-N,-3.281,325.25095,-70.27367,570.11497,6.5228,-1625.12402,-0.23512,-0.14833,-1625.18862,-0.25861,-0.14864,2959.785964518,-891.4036,-0.23556,-0.10392
3877,4020,n1c(N)c(N)ccc1-c2nc(N)c(N)cc2N,IJPUCRDBBJGYBW-UHFFFAOYSA-N,-3.439,281.13514,-45.6925,511.24548,6.03967,-1248.35863,-0.24177,-0.16054,-1248.39977,-0.2526,-0.15593,1904.358848346,-2988.45339,-0.27552,-0.15605
3878,4021,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,ILEKQHAAHFTMGT-UHFFFAOYSA-N,-2.187,214.23569,-23.52223,404.97275,5.16752,-660.71106,-0.15937,-0.07424,-660.73525,-0.17467,-0.08609,931.341736511,-1741.63455,-0.24762,-0.13671
3879,4022,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)c(cc2)C(=O)O,ILNMFLQSGCNWSQ-UHFFFAOYSA-N,-2.018,237.94487,-39.04745,438.64629,5.44387,-826.622,-0.15415,-0.05634,-826.66175,-0.16905,-0.07034,1308.20084349,-891.40928,-0.2326,-0.10848
3880,4023,c1c(O)nc(c(O)c1O)-c2ncc(O)c(O)c2O,IOEVVEQXLCTZKU-UHFFFAOYSA-N,-1.933,239.52153,-37.23478,441.36629,5.46619,-826.61926,-0.14369,-0.05239,-826.65971,-0.15946,-0.06705,1296.524484004,-771.32129,-0.14428,-0.05489
3881,4024,n1c(F)cccc1-c2nc(F)cc(F)c2F,IPEIWZKMMNFSHH-UHFFFAOYSA-N,-3.14,213.46189,-25.08891,406.20168,5.1776,-660.71116,-0.17014,-0.06779,-660.7378,-0.18616,-0.08152,925.989840231,-1625.13189,-0.24406,-0.13663
3882,4025,Nc1cnc(c(N)c1N)-c2nc(N)cc(c2)N,IPSKEQMHJZGXSZ-UHFFFAOYSA-N,-3.429,216.53353,-41.32054,410.81618,5.21547,-945.75914,-0.18645,-0.07589,-945.80174,-0.19583,-0.08534,1294.191026183,-1248.35638,-0.23826,-0.15003
3883,4026,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,IPTPKWWKSJXNBP-UHFFFAOYSA-N,-2.074,206.92773,-36.2176,397.11961,5.10307,-795.43413,-0.17566,-0.08099,-795.47224,-0.18932,-0.08899,1036.763019004,-945.7788,-0.188,-0.0875
3884,4027,c1c(O)nc(c(O)c1O)-c2nccc(c2)O,IQHYYRMAQDPKSX-UHFFFAOYSA-N,-1.894,224.95011,-30.02161,421.57057,5.30373,-716.01756,-0.14857,-0.06488,-716.05051,-0.16467,-0.0801,1037.618714078,-891.41102,-0.23966,-0.11277
3885,4028,Fc1cccnc1-c2nc(F)cc(F)c2F,IQLFGNIXHRHJHJ-UHFFFAOYSA-N,-3.167,229.816,-32.83926,426.76887,5.34639,-771.32173,-0.15234,-0.06251,-771.35682,-0.16826,-0.07616,1179.698758124,-771.32122,-0.16457,-0.05612
3886,4029,c1c(F)nc(c(F)c1F)-c2nc(F)c(F)cc2F,IQXZJCLWSYODTH-UHFFFAOYSA-N,-3.534,211.73984,-13.16461,406.66016,5.18137,-891.38851,-0.23066,-0.10582,-891.39888,-0.23941,-0.10907,1047.409053667,-1436.74484,-0.24044,-0.14018
3887,4030,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,ITLZBGKFLXVDDC-UHFFFAOYSA-N,-2.168,219.3195,-14.06642,420.23007,5.29273,-990.5671,-0.24697,-0.11875,-990.57846,-0.2448,-0.11755,1153.815177165,-795.45133,-0.18532,-0.09055
3888,4031,O=C(O)c1cnc(cc1C(=O)O)-c2ncc(C(=O)O)c(c2)C(=O)O,IUJJBIHLEWVFDR-UHFFFAOYSA-N,-2.117,337.53273,-30.38218,574.01247,6.55479,-2988.45287,-0.27868,-0.15333,-2988.48171,-0.2702,-0.13995,3777.807152797,-891.39937,-0.23814,-0.10445
3889,4032,n1ccccc1-c2nc(N)cc(N)c2N,IUVAOLARQBSMJI-UHFFFAOYSA-N,-2.572,203.62251,-25.11152,387.97353,5.02801,-795.45982,-0.19054,-0.09744,-795.48416,-0.19736,-0.10056,1068.877698277,-1089.70961,-0.24487,-0.11605
3890,4033,c1cnc(c(N)c1N)-c2nc(N)c(N)c(N)c2N,IUXGIVJTEXIUOM-UHFFFAOYSA-N,-3.577,198.33089,-27.95495,385.7897,5.01009,-645.10794,-0.21448,-0.08338,-645.13623,-0.22882,-0.09485,800.224888497,-1625.1243,-0.23535,-0.1483
3891,4034,Nc1cnc(c(N)c1N)-c2nc(N)c(N)cc2N,IVFDGSNITVEXIF-UHFFFAOYSA-N,-3.444,262.56599,-39.8103,482.93538,5.80734,-1059.97085,-0.23558,-0.13561,-1060.00565,-0.24375,-0.13872,1540.210357704,-1248.35933,-0.24212,-0.16048
3892,4035,c1cnc(cc1N)-c2nccc(N)c2N,IYICJCUGCGUMTK-UHFFFAOYSA-N,-2.692,209.45233,-32.66225,396.55761,5.09846,-870.62361,-0.18783,-0.09885,-870.65586,-0.19352,-0.10159,1190.659381578,-660.71112,-0.1594,-0.07426
3893,4036,Oc1c(O)nc(cc1O)-c2ncc(O)c(O)c2O,IYLPXZCWPQSRBF-UHFFFAOYSA-N,-2.097,282.73755,-52.23603,510.32043,6.03208,-1248.35482,-0.23306,-0.13549,-1248.40172,-0.2524,-0.1362,2000.307825706,-826.62245,-0.15416,-0.05631
3894,4037,Oc1cc(O)c(O)nc1-c2ncc(O)cc2,IYWUMZXUQDOLIV-UHFFFAOYSA-N,-1.796,318.73395,-40.51399,561.96762,6.45594,-2365.04263,-0.27132,-0.1592,-2365.08329,-0.26412,-0.14511,2630.924939127,-826.6195,-0.14368,-0.05236
3895,4038,Nc1ccc(N)nc1-c2nc(N)c(N)cc2,IZHUIXJUFGEYOJ-UHFFFAOYSA-N,-3.208,286.15779,-51.27415,510.51958,6.03372,-1248.3529,-0.23881,-0.12892,-1248.39935,-0.24555,-0.13436,1983.940818604,-660.71121,-0.17018,-0.06781
3896,4039,c1cnc(c(N)c1N)-c2nc(N)cc(N)c2N,JARIVXRIBLYRGN-UHFFFAOYSA-N,-3.522,332.38234,-71.7913,585.10949,6.64586,-1625.1255,-0.23955,-0.14153,-1625.19118,-0.25883,-0.14459,2931.091578143,-945.75916,-0.18646,-0.07591
3897,4040,n1ccccc1-c2nc(F)c(F)c(F)c2F,JBQBMOVPVZXFDN-UHFFFAOYSA-N,-3.104,308.37385,-57.50291,546.82611,6.33168,-1436.74513,-0.23982,-0.15157,-1436.79852,-0.2507,-0.15011,2355.153346634,-795.43435,-0.17561,-0.081
3898,4041,c1c(F)nc(cc1F)-c2nc(F)cc(F)c2F,JBQNSYIIPGMZCL-UHFFFAOYSA-N,-3.276,281.40143,-31.25292,515.58248,6.07527,-1741.62368,-0.24985,-0.13393,-1741.65428,-0.24779,-0.12784,1776.728731602,-716.0176,-0.14858,-0.0649
3899,4042,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,JDFYGLDCRTZUKO-UHFFFAOYSA-N,-0.413,222.57396,-27.62542,415.66344,5.25525,-716.01605,-0.14559,-0.071,-716.04688,-0.15993,-0.08445,1056.291936506,-771.3222,-0.1523,-0.06248
3900,4043,Oc1ccc(O)nc1-c2nccc(O)c2O,JGYFGVXZCXZRIQ-UHFFFAOYSA-N,-1.865,380.37115,-39.20053,640.11713,7.0973,-3611.86256,-0.28058,-0.18102,-3611.90181,-0.27138,-0.16429,4768.467138976,-891.38849,-0.23071,-0.10584
3901,4044,c1cnc(cc1O)-c2nccc(c2)O,JHDFNETXVFHWEE-UHFFFAOYSA-N,-1.793,232.33,-35.96337,434.97863,5.41377,-771.319,-0.15817,-0.05902,-771.35719,-0.17517,-0.07434,1163.575129391,-990.56701,-0.24699,-0.11878
3902,4045,n1cc(C(=O)O)ccc1-c2ncc(C(=O)O)cc2C(=O)O,JHKJRVHHHQRLJT-UHFFFAOYSA-N,-2.206,212.47205,-42.26515,404.80394,5.16613,-870.60597,-0.18166,-0.08452,-870.65117,-0.19457,-0.0938,1161.852826363,-2988.45283,-0.27863,-0.15332
3903,4046,c1c(O)nc(c(O)c1O)-c2nc(O)ccc2O,JHVJUUOVBSYCQY-UHFFFAOYSA-N,-1.961,194.65238,-11.62855,375.77823,4.92792,-550.0985,-0.18011,-0.08232,-550.1078,-0.18969,-0.09159,716.538363243,-795.46004,-0.19053,-0.09742
3904,4047,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)ccc2C(=O)O,JJWQEVANIXLDGS-UHFFFAOYSA-N,-1.94,300.31326,-55.44869,529.64607,6.19068,-1436.74246,-0.24103,-0.13866,-1436.79336,-0.25218,-0.13991,2460.420466162,-645.10798,-0.21449,-0.08339
3905,4048,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2ncc(cc2)S(=O)(=O)O,JKDFZTVEJWXEHJ-UHFFFAOYSA-N,-0.616,225.87724,-35.50505,426.41745,5.34351,-716.0162,-0.16659,-0.05988,-716.05425,-0.17969,-0.07744,1025.289188948,-1059.97087,-0.23554,-0.1356
3906,4049,O=C(O)c(n1)cccc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,JKNLZJWXWCTELZ-UHFFFAOYSA-N,-2.153,209.59436,-35.27555,401.78365,5.14135,-795.43085,-0.18791,-0.07486,-795.46688,-0.19733,-0.08643,1022.723763007,-870.62365,-0.18785,-0.09884
3907,4050,O=C(O)c(c1)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,JKTBRRJWTQCVBJ-UHFFFAOYSA-N,-2.209,366.4898,-30.96719,605.26939,6.81131,-3611.8817,-0.29102,-0.181,-3611.91073,-0.27938,-0.16319,4928.566896386,-1248.3551,-0.23303,-0.13548
3908,4051,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,JNONCKZIZIWVRF-UHFFFAOYSA-N,-2.064,328.5507,-65.9444,570.94269,6.5296,-1625.13463,-0.24737,-0.14483,-1625.1951,-0.25644,-0.14391,2906.073660328,-2365.04264,-0.27137,-0.15924
3909,4052,n1cc(S(=O)(=O)O)ccc1-c2nccc(c2)S(=O)(=O)O,JNZFWYHUYPWHJM-UHFFFAOYSA-N,-1.51,319.76187,-39.85505,559.00692,6.43164,-2365.04499,-0.27403,-0.15519,-2365.08522,-0.26626,-0.13803,2653.529742354,-1248.35361,-0.23886,-0.1289
3910,4053,Nc1ccc(N)nc1-c2nc(N)ccc2N,JOENNSHTZIVMAW-UHFFFAOYSA-N,-3.021,218.10935,-13.51191,417.6116,5.27124,-990.56106,-0.23823,-0.11174,-990.57215,-0.23841,-0.11175,1170.782213427,-1625.1258,-0.23937,-0.14158
3911,4054,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,JPIGIZGTYXXUGM-UHFFFAOYSA-N,-0.473,200.25623,-21.33889,384.77382,5.00175,-720.28028,-0.19734,-0.08852,-720.30024,-0.2075,-0.09345,937.748330561,-1436.74559,-0.23964,-0.15152
3912,4055,c1cnc(cc1N)-c2nc(N)c(N)c(N)c2N,JPNMCNBUCNXYGQ-UHFFFAOYSA-N,-3.589,261.87823,-38.53961,477.2325,5.76054,-1059.97078,-0.23486,-0.14319,-1060.00528,-0.24365,-0.14352,1541.331506178,-1741.62422,-0.25001,-0.13398
3913,4056,Oc1cc(O)c(O)nc1-c2nc(O)cc(c2)O,JPXJYMDRWBKIPQ-UHFFFAOYSA-N,-1.668,236.59061,-41.40361,442.31281,5.47396,-771.32645,-0.16199,-0.05552,-771.37165,-0.17733,-0.07498,1141.436447548,-716.01605,-0.14557,-0.07097
3914,4057,n1ccccc1-c2ncccc2N,JQTIUAVTCSZFNT-UHFFFAOYSA-N,-1.955,330.96528,-28.25408,576.53026,6.57545,-2988.41747,-0.25466,-0.17142,-2988.44488,-0.24694,-0.16395,3915.500461258,-3611.86259,-0.2806,-0.18107
3915,4058,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,JROSVVJSDNWNRE-UHFFFAOYSA-N,-2.123,381.51684,-39.97777,651.45178,7.19032,-3611.82929,-0.27408,-0.17948,-3611.86975,-0.26179,-0.16692,4862.51232033,-771.31928,-0.15818,-0.05901
3916,4059,c1cnc(cc1N)-c2nc(N)c(N)c(c2)N,JTZJKLWSHQVTQX-UHFFFAOYSA-N,-3.078,427.66572,-44.82765,719.02106,7.74484,-4235.24655,-0.28913,-0.18191,-4235.292,-0.27886,-0.16073,5839.085665095,-870.60605,-0.18163,-0.08449
3917,4060,Oc1c(O)nc(cc1O)-c2ncc(O)cc2,JUONQIOZVXKQCM-UHFFFAOYSA-N,-1.728,225.75104,-29.86608,424.68044,5.32925,-716.02166,-0.15091,-0.06684,-716.0568,-0.16913,-0.08345,1038.272558935,-550.0985,-0.18015,-0.08236
3918,4061,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,JWOOTZRPXSJNOM-UHFFFAOYSA-N,-0.569,242.65495,-41.13348,450.3727,5.5401,-826.62738,-0.14874,-0.05473,-826.67343,-0.16729,-0.07196,1285.050428003,-1436.74287,-0.24106,-0.13867
3919,4062,O=C(O)c(c1)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,JWVCTQXBHAPKRC-UHFFFAOYSA-N,-2.002,202.32951,-21.01276,387.82505,5.02679,-795.46116,-0.19757,-0.09181,-795.48066,-0.20374,-0.09559,1071.207575112,-716.0163,-0.1666,-0.05991
3920,4063,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncc(cc2)S(=O)(=O)O,JXPUVLJFHCPKHU-UHFFFAOYSA-N,-0.52,211.10205,-36.50644,403.68838,5.15698,-870.60174,-0.18168,-0.0826,-870.64041,-0.19654,-0.09097,1171.677864908,-795.43155,-0.18785,-0.07476
3921,4064,Fc1ccc(F)nc1-c2nc(F)c(F)cc2F,JZEXLIVZRNDARO-UHFFFAOYSA-N,-3.279,271.52971,-30.05749,488.92755,5.85652,-1741.62972,-0.25583,-0.14147,-1741.65916,-0.25286,-0.13142,1883.289559113,-3611.88174,-0.291,-0.18098
3922,4065,Oc1cnc(c(O)c1O)-c2ncccc2,JZIYXMKKAGGSCG-UHFFFAOYSA-N,-1.661,207.92879,-9.44386,399.27027,5.12072,-792.26243,-0.23166,-0.10676,-792.26812,-0.232,-0.10745,905.701959241,-1625.13517,-0.24723,-0.14492
3923,4066,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)ccc2,JZNZBCUSCJKRJY-UHFFFAOYSA-N,-2.126,220.96872,-28.90895,415.21769,5.2516,-716.0137,-0.15583,-0.06001,-716.04293,-0.1705,-0.07354,1050.390966449,-2365.04507,-0.27406,-0.1552
3924,4067,c1c(N)nc(cc1N)-c2nc(N)c(N)c(c2)N,JZUBKLFQMFDMPM-UHFFFAOYSA-N,-3.357,223.93688,-12.39161,426.77042,5.34641,-1089.69531,-0.24894,-0.11178,-1089.70414,-0.24803,-0.11166,1301.841011111,-990.56099,-0.23822,-0.11175
3925,4068,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2,KBZCELWOUCHBLM-UHFFFAOYSA-N,-0.862,239.13782,-37.33771,441.21464,5.46495,-826.6222,-0.14933,-0.05556,-826.66352,-0.16672,-0.0706,1300.877475281,-720.28056,-0.19734,-0.08851
3926,4069,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,KCPITXAYUKJKCP-UHFFFAOYSA-N,-0.614,201.16402,-9.37301,389.43318,5.03999,-693.10296,-0.22799,-0.09848,-693.10875,-0.2305,-0.1021,793.242160409,-1059.97087,-0.23471,-0.14312
3927,4070,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)c(c2)S(=O)(=O)O,KDWNNFOYFPDDSI-UHFFFAOYSA-N,-0.274,341.24179,-36.20923,586.83698,6.66004,-2988.43226,-0.26676,-0.16272,-2988.46795,-0.26105,-0.15188,3721.851147092,-771.32702,-0.16196,-0.05549
3928,4071,Nc1ccc(N)nc1-c2nc(N)cc(c2)N,KFVSSEURPYRRCF-UHFFFAOYSA-N,-3.114,211.76598,-36.86511,403.15286,5.15258,-870.60564,-0.19614,-0.08394,-870.64384,-0.20575,-0.09184,1166.158378654,-2988.41766,-0.25465,-0.1712
3929,4072,c1c(N)nc(c(N)c1N)-c2nc(N)c(N)c(c2)N,KGHPQAHUQKZFCN-UHFFFAOYSA-N,-3.623,240.86481,-29.58166,449.13744,5.52997,-871.58212,-0.22872,-0.1178,-871.60744,-0.23871,-0.12336,1186.466444391,-3611.8294,-0.2739,-0.17933
3930,4073,c1cnc(c(O)c1O)-c2nccc(O)c2O,KGTLLZFATVDCCC-UHFFFAOYSA-N,-1.669,228.94923,-33.58728,425.88374,5.33913,-871.56411,-0.22071,-0.11795,-871.59425,-0.24731,-0.11805,1277.473335775,-716.02171,-0.15092,-0.06686
3931,4074,Oc1c(O)nc(c(O)c1O)-c2nccc(c2)O,KIAXXJRMIVQXKI-UHFFFAOYSA-N,-2.211,204.71799,-29.46395,389.92881,5.04405,-795.46053,-0.1863,-0.10113,-795.48893,-0.19313,-0.10417,1065.453225577,-826.62773,-0.1488,-0.05478
3932,4075,n1cc(S(=O)(=O)O)ccc1-c2ncccc2S(=O)(=O)O,KJGVYYCYCYGKLQ-UHFFFAOYSA-N,-1.393,279.79727,-48.48647,503.61973,5.97709,-1248.35041,-0.23568,-0.14475,-1248.39456,-0.24622,-0.14534,1973.932660163,-795.46153,-0.19759,-0.09181
3933,4076,c1cnc(cc1F)-c2nc(F)c(F)cc2,KJJFQLMWYHWTIS-UHFFFAOYSA-N,-2.919,206.19161,-23.6002,395.84463,5.0926,-605.39943,-0.18207,-0.07164,-605.42291,-0.19041,-0.08597,803.743230947,-870.60177,-0.18167,-0.08258
3934,4077,c1cnc(c(N)c1N)-c2ncc(N)cc2N,KJTMWSCMWXKTDY-UHFFFAOYSA-N,-3.208,193.21315,-15.36793,375.26493,4.92371,-569.96015,-0.20878,-0.09139,-569.97299,-0.21747,-0.09928,703.865396606,-1741.63007,-0.25591,-0.14148
3935,4078,Fc1cnc(c(F)c1F)-c2nc(F)cc(F)c2F,KKWFPWYPSZUJMR-UHFFFAOYSA-N,-3.517,294.80684,-49.36169,531.30184,6.20427,-1248.37052,-0.24049,-0.13303,-1248.4144,-0.24799,-0.13645,1903.349580733,-792.26243,-0.23168,-0.10678
3936,4079,Nc1cnc(c(N)c1N)-c2nc(N)cc(N)c2N,KLJSZYSSKAPXFC-UHFFFAOYSA-N,-3.448,218.50261,-13.49841,417.6169,5.27129,-990.54754,-0.24399,-0.11154,-990.55792,-0.24331,-0.11197,1157.653182232,-716.01377,-0.15583,-0.06002
3937,4080,c1cnc(cc1F)-c2ncc(F)cc2,KLYTZTXUSLBONA-UHFFFAOYSA-N,-2.745,233.84509,-35.266,436.66488,5.42761,-771.32119,-0.147,-0.06127,-771.36054,-0.16432,-0.07825,1160.234202453,-1089.69522,-0.24896,-0.11182
3938,4081,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,KMSRDAUXQVGMJP-UHFFFAOYSA-N,-0.443,217.07844,-31.79789,412.30022,5.22765,-660.7101,-0.17069,-0.0643,-660.74208,-0.18387,-0.08171,909.275124145,-826.62277,-0.14933,-0.05554
3939,4082,c1c(O)nc(cc1O)-c2ncc(O)c(O)c2O,KMZDCENIDATXPU-UHFFFAOYSA-N,-1.65,239.49586,-28.61006,450.21205,5.53879,-871.58583,-0.23153,-0.13019,-871.60971,-0.23949,-0.1343,1151.38433287,-693.10294,-0.22802,-0.09852
3940,4083,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)ccc2,KNUSKSGBENWYRI-UHFFFAOYSA-N,-2.431,404.00988,-38.77458,660.65644,7.26586,-4235.26351,-0.29323,-0.18096,-4235.30148,-0.28408,-0.16328,6107.89752805,-2988.43229,-0.26675,-0.16267
3941,4084,O=C(O)c1cccnc1-c2ncccc2C(=O)O,KNVZVRWMLMPTTJ-UHFFFAOYSA-N,-2.101,206.10448,-14.5073,397.22325,5.10392,-792.24239,-0.22946,-0.09648,-792.25466,-0.23281,-0.10175,908.558717623,-870.60572,-0.19616,-0.08396
3942,4085,Oc1ccc(O)nc1-c2nc(O)ccc2O,KOFSGYIUONLXMR-UHFFFAOYSA-N,-1.786,261.62403,-41.18993,478.59499,5.77172,-1059.95778,-0.23204,-0.12591,-1059.99457,-0.23909,-0.13352,1598.702724463,-871.58249,-0.22885,-0.11781
3943,4086,O=C(O)c1c(C(=O)O)c(ncc1)-c2ncc(C(=O)O)c(c2)C(=O)O,KQDGEPGMYZLROF-UHFFFAOYSA-N,-2.076,206.1781,-28.82804,393.82517,5.07603,-795.44602,-0.1972,-0.08921,-795.4742,-0.20504,-0.09461,1051.349139738,-871.56471,-0.22069,-0.11788
3944,4087,n1ccccc1-c2ncc(N)c(c2)N,KQHKVIWOVFPKEM-UHFFFAOYSA-N,-2.104,261.04986,-39.59845,476.28813,5.75279,-1059.9624,-0.22981,-0.12579,-1059.99816,-0.23927,-0.1346,1591.976612727,-795.46103,-0.18627,-0.1011
3945,4088,n1c(O)cccc1-c2ncccc2,KQMDYEHNMPSHJE-UHFFFAOYSA-N,-2.07,210.8199,-14.3805,405.86389,5.17483,-891.39983,-0.23919,-0.10495,-891.41201,-0.24228,-0.10794,1056.738531778,-1248.35071,-0.23555,-0.14477
3946,4089,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)cc(c2)C(=O)O,KSVSUDAVLCEDJU-UHFFFAOYSA-N,-1.984,331.9163,-34.55086,560.28825,6.44216,-2988.45138,-0.27553,-0.16682,-2988.48517,-0.27359,-0.14358,3850.824656987,-605.39949,-0.18205,-0.07162
3947,4090,c1cnc(c(F)c1F)-c2nc(F)c(F)c(F)c2,KURALSSDJGJUNW-UHFFFAOYSA-N,-3.084,208.29782,-28.30003,395.91772,5.0932,-870.62388,-0.19146,-0.09299,-870.65154,-0.19725,-0.0966,1193.244482846,-569.96019,-0.20878,-0.09141
3948,4091,Nc1ccc(N)nc1-c2nc(N)c(N)c(c2)N,KUSHZBAGHBXWGL-UHFFFAOYSA-N,-3.42,308.69428,-61.32639,547.81499,6.33979,-1436.74136,-0.23698,-0.1301,-1436.79759,-0.25187,-0.13782,2452.487552433,-1248.37093,-0.24055,-0.13295
3949,4092,Nc1cnc(cc1N)-c2nc(N)ccc2,KVNZPKLRZNWLJV-UHFFFAOYSA-N,-2.515,219.54448,-43.37058,413.59312,5.23826,-1020.92963,-0.17376,-0.08238,-1020.97528,-0.18368,-0.08911,1448.029966853,-990.54749,-0.24401,-0.11156
3950,4093,n1cc(C(=O)O)ccc1-c2ncc(cc2)C(=O)O,KVQMUHHSWICEIH-UHFFFAOYSA-N,-2.304,404.75749,-37.72175,675.01537,7.3837,-4235.25366,-0.28939,-0.18513,-4235.29107,-0.27891,-0.16861,6047.744322448,-771.32163,-0.14701,-0.06126
3951,4094,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,KXFJDYLMYRKUBE-UHFFFAOYSA-N,-0.558,374.62864,-41.83657,620.4723,6.93608,-3611.85655,-0.28496,-0.17212,-3611.89864,-0.276,-0.15647,4937.466873585,-660.71015,-0.17069,-0.0643
3952,4095,n1cc(F)ccc1-c2ncc(F)cc2F,KXKIAEFVLXSCLZ-UHFFFAOYSA-N,-3.05,284.04982,-54.29446,511.68991,6.04332,-1248.35294,-0.23208,-0.1423,-1248.4018,-0.25168,-0.1412,2017.729954762,-871.58626,-0.23158,-0.13014
3953,4096,n1ccccc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,KXSCZFQPVVZABX-UHFFFAOYSA-N,-2.21,236.32585,-30.27955,440.31465,5.45756,-871.57345,-0.22852,-0.12122,-871.59963,-0.23782,-0.12744,1219.438768725,-4235.26343,-0.29322,-0.18096
3954,4097,n1c(O)cccc1-c2ncc(O)c(O)c2O,KYCJTMRJZRXDKJ-UHFFFAOYSA-N,-1.939,205.81783,-14.80857,398.13518,5.1114,-792.25494,-0.23303,-0.10489,-792.26779,-0.2399,-0.1089,921.645546069,-792.24235,-0.22946,-0.09649
3955,4098,n1ccccc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,KYMMTLQIAUXOEU-UHFFFAOYSA-N,-2.173,282.83495,-31.51104,511.36059,6.04062,-1741.6265,-0.25494,-0.1341,-1741.6572,-0.25003,-0.1249,1786.618262537,-1059.95784,-0.23203,-0.12591
3956,4099,c1cnc(c(F)c1F)-c2nc(F)ccc2F,KYWDPHNFNZJZLN-UHFFFAOYSA-N,-3.155,212.34935,-14.76765,408.88249,5.1996,-891.40351,-0.23712,-0.1099,-891.41563,-0.24401,-0.11184,1036.075794141,-795.44644,-0.1972,-0.08917
3957,4100,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,KZOOXLMGACZFHN-UHFFFAOYSA-N,-0.545,341.16501,-35.70666,585.11912,6.64594,-2988.43293,-0.26699,-0.16382,-2988.46853,-0.26098,-0.15203,3703.064694839,-1059.96248,-0.22973,-0.12575
3958,4101,c1c(O)nc(c(O)c1O)-c2nccc(O)c2O,LAJWFNFWTPSMRP-UHFFFAOYSA-N,-1.976,346.88306,-37.3778,603.63824,6.79792,-2988.44521,-0.26998,-0.16883,-2988.48226,-0.26381,-0.15215,3751.981798239,-891.39976,-0.2392,-0.10498
3959,4102,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,LBPNEISREHPDJB-UHFFFAOYSA-N,-2.128,197.43547,-18.90036,383.56709,4.99185,-550.09282,-0.18234,-0.07153,-550.10978,-0.18894,-0.08475,697.704640081,-2988.45151,-0.27553,-0.16675
3960,4103,Oc1c(O)nc(c(O)c1O)-c2nc(O)c(O)cc2O,LCQMOWZXABVRRD-UHFFFAOYSA-N,-2.01,207.86681,-26.55223,396.16183,5.09521,-870.61644,-0.19486,-0.0865,-870.64217,-0.20118,-0.09105,1190.124025934,-870.62389,-0.19148,-0.093
3961,4104,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,LDHPYOZXHWYXFG-UHFFFAOYSA-N,-0.538,201.92255,-14.27883,383.68113,4.99278,-605.40621,-0.16609,-0.07635,-605.41836,-0.17592,-0.08582,833.241471082,-1436.74159,-0.23697,-0.13013
3962,4105,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,LDVHEDTVUFDUKU-UHFFFAOYSA-N,-0.659,224.15463,-12.21689,426.78965,5.34656,-1089.70292,-0.24466,-0.11585,-1089.71199,-0.24296,-0.11444,1305.499026717,-1020.92962,-0.17372,-0.08234
3963,4106,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)ccc2C(=O)O,LFPOFEDTXXYYBV-UHFFFAOYSA-N,-2.05,282.63301,-49.66124,508.99795,6.02123,-1248.35249,-0.23529,-0.13847,-1248.39747,-0.24482,-0.14242,1974.813549833,-4235.25375,-0.28936,-0.18512
3964,4107,n1ccccc1-c2ncc(C(=O)O)cc2C(=O)O,LFUJDYOAQRRSFP-UHFFFAOYSA-N,-2.139,231.79772,-11.47723,439.10676,5.44765,-1188.85057,-0.24812,-0.12322,-1188.8582,-0.24304,-0.11918,1411.469922464,-3611.85667,-0.28497,-0.17212
3965,4108,Fc1cccnc1-c2nc(F)cc(F)c2,LGVYEZSPHLSVQI-UHFFFAOYSA-N,-2.602,219.10396,-13.53303,419.26463,5.28481,-990.56016,-0.23976,-0.11705,-990.57117,-0.23781,-0.11575,1155.29761205,-1248.35356,-0.23203,-0.14231
3966,4109,O=S(=O)(O)c(n1)cccc1-c2ncc(cc2)S(=O)(=O)O,LLAYGJJAZRUWCA-UHFFFAOYSA-N,-1.463,371.49641,-91.593,640.13653,7.09746,-2001.89057,-0.24332,-0.15154,-2001.97493,-0.26103,-0.15352,4041.985970105,-871.57367,-0.22749,-0.12133
3967,4110,c1cnc(cc1F)-c2nc(F)cc(F)c2F,LOBJYAUEYSHYFN-UHFFFAOYSA-N,-3.176,368.49621,-34.24104,614.53572,6.88736,-3611.86572,-0.2852,-0.16173,-3611.89837,-0.27634,-0.14939,4943.305530715,-792.25488,-0.23296,-0.10487
3968,4111,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,LOSMYENOJHJGFM-UHFFFAOYSA-N,-0.503,213.27273,-18.87019,408.13009,5.19343,-683.18864,-0.22315,-0.1141,-683.2037,-0.23393,-0.1214,867.342988179,-1741.62681,-0.25488,-0.13404
3969,4112,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2,LQHZXMFTIPJBLQ-UHFFFAOYSA-N,-0.561,360.21335,-34.07313,603.99479,6.80085,-3611.84906,-0.27945,-0.16511,-3611.88016,-0.27418,-0.15655,4979.574262418,-891.40341,-0.23706,-0.10997
3970,4113,n1ccccc1-c2ncc(N)cc2,LRBYBVNTZSPBNA-UHFFFAOYSA-N,-2.217,212.20114,-13.86122,406.27977,5.17824,-891.39578,-0.23848,-0.10584,-891.40731,-0.23939,-0.10839,1035.809566605,-2988.43299,-0.26702,-0.16381
3971,4114,Oc1cnc(c(O)c1O)-c2nccc(O)c2O,LSOAJAGDYPXNAO-UHFFFAOYSA-N,-2.222,205.70577,-14.40271,397.93314,5.10974,-792.24539,-0.22585,-0.10229,-792.25778,-0.23401,-0.10682,923.579198597,-2988.44527,-0.27,-0.16886
3972,4115,Nc1cccnc1-c2ncccc2N,LSSHHQCMLSBUMT-UHFFFAOYSA-N,-2.006,347.01344,-81.17603,616.32604,6.90205,-1813.50325,-0.24011,-0.14892,-1813.57783,-0.26098,-0.15079,3485.447730335,-550.0928,-0.18234,-0.07154
3973,4116,Fc1ccc(F)nc1-c2nc(F)c(F)c(F)c2F,LSTBMUIAWQPTRL-UHFFFAOYSA-N,-3.582,223.72507,-30.7925,420.74973,5.297,-716.02024,-0.16687,-0.0633,-716.05513,-0.18355,-0.0792,1041.373752989,-870.61645,-0.19483,-0.08649
3974,4117,n1cc(C(=O)O)ccc1-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,LTMXKWPVDKZQOJ-UHFFFAOYSA-N,-2.115,241.17182,-40.58876,447.30981,5.51497,-826.62064,-0.15679,-0.04978,-826.66536,-0.17144,-0.06725,1282.469834065,-605.40624,-0.16607,-0.07634
3975,4118,Fc1c(F)nc(cc1F)-c2nc(F)c(F)c(F)c2F,LTSFJWZKSLIWFX-UHFFFAOYSA-N,-3.75,201.02645,-9.55422,389.32981,5.03914,-693.10579,-0.23205,-0.10168,-693.11176,-0.23782,-0.1053,796.710859598,-1089.70288,-0.24467,-0.11589
3976,4119,Fc1ccc(F)nc1-c2nc(F)c(F)c(F)c2,LTTMJTJUGLCTKH-UHFFFAOYSA-N,-3.101,405.25844,-39.79766,658.08799,7.24478,-4235.26527,-0.29498,-0.17897,-4235.3042,-0.2846,-0.16063,6156.09624437,-1248.35271,-0.23527,-0.13847
3977,4120,O=C(O)c1c(C(=O)O)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,LURXQNOTBIUEBH-UHFFFAOYSA-N,-2.081,371.36085,-38.08666,626.27449,6.98369,-3611.8608,-0.28242,-0.16436,-3611.89717,-0.27539,-0.1556,4959.939373583,-1188.85057,-0.24814,-0.12326
3978,4121,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,LUYPFJXLNGNGAN-UHFFFAOYSA-N,-0.572,203.92136,-28.48335,389.22548,5.03828,-795.45142,-0.18297,-0.0911,-795.48021,-0.19188,-0.09645,1066.786549299,-990.5601,-0.23975,-0.11703
3979,4122,n1ccccc1-c2ncc(cc2)C(=O)O,LWMHPOLRJIRLPN-UHFFFAOYSA-N,-2.325,217.48976,-13.14967,416.69924,5.26375,-990.54679,-0.24136,-0.10792,-990.5571,-0.24212,-0.10908,1174.461778277,-2001.8908,-0.24335,-0.15154
3980,4123,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,LXCGEVFWRGKMBZ-UHFFFAOYSA-N,-0.616,215.17791,-27.08153,408.57127,5.19705,-660.70321,-0.15664,-0.0576,-660.73193,-0.17121,-0.07307,913.51589242,-3611.86568,-0.28532,-0.16183
3981,4124,Fc1cnc(c(F)c1F)-c2nc(F)ccc2,LZPYMNPPKIUDFJ-UHFFFAOYSA-N,-3.244,231.85376,-36.16846,433.04131,5.39787,-771.31996,-0.16051,-0.05704,-771.35874,-0.17427,-0.07321,1163.146843127,-683.18864,-0.22317,-0.1141
3982,4125,n1ccccc1-c2nc(F)c(F)cc2F,MGCTUTOSDWTCKN-UHFFFAOYSA-N,-2.913,198.81324,-15.73682,385.40185,5.0069,-693.0907,-0.2243,-0.09575,-693.10472,-0.23903,-0.1028,813.329678746,-3611.84911,-0.2795,-0.16523
3983,4126,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,MHPAUYDGKRYDOX-UHFFFAOYSA-N,-2.277,283.59539,-48.20813,513.89687,6.06143,-1248.35686,-0.2401,-0.1525,-1248.40017,-0.24963,-0.15088,1937.179995675,-891.39568,-0.23847,-0.10583
3984,4127,c1cnc(c(N)c1N)-c2nc(N)cc(c2)N,MIGKJAQMWNNIRR-UHFFFAOYSA-N,-3.148,190.02516,-11.51433,369.4194,4.87574,-569.96207,-0.20047,-0.09404,-569.97121,-0.21229,-0.09981,719.904971496,-792.24537,-0.22588,-0.10232
3985,4128,Nc1cnc(c(N)c1N)-c2nc(N)c(N)c(c2)N,MISSATCVRAQHEV-UHFFFAOYSA-N,-3.482,363.48838,-39.78061,622.39287,6.95184,-2988.46004,-0.28147,-0.16776,-2988.49888,-0.26825,-0.15101,3534.092094522,-1813.50365,-0.24013,-0.1489
3986,4129,c1cnc(cc1F)-c2nccc(F)c2,MKQUGHDXOCXHMY-UHFFFAOYSA-N,-2.574,239.41344,-39.23069,441.13813,5.46432,-826.62138,-0.14471,-0.06084,-826.66302,-0.16037,-0.07555,1307.031803106,-716.02029,-0.1669,-0.06331
3987,4130,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(S(=O)(=O)O)c2S(=O)(=O)O,MMWVHIZQTUDECD-UHFFFAOYSA-N,-0.562,202.0825,-25.95603,387.00294,5.02004,-720.29533,-0.18909,-0.09741,-720.31962,-0.19964,-0.10258,931.940896005,-826.62097,-0.1568,-0.0498
3988,4131,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,MOGQGRGGBYEYEU-UHFFFAOYSA-N,-0.7,213.18293,-32.95087,404.01934,5.15969,-945.7774,-0.18567,-0.08486,-945.81024,-0.19319,-0.09057,1323.940366646,-693.10576,-0.2321,-0.10171
3989,4132,Oc1cc(O)c(O)nc1-c2ncccc2O,MOIMXHFVNRJMBZ-UHFFFAOYSA-N,-1.897,218.0764,-13.04536,417.54527,5.2707,-990.55262,-0.23764,-0.1064,-990.56271,-0.23831,-0.10774,1164.080324092,-4235.26542,-0.29496,-0.17898
3990,4133,Fc1cnc(c(F)c1F)-c2nc(F)ccc2F,MPMHCJIBFHQRSP-UHFFFAOYSA-N,-3.263,195.67264,-20.65042,378.787,4.95262,-645.12101,-0.19844,-0.09052,-645.14105,-0.21253,-0.09852,820.020877896,-3611.86078,-0.28248,-0.16454
3991,4134,n1cc(N)ccc1-c2ncc(N)cc2N,MQQQSTRGJKIZLU-UHFFFAOYSA-N,-2.3,260.32279,-37.05445,480.98499,5.79133,-1059.97248,-0.23657,-0.14862,-1060.00532,-0.24498,-0.14824,1514.316366682,-795.45153,-0.18296,-0.09103
3992,4135,c1cnc(c(N)c1N)-c2nc(N)c(N)c(c2)N,MTVHJDZBXNXICF-UHFFFAOYSA-N,-3.544,207.3672,-25.20412,399.27151,5.12073,-605.40028,-0.18162,-0.06663,-605.42716,-0.19239,-0.08187,796.121514847,-990.54669,-0.24135,-0.10794
3993,4136,Fc1cccnc1-c2nccc(F)c2,MUOBONLWLBYSCS-UHFFFAOYSA-N,-2.481,209.10706,-30.86188,397.04362,5.10244,-870.61511,-0.18677,-0.09221,-870.64579,-0.19442,-0.09638,1187.886907094,-660.70327,-0.15664,-0.05761
3994,4137,O=C(O)c1cc(C(=O)O)cnc1-c2ncc(C(=O)O)c(c2)C(=O)O,MVBKHPDAHLIDGW-UHFFFAOYSA-N,-1.914,209.08677,-39.68502,402.32155,5.14576,-795.42972,-0.18368,-0.07466,-795.47292,-0.19417,-0.08715,1022.477803695,-771.3203,-0.16053,-0.05706
3995,4138,Oc1cccnc1-c2ncccc2,MWPGSUYGVCNVKP-UHFFFAOYSA-N,-1.967,208.69656,-32.52453,397.01639,5.10222,-870.61447,-0.18357,-0.08854,-870.64737,-0.19181,-0.09347,1188.853428169,-693.09066,-0.22433,-0.09575
3996,4139,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,NBQAEHNUQPBTMX-UHFFFAOYSA-N,-0.436,211.9305,-14.59952,405.93837,5.17544,-891.38876,-0.23646,-0.10248,-891.40051,-0.24241,-0.10558,1033.533928086,-1248.35745,-0.24031,-0.15249
3997,4140,Nc1ccc(N)nc1-c2nc(N)c(N)c(N)c2N,NBQPBSVOQGNNTG-UHFFFAOYSA-N,-3.441,232.70352,-35.89494,433.49979,5.40163,-771.31327,-0.1529,-0.05706,-771.35156,-0.16868,-0.07085,1157.690767672,-569.96206,-0.20043,-0.09403
3998,4141,Oc1ccc(O)nc1-c2nc(O)ccc2,NDLODEWWLXXKJE-UHFFFAOYSA-N,-2.054,364.26487,-36.292,593.18603,6.71214,-3611.83201,-0.26754,-0.17563,-3611.86817,-0.26583,-0.16874,5114.767879473,-2988.45998,-0.28148,-0.16776
3999,4142,Oc1c(O)nc(c(O)c1O)-c2nccc(O)c2O,NFEVKBKVWXOQPW-UHFFFAOYSA-N,-1.948,260.39374,-38.74695,473.28266,5.72812,-1059.96727,-0.23097,-0.12589,-1060.00215,-0.24142,-0.13109,1592.66574979,-826.62185,-0.14471,-0.06079
4000,4143,Fc1cc(F)cnc1-c2nc(F)c(F)cc2F,NGWNIBPSNQWGEB-UHFFFAOYSA-N,-3.286,267.15211,-39.03624,490.02916,5.86556,-1059.97883,-0.23633,-0.13136,-1060.01276,-0.24356,-0.13536,1506.572788484,-720.29574,-0.18909,-0.09739
4001,4144,c1cnc(cc1O)-c2ncccc2O,NHELQKXCAHOGIO-UHFFFAOYSA-N,-1.995,206.07266,-14.96035,397.7045,5.10787,-792.25152,-0.22979,-0.1031,-792.26479,-0.23274,-0.10687,914.165277442,-945.77736,-0.18567,-0.08487
4002,4145,n1cc(C(=O)O)ccc1-c2ncc(C(=O)O)c(c2)C(=O)O,NLOSIHOWQPNEBJ-UHFFFAOYSA-N,-2.219,197.54447,-16.95723,379.06823,4.95492,-720.29795,-0.19808,-0.0966,-720.31317,-0.20478,-0.09961,953.954447465,-990.55258,-0.23767,-0.10642
4003,4146,c1cnc(cc1N)-c2ncc(N)cc2,NMDHNTARELAJBR-UHFFFAOYSA-N,-2.174,236.36541,-30.73298,440.13091,5.45605,-871.57391,-0.22846,-0.12026,-871.60072,-0.23949,-0.12564,1212.686590157,-645.12102,-0.19844,-0.09048
4004,4147,Oc1ccc(O)nc1-c2ncc(O)c(O)c2O,NMUJLBQEHITJDL-UHFFFAOYSA-N,-2.223,208.29353,-9.22572,399.9442,5.12625,-792.26708,-0.2327,-0.10685,-792.27252,-0.23249,-0.1076,900.190306886,-1059.97256,-0.23668,-0.14868
4005,4148,n1c(O)c(O)ccc1-c2nc(O)c(O)cc2,NNEWMYSVJCPSJO-UHFFFAOYSA-N,-1.814,335.16849,-70.20564,587.42246,6.66484,-1625.13231,-0.23995,-0.13799,-1625.19766,-0.25149,-0.14108,2832.691714261,-605.40032,-0.18159,-0.06667
4006,4149,Oc1cc(O)c(O)nc1-c2nccc(O)c2O,NNFHNVDUNDHJSP-UHFFFAOYSA-N,-2.202,308.86354,-58.9799,548.3744,6.34438,-1436.74075,-0.242,-0.15425,-1436.79439,-0.25054,-0.15211,2379.931472781,-870.61515,-0.18677,-0.09222
4007,4150,c1cnc(c(F)c1F)-c2ncc(F)c(F)c2,NNQKOCNTIBWAEO-UHFFFAOYSA-N,-3.241,351.22501,-37.34601,608.17805,6.83518,-2988.46179,-0.28072,-0.17664,-2988.49872,-0.26968,-0.15875,3603.651210231,-795.42989,-0.18365,-0.07477
4008,4151,n1cc(N)ccc1-c2nc(N)c(N)c(N)c2N,NNRBDAWKTKGNQA-UHFFFAOYSA-N,-3.475,207.24865,-33.27771,395.56072,5.09027,-795.44337,-0.18144,-0.08691,-795.47676,-0.19494,-0.09495,1040.534720814,-870.61446,-0.18358,-0.08853
4009,4152,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,NPAICYRKMPJFFF-UHFFFAOYSA-N,-0.649,357.7179,-41.25389,608.97801,6.84174,-2988.43955,-0.26749,-0.1668,-2988.48074,-0.26476,-0.15349,3636.769254023,-891.38869,-0.23646,-0.1025
4010,4153,O=C(O)c1cccnc1-c2nc(C(=O)O)cc(c2)C(=O)O,NQEXXRHVBWWABU-UHFFFAOYSA-N,-2.276,195.94123,-21.15867,379.21717,4.95615,-645.11637,-0.19363,-0.08728,-645.13652,-0.20467,-0.09412,816.521197794,-771.31356,-0.1529,-0.05707
4011,4154,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)cc(c2)C(=O)O,NQVSDFLIZVSWOC-UHFFFAOYSA-N,-2.232,310.01317,-61.49914,545.35931,6.31964,-1436.74154,-0.24065,-0.13338,-1436.79763,-0.24871,-0.13733,2427.709860035,-3611.83221,-0.26763,-0.17563
4012,4155,n1cc(F)ccc1-c2nc(F)ccc2F,NRBSRPHQPQORQO-UHFFFAOYSA-N,-2.939,255.13046,-42.23977,468.89275,5.69209,-1059.96108,-0.22806,-0.12454,-1059.99866,-0.25229,-0.12657,1617.233412184,-1059.96731,-0.23097,-0.12587
4013,4156,c1cnc(c(O)c1O)-c2ncccc2O,NUJLEDYRXIGQHJ-UHFFFAOYSA-N,-1.91,191.89693,-15.42348,373.7145,4.91099,-593.93381,-0.21617,-0.0894,-593.94815,-0.23445,-0.09919,713.423069031,-1059.97887,-0.23641,-0.13138
4014,4157,O=C(O)c1cccnc1-c2ncc(cc2)C(=O)O,NUSSLUNQBXMQLK-UHFFFAOYSA-N,-2.233,215.05241,-9.26894,410.54608,5.21326,-891.4263,-0.23655,-0.11485,-891.43165,-0.23408,-0.11271,1016.78181965,-792.25146,-0.22981,-0.10315
4015,4158,n1cc(F)ccc1-c2nc(F)cc(F)c2,NVQZCOFOLVOZQB-UHFFFAOYSA-N,-2.847,231.61211,-33.99574,430.03589,5.37321,-771.31922,-0.1408,-0.06144,-771.35621,-0.15625,-0.07602,1174.037897771,-720.29841,-0.19807,-0.09656
4016,4159,O=C(O)c1c(C(=O)O)nc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,NVSXZKRQCFQNBB-UHFFFAOYSA-N,-2.003,318.91259,-40.55425,564.69222,6.4783,-2365.04244,-0.26963,-0.15665,-2365.08316,-0.26362,-0.14281,2649.622041133,-871.57405,-0.22843,-0.12025
4017,4160,O=C(O)c1cnc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,NYDKUABNVZOPTG-UHFFFAOYSA-N,-2.023,225.62195,-12.62585,429.82255,5.37145,-1089.70852,-0.24871,-0.12076,-1089.71778,-0.24494,-0.11828,1281.685963463,-792.26704,-0.23274,-0.10688
4018,4161,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,NYVCXOYHVFQVHQ-UHFFFAOYSA-N,-0.536,201.19243,-9.17364,388.43908,5.03183,-693.11216,-0.23098,-0.104,-693.11783,-0.23427,-0.10716,802.507694679,-1625.13279,-0.23998,-0.13802
4019,4162,Oc1ccc(O)nc1-c2ncc(O)c(c2)O,NZKJMZYJOOJRNC-UHFFFAOYSA-N,-1.918,206.96959,-35.23043,396.31821,5.09649,-795.43642,-0.18379,-0.07976,-795.47332,-0.19405,-0.08892,1039.160241141,-1436.74112,-0.24204,-0.15425
4020,4163,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,NZTUTBJYNXHODX-UHFFFAOYSA-N,-0.445,235.03882,-41.13438,440.22179,5.4568,-771.31687,-0.15832,-0.05135,-771.36117,-0.1734,-0.07026,1138.343363602,-2988.46176,-0.28072,-0.17667
4021,4164,n1cc(O)ccc1-c2ncccc2O,OAXOKMXKHLACDL-UHFFFAOYSA-N,-1.847,258.89761,-39.9045,472.33581,5.72035,-1059.96362,-0.22919,-0.12651,-1059.99957,-0.2402,-0.13128,1576.632609932,-795.44363,-0.1814,-0.08688
4022,4165,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,OBEUSNDSBJKOBN-UHFFFAOYSA-N,-2.128,236.86738,-9.89702,447.29194,5.51482,-1287.99388,-0.25334,-0.1222,-1287.9993,-0.2484,-0.11804,1573.46084156,-2988.43955,-0.26746,-0.16682
4023,4166,O=C(O)c1cccnc1-c2ncc(C(=O)O)cc2C(=O)O,OBNQAQCSDSNMBZ-UHFFFAOYSA-N,-2.256,216.21104,-31.15429,412.53603,5.22959,-660.70634,-0.17754,-0.06202,-660.73987,-0.1892,-0.07905,906.101590779,-645.11637,-0.19361,-0.08726
4024,4167,n1ccccc1-c2ncccc2F,OCNSWRLXLDQWEA-UHFFFAOYSA-N,-1.772,305.96326,-28.84428,536.44757,6.2465,-2365.04855,-0.26738,-0.15049,-2365.07649,-0.25763,-0.13832,2783.532814873,-1436.74187,-0.24066,-0.13339
4025,4168,c1c(F)nc(cc1F)-c2nc(F)c(F)cc2,OCXVTDWUACGWLG-UHFFFAOYSA-N,-3.223,203.46208,-18.15605,389.17042,5.03783,-605.40325,-0.17619,-0.0773,-605.42045,-0.18802,-0.08742,822.180476615,-1059.96113,-0.22808,-0.12455
4026,4169,Nc1ccc(N)nc1-c2nc(N)c(N)cc2N,OEJUIICFEUXFOU-UHFFFAOYSA-N,-3.512,205.46613,-15.03857,395.30765,5.0882,-792.23872,-0.23046,-0.097,-792.25151,-0.23774,-0.10235,917.309057808,-593.9338,-0.21619,-0.0894
4027,4170,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2nccc(c2)S(=O)(=O)O,OGALUXNUORNFPZ-UHFFFAOYSA-N,-0.377,407.70908,-39.68842,661.67547,7.27422,-4235.25108,-0.29035,-0.18395,-4235.29054,-0.28074,-0.1686,6070.318649109,-891.42627,-0.23661,-0.1149
4028,4171,c1c(F)nc(cc1F)-c2nc(F)c(F)c(F)c2F,OGMVLHPMZSVKLW-UHFFFAOYSA-N,-3.418,220.98144,-26.50872,413.24116,5.23537,-716.01683,-0.15337,-0.06884,-716.04486,-0.16746,-0.08168,1060.360184342,-771.31942,-0.14079,-0.06142
4029,4172,n1ccccc1-c2nc(F)cc(F)c2,OGTKHLLNJOVLJK-UHFFFAOYSA-N,-2.395,325.78915,-66.40564,563.90021,6.4718,-1625.12479,-0.24272,-0.14343,-1625.18643,-0.25453,-0.1417,2917.410264126,-2365.04245,-0.26962,-0.15663
4030,4173,n1c(O)c(O)ccc1-c2ncc(O)cc2O,OHZFCKAZQXUZFM-UHFFFAOYSA-N,-1.852,215.15251,-26.26138,407.75722,5.19037,-660.71183,-0.16321,-0.06473,-660.73976,-0.1773,-0.07986,922.113761852,-1089.70848,-0.24874,-0.12079
4031,4174,Nc1cnc(cc1N)-c2nc(N)c(N)c(c2)N,OIBUBIQVUNLWSV-UHFFFAOYSA-N,-3.269,210.15101,-21.11886,397.83179,5.10891,-683.17644,-0.22055,-0.09798,-683.19444,-0.23351,-0.10545,915.123107593,-693.11212,-0.23092,-0.10402
4032,4175,O=C(O)c1c(C(=O)O)c(ncc1)-c2ncc(cc2)C(=O)O,OIGAMDVJSHESGY-UHFFFAOYSA-N,-2.124,221.03067,-7.99531,419.29725,5.28508,-990.55954,-0.23904,-0.11387,-990.56297,-0.23548,-0.11083,1134.974241576,-795.43669,-0.18378,-0.07978
4033,4176,Fc1c(F)nc(c(F)c1F)-c2nc(F)c(F)c(F)c2F,OJZJHZCJENFYAR-UHFFFAOYSA-N,-3.999,212.39488,-37.5413,403.36893,5.15436,-870.61751,-0.18889,-0.0916,-870.65592,-0.2004,-0.09777,1167.891435723,-771.31733,-0.15833,-0.05135
4034,4177,c1cnc(cc1N)-c2ncc(N)c(c2)N,OLEPNUDNHGZEHV-UHFFFAOYSA-N,-2.443,217.84316,-29.6486,412.51179,5.22939,-660.71602,-0.16747,-0.06553,-660.74546,-0.18023,-0.08215,910.325625466,-1059.96367,-0.22907,-0.12648
4035,4178,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,OLOGXVDLHMJXAA-UHFFFAOYSA-N,-0.381,224.5658,-30.68388,423.21367,5.31722,-716.01687,-0.15095,-0.06076,-716.04988,-0.16759,-0.07613,1036.476922944,-1287.99389,-0.25337,-0.12225
4036,4179,n1ccccc1-c2nccc(N)c2N,OMMPOLDESJSYDZ-UHFFFAOYSA-N,-2.045,303.38379,-61.44507,539.70878,6.27327,-1436.73454,-0.2344,-0.13395,-1436.79065,-0.25344,-0.13697,2482.806032683,-660.70641,-0.17753,-0.06203
4037,4180,c1cnc(c(F)c1F)-c2ncc(F)cc2,ONAFOIXJAKXALW-UHFFFAOYSA-N,-2.846,209.85524,-32.31325,400.32606,5.12938,-795.44685,-0.19504,-0.08435,-795.47845,-0.20233,-0.09397,1030.787408438,-2365.04855,-0.26736,-0.1505
4038,4181,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(cc2)S(=O)(=O)O,ONFTWCRRXLTPTG-UHFFFAOYSA-N,-0.568,212.09241,-39.93096,404.45178,5.16324,-870.59709,-0.18389,-0.07762,-870.63896,-0.19429,-0.0883,1162.003504209,-605.40328,-0.17616,-0.07729
4039,4182,Nc1cccnc1-c2nc(N)cc(N)c2N,ONOZRGBPPGMCNV-UHFFFAOYSA-N,-3.358,198.79034,-23.64849,385.39825,5.00687,-645.11919,-0.20898,-0.0884,-645.14215,-0.21883,-0.09768,805.810818823,-792.23867,-0.23051,-0.09703
4040,4183,O=C(O)c(n1)c(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,OOLQRFWLKJKSRJ-UHFFFAOYSA-N,-2.112,346.32631,-27.63914,603.36008,6.79564,-2988.46841,-0.27962,-0.17247,-2988.49402,-0.26699,-0.15664,3558.727146204,-4235.2509,-0.29034,-0.18388
4041,4184,Nc1cc(N)cnc1-c2nc(N)ccc2,OOPXWPHLOOSKSK-UHFFFAOYSA-N,-2.527,257.24083,-38.9394,470.94721,5.70896,-1059.96147,-0.23579,-0.14318,-1059.9964,-0.24491,-0.14388,1583.812715802,-716.01688,-0.1534,-0.06886
4042,4185,n1ccccc1-c2ncccc2C(=O)O,OQVVVVYHNKQXHR-UHFFFAOYSA-N,-2.46,192.93503,-18.43417,375.84063,4.92844,-569.94537,-0.2034,-0.08173,-569.96239,-0.21197,-0.09198,697.788252263,-1625.12534,-0.24276,-0.14343
4043,4186,Fc1cnc(cc1F)-c2nc(F)c(F)c(F)c2,ORQHDAKYQHVPLA-UHFFFAOYSA-N,-3.123,288.71712,-50.49513,515.45909,6.07425,-1248.36196,-0.23741,-0.13129,-1248.40745,-0.24682,-0.13481,1964.94538594,-660.71186,-0.16322,-0.06474
4044,4187,c1c(O)nc(c(O)c1O)-c2nc(O)cc(c2)O,OSRYFOORLUYZQK-UHFFFAOYSA-N,-1.676,235.81131,-28.21058,437.88005,5.43758,-871.5717,-0.22566,-0.13255,-871.59692,-0.23816,-0.13318,1208.20530688,-683.17646,-0.22056,-0.09799
4045,4188,n1c(N)cccc1-c2nc(N)c(N)cc2,OSVLPAWPAFNMOB-UHFFFAOYSA-N,-2.517,214.41876,-36.7042,404.8325,5.16637,-945.77585,-0.18085,-0.09077,-945.81364,-0.18911,-0.09598,1321.029628838,-990.55952,-0.23908,-0.11391
4046,4189,c1cnc(cc1N)-c2nc(N)c(N)cc2N,OTMRNVJOLLRZMB-UHFFFAOYSA-N,-3.194,234.80261,-39.06827,437.9068,5.4378,-771.32561,-0.148,-0.05667,-771.36741,-0.16602,-0.07414,1154.807320484,-870.61759,-0.18885,-0.09155
4047,4190,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)ccc2C(=O)O,OURLJZKLGGLQIN-UHFFFAOYSA-N,-2.098,230.24746,-33.76844,428.7741,5.36285,-771.31363,-0.15258,-0.05394,-771.34899,-0.16823,-0.06884,1167.381110161,-660.71606,-0.16746,-0.06553
4048,4191,Oc1c(O)nc(cc1O)-c2nc(O)ccc2,OVKVIBWTLVBAGA-UHFFFAOYSA-N,-1.755,218.56288,-29.23187,414.80027,5.24817,-660.72001,-0.17848,-0.07013,-660.75177,-0.19331,-0.08702,910.582010844,-716.01689,-0.15095,-0.06073
4049,4192,Oc1c(O)nc(cc1O)-c2ncc(O)cc2O,OWPZXBFLZRBGEJ-UHFFFAOYSA-N,-1.686,281.34387,-31.69906,513.42325,6.05755,-1741.6244,-0.25047,-0.13766,-1741.65528,-0.24777,-0.13099,1752.595552991,-1436.73482,-0.23438,-0.1339
4050,4193,c1c(O)nc(cc1O)-c2ncccc2,OWVFKHRYYWMHSV-UHFFFAOYSA-N,-1.815,218.64456,-13.25419,418.43012,5.27796,-990.54563,-0.24062,-0.11199,-990.55558,-0.24412,-0.11268,1159.827950201,-795.44712,-0.19503,-0.08436
4051,4194,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,OYLFSFLZNAHXMQ-UHFFFAOYSA-N,-0.356,432.64983,-44.64806,705.10396,7.63063,-4858.65061,-0.29086,-0.1886,-4858.69557,-0.28707,-0.17121,7550.528770967,-870.59713,-0.18388,-0.07761
4052,4195,O=C(O)c1cccnc1-c2ncc(C(=O)O)c(c2)C(=O)O,OYNHNIKREVEVPY-UHFFFAOYSA-N,-2.16,192.70047,-18.4754,376.11126,4.93066,-569.94888,-0.21387,-0.08652,-569.96615,-0.22799,-0.09666,701.399615158,-645.11922,-0.209,-0.08842
4053,4196,n1cc(O)ccc1-c2ncccc2,OYRXQRVIQNIKTC-UHFFFAOYSA-N,-2.232,209.31015,-33.01518,397.0343,5.10237,-870.61677,-0.18654,-0.09182,-870.65001,-0.19368,-0.09553,1182.737571727,-2988.46834,-0.27964,-0.17237
4054,4197,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)cc(c2)C(=O)O,OZIJBZBJYTYZKG-UHFFFAOYSA-N,-2.028,198.96357,-15.16383,385.6298,5.00877,-693.08833,-0.22411,-0.093,-693.10189,-0.23302,-0.10039,808.414421089,-1059.96155,-0.2358,-0.14311
4055,4198,n1ccccc1-c2nc(C(=O)O)c(cc2)C(=O)O,OZZKTRRKAORLHL-UHFFFAOYSA-N,-2.15,224.35282,-32.39945,421.52665,5.30337,-716.01321,-0.15307,-0.05619,-716.04774,-0.16736,-0.07263,1032.299580513,-569.94538,-0.20344,-0.08175
4056,4199,Oc1c(O)nc(c(O)c1O)-c2nc(O)ccc2O,PBLRDRUMGJSUPJ-UHFFFAOYSA-N,-1.923,300.12818,-62.45412,531.95162,6.20961,-1436.72942,-0.236,-0.13191,-1436.78652,-0.25606,-0.14345,2531.699004254,-1248.36237,-0.23749,-0.13131
4057,4200,c1c(N)nc(cc1N)-c2nc(N)c(N)cc2N,PBTWOEWBNJEGJQ-UHFFFAOYSA-N,-3.432,199.35348,-21.7634,384.11179,4.99632,-645.13069,-0.20658,-0.0936,-645.15005,-0.21388,-0.10081,805.351681055,-871.57191,-0.22576,-0.13249
4058,4201,Nc1cc(N)cnc1-c2ncc(N)c(N)c2N,PCGRWLJBNZTJOD-UHFFFAOYSA-N,-3.585,210.74212,-20.26727,398.60322,5.11524,-660.71118,-0.16414,-0.07128,-660.73085,-0.17597,-0.08232,943.957704302,-945.77586,-0.18081,-0.0907
4059,4202,n1c(N)cccc1-c2nc(N)cc(c2)N,PEFGRQWQTDZWHQ-UHFFFAOYSA-N,-2.26,224.12838,-11.78106,426.02698,5.3403,-1089.69449,-0.24464,-0.11017,-1089.70256,-0.24336,-0.11024,1298.453826385,-771.32612,-0.14799,-0.05663
4060,4203,n1cc(S(=O)(=O)O)ccc1-c2ncc(cc2)S(=O)(=O)O,PFCAWBVGADOLJG-UHFFFAOYSA-N,-1.568,263.92169,-40.93962,481.50736,5.79562,-1059.96787,-0.23437,-0.12443,-1060.00398,-0.24336,-0.12848,1566.324965313,-771.31381,-0.15257,-0.05394
4061,4204,c1cnc(cc1F)-c2nc(F)c(F)c(F)c2F,PFCBGRHYOLZVLU-UHFFFAOYSA-N,-3.245,227.67647,-36.06023,429.27084,5.36693,-716.02297,-0.16578,-0.0602,-716.06169,-0.18028,-0.07794,1020.324090407,-660.72008,-0.17848,-0.07014
4062,4205,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(S(=O)(=O)O)c2S(=O)(=O)O,PHBREBMPZRBJKG-UHFFFAOYSA-N,-0.679,266.67301,-17.91445,483.98067,5.81592,-1741.63318,-0.24611,-0.14142,-1741.64822,-0.24316,-0.13763,1917.75019328,-1741.62456,-0.25049,-0.13765
4063,4206,c1cnc(cc1O)-c2ncccc2,PIQHJUNSCZAHAS-UHFFFAOYSA-N,-2.119,329.916,-42.1798,586.05122,6.65359,-2365.03852,-0.26457,-0.14969,-2365.08087,-0.25607,-0.13776,2558.608712651,-990.5456,-0.24066,-0.11205
4064,4207,c1c(O)nc(c(O)c1O)-c2ncc(O)cc2O,PIZJPGMDFYERKG-UHFFFAOYSA-N,-2.072,218.95301,-13.87771,418.54721,5.27892,-990.55112,-0.24314,-0.11261,-990.56193,-0.24218,-0.11254,1150.710831632,-4858.65058,-0.29085,-0.18858
4065,4208,Fc1cccnc1-c2ncc(F)cc2,PJNMSLRHLVSFFN-UHFFFAOYSA-N,-2.57,212.68755,-14.38931,408.48765,5.19636,-891.41112,-0.23321,-0.11152,-891.42372,-0.23338,-0.1122,1032.249410668,-569.94891,-0.21389,-0.08653
4066,4209,Nc1cc(N)cnc1-c2nc(N)c(N)cc2,PJXXCUPTXBEKLF-UHFFFAOYSA-N,-3.054,214.19455,-44.56867,409.40816,5.20392,-870.5857,-0.18541,-0.07207,-870.63215,-0.1966,-0.08453,1142.613762739,-870.61679,-0.18655,-0.09184
4067,4210,O=C(O)c1cccnc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,POFXBZYGPZARFE-UHFFFAOYSA-N,-2.238,383.45614,-33.58539,640.41927,7.09978,-3611.86821,-0.28558,-0.18422,-3611.90097,-0.27186,-0.16592,4666.123849919,-693.08831,-0.2241,-0.093
4068,4211,n1c(O)cccc1-c2nc(O)ccc2,POJMWJLYXGXUNU-UHFFFAOYSA-N,-1.806,231.22965,-35.32929,430.32914,5.37561,-771.31905,-0.14598,-0.05788,-771.35674,-0.1631,-0.07299,1170.534284802,-716.01326,-0.15307,-0.05617
4069,4212,Nc1cccnc1-c2nccc(N)c2N,PPBNWGGZGNFFNM-UHFFFAOYSA-N,-2.742,229.07845,-32.51956,424.42743,5.32718,-771.31657,-0.15485,-0.06319,-771.34922,-0.16808,-0.0765,1185.074663095,-1436.73002,-0.23596,-0.13191
4070,4213,Fc1cc(F)cnc1-c2nc(F)c(F)c(F)c2F,PRHXLWVWUFCLRE-UHFFFAOYSA-N,-3.47,230.24019,-32.58669,427.35069,5.35117,-771.31926,-0.14735,-0.05854,-771.35365,-0.16192,-0.07196,1175.816558002,-645.13077,-0.20659,-0.09362
4071,4214,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)ccc2C(=O)O,PSGKWIOEVGETKA-UHFFFAOYSA-N,-2.268,214.85042,-9.29979,409.7663,5.20686,-891.41911,-0.22985,-0.11113,-891.42458,-0.22779,-0.10908,1016.383697989,-660.71125,-0.16414,-0.07128
4072,4215,c1c(N)nc(cc1N)-c2nc(N)c(N)cc2,PTGPAAUJCGZLMV-UHFFFAOYSA-N,-2.953,402.34488,-47.31043,665.08868,7.30223,-3611.85709,-0.28726,-0.17976,-3611.90416,-0.27657,-0.16107,4637.32179138,-1089.69447,-0.24466,-0.11016
4073,4216,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2ncccc2,PUHNGICJCDHJLU-UHFFFAOYSA-N,-0.238,198.59689,-21.85005,381.40115,4.97407,-720.29071,-0.19324,-0.09308,-720.31182,-0.20059,-0.09728,944.366450509,-1059.96793,-0.23436,-0.12443
4074,4217,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,PUTHUCTYIWWKGN-UHFFFAOYSA-N,-0.583,207.70169,-24.97045,400.21788,5.1285,-605.3953,-0.16879,-0.06129,-605.42156,-0.18019,-0.07679,791.721976965,-716.02306,-0.16577,-0.06019
4075,4218,Fc1cnc(cc1F)-c2nc(F)cc(F)c2F,PVCZASRWAQSEFB-UHFFFAOYSA-N,-3.324,312.56145,-60.41351,554.97444,6.39855,-1436.74262,-0.23908,-0.13733,-1436.79818,-0.24732,-0.14074,2361.777398735,-1741.63376,-0.24619,-0.14146
4076,4219,Fc1ccc(F)nc1-c2nc(F)c(F)cc2,PVVOSENIRROLSW-UHFFFAOYSA-N,-3.244,276.82903,-49.01536,498.04388,5.93133,-1248.34973,-0.23641,-0.14958,-1248.39245,-0.25516,-0.14277,2041.864780595,-2365.03851,-0.26457,-0.14967
4077,4220,Oc1c(O)nc(cc1O)-c2ncc(O)c(c2)O,PZJRZPQNVOEKCA-UHFFFAOYSA-N,-1.633,201.32987,-9.1981,389.76428,5.0427,-693.09985,-0.2214,-0.09478,-693.10551,-0.22431,-0.09859,789.342959026,-990.55103,-0.24314,-0.11264
4078,4221,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,QAQXHRFAGBSWMO-UHFFFAOYSA-N,-0.515,220.35813,-41.94012,416.53521,5.26241,-945.76286,-0.18572,-0.07409,-945.8061,-0.19451,-0.08582,1270.895921399,-891.41108,-0.2332,-0.11146
4079,4222,Nc1cc(N)cnc1-c2nc(N)cc(N)c2N,QAYJBJSRLJSZDN-UHFFFAOYSA-N,-3.499,302.94249,-56.64532,539.88721,6.27473,-1436.74421,-0.24115,-0.14868,-1436.79434,-0.25967,-0.14964,2447.329897847,-870.58573,-0.18541,-0.07212
4080,4223,Nc1cccnc1-c2nc(N)c(N)c(N)c2N,QCAFIGMEXVQDDO-UHFFFAOYSA-N,-3.49,416.31127,-38.97026,673.91509,7.37467,-4235.25868,-0.28378,-0.1839,-4235.29764,-0.27271,-0.1643,5982.593976731,-3611.86817,-0.28565,-0.18425
4081,4224,c1cnc(c(N)c1N)-c2nc(N)c(N)cc2N,QCYWPWFLXSLNDW-UHFFFAOYSA-N,-3.59,268.53481,-40.29132,489.1743,5.85854,-1059.97677,-0.23437,-0.1275,-1060.01216,-0.24259,-0.13287,1529.842744672,-771.3193,-0.14597,-0.05788
4082,4225,n1c(F)c(F)ccc1-c2nc(F)c(F)cc2,QDELAAUCBFBRCQ-UHFFFAOYSA-N,-3.225,200.90144,-21.96603,385.01843,5.00376,-720.29148,-0.1874,-0.09544,-720.31189,-0.19952,-0.09894,937.976584751,-771.31697,-0.15486,-0.0632
4083,4226,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,QDQWJQSBCGKYLH-UHFFFAOYSA-N,-0.42,224.02948,-33.42577,422.64997,5.31259,-716.00971,-0.15668,-0.05463,-716.04465,-0.17301,-0.07216,1028.629527201,-771.31961,-0.14733,-0.05851
4084,4227,Oc1cc(O)cnc1-c2ncccc2O,QDSYLNREFQFXRB-UHFFFAOYSA-N,-2.132,223.04857,-30.21274,419.75641,5.28884,-716.00627,-0.16299,-0.05834,-716.03948,-0.17746,-0.07196,1033.725737896,-891.41914,-0.22988,-0.11117
4085,4228,n1cc(N)ccc1-c2ncc(N)cc2,QEIRCDAYPQFYBI-UHFFFAOYSA-N,-2.111,204.83763,-19.6923,391.56162,5.05746,-605.40187,-0.16955,-0.06955,-605.42064,-0.18193,-0.08214,814.409867279,-3611.85712,-0.28733,-0.1798
4086,4229,O=C(O)c(n1)c(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,QFQHPEFBAIPYHX-UHFFFAOYSA-N,-2.063,351.89824,-80.13085,617.60271,6.91253,-1813.50782,-0.24588,-0.13888,-1813.58336,-0.2552,-0.14556,3467.807392751,-720.29107,-0.19325,-0.09307
4087,4230,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)ccc2C(=O)O,QFZZJIKABMNGHP-UHFFFAOYSA-N,-2.174,207.76478,-23.35791,398.37735,5.11339,-605.40843,-0.18387,-0.07556,-605.43223,-0.19694,-0.09024,804.921812432,-605.39534,-0.16879,-0.0613
4088,4231,n1cc(F)ccc1-c2ncc(F)cc2,QGMACLFYKMYCNI-UHFFFAOYSA-N,-2.853,278.55971,-47.07665,496.97672,5.92257,-1248.3527,-0.24045,-0.139,-1248.39578,-0.24855,-0.14115,2032.053679412,-1436.74329,-0.23911,-0.13734
4089,4232,Oc1c(O)nc(cc1O)-c2nc(O)c(O)c(c2)O,QGVDGNSJZXLSLY-UHFFFAOYSA-N,-1.558,350.60609,-77.32847,615.92369,6.89875,-1813.513,-0.24351,-0.14241,-1813.58522,-0.25263,-0.14553,3422.980931226,-1248.35033,-0.23632,-0.14955
4090,4233,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,QGWXZDTYMLSWAY-UHFFFAOYSA-N,-2.128,259.42572,-38.39507,467.06506,5.6771,-1059.97254,-0.23734,-0.12882,-1060.0063,-0.24831,-0.12638,1590.451733569,-693.09983,-0.22144,-0.09482
4091,4234,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(S(=O)(=O)O)c2S(=O)(=O)O,QHCVUVFYUDCEIQ-UHFFFAOYSA-N,-0.605,352.42139,-35.71824,598.93567,6.75933,-2988.44695,-0.27213,-0.16922,-2988.48134,-0.26123,-0.15508,3653.6609609,-945.76286,-0.18572,-0.07411
4092,4235,O=C(O)c(n1)cccc1-c2nc(C(=O)O)cc(c2)C(=O)O,QHSLTDRKSAKKEU-UHFFFAOYSA-N,-2.165,209.32841,-35.30667,401.28637,5.13726,-795.43521,-0.19511,-0.0791,-795.47125,-0.20425,-0.09057,1028.020845067,-1436.74461,-0.24132,-0.14864
4093,4236,c1c(O)nc(c(O)c1O)-c2ncccc2,QHZFUWJGGPWMLZ-UHFFFAOYSA-N,-1.677,204.24473,-30.98454,393.50778,5.07343,-720.28023,-0.19467,-0.08398,-720.31181,-0.20297,-0.094,912.231712292,-4235.25868,-0.28376,-0.18387
4094,4237,Nc1cc(N)cnc1-c2ncc(N)c(c2)N,QIJIMYMUWIZKTJ-UHFFFAOYSA-N,-3.005,198.8277,-27.85013,385.85081,5.01059,-645.10009,-0.19206,-0.07451,-645.12782,-0.20201,-0.08609,792.362895994,-1059.97683,-0.23441,-0.12741
4095,4238,n1cc(N)ccc1-c2ncc(N)c(N)c2N,QJRTWOLHFKMBLJ-UHFFFAOYSA-N,-3.008,307.39121,-60.15481,544.43377,6.31204,-1436.73842,-0.24051,-0.13685,-1436.79343,-0.24708,-0.14078,2426.25957837,-720.29186,-0.18739,-0.09543
4096,4239,n1ccccc1-c2ncc(N)cc2N,QMXZPACVAOSHJM-UHFFFAOYSA-N,-2.062,231.88253,-36.85067,433.53345,5.40191,-771.31277,-0.16283,-0.0521,-771.35227,-0.17902,-0.06882,1152.760319361,-716.00977,-0.15662,-0.05458
4097,4240,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,QNYOGAVWJKUPMG-UHFFFAOYSA-N,-2.274,216.98736,-42.89013,411.27732,5.21926,-945.76761,-0.18443,-0.08343,-945.81348,-0.1966,-0.09181,1296.41421863,-716.00635,-0.163,-0.05835
4098,4241,n1ccccc1-c2nc(N)cc(c2)N,QOAHSSSJLIGOPW-UHFFFAOYSA-N,-2.066,212.93059,-14.17818,409.13681,5.20169,-891.40889,-0.23964,-0.10791,-891.42057,-0.2396,-0.10983,1026.252388204,-605.4019,-0.16955,-0.06956
4099,4242,O=C(O)c1cccnc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,QRCHQCFBMCVBGH-UHFFFAOYSA-N,-2.185,223.01672,-30.13014,419.08915,5.28337,-716.01498,-0.1614,-0.0638,-716.0465,-0.17368,-0.07985,1045.322203431,-1813.50813,-0.24589,-0.13891
4100,4243,O=C(O)c1c(C(=O)O)nc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,QRJWVPXNCFLWPY-UHFFFAOYSA-N,-2.24,205.58707,-14.51498,397.04125,5.10243,-792.24824,-0.23033,-0.10191,-792.26101,-0.23353,-0.10624,921.157360773,-605.40849,-0.1839,-0.0756
4101,4244,O=C(O)c(n1)cccc1-c2nc(C(=O)O)ccc2C(=O)O,QSJVYAXBXIBBEP-UHFFFAOYSA-N,-2.289,256.01627,-38.60506,462.89833,5.6429,-1059.96356,-0.23993,-0.12245,-1059.99788,-0.24607,-0.12326,1615.964126502,-1248.35314,-0.24043,-0.139
4102,4245,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,QSTWGGIIAYOLSA-UHFFFAOYSA-N,-0.337,277.44282,-45.25639,493.19854,5.89157,-1248.35301,-0.23556,-0.14126,-1248.39465,-0.25039,-0.13921,2025.301063779,-1813.51335,-0.24346,-0.14258
4103,4246,Oc1c(O)nc(cc1O)-c2nccc(c2)O,QTYPQALVQMKQAP-UHFFFAOYSA-N,-1.791,301.91674,-56.51438,527.37328,6.17203,-1436.73938,-0.23821,-0.13784,-1436.79128,-0.25133,-0.13792,2478.67938659,-1059.9726,-0.23749,-0.1288
4104,4247,n1c(O)c(O)ccc1-c2nc(O)ccc2,QVFDJIWLXIPDOJ-UHFFFAOYSA-N,-2.05,210.77912,-13.98813,404.38064,5.16266,-891.39125,-0.23978,-0.09903,-891.40249,-0.24309,-0.10343,1051.282577007,-2988.44696,-0.27212,-0.16919
4105,4248,n1cc(O)ccc1-c2ncc(O)cc2,QWFXMCQPHDPMLA-UHFFFAOYSA-N,-2.019,198.06893,-24.917,384.4082,4.99875,-645.10994,-0.19582,-0.08165,-645.13498,-0.2047,-0.09238,806.964297966,-795.43576,-0.1951,-0.07898
4106,4249,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,QWKBQPHYIKKPTG-UHFFFAOYSA-N,-2.105,334.71069,-37.07946,571.10126,6.5309,-2988.44471,-0.269,-0.15358,-2988.48065,-0.27081,-0.14135,3829.627873301,-720.28059,-0.19467,-0.084
4107,4250,Nc1cnc(cc1N)-c2ncc(N)c(N)c2N,QXMZIJWJMOKNGA-UHFFFAOYSA-N,-3.576,211.39533,-35.13571,402.42367,5.1466,-870.60837,-0.18588,-0.08846,-870.64441,-0.19628,-0.09462,1176.700552774,-645.10008,-0.19208,-0.07452
4108,4251,Oc1c(O)nc(c(O)c1O)-c2nc(O)cc(c2)O,QYLLZEMLKXKJDX-UHFFFAOYSA-N,-1.906,260.29352,-39.89475,472.09211,5.71835,-1059.9606,-0.22764,-0.12573,-1059.99657,-0.2355,-0.13471,1608.058331247,-1436.73903,-0.2404,-0.13674
4109,4252,Fc1cc(F)cnc1-c2nc(F)cc(F)c2,QZKBXZVOFXMSFO-UHFFFAOYSA-N,-3.228,201.26759,-9.81803,389.63229,5.04162,-693.11305,-0.23123,-0.1045,-693.11956,-0.23349,-0.10728,800.152591392,-771.31306,-0.16283,-0.0521
4110,4253,Nc1cccnc1-c2nc(N)c(N)c(c2)N,RASGSEQMVYDEMJ-UHFFFAOYSA-N,-3.065,221.28575,-8.50386,419.59207,5.28749,-990.56847,-0.23652,-0.11648,-990.57266,-0.23254,-0.11262,1137.655152099,-945.7677,-0.18443,-0.08341
4111,4254,Fc1cccnc1-c2nc(F)c(F)cc2,RAUOZRCMQNXGCM-UHFFFAOYSA-N,-3.061,212.76351,-14.04821,408.50811,5.19653,-891.40041,-0.23174,-0.10556,-891.41207,-0.23268,-0.10772,1026.122553552,-891.40881,-0.23964,-0.10791
4112,4255,O=C(O)c1cccnc1-c2nc(C(=O)O)c(cc2)C(=O)O,RBKFKKRTHAZROZ-UHFFFAOYSA-N,-2.201,198.99314,-15.22828,386.37267,5.01487,-693.09848,-0.22815,-0.09902,-693.11265,-0.23495,-0.10533,814.335381385,-716.01506,-0.16141,-0.06385
4113,4256,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)ccc2,RBKQGCVICCHAKR-UHFFFAOYSA-N,-2.148,192.7711,-13.21275,371.32128,4.89135,-645.13512,-0.19859,-0.09901,-645.14624,-0.20591,-0.1021,840.560147897,-792.24824,-0.23032,-0.10189
4114,4257,O=C(O)c(n1)cccc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,RDLKGPGLVHAQCY-UHFFFAOYSA-N,-2.228,219.55703,-26.76767,412.67864,5.23076,-716.01644,-0.16277,-0.06485,-716.04335,-0.1766,-0.07703,1058.49086083,-1059.9636,-0.23996,-0.12249
4115,4258,c1cnc(c(F)c1F)-c2ncc(F)cc2F,RDQUNBBJSZGGFY-UHFFFAOYSA-N,-3.212,240.7775,-40.46344,444.0475,5.4882,-826.62165,-0.13609,-0.05289,-826.66478,-0.15215,-0.06823,1294.728282535,-1248.35352,-0.23562,-0.14121
4116,4259,n1c(O)c(O)ccc1-c2ncccc2,RDVBQOXHWFHCEV-UHFFFAOYSA-N,-1.87,283.21893,-31.00447,503.19359,5.97359,-1741.62582,-0.25428,-0.12958,-1741.65653,-0.24941,-0.12147,1831.569180761,-1436.73984,-0.23819,-0.13782
4117,4260,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,REEQAOQUOUGYAX-UHFFFAOYSA-N,-0.457,275.71519,-51.78144,496.09371,5.91533,-1248.34193,-0.2324,-0.12603,-1248.38895,-0.25518,-0.13016,2065.159315643,-891.39119,-0.23979,-0.09891
4118,4261,Oc1c(O)nc(c(O)c1O)-c2nc(O)ccc2,REIOLVXLQKEBAA-UHFFFAOYSA-N,-2.183,212.52302,-14.59155,407.65481,5.18953,-891.40158,-0.23592,-0.10864,-891.41388,-0.23665,-0.11008,1029.961267869,-645.10997,-0.19581,-0.08163
4119,4262,n1ccccc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,RESUFDIMJHDSGM-UHFFFAOYSA-N,-2.147,256.44032,-50.17968,466.69485,5.67406,-937.22853,-0.14684,-0.04762,-937.2802,-0.16213,-0.06294,1572.873431389,-2988.44468,-0.26899,-0.15359
4120,4263,c1cnc(cc1F)-c2nc(F)ccc2,RFUSWUJXTBXHTE-UHFFFAOYSA-N,-2.353,287.9497,-50.56264,518.81511,6.1018,-1248.35317,-0.23826,-0.13382,-1248.39865,-0.24611,-0.13798,1964.16999615,-870.60842,-0.18586,-0.08843
4121,4264,n1c(F)c(F)ccc1-c2nc(F)c(F)c(F)c2,RGMYOILUQGOVDE-UHFFFAOYSA-N,-3.128,209.77836,-38.74594,402.49467,5.14718,-795.43453,-0.19679,-0.07983,-795.47458,-0.20709,-0.09073,1020.518441199,-1059.96067,-0.22767,-0.12573
4122,4265,n1cc(F)ccc1-c2nc(F)c(F)cc2F,RHDBNJDYSJWRJU-UHFFFAOYSA-N,-3.232,365.27139,-41.06189,623.83571,6.96368,-2988.45738,-0.28164,-0.16234,-2988.49944,-0.26846,-0.1463,3539.116668057,-693.11302,-0.23126,-0.10453
4123,4266,Fc1cccnc1-c2nc(F)ccc2,RIYDPGGOIUODOW-UHFFFAOYSA-N,-2.42,195.80495,-19.77456,378.80789,4.95279,-645.11845,-0.19462,-0.08773,-645.1373,-0.20533,-0.09458,818.362937106,-990.56849,-0.23654,-0.11649
4124,4267,Oc1cccnc1-c2ncccc2O,RJNRKZBHLCOHNM-UHFFFAOYSA-N,-1.736,288.12465,-50.46513,520.03812,6.11183,-1248.3531,-0.23842,-0.13663,-1248.39869,-0.24516,-0.13956,1945.624593764,-891.40039,-0.23175,-0.10559
4125,4268,c1cnc(c(N)c1N)-c2nccc(N)c2N,RKRCRONLLJCOFR-UHFFFAOYSA-N,-3.034,303.59432,-58.06933,539.58343,6.27224,-1436.73896,-0.24152,-0.15452,-1436.79244,-0.25135,-0.1532,2398.912736525,-693.09844,-0.22818,-0.09905
4126,4269,Nc1cc(N)c(N)nc1-c2nc(N)c(N)cc2N,RKYKDFBBPIZKEQ-UHFFFAOYSA-N,-3.315,284.49406,-45.8072,510.46387,6.03326,-1248.36756,-0.24399,-0.14464,-1248.40825,-0.25256,-0.14192,1953.638670377,-645.13512,-0.19859,-0.09902
4127,4270,O=S(=O)(O)c(n1)cccc1-c2nccc(c2)S(=O)(=O)O,RMAUEMRBYBGQBA-UHFFFAOYSA-N,-1.282,204.20158,-30.56499,392.87628,5.06824,-720.27546,-0.19709,-0.08382,-720.3055,-0.20627,-0.09324,910.851280275,-716.01652,-0.1628,-0.06485
4128,4271,O=C(O)c1cccnc1-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,ROIDAVQHTFACKA-UHFFFAOYSA-N,-2.206,304.26003,-24.10734,532.78402,6.21644,-2365.03471,-0.25514,-0.15767,-2365.05644,-0.2481,-0.14939,2819.816183373,-826.62208,-0.13607,-0.05288
4129,4272,Fc1cnc(cc1F)-c2nc(F)ccc2F,RRZLSCJZPHMYCS-UHFFFAOYSA-N,-3.254,218.82446,-12.92828,417.60173,5.27116,-990.55325,-0.2413,-0.1149,-990.5635,-0.23977,-0.1146,1161.759085445,-1741.62607,-0.25427,-0.12955
4130,4273,Nc1c(N)nc(c(N)c1N)-c2nc(N)c(N)c(N)c2N,RSQJGTVPVCPBAY-UHFFFAOYSA-N,-3.476,241.85723,-41.12733,446.06411,5.50475,-826.6236,-0.15061,-0.0539,-826.66732,-0.16578,-0.06906,1285.324130614,-1248.34217,-0.23237,-0.1261
4131,4274,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,RSRXHRSVMLYRQK-UHFFFAOYSA-N,-2.09,306.04003,-57.57632,551.1553,6.36721,-1436.74537,-0.23644,-0.13837,-1436.79824,-0.24837,-0.14153,2420.133872642,-891.4015,-0.23594,-0.10866
4132,4275,c1c(O)nc(cc1O)-c2ncc(O)c(c2)O,RTNXGCRGWVMPGB-UHFFFAOYSA-N,-1.805,224.316,-12.9316,429.35928,5.36765,-1089.7102,-0.24972,-0.11762,-1089.71996,-0.24822,-0.11605,1303.951880987,-937.22844,-0.14682,-0.04761
4133,4276,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,RVTPUDCZGYXZOB-UHFFFAOYSA-N,-0.419,275.33575,-46.69961,497.06131,5.92327,-1248.35175,-0.23719,-0.14296,-1248.39253,-0.25871,-0.13836,2019.874802273,-1248.35365,-0.23826,-0.13383
4134,4277,Oc1cc(O)cnc1-c2ncccc2,RWDNSGMBFPSUSE-UHFFFAOYSA-N,-1.881,413.39147,-41.38282,668.35447,7.32903,-4235.2724,-0.29505,-0.17767,-4235.31265,-0.28753,-0.16151,6117.718301511,-795.43489,-0.19682,-0.07984
4135,4278,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,RWLWKOHLGPWDOE-UHFFFAOYSA-N,-1.945,386.05639,-38.03686,649.4956,7.17426,-3611.86194,-0.28562,-0.17435,-3611.89897,-0.27752,-0.15603,4741.996303385,-2988.45731,-0.28159,-0.1623
4136,4279,O=C(O)c1cnc(cc1C(=O)O)-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,RWXCKSTVUWHCLW-UHFFFAOYSA-N,-2.058,214.3759,-8.6431,410.06476,5.20931,-891.41199,-0.23908,-0.11182,-891.41635,-0.23749,-0.11086,1022.01568776,-645.11846,-0.19461,-0.08775
4137,4280,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)cc(c2)C(=O)O,RYBRPPMXBFUXGK-UHFFFAOYSA-N,-1.988,230.21884,-10.87384,435.19719,5.41556,-1188.83724,-0.25081,-0.11405,-1188.84386,-0.24805,-0.11265,1434.19391349,-1248.35372,-0.23842,-0.13662
4138,4281,n1c(O)cccc1-c2ncc(O)c(c2)O,RYXNWBPZBFXHDS-UHFFFAOYSA-N,-2.066,212.18345,-13.86929,406.2359,5.17788,-891.38574,-0.23527,-0.09945,-891.39679,-0.2375,-0.10338,1029.076841195,-1436.7393,-0.24176,-0.1545
4139,4282,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncccc2,RZSLYVSJDLEWLP-UHFFFAOYSA-N,-0.268,346.00942,-35.09978,586.645,6.65846,-2988.46415,-0.2843,-0.16215,-2988.4986,-0.2728,-0.14401,3702.242033039,-1248.36806,-0.24393,-0.14464
4140,4283,n1c(F)cccc1-c2nc(F)c(F)c(F)c2F,RZTDBXKDUWQKKD-UHFFFAOYSA-N,-3.301,206.10632,-14.58374,398.00921,5.11037,-792.25252,-0.23203,-0.10212,-792.26535,-0.2347,-0.1063,915.077545053,-720.27595,-0.19708,-0.08378
4141,4284,n1c(N)c(N)ccc1-c2nc(N)c(N)c(N)c2N,SCJPNPHKXNGURT-UHFFFAOYSA-N,-3.55,215.78569,-22.9337,407.61413,5.18919,-660.71538,-0.15524,-0.0739,-660.74135,-0.17024,-0.08756,926.677292076,-2365.03478,-0.25505,-0.15771
4142,4285,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)cc(c2)C(=O)O,SDTNPXUGEQLIAU-UHFFFAOYSA-N,-2.13,234.2988,-19.90336,441.40346,5.4665,-1118.20724,-0.23098,-0.11332,-1118.2254,-0.23679,-0.11529,1156.293460892,-990.55321,-0.2413,-0.11487
4143,4286,c1c(F)nc(c(F)c1F)-c2nc(F)cc(F)c2F,SDVFAWCJBTTWAU-UHFFFAOYSA-N,-3.324,214.61285,-39.7439,405.01071,5.16783,-945.77772,-0.18019,-0.08986,-945.81857,-0.18822,-0.0945,1314.25414814,-826.62393,-0.15062,-0.05391
4144,4287,O=C(O)c1c(C(=O)O)c(ncc1)-c2ncc(C(=O)O)cc2C(=O)O,SEXQNVQIGIIFMR-UHFFFAOYSA-N,-2.078,292.46735,-49.99542,527.19347,6.17056,-1248.36192,-0.2382,-0.1339,-1248.40692,-0.24527,-0.13691,1911.665743421,-1436.746,-0.23646,-0.13835
4145,4288,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)cc(S(=O)(=O)O)c2S(=O)(=O)O,SFUVAYUFMNJQOF-UHFFFAOYSA-N,-0.666,198.0304,-24.42705,383.19555,4.9888,-645.10581,-0.19967,-0.08129,-645.12894,-0.20952,-0.0916,804.81426894,-1089.71011,-0.24972,-0.11764
4146,4289,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,SGNBNTIIARIHDP-UHFFFAOYSA-N,-0.551,316.74921,-30.31792,553.40894,6.3857,-2365.05093,-0.27292,-0.15274,-2365.07994,-0.26012,-0.13747,2656.440307634,-1248.35212,-0.2372,-0.14292
4147,4290,c1cnc(cc1F)-c2nc(F)c(F)c(F)c2,SGNSEWLNJNSHJV-UHFFFAOYSA-N,-3.182,212.60988,-14.52192,409.62735,5.20572,-891.40277,-0.23583,-0.1083,-891.41471,-0.23821,-0.1101,1031.415210882,-4235.27228,-0.29503,-0.17773
4148,4291,Fc1cnc(c(F)c1F)-c2nc(F)c(F)c(F)c2F,SGUGNGPPEGXWGG-UHFFFAOYSA-N,-3.747,224.61789,-30.25628,421.63383,5.30425,-716.0132,-0.15101,-0.06193,-716.04726,-0.16928,-0.07586,1034.710798648,-3611.86192,-0.28556,-0.17432
4149,4292,n1cc(F)ccc1-c2ncc(F)c(F)c2F,SHRWVQUJMJRRBI-UHFFFAOYSA-N,-3.233,234.49497,-35.67326,437.56489,5.43499,-771.32753,-0.15239,-0.06094,-771.36949,-0.1723,-0.0779,1159.459725308,-891.41198,-0.2391,-0.11187
4150,4293,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,SHXXNCXRQYOZQH-UHFFFAOYSA-N,-0.468,277.50163,-46.84573,494.84494,5.90508,-1248.3535,-0.23745,-0.13489,-1248.39619,-0.24922,-0.13174,2016.844307295,-1188.83719,-0.25083,-0.11406
4151,4294,Fc1cc(F)cnc1-c2nc(F)ccc2,SITDLQTZTYXKCJ-UHFFFAOYSA-N,-2.935,350.72643,-81.55231,608.44583,6.83738,-1813.50843,-0.23779,-0.14818,-1813.58452,-0.2591,-0.15188,3484.272977416,-891.38568,-0.23522,-0.09946
4152,4295,n1c(N)cccc1-c2nc(N)ccc2N,SJBXVSOPESVGJU-UHFFFAOYSA-N,-2.683,271.94317,-30.59036,489.07018,5.85769,-1741.62997,-0.25727,-0.14269,-1741.65937,-0.25547,-0.13397,1900.395385136,-2988.46421,-0.28436,-0.16218
4153,4296,O=S(=O)(O)c1cc(ncc1)-c2ncccc2,SJKLPYUEIFJWBD-UHFFFAOYSA-N,-2.156,329.29924,-27.18588,555.60616,6.40373,-2988.47222,-0.28663,-0.16943,-2988.49758,-0.27552,-0.14989,3834.82610873,-792.25245,-0.23204,-0.10216
4154,4297,Oc1cc(O)c(O)nc1-c2nc(O)cc(O)c2O,SJLPPNMHDBQFRZ-UHFFFAOYSA-N,-1.937,305.40293,-61.50691,540.42103,6.27911,-1436.73165,-0.23338,-0.1371,-1436.78759,-0.25621,-0.13899,2476.364374485,-660.71539,-0.15527,-0.07391
4155,4298,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)c(cc2)C(=O)O,SJOIULLWFPOBHC-UHFFFAOYSA-N,-1.961,204.93002,-30.09036,394.03882,5.07778,-720.2899,-0.20644,-0.09066,-720.31922,-0.21486,-0.0992,912.247906988,-1118.2077,-0.23114,-0.1133
4156,4299,Oc1cnc(cc1O)-c2ncccc2,SKPPGPIZWSCCQC-UHFFFAOYSA-N,-1.879,214.19539,-35.69101,404.00925,5.15961,-945.78678,-0.18928,-0.09437,-945.82267,-0.19392,-0.0978,1319.707390813,-945.77775,-0.18019,-0.08984
4157,4300,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nc(S(=O)(=O)O)ccc2,SLTCXQFYNORNAY-UHFFFAOYSA-N,-0.574,385.74927,-38.31175,642.32078,7.11538,-3611.8637,-0.29155,-0.17251,-3611.90197,-0.27973,-0.15532,4784.035944468,-1248.36241,-0.23817,-0.13388
4158,4301,c1cnc(cc1F)-c2nc(F)c(F)cc2F,SMHGIVWBEWZNKO-UHFFFAOYSA-N,-3.239,206.17862,-30.91146,395.11993,5.08666,-795.43414,-0.18989,-0.08467,-795.46509,-0.19973,-0.08794,1041.46286416,-645.10583,-0.1997,-0.08123
4159,4302,n1cc(N)ccc1-c2nc(N)cc(N)c2N,SMVJAHUHVHXBPF-UHFFFAOYSA-N,-3.062,198.41468,-15.37779,383.75724,4.99341,-693.08349,-0.22153,-0.09351,-693.09702,-0.23965,-0.10115,818.466348458,-2365.05094,-0.27289,-0.15274
4160,4303,c1c(N)nc(cc1N)-c2nc(N)cc(N)c2N,SNRIBNZJZFYMAD-UHFFFAOYSA-N,-3.477,233.74775,-37.25192,437.2817,5.43267,-771.31706,-0.14544,-0.05341,-771.35672,-0.16321,-0.07024,1150.835058137,-891.40271,-0.23586,-0.10832
4161,4304,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)c(cc2)C(=O)O,SOMNTSIVRGHVPC-UHFFFAOYSA-N,-2.07,211.40202,-36.87188,403.45896,5.15509,-870.59628,-0.17835,-0.08345,-870.63464,-0.19117,-0.08799,1166.622212237,-716.01328,-0.15104,-0.06195
4162,4305,O=C(O)c(c1)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,SPDMSNAYCJHZEG-UHFFFAOYSA-N,-2.287,213.76427,-24.39591,404.69364,5.16523,-660.71343,-0.17192,-0.07196,-660.73957,-0.18528,-0.08474,930.867602149,-771.32776,-0.1524,-0.06095
4163,4306,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2ncccc2,SQXUNHXWEVSWPN-UHFFFAOYSA-N,-0.276,224.85776,-30.13224,420.68675,5.29648,-716.01994,-0.15195,-0.06327,-716.05229,-0.16708,-0.07826,1039.583389532,-1248.35381,-0.23749,-0.1349
4164,4307,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,STKMNUCAGCTFBO-UHFFFAOYSA-N,-0.36,208.35506,-28.88464,396.04265,5.09423,-870.61409,-0.18532,-0.09009,-870.64284,-0.19344,-0.09514,1198.04934162,-1813.50896,-0.23753,-0.14831
4165,4308,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,SUKFCSXTLSMYGR-UHFFFAOYSA-N,-2.097,350.147,-28.26007,591.2958,6.69663,-2988.46965,-0.28173,-0.17113,-2988.49649,-0.2681,-0.15437,3596.558651192,-1741.63078,-0.25723,-0.14257
4166,4309,c1c(O)nc(cc1O)-c2nc(O)ccc2,SUTUWBTUNIDPLK-UHFFFAOYSA-N,-1.705,219.12965,-13.0122,418.52658,5.27875,-990.55146,-0.23906,-0.11034,-990.56138,-0.23787,-0.1106,1148.107835827,-2988.47245,-0.2866,-0.1694
4167,4310,c1c(O)nc(c(O)c1O)-c2nc(O)cc(O)c2O,SVBXACMAEZBRMW-UHFFFAOYSA-N,-1.569,224.6444,-30.46169,423.73527,5.3215,-716.01348,-0.14864,-0.06341,-716.04707,-0.16689,-0.07947,1034.825912175,-1436.7319,-0.23338,-0.13708
4168,4311,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nc(S(=O)(=O)O)cc(S(=O)(=O)O)c2S(=O)(=O)O,SVFTVXANEDMOAX-UHFFFAOYSA-N,-0.55,205.88868,-30.29888,396.27765,5.09616,-795.43955,-0.19551,-0.08334,-795.47039,-0.20774,-0.09108,1045.551957623,-720.29021,-0.20644,-0.09066
4169,4312,Oc1cnc(c(O)c1O)-c2ncc(O)cc2,SWPOVQDIZHWZOH-UHFFFAOYSA-N,-1.738,377.72901,-32.89056,640.87725,7.10353,-3611.8824,-0.29203,-0.1795,-3611.91379,-0.28026,-0.16093,4757.437363215,-945.78683,-0.18928,-0.09437
4170,4313,n1ccccc1-c2nccc(F)c2F,SZGLVPZZVOKAKA-UHFFFAOYSA-N,-2.572,207.69187,-33.95445,396.30865,5.09641,-795.45457,-0.18761,-0.09374,-795.48864,-0.19993,-0.10089,1043.968723826,-3611.86358,-0.29153,-0.17252
4171,4314,Nc1cnc(cc1N)-c2nc(N)c(N)cc2N,TUXCFWYIYATNJL-UHFFFAOYSA-N,-3.394,224.78468,-20.23541,416.81127,5.26467,-1118.21647,-0.24283,-0.12076,-1118.23483,-0.24519,-0.11608,1227.615022191,-795.43455,-0.18989,-0.08467
4172,4315,Oc1c(O)nc(c(O)c1O)-c2ncc(O)cc2,TXOVTFYJKKXDID-UHFFFAOYSA-N,-1.9,205.48249,-16.35126,392.05447,5.0615,-605.40526,-0.15863,-0.07882,-605.42222,-0.17152,-0.08979,818.747087868,-693.08344,-0.22145,-0.09351
4173,4316,c1cnc(c(N)c1N)-c2nc(N)ccc2,TYFRVALLMWEKJL-UHFFFAOYSA-N,-2.696,206.80259,-29.5065,393.77677,5.07563,-795.45756,-0.19047,-0.09648,-795.48615,-0.20019,-0.10032,1051.860750586,-771.31726,-0.14545,-0.0534
4174,4317,n1c(N)cccc1-c2nc(N)c(N)cc2N,UAARKIFCHNNWIO-UHFFFAOYSA-N,-3.2,216.89028,-13.11264,413.02564,5.23361,-990.53436,-0.24481,-0.10247,-990.54418,-0.24831,-0.10549,1179.137254354,-870.59628,-0.17837,-0.08347
4175,4318,Oc1c(O)nc(c(O)c1O)-c2ncccc2O,UBSRKEJZFISLBN-UHFFFAOYSA-N,-2.026,222.45817,-28.93712,416.6791,5.26359,-716.01337,-0.14502,-0.06279,-716.04465,-0.1609,-0.07714,1049.205346119,-660.71347,-0.17193,-0.07196
4176,4319,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,UDLZKVODFSEZLK-UHFFFAOYSA-N,-0.34,351.44621,-39.60279,600.71475,6.77393,-2988.44038,-0.26762,-0.16624,-2988.47914,-0.26362,-0.15233,3702.571849376,-716.01994,-0.15193,-0.06322
4177,4320,Fc1cc(F)cnc1-c2nc(F)c(F)c(F)c2,UERVOWRWCDJUQD-UHFFFAOYSA-N,-3.149,212.9368,-14.69076,410.28761,5.21114,-891.41766,-0.23967,-0.11447,-891.43038,-0.23918,-0.11484,1032.742247097,-870.61409,-0.1853,-0.09006
4178,4321,Nc1cnc(cc1N)-c2nc(N)ccc2N,UFGQXVANTRKJBJ-UHFFFAOYSA-N,-3.185,300.15469,-35.07269,517.27191,6.08913,-2365.04293,-0.26817,-0.14853,-2365.07803,-0.27002,-0.13328,2864.276969693,-2988.4696,-0.28176,-0.17113
4179,4322,Oc1cnc(c(O)c1O)-c2nccc(c2)O,UHHBSFABOGMBDQ-UHFFFAOYSA-N,-1.952,331.80977,-68.66487,578.54999,6.59203,-1625.12827,-0.24075,-0.1424,-1625.19228,-0.24886,-0.14513,2880.261494285,-990.55142,-0.23908,-0.11035
4180,4323,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)c(S(=O)(=O)O)c(c2)S(=O)(=O)O,UHWOMHQTPUEIIG-UHFFFAOYSA-N,-0.592,233.31959,-30.24248,431.831,5.38794,-871.56503,-0.22516,-0.11199,-871.59193,-0.23449,-0.12049,1254.71537021,-716.01352,-0.1487,-0.06332
4181,4324,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)c(cc2)S(=O)(=O)O,UIEQEYRIGNNKBV-UHFFFAOYSA-N,-0.568,286.30376,-49.66779,512.9822,6.05393,-1248.35647,-0.23463,-0.13144,-1248.40126,-0.24353,-0.1373,1974.042680561,-795.43978,-0.19547,-0.08331
4182,4325,c1c(O)nc(cc1O)-c2nc(O)ccc2O,UKJPJBFOARKYLT-UHFFFAOYSA-N,-1.855,223.59158,-11.98785,423.0605,5.31596,-1089.68028,-0.24897,-0.10523,-1089.68832,-0.24808,-0.10664,1300.011034774,-3611.88232,-0.292,-0.1794
4183,4326,O=S(=O)(O)c1cccnc1-c2ncccc2,UNWZJTKOAMQGFH-UHFFFAOYSA-N,-1.917,219.14471,-39.70034,412.08204,5.22586,-1020.93957,-0.18236,-0.08605,-1020.98027,-0.18954,-0.0916,1454.054121813,-795.45528,-0.18766,-0.09386
4184,4327,n1ccccc1-c2nc(N)ccc2N,UOIPVXWHNNRUGS-UHFFFAOYSA-N,-2.061,329.62842,-71.31437,577.2104,6.58103,-1625.12929,-0.23749,-0.14913,-1625.1943,-0.2585,-0.15024,2956.091657097,-1118.21692,-0.24285,-0.12074
4185,4328,c1c(O)nc(c(O)c1O)-c2nc(O)ccc2,UPDKDUYURIFUJT-UHFFFAOYSA-N,-1.876,217.27832,-46.46179,412.39135,5.2284,-945.75894,-0.17392,-0.07727,-945.80865,-0.18749,-0.08812,1289.439418969,-605.40526,-0.15867,-0.0788
4186,4329,c1cnc(c(F)c1F)-c2ncc(F)c(F)c2F,UPEOAZNORHFBAQ-UHFFFAOYSA-N,-3.261,232.64596,-34.84371,431.47126,5.38498,-771.32186,-0.15902,-0.06305,-771.35907,-0.17416,-0.0778,1167.526025848,-795.45802,-0.19051,-0.09647
4187,4330,Nc1cc(N)cnc1-c2nc(N)ccc2N,UPNYHBZTKJDHHE-UHFFFAOYSA-N,-3.195,349.78697,-29.33511,599.24572,6.76187,-2988.46992,-0.28618,-0.16881,-2988.49789,-0.27195,-0.14953,3573.913370061,-990.53429,-0.24502,-0.10251
4188,4331,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,UPUUUWMEMIAZOA-UHFFFAOYSA-N,-0.51,288.6389,-50.60429,516.52476,6.083,-1248.35735,-0.23511,-0.131,-1248.4033,-0.24425,-0.13684,1956.140274481,-716.01343,-0.14503,-0.06279
4189,4332,Fc1ccc(F)nc1-c2nc(F)cc(F)c2,UQHQQICFRPCLGY-UHFFFAOYSA-N,-3.192,209.92176,-36.43613,397.95784,5.10995,-870.61409,-0.17863,-0.09218,-870.65169,-0.18775,-0.09749,1184.942051624,-2988.44037,-0.26756,-0.16625
4190,4333,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncccc2S(=O)(=O)O,UQQJUWUUMHWWLW-UHFFFAOYSA-N,-0.512,203.38938,-25.49897,389.11444,5.03737,-795.45357,-0.19321,-0.09063,-795.47875,-0.20006,-0.09461,1061.530876331,-891.41755,-0.23967,-0.11446
4191,4334,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,USNJKHRSEARWIZ-UHFFFAOYSA-N,-1.998,225.37822,-37.39604,425.86962,5.33901,-716.00768,-0.16701,-0.05353,-716.04755,-0.18117,-0.072,1015.394610182,-2365.0431,-0.26819,-0.14853
4192,4335,n1ccccc1-c2nccc(C(=O)O)c2C(=O)O,UTXZJSXPLRXPKU-UHFFFAOYSA-N,-2.129,197.20753,-15.05156,382.75657,4.98519,-693.08675,-0.2266,-0.09087,-693.10029,-0.23868,-0.09947,833.58139115,-1625.12889,-0.24075,-0.14237
4193,4336,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,UTZFMJUPBWACFK-UHFFFAOYSA-N,-2.149,225.77542,-12.70537,429.90546,5.37213,-1089.70798,-0.24148,-0.11914,-1089.71752,-0.23782,-0.11626,1275.208130633,-871.56546,-0.22513,-0.11197
4194,4337,Fc1cnc(c(F)c1F)-c2ncc(F)c(F)c2F,UVDKTVDGFFUXAF-UHFFFAOYSA-N,-3.317,204.34474,-14.70073,395.4265,5.08917,-792.2496,-0.23287,-0.10031,-792.26269,-0.23829,-0.10544,940.7628349,-1248.35683,-0.23468,-0.13148
4195,4338,Oc1c(O)nc(c(O)c1O)-c2nc(O)cc(O)c2O,UXOMEZQIIGXCKY-UHFFFAOYSA-N,-2.071,397.20749,-40.90924,639.15829,7.08943,-4235.25465,-0.28194,-0.19178,-4235.2961,-0.27954,-0.17191,6254.713969035,-1089.6802,-0.24899,-0.10525
4196,4339,O=C(O)c(c1)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,UZSBBKSLERDGGZ-UHFFFAOYSA-N,-1.975,205.30822,-15.49841,395.1233,5.08669,-792.24101,-0.23049,-0.09988,-792.25415,-0.24466,-0.10493,922.966425098,-1020.93959,-0.18237,-0.08605
4197,4340,Oc1c(O)nc(cc1O)-c2nc(O)c(O)cc2O,UZVBYHWTGZIINZ-UHFFFAOYSA-N,-2.11,297.28265,-27.81199,515.4733,6.07437,-2365.03501,-0.25921,-0.14921,-2365.06169,-0.25892,-0.13549,2849.643969514,-1625.12986,-0.2375,-0.14907
4198,4341,n1c(N)cccc1-c2nc(N)c(N)c(N)c2N,VADJHAXHWDAALV-UHFFFAOYSA-N,-3.632,224.16842,-12.22469,426.21323,5.34183,-1089.6947,-0.24367,-0.11045,-1089.70339,-0.24256,-0.11002,1295.463151706,-945.75896,-0.17392,-0.07725
4199,4342,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2nc(S(=O)(=O)O)c(cc2)S(=O)(=O)O,VAGWQMXDPXVYMO-UHFFFAOYSA-N,-0.321,221.48984,-8.3788,421.41622,5.30247,-990.5755,-0.2436,-0.12007,-990.57944,-0.23932,-0.11623,1138.088016727,-771.32222,-0.15902,-0.06305
4200,4343,O=C(O)c(n1)cccc1-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,VAZOVHSCCBCTPQ-UHFFFAOYSA-N,-2.098,315.3792,-30.41314,555.80542,6.40537,-2365.04897,-0.26617,-0.15481,-2365.07812,-0.25644,-0.14144,2619.890105538,-2988.46987,-0.28615,-0.1688
4201,4344,Oc1cc(O)c(O)nc1-c2nc(O)ccc2O,VBUIOIBZJAPDRG-UHFFFAOYSA-N,-2.071,286.2955,-49.86776,512.72114,6.05179,-1248.35779,-0.23472,-0.13379,-1248.40259,-0.2429,-0.13859,1958.269551764,-1248.35785,-0.23513,-0.13098
4202,4345,Oc1cc(O)cnc1-c2nccc(O)c2O,VBVBXIGBNKZMSV-UHFFFAOYSA-N,-1.902,208.30563,-27.03803,398.48939,5.11431,-605.40343,-0.16925,-0.06403,-605.42867,-0.18151,-0.08061,798.42662875,-870.61414,-0.17862,-0.09217
4203,4346,Nc1cnc(cc1N)-c2ncc(N)c(c2)N,VCQSFVUHWAIDBC-UHFFFAOYSA-N,-2.898,307.1705,-58.16245,541.81334,6.29054,-1436.74134,-0.24623,-0.14156,-1436.79452,-0.25146,-0.13814,2404.007079364,-795.4538,-0.19321,-0.09061
4204,4347,Fc1cccnc1-c2ncccc2F,VDBDVWGBFHUTQX-UHFFFAOYSA-N,-2.299,212.01321,-13.57228,407.34729,5.187,-891.39757,-0.23632,-0.10745,-891.40856,-0.23824,-0.10977,1040.049456558,-716.00776,-0.167,-0.05353
4205,4348,Fc1cc(F)c(F)nc1-c2nc(F)c(F)c(F)c2,VDJGWRXVUQCQPG-UHFFFAOYSA-N,-3.397,208.99661,-38.94619,401.30794,5.13744,-795.42118,-0.18921,-0.07186,-795.46042,-0.20066,-0.08377,1017.967421563,-693.08674,-0.22652,-0.09078
4206,4349,Fc1cccnc1-c2nc(F)ccc2F,VEMSBDGNBWECTI-UHFFFAOYSA-N,-2.858,387.95285,-37.15442,662.64884,7.28221,-3611.879,-0.29173,-0.1808,-3611.91599,-0.2788,-0.1617,4738.582559903,-1089.70796,-0.24149,-0.11918
4207,4350,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,VEWYRHUNYVNFIK-UHFFFAOYSA-N,-0.673,212.15969,-41.84853,404.9734,5.16752,-870.5983,-0.17346,-0.07916,-870.64334,-0.18719,-0.08887,1161.721223332,-792.24956,-0.23289,-0.10034
4208,4351,c1cnc(cc1F)-c2nccc(F)c2F,VFCSAKWXZDMRHB-UHFFFAOYSA-N,-2.801,235.83631,-39.6912,440.60744,5.45996,-771.32254,-0.15529,-0.05434,-771.365,-0.16994,-0.07241,1140.420594689,-4235.2547,-0.28194,-0.19178
4209,4352,O=S(=O)(O)c(n1)cccc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,VGRYNKJJPDXLNM-UHFFFAOYSA-N,-0.507,211.23754,-36.02316,403.17771,5.15279,-870.59583,-0.18947,-0.07651,-870.6321,-0.19978,-0.08507,1161.687285215,-792.24095,-0.23044,-0.09991
4210,4353,Fc1cnc(c(F)c1F)-c2nc(F)c(F)cc2F,VIPISDQWINGDFV-UHFFFAOYSA-N,-3.464,225.50577,-12.98376,429.72186,5.37063,-1089.70863,-0.24679,-0.12126,-1089.71835,-0.24321,-0.11844,1280.152814131,-2365.03511,-0.25927,-0.14928
4211,4354,c1c(F)nc(cc1F)-c2nc(F)c(F)c(F)c2,VKGARDDIQBOGLB-UHFFFAOYSA-N,-3.116,210.39448,-13.44334,402.45647,5.14687,-891.38429,-0.23652,-0.09819,-891.39499,-0.24308,-0.10304,1059.010911928,-1089.69464,-0.24368,-0.11049
4212,4355,O=S(=O)(O)c(n1)c(S(=O)(=O)O)ccc1-c2ncc(cc2)S(=O)(=O)O,VKPNBWCBAVJJPG-UHFFFAOYSA-N,-0.736,281.1547,-50.55479,502.81206,5.97046,-1248.3417,-0.23386,-0.12514,-1248.38801,-0.2403,-0.13528,2052.41622419,-990.57546,-0.24363,-0.12011
4213,4356,n1cc(C(=O)O)ccc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,VLBNCGVRYDXDAX-UHFFFAOYSA-N,-1.988,218.64362,-13.42529,416.77974,5.26441,-990.53582,-0.24244,-0.1049,-990.54584,-0.24201,-0.10662,1149.117585563,-2365.04895,-0.26616,-0.15481
4214,4357,n1cc(N)ccc1-c2nc(N)ccc2,VLCRGVLINCZMLB-UHFFFAOYSA-N,-2.079,281.34265,-50.86004,510.31337,6.03203,-1248.35617,-0.23276,-0.1359,-1248.40156,-0.25537,-0.13543,1980.561537657,-1248.3583,-0.23474,-0.13387
4215,4358,O=C(O)c(n1)c(C(=O)O)ccc1-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,VMEUVBLDFFKLAW-UHFFFAOYSA-N,-2.019,339.46741,-27.34567,588.28601,6.67193,-2988.46979,-0.2812,-0.17088,-2988.49554,-0.26874,-0.15415,3746.972060678,-605.40342,-0.16926,-0.06405
4216,4359,Fc1cccnc1-c2nc(F)c(F)c(F)c2,VMNNAITYMFLMPX-UHFFFAOYSA-N,-3.143,205.93374,-15.00834,397.17401,5.10351,-792.24483,-0.23003,-0.09902,-792.25747,-0.23869,-0.10396,913.812275625,-1436.74169,-0.24615,-0.14155
4217,4360,Oc1cnc(cc1O)-c2ncc(O)c(c2)O,VMVWCHXRVHYWSU-UHFFFAOYSA-N,-1.806,288.60444,-27.10681,501.04006,5.95592,-2365.03297,-0.25297,-0.14381,-2365.05838,-0.26034,-0.13814,2949.500062108,-891.39756,-0.23628,-0.10739
4218,4361,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,VTJYIRQZAFYGAM-UHFFFAOYSA-N,-0.51,281.71503,-47.34324,502.94794,5.97158,-1248.35644,-0.23006,-0.12776,-1248.39972,-0.2431,-0.13196,1992.791581624,-795.42141,-0.18919,-0.07181
4219,4362,Oc1cc(O)c(O)nc1-c2nc(O)c(O)cc2,VTTSWMFZUIYRAQ-UHFFFAOYSA-N,-2.046,201.00938,-26.86067,387.35357,5.02292,-720.28007,-0.18111,-0.08692,-720.30742,-0.19453,-0.0945,933.037591548,-3611.87894,-0.2918,-0.18086
4220,4363,n1c(N)c(N)ccc1-c2nc(N)c(N)c(c2)N,VTYCSFLUJGZIGC-UHFFFAOYSA-N,-3.3,320.21422,-39.16137,552.22167,6.37596,-2365.04491,-0.27385,-0.15396,-2365.08461,-0.26581,-0.13711,2690.333606528,-870.59832,-0.17346,-0.07915
4221,4364,Oc1cnc(c(O)c1O)-c2ncc(O)c(c2)O,VVDRYTSDBUPQMY-UHFFFAOYSA-N,-2.094,223.53255,-12.09875,425.55445,5.33643,-1089.69053,-0.24907,-0.11132,-1089.69897,-0.24842,-0.11163,1309.281012106,-771.32302,-0.1553,-0.05436
4222,4365,c1c(F)nc(c(F)c1F)-c2nc(F)c(F)c(F)c2,VVHSAKPQQZTBLY-UHFFFAOYSA-N,-3.385,212.31316,-14.61639,408.78842,5.19883,-891.40501,-0.24119,-0.10918,-891.41708,-0.24525,-0.11117,1035.443858345,-870.59584,-0.18949,-0.07652
4223,4366,Fc1cccnc1-c2ncc(F)c(F)c2F,VVRPFMXMVKGQJH-UHFFFAOYSA-N,-3.183,334.52663,-39.2429,564.40298,6.47593,-2988.44678,-0.27792,-0.15892,-2988.48575,-0.27865,-0.14616,3888.331639289,-1089.70857,-0.2468,-0.12128
4224,4367,n1ccccc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,VXDPKFURKZXEQY-UHFFFAOYSA-N,-2.181,218.80582,-12.84872,417.09896,5.26703,-990.54341,-0.23863,-0.10901,-990.5531,-0.23777,-0.11004,1153.766843772,-891.38424,-0.2361,-0.09805
4225,4368,Fc1cnc(cc1F)-c2ncc(F)c(F)c2F,VXKPLHPBWJDRKJ-UHFFFAOYSA-N,-3.393,204.28951,-14.28555,393.65794,5.07466,-792.24098,-0.23204,-0.09454,-792.2531,-0.23856,-0.10108,935.645888256,-1248.342,-0.23388,-0.12519
4226,4369,O=C(O)c1cc(C(=O)O)cnc1-c2ncc(C(=O)O)cc2C(=O)O,VXPSAMDXWBOGNM-UHFFFAOYSA-N,-1.95,205.7155,-30.78457,393.68263,5.07486,-795.43997,-0.19258,-0.08206,-795.47037,-0.20407,-0.08988,1044.931236606,-990.53574,-0.24245,-0.10493
4227,4370,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)ccc2,VZRZMPBYSMHZAH-UHFFFAOYSA-N,-0.493,302.17788,-56.77995,533.25203,6.22028,-1436.73716,-0.24388,-0.14407,-1436.78927,-0.25313,-0.14162,2439.663477531,-1248.35642,-0.23289,-0.13584
4228,4371,c1cnc(cc1F)-c2ncc(F)cc2F,WAMAFFPUTRYYDY-UHFFFAOYSA-N,-3.024,287.32728,-48.86127,517.64731,6.09221,-1248.35746,-0.23507,-0.13027,-1248.40187,-0.24565,-0.1364,1950.025551741,-2988.4699,-0.28116,-0.17088
4229,4372,O=S(=O)(O)c1c(S(=O)(=O)O)c(ncc1)-c2ncccc2S(=O)(=O)O,WCGJQTJMMQITGP-UHFFFAOYSA-N,-0.582,198.84702,-24.82309,384.3205,4.99803,-645.11943,-0.2077,-0.08894,-645.14318,-0.21785,-0.09823,803.705140062,-792.24476,-0.22997,-0.09904
4230,4373,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)cc(c2)C(=O)O,WDPPGJCLZXYVNU-UHFFFAOYSA-N,-2.172,218.07908,-31.23327,415.35953,5.25276,-660.71128,-0.17106,-0.06211,-660.74525,-0.18584,-0.07942,903.422739573,-2365.03297,-0.25292,-0.14377
4231,4374,Oc1cc(O)c(O)nc1-c2ncccc2,WEWAIEAFCDXPQT-UHFFFAOYSA-N,-1.709,201.72315,-27.61802,387.15068,5.02126,-720.28484,-0.19476,-0.08909,-720.3119,-0.20327,-0.09583,927.098939487,-1248.35689,-0.23009,-0.12776
4232,4375,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2nccc(c2)S(=O)(=O)O,WFMZIVBCWNUJCW-UHFFFAOYSA-N,-0.453,313.17788,-60.68068,553.57405,6.38706,-1436.74706,-0.24317,-0.13691,-1436.80226,-0.25139,-0.141,2388.199110884,-720.28037,-0.18111,-0.08691
4233,4376,c1cnc(c(F)c1F)-c2nc(F)c(F)c(F)c2F,WFOBIYIGRTUQNC-UHFFFAOYSA-N,-3.568,207.07486,-25.0289,398.72843,5.11627,-605.40472,-0.19551,-0.07035,-605.4317,-0.20595,-0.08577,800.023214057,-2365.04498,-0.27388,-0.15398
4234,4377,c1cnc(c(F)c1F)-c2nc(F)cc(F)c2,WFUUCQRVAQBLMF-UHFFFAOYSA-N,-3.164,393.63084,-37.70444,636.51484,7.06773,-4235.24853,-0.28069,-0.18059,-4235.28553,-0.27615,-0.17252,6278.401639728,-1089.6905,-0.24911,-0.11134
4235,4378,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,WFVZJTRQNUUJDX-UHFFFAOYSA-N,-0.7,352.54745,-38.04323,605.91581,6.81661,-2988.46237,-0.28193,-0.17554,-2988.50036,-0.27396,-0.15781,3620.841515552,-891.4049,-0.24134,-0.10922
4236,4379,n1cc(F)ccc1-c2nc(F)c(F)c(F)c2F,WGWCWGFRTQBOOQ-UHFFFAOYSA-N,-3.098,200.97625,-9.21443,388.38663,5.0314,-693.1046,-0.22452,-0.10041,-693.11034,-0.22746,-0.10373,803.596872411,-2988.44691,-0.27796,-0.15898
4237,4380,Fc1cccnc1-c2ncc(F)cc2F,WIDPKGKKOPAQDM-UHFFFAOYSA-N,-2.917,304.04132,-27.20436,536.19102,6.2444,-2365.0513,-0.2668,-0.16357,-2365.0767,-0.25871,-0.15018,2769.229899356,-990.54339,-0.23864,-0.10905
4238,4381,Oc1cnc(cc1O)-c2nccc(O)c2O,WIJHCGRYIZHNOP-UHFFFAOYSA-N,-1.903,217.25494,-13.58555,415.64404,5.25509,-990.54931,-0.24627,-0.10897,-990.55995,-0.24813,-0.11055,1180.234425339,-792.24095,-0.23208,-0.09455
4239,4382,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(cc2)C(=O)O,WJAOHFZSCXVIIJ-UHFFFAOYSA-N,-2.055,301.74282,-61.06904,535.81382,6.2413,-1436.73607,-0.23424,-0.13859,-1436.79175,-0.25733,-0.1435,2499.575056713,-795.44021,-0.19258,-0.08205
4240,4383,O=C(O)c1cc(ncc1)-c2nc(C(=O)O)c(C(=O)O)c(c2)C(=O)O,WJDFUZOMQJYMGR-UHFFFAOYSA-N,-2.057,373.79918,-34.74901,631.18832,7.02402,-3611.85427,-0.28224,-0.17211,-3611.88739,-0.27394,-0.15477,4760.588504107,-1436.73773,-0.24392,-0.14408
4241,4384,n1c(O)cccc1-c2nccc(c2)O,WKGPWCSYABCIKU-UHFFFAOYSA-N,-1.77,201.50758,-27.34269,387.20298,5.02168,-720.28761,-0.20011,-0.0916,-720.3148,-0.2105,-0.09945,931.96222349,-1248.35796,-0.23507,-0.13028
4242,4385,n1cc(N)ccc1-c2nc(N)cc(c2)N,WLHUTBJOYRNDFI-UHFFFAOYSA-N,-2.242,199.0447,-14.81731,385.5686,5.00827,-693.0872,-0.22064,-0.09297,-693.10019,-0.23434,-0.10061,810.099394003,-645.11949,-0.2077,-0.08893
4243,4386,n1c(O)cccc1-c2ncc(O)cc2O,WMNMVZGCOMRDJM-UHFFFAOYSA-N,-2.12,201.90037,-27.27768,388.25745,5.03034,-720.28776,-0.1847,-0.09253,-720.31484,-0.19968,-0.09994,927.792832023,-660.71137,-0.17104,-0.0621
4244,4387,O=C(O)c(c1)nc(cc1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,WRHDZYKRMYJXRP-UHFFFAOYSA-N,-2.109,212.20861,-19.86758,400.25317,5.12878,-660.71085,-0.15271,-0.07362,-660.73215,-0.16502,-0.0851,942.724092721,-720.28526,-0.19471,-0.08903
4245,4388,c1cnc(cc1N)-c2nccc(c2)N,WTHJTVKLMSJXEV-UHFFFAOYSA-N,-2.039,395.4506,-47.29595,658.41004,7.24742,-3611.85589,-0.28244,-0.17547,-3611.90356,-0.27536,-0.15465,4743.719422483,-1436.74764,-0.24315,-0.13693
4246,4389,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,WTZGGYKKWYBIMR-UHFFFAOYSA-N,-0.675,325.54809,-32.9517,552.93047,6.38177,-2988.43196,-0.27851,-0.15248,-2988.46387,-0.27705,-0.14772,3919.338456737,-605.40475,-0.19553,-0.0703
4247,4390,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncc(cc2)S(=O)(=O)O,WVCQEUYSMBAGAK-UHFFFAOYSA-N,-0.518,332.94037,-30.26311,566.10412,6.48989,-2988.45411,-0.28941,-0.15733,-2988.48328,-0.28051,-0.14913,3879.554736749,-4235.2488,-0.28064,-0.18074
4248,4391,n1ccccc1-c2nc(F)c(F)cc2,WVZYKSXCYLXOGQ-UHFFFAOYSA-N,-2.385,258.59482,-19.11915,462.07686,5.63616,-1741.63632,-0.25689,-0.13351,-1741.65341,-0.25225,-0.12438,1994.7585578,-2988.46239,-0.28195,-0.17555
4249,4392,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,WWLLLSQRBUBQFR-UHFFFAOYSA-N,-0.429,222.3401,-30.6989,417.72193,5.27215,-716.01048,-0.14858,-0.05518,-716.04195,-0.1639,-0.07012,1041.93633368,-693.10461,-0.22456,-0.10045
4250,4393,c1cnc(c(F)c1F)-c2nc(F)cc(F)c2F,WWNNQHLRZJZPBZ-UHFFFAOYSA-N,-3.271,380.09558,-50.51491,642.0765,7.11338,-2988.44988,-0.28627,-0.15999,-2988.50307,-0.26979,-0.14133,3503.062440123,-2365.05135,-0.26685,-0.16356
4251,4394,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,WXMZJLPSGYNBPI-UHFFFAOYSA-N,-2.088,200.39673,-24.75805,385.98237,5.01167,-720.28344,-0.19601,-0.08875,-720.30829,-0.21045,-0.09559,932.014813951,-990.54924,-0.24622,-0.10897
4252,4395,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,WZMHLVVLSFVDLS-UHFFFAOYSA-N,-0.554,226.74042,-35.34286,426.26163,5.34223,-716.0199,-0.16361,-0.0619,-716.05608,-0.17726,-0.0801,1027.654715346,-1436.73651,-0.23428,-0.13856
4253,4396,c1c(O)nc(cc1O)-c2ncccc2O,XBTRYMCVQKTNSP-UHFFFAOYSA-N,-1.744,207.67584,-8.87695,399.22618,5.12036,-792.25351,-0.23512,-0.1038,-792.25845,-0.23546,-0.10527,902.207629065,-3611.8542,-0.28224,-0.172
4254,4397,n1ccccc1-c2ncc(F)cc2F,XCFMSWNGSRKFGH-UHFFFAOYSA-N,-2.488,381.65759,-48.92372,638.35762,7.08286,-3611.8545,-0.28517,-0.17568,-3611.90397,-0.28261,-0.15453,4853.678125301,-720.28798,-0.20011,-0.09157
4255,4398,Oc1ccc(O)nc1-c2nccc(c2)O,XCJNZGZODDGLJR-UHFFFAOYSA-N,-2.082,408.02401,-42.81916,663.993,7.29324,-4235.25881,-0.29082,-0.17305,-4235.29961,-0.28259,-0.15958,6132.058873812,-693.08717,-0.22065,-0.09299
4256,4399,Nc1cccnc1-c2nc(N)ccc2N,XCZHUECZJQVTHV-UHFFFAOYSA-N,-2.708,313.8473,-29.3237,559.07663,6.43221,-2365.04706,-0.26397,-0.15377,-2365.07526,-0.25594,-0.14362,2638.23928951,-720.28831,-0.18462,-0.09247
4257,4400,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,XEKXDJSLAOSDCJ-UHFFFAOYSA-N,-0.594,212.47357,-14.35746,407.7645,5.19043,-891.40129,-0.23656,-0.10699,-891.4132,-0.23787,-0.10919,1030.369211389,-660.7109,-0.15271,-0.07359
4258,4401,O=S(=O)(O)c1cnc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,XFQOWYZMBLOTHY-UHFFFAOYSA-N,-0.57,200.99239,-26.64102,386.19933,5.01345,-720.27731,-0.19316,-0.08456,-720.3031,-0.20444,-0.09331,929.011387558,-3611.8559,-0.28242,-0.1753
4259,4402,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncccc2S(=O)(=O)O,XHJZCHOXNNMBAE-UHFFFAOYSA-N,-0.631,204.63966,-30.04753,390.09164,5.04539,-795.45314,-0.18516,-0.09393,-795.48308,-0.19343,-0.09829,1058.428108872,-2988.43209,-0.27845,-0.1525
4260,4403,O=S(=O)(O)c(n1)cccc1-c2ncccc2S(=O)(=O)O,XHKOXOQNMXDRQK-UHFFFAOYSA-N,-0.885,305.13924,-57.09821,535.84708,6.24157,-1436.74719,-0.24123,-0.14375,-1436.79921,-0.25303,-0.14077,2425.422785076,-2988.45407,-0.28942,-0.15736
4261,4404,Nc1cc(N)cnc1-c2ncc(N)cc2N,XIPMVYGRORAHGH-UHFFFAOYSA-N,-2.963,215.07362,-43.15644,405.98838,5.17585,-945.76724,-0.17141,-0.0839,-945.81331,-0.18228,-0.09111,1307.95985875,-1741.63709,-0.25703,-0.13351
4262,4405,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)cc(c2)S(=O)(=O)O,XKTPMWFHKRAOPI-UHFFFAOYSA-N,-0.302,297.85056,-60.54198,526.63781,6.166,-1436.7305,-0.2335,-0.13759,-1436.78552,-0.25818,-0.1365,2506.308558325,-716.01055,-0.14858,-0.05516
4263,4406,c1cnc(c(O)c1O)-c2nccc(c2)O,XNKYQWGYTPXXSE-UHFFFAOYSA-N,-2.12,212.03978,-37.58558,403.19168,5.1529,-870.61012,-0.18091,-0.08702,-870.64862,-0.19355,-0.0928,1168.569138805,-2988.44982,-0.28624,-0.15998
4264,4407,n1c(N)cccc1-c2nc(N)c(N)c(c2)N,XNZOAHBHAIQKRX-UHFFFAOYSA-N,-3.022,216.98483,-29.76804,412.79826,5.23174,-660.71211,-0.17123,-0.06476,-660.74392,-0.1832,-0.08047,908.932193037,-720.28394,-0.19598,-0.08868
4265,4408,c1cnc(cc1F)-c2ncc(F)c(F)c2,XOOCHHHWVZHVRU-UHFFFAOYSA-N,-3.051,200.68068,-23.19664,385.35222,5.0065,-720.29007,-0.20124,-0.09472,-720.31217,-0.20965,-0.09906,937.638917755,-716.01999,-0.1636,-0.06194
4266,4409,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,XPADIZYMZAHEFX-UHFFFAOYSA-N,-0.557,209.76314,-36.89539,398.32286,5.11294,-870.60681,-0.17819,-0.08565,-870.64546,-0.18752,-0.09188,1177.689806386,-792.25348,-0.23513,-0.10379
4267,4410,O=S(=O)(O)c(c1)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,XPFZLCYKGGIVMJ-UHFFFAOYSA-N,-0.668,206.64902,-35.83688,396.59367,5.09875,-795.43922,-0.17925,-0.08343,-795.47751,-0.19458,-0.09296,1041.858448761,-3611.85458,-0.28518,-0.17568
4268,4411,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2nccc(c2)S(=O)(=O)O,XQKOQPOOMQTBDS-UHFFFAOYSA-N,-0.427,205.46487,-27.7212,393.39368,5.07249,-795.44221,-0.18368,-0.08773,-795.47001,-0.19645,-0.09347,1059.066446782,-4235.25892,-0.29088,-0.17318
4269,4412,n1cc(F)ccc1-c2nc(F)cc(F)c2F,XRXJWRXUMFMHFB-UHFFFAOYSA-N,-3.185,219.21741,-13.6573,418.52326,5.27872,-990.55052,-0.2378,-0.11095,-990.56119,-0.23666,-0.1108,1145.662738812,-2365.04704,-0.26387,-0.15373
4270,4413,Oc1cnc(cc1O)-c2ncccc2O,XSXVEEWRXYOEEN-UHFFFAOYSA-N,-2.14,212.06114,-14.40925,406.80624,5.18256,-891.39847,-0.23689,-0.10616,-891.41049,-0.23812,-0.10845,1034.168639462,-891.40121,-0.23654,-0.107
4271,4414,Oc1ccc(O)nc1-c2ncc(O)cc2O,XVGFLQAYUHDJAK-UHFFFAOYSA-N,-1.958,345.21735,-37.68478,591.79418,6.70072,-2988.44605,-0.27276,-0.15913,-2988.48352,-0.26647,-0.1431,3722.839243396,-720.27784,-0.19314,-0.08458
4272,4415,O=C(O)c(c1)nc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(cc2)C(=O)O,XVIVIAFMVLKDIY-UHFFFAOYSA-N,-2.127,212.02938,-14.29452,406.54413,5.18041,-891.38805,-0.23483,-0.10239,-891.39941,-0.24416,-0.10597,1035.073319082,-795.45332,-0.18516,-0.09392
4273,4416,Oc1cc(O)c(O)nc1-c2nc(O)c(O)cc2O,XVODPVQUBIRJTN-UHFFFAOYSA-N,-1.712,207.29248,-35.61453,396.47508,5.09778,-795.44413,-0.19361,-0.08501,-795.48101,-0.20391,-0.09405,1038.141600008,-1436.74771,-0.24123,-0.14381
4274,4417,O=C(O)c1c(C(=O)O)c(ncc1)-c2ncc(C(=O)O)c(C(=O)O)c2C(=O)O,XVZCLVBJTZHMRN-UHFFFAOYSA-N,-2.152,225.13087,-32.96732,424.4143,5.32707,-716.01808,-0.15855,-0.05772,-716.05499,-0.1757,-0.07581,1032.341809045,-945.76727,-0.17141,-0.08389
4275,4418,n1c(O)c(O)ccc1-c2nc(O)cc(O)c2O,XWNAYAIKGNNPCM-UHFFFAOYSA-N,-2.059,215.48106,-23.73917,409.08141,5.20124,-660.7124,-0.15357,-0.07123,-660.73917,-0.17034,-0.08551,923.579985676,-1436.73083,-0.23351,-0.13759
4276,4419,c1cnc(cc1N)-c2nc(N)c(N)cc2,XWTTYJNOGLSMLS-UHFFFAOYSA-N,-2.515,407.48959,-47.47137,670.35816,7.34548,-4235.2374,-0.28136,-0.1801,-4235.28528,-0.27795,-0.16676,6131.925482767,-870.61013,-0.1809,-0.08703
4277,4420,n1c(O)cccc1-c2nccc(O)c2O,XXFUGKQOECARNE-UHFFFAOYSA-N,-1.936,207.42714,-8.37479,398.30687,5.11281,-792.25445,-0.23182,-0.10564,-792.25881,-0.23261,-0.10712,915.922337176,-660.71217,-0.17123,-0.06465
4278,4421,Oc1cc(O)c(O)nc1-c2ncc(O)cc2O,XXUVFRFGFCABFR-UHFFFAOYSA-N,-2.061,206.09933,-15.11179,398.30709,5.11281,-792.26146,-0.23256,-0.10862,-792.27548,-0.23469,-0.11137,921.247823935,-720.2907,-0.20122,-0.09469
4279,4422,Oc1cc(O)c(O)nc1-c2nccc(c2)O,XZYXGBXVRMBRFD-UHFFFAOYSA-N,-1.91,381.85343,-38.82257,625.27815,6.97552,-3611.86434,-0.28446,-0.18358,-3611.90286,-0.27618,-0.16474,4827.926814275,-870.60681,-0.1782,-0.08565
4280,4423,Oc1c(O)nc(c(O)c1O)-c2ncccc2,YAKILACLFOCOCC-UHFFFAOYSA-N,-1.624,305.48796,-27.87306,530.82152,6.20033,-2365.05242,-0.26812,-0.16252,-2365.07905,-0.26368,-0.14854,2803.494273495,-795.43945,-0.1792,-0.0834
4281,4424,Fc1cnc(cc1F)-c2nc(F)c(F)cc2F,YARJHZFEUFUMMQ-UHFFFAOYSA-N,-3.295,197.08285,-16.90211,382.23481,4.98091,-550.09738,-0.20219,-0.08027,-550.11397,-0.20913,-0.09256,701.329687173,-795.44243,-0.18366,-0.08769
4282,4425,c1cnc(c(F)c1F)-c2nc(F)c(F)cc2,YAXIROKMRKDXQA-UHFFFAOYSA-N,-3.24,242.93795,-41.68817,450.14922,5.53827,-826.62478,-0.1427,-0.05118,-826.67009,-0.15984,-0.0689,1279.99687862,-990.55046,-0.2378,-0.11099
4283,4426,O=S(=O)(O)c(c1)nc(cc1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,YBXFHZQZIFYYFI-UHFFFAOYSA-N,-0.435,208.78297,-25.78336,398.71184,5.11614,-605.4125,-0.17747,-0.07349,-605.43563,-0.1902,-0.08971,804.396567432,-891.39844,-0.2369,-0.10618
4284,4427,c1cnc(cc1F)-c2ncc(F)c(F)c2F,YCDHNIFKQNJAML-UHFFFAOYSA-N,-3.244,221.07329,-26.23301,413.3941,5.23663,-716.0159,-0.15075,-0.06865,-716.04455,-0.16503,-0.08124,1058.069195092,-2988.44611,-0.27273,-0.1591
4285,4428,c1c(O)nc(cc1O)-c2ncc(O)cc2O,YCTHFJRUGFHSQX-UHFFFAOYSA-N,-1.818,224.22781,-30.28158,422.47495,5.31115,-716.01857,-0.15439,-0.06522,-716.05235,-0.17325,-0.08009,1040.042859118,-891.38797,-0.23476,-0.10241
4286,4429,Nc1cc(N)cnc1-c2nc(N)cc(c2)N,YDUWDIGUAYROSN-UHFFFAOYSA-N,-3.033,216.51365,-31.28397,412.50784,5.22936,-660.70146,-0.16774,-0.05905,-660.73471,-0.18059,-0.07583,901.680908085,-795.44439,-0.19362,-0.08501
4287,4430,c1cnc(cc1N)-c2nc(N)ccc2N,YEAMEPZCFMFEDA-UHFFFAOYSA-N,-2.677,204.64089,-18.57813,392.04595,5.06143,-605.40605,-0.17347,-0.07402,-605.42484,-0.18728,-0.08715,816.539137043,-716.01816,-0.15861,-0.05779
4288,4431,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,YECCUASLACJYQQ-UHFFFAOYSA-N,-0.571,203.96892,-33.87971,394.17214,5.07888,-720.26483,-0.18709,-0.07462,-720.3003,-0.19725,-0.08665,905.409733214,-660.71243,-0.1536,-0.07123
4289,4432,n1ccccc1-c2nc(F)c(F)c(F)c2,YEEAMBSVEYKUCA-UHFFFAOYSA-N,-2.799,205.44193,-14.75005,395.81419,5.09235,-792.23865,-0.22959,-0.09834,-792.25108,-0.23732,-0.10336,920.026622783,-4235.23734,-0.28121,-0.18001
4290,4433,n1c(F)cccc1-c2nc(F)ccc2F,YFBLRBPRCZFPSS-UHFFFAOYSA-N,-2.769,209.82554,-39.04008,402.32102,5.14576,-795.43894,-0.19442,-0.08096,-795.48053,-0.20371,-0.09209,1022.987483833,-792.25445,-0.23185,-0.10567
4291,4434,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2S(=O)(=O)O,YFHRWIMGWAOZKC-UHFFFAOYSA-N,-0.505,306.72025,-29.38416,531.82971,6.2086,-2365.05149,-0.27351,-0.15052,-2365.07994,-0.26345,-0.13456,2764.30619153,-792.26138,-0.23257,-0.10863
4292,4435,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncccc2,YHKYUDLCOAPIBT-UHFFFAOYSA-N,-0.448,313.86111,-29.22359,558.19422,6.42497,-2365.04787,-0.26432,-0.15762,-2365.076,-0.25573,-0.14663,2614.206690144,-3611.86442,-0.28452,-0.18356
4293,4436,n1ccccc1-c2nccc(c2)N,YJHGQQMUSFJRDE-UHFFFAOYSA-N,-2.15,214.79958,-8.75314,410.83291,5.21561,-891.41728,-0.23938,-0.11225,-891.42188,-0.23719,-0.11092,1014.16784573,-2365.05258,-0.26811,-0.16124
4294,4437,Nc1cc(N)c(N)nc1-c2nc(N)c(N)c(c2)N,YJWAEOWQNLRNTM-UHFFFAOYSA-N,-3.441,255.26421,-38.97074,461.50489,5.63146,-1059.96265,-0.22602,-0.12196,-1059.9978,-0.23847,-0.12749,1622.100039416,-550.0974,-0.2022,-0.08028
4295,4438,n1c(N)cccc1-c2nc(N)ccc2,YKSWVQYWQSZDPR-UHFFFAOYSA-N,-1.957,203.70187,-26.17328,391.42252,5.05631,-720.27617,-0.19606,-0.08202,-720.30156,-0.20393,-0.09236,920.485358766,-826.62509,-0.14271,-0.05118
4296,4439,c1cnc(c(N)c1N)-c2nc(N)ccc2N,YLEKSDCUGSGRMY-UHFFFAOYSA-N,-3.377,207.93785,-25.68944,398.68881,5.11595,-605.40834,-0.18094,-0.07282,-605.43384,-0.19316,-0.08838,803.060609528,-605.41251,-0.17746,-0.07346
4297,4440,c1cnc(cc1N)-c2nc(N)cc(N)c2N,YLKVRXOWZCBGBH-UHFFFAOYSA-N,-3.394,387.40686,-35.35051,654.64451,7.21652,-3611.8808,-0.29348,-0.18972,-3611.91561,-0.28391,-0.16841,4707.128997176,-716.01594,-0.15074,-0.06864
4298,4441,n1cc(N)ccc1-c2ncc(N)c(c2)N,YLNOTCBJCJBSIS-UHFFFAOYSA-N,-2.316,215.86367,-27.23681,409.91907,5.20811,-660.70933,-0.17087,-0.06917,-660.7371,-0.18072,-0.08445,918.159929656,-716.01865,-0.1544,-0.06523
4299,4442,Nc1cccnc1-c2nccc(c2)N,YLUVTLOSUSIAEB-UHFFFAOYSA-N,-2.093,196.24931,-18.14053,378.65546,4.95154,-645.12839,-0.18662,-0.09586,-645.14473,-0.19955,-0.10124,822.817135122,-660.70152,-0.1677,-0.05906
4300,4443,n1c(O)c(O)ccc1-c2ncc(O)cc2,YLWKFPMXTSWKEC-UHFFFAOYSA-N,-1.803,247.27217,-43.23342,453.18801,5.56321,-881.92234,-0.15087,-0.04916,-881.96779,-0.16664,-0.06429,1432.644217156,-605.40608,-0.17345,-0.07402
4301,4444,Fc1cccnc1-c2ncc(F)c(F)c2,YMUOFJPUZMMSAG-UHFFFAOYSA-N,-2.933,413.86234,-38.26864,667.78967,7.3244,-4235.24933,-0.28477,-0.18766,-4235.28629,-0.27406,-0.17338,5994.949908944,-720.26538,-0.18706,-0.07459
4302,4445,n1c(O)c(O)ccc1-c2nc(O)cc(c2)O,YNUITBPLLHNQOO-UHFFFAOYSA-N,-1.776,226.19518,-35.67424,426.749,5.34623,-716.01108,-0.15892,-0.05667,-716.049,-0.17306,-0.07437,1019.812795606,-792.23861,-0.22954,-0.09832
4303,4446,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2nc(S(=O)(=O)O)ccc2,YOURZATYHZCTKH-UHFFFAOYSA-N,-0.518,222.93473,-31.07727,419.54935,5.28714,-716.01599,-0.16259,-0.06223,-716.04889,-0.17539,-0.07611,1041.672584497,-795.43956,-0.1944,-0.08098
4304,4447,O=S(=O)(O)c1cnc(cc1S(=O)(=O)O)-c2ncc(cc2)S(=O)(=O)O,YQECMAYXEJOJGD-UHFFFAOYSA-N,-0.668,327.72966,-70.8482,577.88898,6.5866,-1625.11854,-0.23777,-0.13721,-1625.18146,-0.25659,-0.14074,2940.956051482,-2365.05158,-0.27345,-0.15053
4305,4448,Fc1cnc(cc1F)-c2nc(F)cc(F)c2,YRHXGRARCVHPCR-UHFFFAOYSA-N,-3.232,276.67862,-48.34027,497.32399,5.92542,-1248.34952,-0.23765,-0.14087,-1248.39201,-0.25658,-0.14722,2053.85816368,-2365.04786,-0.26434,-0.15762
4306,4449,O=C(O)c1c(C(=O)O)c(ncc1)-c2nc(C(=O)O)ccc2,YSBOMONROAQGFA-UHFFFAOYSA-N,-2.271,201.42193,-9.53714,388.9292,5.03585,-693.11019,-0.22489,-0.10097,-693.11645,-0.22732,-0.10394,795.738771379,-891.41721,-0.2394,-0.11228
4307,4450,Oc1c(O)nc(cc1O)-c2ncccc2,YSGTWTFCJSAJRV-UHFFFAOYSA-N,-1.601,211.41022,-36.76877,402.40456,5.14644,-870.59853,-0.18643,-0.08038,-870.63636,-0.1957,-0.08711,1167.474760222,-1059.96273,-0.22604,-0.12197
4308,4451,c1cnc(cc1N)-c2nc(N)ccc2,YUFDXOCNMBTQQM-UHFFFAOYSA-N,-1.962,217.87438,-13.68476,418.38369,5.27758,-990.56175,-0.24258,-0.11345,-990.57298,-0.24279,-0.11351,1176.198286208,-720.27651,-0.19605,-0.08203
4309,4452,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,YVNRWFHCZPSEEV-UHFFFAOYSA-N,-0.57,374.42769,-36.77167,613.2206,6.87656,-3611.83601,-0.2794,-0.18472,-3611.87273,-0.27053,-0.16887,4960.073894187,-605.40836,-0.18093,-0.07282
4310,4453,n1ccccc1-c2nc(N)c(N)c(c2)N,YXBISUUNYDJBPD-UHFFFAOYSA-N,-2.195,213.77262,-25.45894,406.09576,5.17673,-660.70717,-0.16677,-0.06594,-660.733,-0.18075,-0.08109,923.973102313,-3611.88075,-0.29353,-0.18975
4311,4454,Oc1ccc(O)nc1-c2ncccc2,YXVXDHSMYBXIRL-UHFFFAOYSA-N,-1.922,217.26815,-29.28909,412.88267,5.23243,-660.70705,-0.16214,-0.05972,-660.73804,-0.17473,-0.07591,903.619132718,-660.70943,-0.17088,-0.06918
4312,4455,Nc1cnc(c(N)c1N)-c2nc(N)c(N)c(N)c2N,YXXSYMAKEQPZNT-UHFFFAOYSA-N,-3.525,256.44072,-43.45206,469.31262,5.69554,-1059.95969,-0.22827,-0.12533,-1059.99868,-0.25001,-0.13155,1632.393929601,-645.1284,-0.18659,-0.09583
4313,4456,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,YYAPNOBGWXFWNB-UHFFFAOYSA-N,-0.568,333.5818,-29.74005,567.58655,6.50205,-2988.45154,-0.26758,-0.16863,-2988.47992,-0.26082,-0.15628,3846.478074632,-881.92231,-0.15088,-0.04915
4314,4457,n1cc(N)ccc1-c2nc(N)c(N)c(c2)N,YZDCCDSFKYBWAK-UHFFFAOYSA-N,-2.879,282.03447,-47.56722,505.20126,5.99007,-1248.3589,-0.24447,-0.1413,-1248.40135,-0.25137,-0.13733,1971.072997951,-4235.24933,-0.2846,-0.18767
4315,4458,c1cnc(c(N)c1N)-c2nc(N)c(N)cc2,ZATFCBWCEQFLRF-UHFFFAOYSA-N,-3.209,217.76083,-31.05773,415.00328,5.24984,-660.71549,-0.17925,-0.06609,-660.74968,-0.19556,-0.08339,908.337678721,-716.01118,-0.15889,-0.05666
4316,4459,O=C(O)c1cnc(c(C(=O)O)c1C(=O)O)-c2nc(C(=O)O)c(C(=O)O)cc2C(=O)O,ZAXUZZRTRWQRPP-UHFFFAOYSA-N,-2.123,206.78957,-34.79567,396.27299,5.09612,-795.43372,-0.18693,-0.07836,-795.46913,-0.19797,-0.08811,1034.56442787,-716.01605,-0.16259,-0.06224
4317,4460,O=C(O)c1cccnc1-c2nc(C(=O)O)cc(C(=O)O)c2C(=O)O,ZCKKJULWVPFKRU-UHFFFAOYSA-N,-2.086,353.49531,-37.17127,596.71058,6.74107,-2988.46372,-0.28573,-0.1747,-2988.50058,-0.27505,-0.15472,3656.49088741,-1625.11897,-0.23776,-0.13722
4318,4461,n1cc(F)ccc1-c2nc(F)ccc2,ZCLRVQRGVGGYHP-UHFFFAOYSA-N,-2.632,327.99157,-72.97341,574.30302,6.55717,-1625.12314,-0.23929,-0.14662,-1625.1898,-0.257,-0.1472,2975.85799,-1248.34988,-0.23746,-0.14089
4319,4462,n1c(O)c(O)ccc1-c2ncc(O)c(O)c2O,ZCRXBWAFWLAQMK-UHFFFAOYSA-N,-2.216,283.55099,-49.29307,505.23571,5.99035,-1248.35753,-0.2434,-0.13321,-1248.40162,-0.24998,-0.12894,1982.129295371,-693.11017,-0.22493,-0.101
4320,4463,Fc1ccc(F)nc1-c2nc(F)cc(F)c2F,ZDNCTHXAJIRHEX-UHFFFAOYSA-N,-3.314,222.59286,-32.17369,419.3437,5.28546,-716.01217,-0.16468,-0.05921,-716.04573,-0.18098,-0.07465,1037.121566171,-870.59856,-0.18643,-0.08039
4321,4464,O=S(=O)(O)c1c(S(=O)(=O)O)nc(c(S(=O)(=O)O)c1S(=O)(=O)O)-c2nc(S(=O)(=O)O)ccc2,ZDZWSTTZUOGNPY-UHFFFAOYSA-N,-0.564,199.08858,-24.83005,384.32925,4.9981,-645.11563,-0.19904,-0.08407,-645.13933,-0.20779,-0.09353,799.013647629,-990.56166,-0.2426,-0.11349
4322,4465,Nc1cccnc1-c2ncc(N)c(c2)N,ZGCKTFJPTJECOD-UHFFFAOYSA-N,-2.526,305.35248,-36.0427,530.00251,6.19361,-2365.04564,-0.27783,-0.15981,-2365.08229,-0.27281,-0.14536,2793.281397347,-3611.83615,-0.27945,-0.18474
4323,4466,n1cc(N)ccc1-c2nc(N)c(N)cc2,ZGHNMTVYDCCADM-UHFFFAOYSA-N,-2.396,214.6469,-20.14251,407.22538,5.186,-683.18652,-0.22161,-0.10225,-683.20301,-0.23321,-0.11189,880.737869981,-660.70721,-0.16675,-0.06594
4324,4467,O=C(O)c1cccnc1-c2nc(C(=O)O)ccc2C(=O)O,ZGLLEOIHYWXCJA-UHFFFAOYSA-N,-2.204,305.86262,-31.11776,539.86812,6.27457,-2365.03113,-0.25934,-0.14418,-2365.06141,-0.25865,-0.13512,2741.882774547,-660.70711,-0.16214,-0.05972
4325,4468,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2ncccc2S(=O)(=O)O,ZJTXDESEUPCBQG-UHFFFAOYSA-N,-0.541,367.45679,-38.60325,607.50636,6.82967,-3611.85511,-0.28047,-0.1839,-3611.89298,-0.27952,-0.16191,4958.437816545,-1059.95975,-0.22822,-0.1253
4326,4469,O=C(O)c1cc(C(=O)O)cnc1-c2nc(C(=O)O)c(cc2)C(=O)O,ZKMNQIPHIZILSC-UHFFFAOYSA-N,-1.898,284.67576,-31.04159,506.60026,6.00155,-1741.62843,-0.26209,-0.12947,-1741.65879,-0.25087,-0.11649,1813.735588737,-2988.45163,-0.26764,-0.1686
4327,4470,c1cnc(cc1N)-c2nc(N)cc(c2)N,ZKZXBVMGAYWHCC-UHFFFAOYSA-N,-2.277,369.47329,-34.54309,616.12968,6.90044,-3611.85188,-0.28053,-0.17231,-3611.88575,-0.27273,-0.15921,4898.868823251,-1248.35937,-0.24445,-0.14125
4328,4471,Oc1cnc(cc1O)-c2ncc(O)cc2O,ZMJJANGIJQLCPK-UHFFFAOYSA-N,-1.865,377.16713,-38.80206,631.2844,7.02481,-3611.87403,-0.2968,-0.17988,-3611.91237,-0.28772,-0.1635,4836.044673383,-660.71556,-0.17921,-0.06611
4329,4472,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)c(c2)S(=O)(=O)O,ZMMFXLPXYLMXON-UHFFFAOYSA-N,-0.495,305.67191,-29.60888,533.86082,6.22527,-2365.04915,-0.27074,-0.15374,-2365.07751,-0.26272,-0.14043,2757.733110833,-795.4339,-0.18689,-0.07833
4330,4473,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O,ZMOYTGDMXIWVEW-UHFFFAOYSA-N,-2.177,190.90767,-13.2354,370.17399,4.88193,-495.92826,-0.10441,-0.06546,-495.94437,-0.10938,-0.0701,630.053118306,-2988.46374,-0.28572,-0.17477
4331,4474,O=C(O)c1ccc(C(=O)O)nc1-c2nc(C(=O)O)c(cc2)C(=O)O,ZNUUZKRUOOSJRB-UHFFFAOYSA-N,-1.937,216.77692,-44.94812,409.13145,5.20165,-871.68897,-0.08286,-0.04583,-871.7357,-0.09531,-0.05625,1199.666809459,-1625.12349,-0.23934,-0.14662
4332,4475,c1cnc(c(N)c1N)-c2ncc(N)c(c2)N,ZNZSJFAKTBOIPL-UHFFFAOYSA-N,-3.201,375.26128,-38.80897,625.83385,6.98008,-3613.03184,-0.20999,-0.15061,-3613.07768,-0.1897,-0.13274,4882.433087098,-1248.35803,-0.24337,-0.13315
4333,4476,n1c(O)cccc1-c2ncc(O)cc2,ZOJKLSXDTAXDGB-UHFFFAOYSA-N,-2.062,231.84088,-26.61591,428.2099,5.35822,-872.72914,-0.13607,-0.11383,-872.75852,-0.13854,-0.11886,1283.533441002,-716.01222,-0.16471,-0.05921
4334,4477,O=S(=O)(O)c1cc(S(=O)(=O)O)cnc1-c2ncccc2S(=O)(=O)O,ZQBHOPBDMYXMTD-UHFFFAOYSA-N,-0.445,200.78646,-25.14441,384.13995,4.99655,-646.24,-0.09641,-0.05262,-646.26631,-0.10521,-0.06172,849.81909513,-645.11566,-0.19906,-0.08409
4335,4478,n1ccccc1-c2nc(C(=O)O)ccc2,ZQTILGDVDYWICD-UHFFFAOYSA-N,-2.47,235.35815,-28.37075,437.85626,5.43739,-772.42445,-0.08673,-0.03785,-772.45762,-0.09782,-0.04813,1206.308336586,-2365.04569,-0.27782,-0.1598
4336,4479,n1cc(S(=O)(=O)O)ccc1-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,ZTWQQFNALXONMA-UHFFFAOYSA-N,-0.387,283.21486,-49.01272,504.69941,5.98595,-1249.54563,-0.16681,-0.12574,-1249.59667,-0.16288,-0.12912,1996.950987276,-683.18655,-0.22157,-0.10227
4337,4480,O=S(=O)(O)c1ccc(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O,ZUKJTDFFIRAGKX-UHFFFAOYSA-N,-0.572,231.26984,-34.74406,434.37903,5.40885,-717.13117,-0.09754,-0.04956,-717.16992,-0.10966,-0.05776,1047.628333216,-2365.03114,-0.25945,-0.1442
4338,4481,O=S(=O)(O)c(n1)cccc1-c2nc(S(=O)(=O)O)ccc2,ZVFPETSQHKBVHH-UHFFFAOYSA-N,-1.232,202.23709,-31.58849,388.26097,5.03037,-646.24378,-0.10023,-0.05408,-646.27802,-0.10849,-0.06258,831.696208018,-3611.85525,-0.28044,-0.18385
4339,4482,O=S(=O)(O)c1c(S(=O)(=O)O)nc(cc1S(=O)(=O)O)-c2nccc(S(=O)(=O)O)c2S(=O)(=O)O,ZVUXIJUGMFQDPP-UHFFFAOYSA-N,-0.505,298.63667,-53.68012,543.45058,6.30397,-1437.91571,-0.18928,-0.15277,-1437.97252,-0.17722,-0.1416,2492.533847745,-1741.62863,-0.26208,-0.12947
4340,4483,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)nc1-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,ZWIWXCVAAUGOES-UHFFFAOYSA-N,-0.572,354.69621,-36.33215,607.4231,6.82898,-2989.61914,-0.18453,-0.14281,-2989.66175,-0.16826,-0.12706,3726.070016144,-3611.85186,-0.28054,-0.17242
4341,4484,O=S(=O)(O)c(n1)cccc1-c2ncc(S(=O)(=O)O)cc2S(=O)(=O)O,ZXHNMLYKFLFUHF-UHFFFAOYSA-N,-0.401,214.86329,-11.50286,407.02181,5.18433,-892.5372,-0.12143,-0.08382,-892.55003,-0.11833,-0.08046,1066.629251755,-3611.87401,-0.29682,-0.17991
4342,4485,N1C=CC=C/C1=C2\NC=CC=C2,LNGHTJDIZCYPMS-MDZDMXLPSA-N,-1.983,263.0793,-48.44882,481.844,5.79838,-1061.14496,-0.1559,-0.12569,-1061.19719,-0.15049,-0.12305,1562.179719016,-2365.04918,-0.27076,-0.15375
4343,4486,OC1=CC(O)=CNC\1=C2\NC=C(O)C(O)=C2O,AATJUTOBDZLIEU-BQYQJAHWSA-N,-2.314,209.38831,-11.65585,399.86955,5.12564,-793.38879,-0.12156,-0.07331,-793.40225,-0.12095,-0.07185,956.52505555,-495.92828,-0.10441,-0.06545
4344,4487,O=S(=O)(O)C1=CNC(\C(S(=O)(=O)O)=C1S(=O)(=O)O)=C2\NC(S(=O)(=O)O)=C(C=C2)S(=O)(=O)O,ACDKDQGUEMXCKB-QPJJXVBHSA-N,-0.635,238.82495,-37.96999,444.04111,5.48814,-772.43691,-0.08463,-0.04198,-772.48121,-0.10112,-0.04801,1191.271142413,-871.689,-0.08287,-0.04584
4345,4488,O=C(O)C1=C(C(=O)O)/C(NC=C1)=C2\NC=CC=C2,ACXVOQYTFFFNQO-CSKARUKUSA-N,-2.006,222.68907,-14.61342,418.56557,5.27907,-991.67334,-0.12614,-0.08556,-991.69046,-0.11974,-0.0786,1177.728980206,-3613.03201,-0.21002,-0.15062
4346,4489,N1C=CC=C/C1=C2\NC=CC(O)=C2O,AFCLHQOLFOPSJN-VQHVLOKHSA-N,-2.071,274.54428,-42.60248,489.22813,5.85898,-1249.51307,-0.16236,-0.1376,-1249.55684,-0.16555,-0.13903,2075.988908469,-872.72916,-0.13607,-0.11385
4347,4490,NC1=CNC(\C(N)=C1N)=C2\NC=CC(N)=C2N,AHYVOUURNFHONJ-MDZDMXLPSA-N,-3.511,213.10434,-43.38268,405.31981,5.17037,-796.5368,-0.08923,-0.05499,-796.58177,-0.09868,-0.06304,1047.509657947,-646.23963,-0.09641,-0.05261
4348,4491,O=C(O)C(N1)=C(C(=O)O)C=C/C1=C2\NC=C(C(=O)O)C=C2C(=O)O,AIXYHDZRRGAIQA-CMDGGOBGSA-N,-1.587,369.13858,-38.97126,610.58146,6.8549,-3613.0263,-0.20914,-0.15828,-3613.07259,-0.19085,-0.1442,5013.257066822,-772.42433,-0.08671,-0.03785
4349,4492,N1C(N)=C(N)C=C/C1=C2\NC=C(N)C(=C2)N,AJQLEPSIIPGITA-CMDGGOBGSA-N,-2.79,379.56113,-42.49884,637.79024,7.0782,-3613.03688,-0.21165,-0.16258,-3613.08703,-0.18897,-0.14084,4808.392246482,-1249.54591,-0.16682,-0.12576
4350,4493,N1C=CC=C/C1=C2\NC(O)=CC(=C2)O,AKGZWFKTZVUYIH-CMDGGOBGSA-N,-2.131,212.07227,-14.88578,404.7347,5.16556,-793.39031,-0.12098,-0.07977,-793.40785,-0.11782,-0.07637,926.365280305,-717.13097,-0.09767,-0.0497
4351,4494,O=C(O)C1=C(C(=O)O)NC(\C=C1C(=O)O)=C2\NC=CC(C(=O)O)=C2C(=O)O,ALZNHUBZNJXDCB-RMKNXTFCSA-N,-1.566,263.76793,-42.48744,479.8593,5.78209,-1061.13635,-0.14441,-0.11502,-1061.18165,-0.1494,-0.12017,1619.478635473,-646.24327,-0.10021,-0.05404
4352,4495,O=S(=O)(O)C(N1)=CC=C/C1=C2\NC(S(=O)(=O)O)=C(S(=O)(=O)O)C(=C2)S(=O)(=O)O,AMLRJOYDJDOOOE-AATRIKPKSA-N,-0.761,278.81525,-33.2384,499.36534,5.94218,-1742.77976,-0.1584,-0.10604,-1742.81903,-0.1518,-0.10129,1909.377752342,-1437.91579,-0.18926,-0.15278
4353,4496,FC1=CC(F)=CNC\1=C2\NC=C(F)C=C2F,AMPWKYFREDOUIK-MDZDMXLPSA-N,-3.669,228.94668,-33.70458,427.9109,5.35577,-717.12547,-0.09858,-0.05574,-717.16296,-0.10784,-0.06494,1061.324648895,-2989.61887,-0.18467,-0.143
4354,4497,O=C(O)C1=CNC(\C=C1C(=O)O)=C2\NC=CC(=C2)C(=O)O,ANNJOYGRYWGUFY-MDZDMXLPSA-N,-1.915,305.3371,-52.29559,533.57994,6.22297,-1437.95021,-0.17689,-0.151,-1438.00248,-0.17016,-0.14582,2425.43638005,-892.5372,-0.12147,-0.08387
4355,4498,C1=C(F)NC(\C(F)=C1F)=C2\NC=CC=C2,ANOFCYZPVXOZII-JXMROGBWSA-N,-3.467,322.74442,-56.42316,549.81534,6.35621,-1626.30675,-0.20715,-0.16939,-1626.36177,-0.19467,-0.15258,3052.604245438,-1061.14501,-0.1559,-0.12571
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5071,5214,Nc1cc(S(=O)(=O)O)c(N)c(c12)NSN2,YJIGARLOBJPSMH-UHFFFAOYSA-N,-1.813,321.21679,-63.38384,576.24987,6.57315,-1512.84125,-0.23152,-0.15819,-1512.89928,-0.23452,-0.1623,2663.103598679,-1817.75387,-0.24137,-0.16919
5072,5215,Nc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(N)c(c12)NSN2,ZJOVKJJUHVWWCG-UHFFFAOYSA-N,-1.205,227.11244,-13.44646,420.36593,5.29385,-1066.64934,-0.21,-0.14318,-1066.6592,-0.2086,-0.14295,1403.479199342,-1136.09106,-0.22692,-0.16141
5073,5216,n1ccnc(c12)cc3c(c2)cccc3,XEMRLVBSKVCUDL-UHFFFAOYSA-N,-2.977,297.4324,-51.289,530.99026,6.20172,-1324.46538,-0.23213,-0.17087,-1324.51123,-0.23271,-0.16834,2183.533366181,-946.72528,-0.17022,-0.10766
5074,5217,n1ccnc(c12)cc3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,AAYCBILFPYTDPO-UHFFFAOYSA-N,-1.754,205.20948,-12.44517,390.05377,5.04508,-670.06411,-0.20407,-0.12689,-670.0729,-0.20738,-0.13361,880.378514935,-736.82909,-0.1353,-0.09596
5075,5218,n1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3,ACYISRYIAFULCD-UHFFFAOYSA-N,-2.951,222.69386,-28.06009,414.8266,5.24839,-946.7144,-0.16664,-0.11944,-946.74358,-0.17293,-0.12237,1393.022313248,-1021.88365,-0.1627,-0.11176
5076,5219,n1cc(O)nc(c12)c(O)c3c(c2)c(O)c(O)c(c3)O,ADGZHZDKFXDGHQ-UHFFFAOYSA-N,-2.908,257.11012,-42.73146,464.17061,5.65334,-958.01853,-0.12678,-0.08742,-958.06094,-0.14155,-0.10141,1670.241864473,-967.54091,-0.2167,-0.13846
5077,5220,n1cc(N)nc(c12)cc3c(c2)c(N)ccc3N,AEBAIPBWVTUZQF-UHFFFAOYSA-N,-3.414,245.80731,-42.45218,455.59546,5.58297,-847.43593,-0.1532,-0.08271,-847.48004,-0.16726,-0.09981,1343.816364675,-792.1315,-0.15234,-0.10073
5078,5221,n1cc(O)nc(c12)c(O)c3c(c2)c(O)c(O)c(O)c3O,AECDEJZTKAYAIB-UHFFFAOYSA-N,-3.036,213.63507,-21.11751,402.41364,5.14652,-796.38819,-0.17041,-0.12127,-796.40969,-0.17853,-0.12637,1129.988738254,-871.5776,-0.17377,-0.10631
5079,5222,n1cc(F)nc(c12)c(F)c3c(c2)cc(F)c(F)c3,AELIJYNIDNVYOF-UHFFFAOYSA-N,-4.401,237.36705,-36.19489,441.37006,5.46622,-792.14051,-0.14987,-0.08384,-792.17846,-0.16589,-0.09889,1227.034965829,-946.73474,-0.16354,-0.11028
5080,5223,n1ccnc(c12)cc3c(c2N)c(N)c(N)c(c3)N,AEUDXRBPCLBEKB-UHFFFAOYSA-N,-3.752,218.23416,-30.86432,409.47146,5.20444,-871.55243,-0.16793,-0.11902,-871.58325,-0.17722,-0.12447,1253.690307719,-721.24095,-0.18252,-0.11861
5081,5224,n1c(O)c(O)nc(c12)cc3c(c2O)cccc3O,AFDOMEPTKDDPAW-UHFFFAOYSA-N,-2.964,215.73704,-33.98709,407.73841,5.19021,-796.38502,-0.17531,-0.11071,-796.41896,-0.18211,-0.12447,1108.972512926,-681.55007,-0.18122,-0.09615
5082,5225,n1c(O)c(O)nc(c12)cc3c(c2O)c(O)ccc3O,AFESSZHGKMSZRB-UHFFFAOYSA-N,-2.874,282.78056,-47.97112,496.5512,5.91908,-1324.44266,-0.23285,-0.17069,-1324.48784,-0.23639,-0.16344,2311.802123297,-3064.57613,-0.26691,-0.19552
5083,5226,n1ccnc(c12)cc3c(c2O)ccc(c3)O,AHDXZAXYNUZINK-UHFFFAOYSA-N,-3.221,234.7037,-31.52499,434.83146,5.41256,-792.13791,-0.15045,-0.08731,-792.17014,-0.16403,-0.09987,1245.448476476,-1701.2595,-0.23716,-0.18387
5084,5227,n1c(N)c(N)nc(c12)cc3c(c2)cccc3,AIKJBCORHQNYOV-UHFFFAOYSA-N,-2.452,389.10463,-40.77762,636.8068,7.07013,-3687.93159,-0.27766,-0.21306,-3687.97138,-0.25962,-0.19254,5255.974008106,-1512.86866,-0.23066,-0.15732
5085,5228,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)cc3S(=O)(=O)O,AKYKHJJODKYPOT-UHFFFAOYSA-N,-0.911,237.81194,-40.05531,444.51442,5.49203,-792.13692,-0.15296,-0.08497,-792.17869,-0.16792,-0.10182,1215.764661038,-1066.66693,-0.20909,-0.14226
5086,5229,O=C(O)c(n1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,AONYUKBSTVCGSY-UHFFFAOYSA-N,-2.362,220.42104,-35.01702,414.67124,5.24711,-871.56052,-0.17633,-0.1074,-871.59577,-0.18626,-0.11541,1231.923388993,-1324.48876,-0.23245,-0.16991
5087,5230,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,APUMRTKFZJTFIP-UHFFFAOYSA-N,-3.03,220.36432,-34.91926,414.29908,5.24406,-871.55261,-0.17348,-0.11284,-871.58809,-0.18278,-0.12224,1237.192203476,-670.07472,-0.20379,-0.12648
5088,5231,n1ccnc(c12)c(F)c3c(c2F)c(F)c(F)cc3F,ARIHNDUSOYFQRR-UHFFFAOYSA-N,-4.435,286.17979,-50.90444,537.59745,6.25594,-1324.4557,-0.23184,-0.16365,-1324.50325,-0.23685,-0.16189,2297.499391021,-946.73293,-0.16597,-0.11849
5089,5232,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)ccc(c3)C(=O)O,ARRAPMGVISSXOL-UHFFFAOYSA-N,-3.077,225.49549,-23.14405,422.64959,5.31259,-759.30514,-0.21188,-0.13376,-759.32399,-0.21472,-0.13872,1051.985803918,-958.03907,-0.12659,-0.08723
5090,5233,n1ccnc(c12)cc3c(c2)c(F)ccc3,ATAZFABJIDYRGT-UHFFFAOYSA-N,-3.735,318.28694,-65.38871,563.29186,6.46681,-1512.83695,-0.23014,-0.15863,-1512.89664,-0.23391,-0.16254,2676.978331138,-847.4555,-0.15315,-0.08238
5091,5234,n1cc(O)nc(c12)c(O)c3c(c2O)ccc(O)c3O,ATUJLNVXMRTYHT-UHFFFAOYSA-N,-2.767,296.5207,-55.13171,530.73295,6.1996,-1324.45889,-0.22939,-0.1548,-1324.50869,-0.23142,-0.15847,2184.295905029,-796.40264,-0.16985,-0.12054
5092,5235,n1cc(N)nc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,ATWQDDRAHXSABQ-UHFFFAOYSA-N,-4.153,226.39709,-37.02657,420.31515,5.29343,-1021.874,-0.15686,-0.11988,-1021.91378,-0.1679,-0.11781,1538.339345676,-792.15758,-0.14988,-0.08359
5093,5236,n1c(N)c(N)nc(c12)cc3c(c2)c(N)c(N)c(c3)N,AUDBAFMAODGAJP-UHFFFAOYSA-N,-4.017,218.34773,-29.83078,411.30063,5.21945,-681.52061,-0.16127,-0.10019,-681.54809,-0.17138,-0.11452,987.077116468,-871.56878,-0.16762,-0.11826
5094,5237,n1ccnc(c12)c(O)c3c(c2O)cc(O)cc3,AUFBNWFXMPDRAF-UHFFFAOYSA-N,-3.419,214.25921,-28.28186,403.28567,5.15367,-796.38377,-0.17609,-0.11635,-796.41284,-0.18461,-0.12641,1121.950063689,-796.40125,-0.17502,-0.11026
5095,5238,n1c(N)c(N)nc(c12)cc3c(c2N)ccc(c3)N,AWOFFYHXAGIFGI-UHFFFAOYSA-N,-3.69,223.02398,-12.5471,416.76726,5.26431,-967.52247,-0.21117,-0.14041,-967.53108,-0.20919,-0.14129,1247.872092348,-1324.46547,-0.23293,-0.16988
5096,5239,n1cc(O)nc(c12)cc3c(c2O)c(O)ccc3O,AWTQMLRLGRNMEF-UHFFFAOYSA-N,-2.985,222.36928,-12.64494,414.86413,5.24869,-967.50764,-0.21102,-0.13934,-967.51646,-0.2101,-0.14037,1254.168314903,-792.15557,-0.15043,-0.08701
5097,5240,n1cc(O)nc(c12)cc3c(c2)c(O)ccc3O,AXZHVFOIBJXEJT-UHFFFAOYSA-N,-3.263,280.39584,-31.85427,500.45818,5.95115,-1817.73008,-0.24122,-0.16749,-1817.76105,-0.23527,-0.15734,2164.273807539,-3687.97082,-0.27608,-0.21148
5098,5241,n1ccnc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,AYSHQKLYLVDWQF-UHFFFAOYSA-N,-3.3,236.21485,-40.45861,439.50841,5.45094,-792.12619,-0.13132,-0.08723,-792.16575,-0.14599,-0.10306,1227.129920179,-792.15447,-0.15302,-0.08473
5099,5242,n1c(N)c(N)nc(c12)cc3c(c2N)c(N)ccc3,BCLAHEAYBMCSAS-UHFFFAOYSA-N,-3.702,243.8937,-42.36209,449.20339,5.53051,-847.42828,-0.14561,-0.0858,-847.47117,-0.16099,-0.10312,1362.997480399,-871.57787,-0.17593,-0.10661
5100,5243,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,BCTNTVIIPXTWGC-UHFFFAOYSA-N,-0.767,217.30364,-12.66869,408.27665,5.19463,-868.37045,-0.20864,-0.13572,-868.3795,-0.20822,-0.1386,1122.489107918,-871.56903,-0.17303,-0.11215
5101,5244,n1c(N)c(N)nc(c12)cc3c(c2)c(N)cc(c3)N,BCTZDWBWORBQTM-UHFFFAOYSA-N,-3.693,211.74533,-12.65266,400.28252,5.12903,-769.21184,-0.20832,-0.13091,-769.22073,-0.20968,-0.13495,990.179197102,-1324.47732,-0.23152,-0.16296
5102,5245,n1c(O)c(O)nc(c12)cc3c(c2O)ccc(c3)O,BCVZRZPGJVXLAU-UHFFFAOYSA-N,-3.031,211.83736,-12.99281,399.96158,5.12639,-769.21476,-0.20671,-0.13083,-769.22424,-0.20868,-0.13524,994.324431306,-759.31753,-0.21151,-0.13328
5103,5246,n1cc(O)nc(c12)cc3c(c2O)cc(O)cc3O,BDZRERFFSBQJMD-UHFFFAOYSA-N,-2.989,219.86692,-29.09491,412.2742,5.22744,-871.55499,-0.16807,-0.11745,-871.58499,-0.17649,-0.1224,1247.265386445,-1512.86415,-0.22944,-0.158
5104,5247,n1ccnc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,BEMNBIKRHKJKDK-UHFFFAOYSA-N,-3.066,398.86715,-45.88569,685.19056,7.4672,-3687.9396,-0.28064,-0.20809,-3687.98566,-0.25999,-0.18702,5075.630561575,-1324.48334,-0.22871,-0.15419
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5107,5250,n1cc(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,BHEZXCGLTMKPIL-UHFFFAOYSA-N,-3.117,289.16227,-52.56774,513.24986,6.05612,-1324.45831,-0.23171,-0.16701,-1324.50669,-0.23635,-0.16263,2269.443084673,-796.39816,-0.17561,-0.11581
5108,5251,n1c(O)c(O)nc(c12)c(O)c3c(c2O)c(O)ccc3O,BIPHMNANQOJTON-UHFFFAOYSA-N,-2.936,246.28566,-33.1754,447.60182,5.51736,-902.70837,-0.13556,-0.10013,-902.74084,-0.1457,-0.11291,1542.393324792,-967.53907,-0.21051,-0.13963
5109,5252,n1cc(N)nc(c12)cc3c(c2)cccc3N,BITTYZZKWVSMDA-UHFFFAOYSA-N,-2.771,342.13053,-74.05548,604.55517,6.80545,-1701.21475,-0.2305,-0.16078,-1701.28273,-0.23534,-0.16417,3173.882991546,-967.52379,-0.2102,-0.1386
5110,5253,n1ccnc(c12)cc3c(c2O)cc(O)cc3O,BJUIWHSUNVQZFH-UHFFFAOYSA-N,-3.181,224.70634,-11.83536,421.18603,5.30058,-967.52972,-0.21584,-0.14005,-967.53729,-0.21324,-0.14037,1231.583316987,-1817.75194,-0.24045,-0.16667
5111,5254,n1cc(F)nc(c12)c(F)c3c(c2)c(F)ccc3F,BKLFWDLIORCEQF-UHFFFAOYSA-N,-4.193,337.96772,-36.46646,590.67481,6.69153,-3064.51658,-0.26596,-0.19494,-3064.55392,-0.25241,-0.17683,4233.643708003,-792.14419,-0.1315,-0.08698
5112,5255,n1ccnc(c12)cc3c(c2F)c(F)cc(F)c3F,BKQXGXQEPIUTGE-UHFFFAOYSA-N,-4.16,220.04375,-33.89,411.95832,5.22485,-871.54946,-0.1713,-0.112,-871.58394,-0.18053,-0.12279,1241.428137529,-847.447,-0.14542,-0.08551
5113,5256,n1ccnc(c12)cc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O,BKSZLMQVHTZFSI-UHFFFAOYSA-N,-1.576,222.04502,-27.77091,413.08531,5.2341,-946.69761,-0.16549,-0.11781,-946.72693,-0.17294,-0.12586,1397.468566625,-868.38529,-0.2081,-0.13506
5114,5257,n1c(N)c(N)nc(c12)cc3c(c2)c(N)ccc3N,BKZDEIOEODNJQM-UHFFFAOYSA-N,-3.514,275.91263,-43.71365,501.70415,5.96137,-1136.08424,-0.22646,-0.15226,-1136.12163,-0.22846,-0.15638,1738.117583691,-769.22433,-0.20784,-0.13047
5115,5258,n1cc(N)nc(c12)cc3c(c2N)cc(N)c(N)c3N,BMOOQTWNCYQJPS-UHFFFAOYSA-N,-4.015,222.6767,-12.25259,415.58153,5.25458,-967.5188,-0.20992,-0.14005,-967.52735,-0.20876,-0.14165,1258.025920885,-769.2272,-0.20614,-0.13029
5116,5259,n1cc(F)nc(c12)c(F)c3c(c2)cccc3F,BNOGFOAVKZORTC-UHFFFAOYSA-N,-3.688,250.6025,-40.63833,457.87538,5.60168,-902.72231,-0.14448,-0.08979,-902.76326,-0.15683,-0.10496,1510.664531081,-871.57104,-0.16755,-0.11656
5117,5260,n1ccnc(c12)cc3c(c2)c(F)c(F)cc3,BOKCGESDZVKQCO-UHFFFAOYSA-N,-3.915,235.2426,-34.68301,434.83284,5.41257,-792.12529,-0.14643,-0.09194,-792.16074,-0.15987,-0.10852,1237.939853962,-3687.97907,-0.27974,-0.2065
5118,5261,n1ccnc(c12)cc3c(c2F)cc(F)cc3,BOKLTHUVGHSEAR-UHFFFAOYSA-N,-3.831,363.79514,-34.51425,650.85934,7.18546,-3064.5609,-0.27059,-0.19184,-3064.59363,-0.24705,-0.17189,3818.948421838,-792.13042,-0.1537,-0.10071
5119,5262,n1cc(O)nc(c12)c(O)c3c(c2O)cc(O)cc3,BOONKJCIAKOPTA-UHFFFAOYSA-N,-3.094,214.6697,-26.3694,404.92783,5.16715,-796.39598,-0.17798,-0.11479,-796.42193,-0.18684,-0.12331,1121.084776724,-847.44461,-0.14254,-0.08707
5120,5263,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,BPFGPUHVFPBCOF-UHFFFAOYSA-N,-0.708,225.98363,-11.32982,424.62606,5.32881,-967.53834,-0.2191,-0.13902,-967.54492,-0.21416,-0.13854,1213.886036667,-1324.4802,-0.23165,-0.1664
5121,5264,n1ccnc(c12)cc3c(c2N)c(N)cc(N)c3N,BPGJNTWLRDCCPA-UHFFFAOYSA-N,-3.757,266.79555,-47.56346,479.83794,5.78192,-1013.33057,-0.12355,-0.08098,-1013.37867,-0.1397,-0.09382,1809.199271347,-902.72739,-0.13525,-0.09993
5122,5265,n1cc(N)nc(c12)cc3c(c2N)c(N)c(N)c(c3)N,BPNZZAJFZXBRDM-UHFFFAOYSA-N,-3.998,317.9622,-38.69304,559.53209,6.43595,-2441.12556,-0.25463,-0.18183,-2441.16459,-0.24472,-0.16536,3084.208437647,-1701.2445,-0.22974,-0.16004
5123,5266,n1ccnc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,BQRXEXMWQYYNEN-UHFFFAOYSA-N,-3.304,218.41953,-32.16239,408.75792,5.19858,-871.54879,-0.16741,-0.11824,-871.58164,-0.17651,-0.12503,1254.735804561,-967.54587,-0.21514,-0.13927
5124,5267,n1ccnc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,BRPOLCDBUMFLDY-UHFFFAOYSA-N,-4.272,242.40362,-37.87358,444.61586,5.49286,-847.42026,-0.13462,-0.09172,-847.46021,-0.14827,-0.10798,1375.965192137,-3064.54973,-0.26457,-0.19362
5125,5268,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,BRRDXMKTGOUCCM-UHFFFAOYSA-N,-2.464,262.2194,-40.84633,474.51211,5.73821,-1136.06128,-0.22606,-0.16151,-1136.09955,-0.22963,-0.15939,1882.566372254,-871.56573,-0.17085,-0.11139
5126,5269,n1cc(F)nc(c12)c(F)c3c(c2)c(F)cc(F)c3,BSXZWSGOIXINFN-UHFFFAOYSA-N,-4.287,290.70607,-53.66625,517.9493,6.09469,-1324.44841,-0.22409,-0.1477,-1324.49798,-0.22979,-0.1517,2285.753827289,-946.71493,-0.16486,-0.1171
5127,5270,n1ccnc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,BWTRMKFEIZNKLW-UHFFFAOYSA-N,-1.019,250.8362,-39.73199,457.59381,5.59937,-902.72622,-0.13425,-0.08823,-902.76745,-0.14915,-0.10358,1516.45893424,-1136.10502,-0.22639,-0.15164
5128,5271,n1cc(O)nc(c12)c(O)c3c(c2)c(O)c(O)cc3,BWVDAAKCIFVEMM-UHFFFAOYSA-N,-3.056,296.50636,-52.97788,530.11694,6.19455,-1324.46427,-0.22794,-0.15586,-1324.51104,-0.23323,-0.16098,2188.091163228,-967.53508,-0.20925,-0.13922
5129,5272,n1ccnc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,BXEZAXCYUBRDDR-UHFFFAOYSA-N,-2.857,251.54391,-39.88254,458.02718,5.60292,-902.73864,-0.13119,-0.0829,-902.77962,-0.14723,-0.09605,1516.251640237,-902.74273,-0.144,-0.08931
5130,5273,n1cc(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)cc(c3)C(=O)O,BYQFHAINYJAJEH-UHFFFAOYSA-N,-2.932,427.52269,-42.68134,748.80722,7.98929,-4311.34183,-0.28454,-0.21574,-4311.38458,-0.26609,-0.19415,6272.93389673,-792.14336,-0.14625,-0.09172
5131,5274,n1cc(F)nc(c12)c(F)c3c(c2F)c(F)ccc3,CAQORSUGBXSSIT-UHFFFAOYSA-N,-4.159,208.5789,-19.81837,393.95427,5.07709,-721.22457,-0.18023,-0.11926,-721.24414,-0.18831,-0.1283,1009.081276159,-3064.59796,-0.26919,-0.19017
5132,5275,n1cc(N)nc(c12)cc3c(c2N)c(N)c(N)c(N)c3N,CAWGPUAMYOGSPX-UHFFFAOYSA-N,-4.032,221.02699,-36.96683,415.31302,5.25238,-871.54678,-0.1787,-0.10693,-871.58374,-0.1863,-0.12077,1224.435472979,-796.41217,-0.17761,-0.11414
5133,5276,n1cc(N)nc(c12)c(N)c3c(c2)cc(N)cc3N,CCRGNQKFRQDKOO-UHFFFAOYSA-N,-3.758,270.01608,-44.09012,490.73131,5.87132,-1136.06485,-0.22092,-0.14851,-1136.10431,-0.2248,-0.15474,1843.512156366,-967.55463,-0.21863,-0.13823
5134,5277,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,CCRNTRUYMNELBX-UHFFFAOYSA-N,-0.827,235.49214,-11.44084,435.67414,5.41948,-1165.8113,-0.2206,-0.14715,-1165.81818,-0.21506,-0.1439,1511.378403029,-1013.35244,-0.12355,-0.08062
5135,5278,n1cc(O)nc(c12)cc3c(c2O)cccc3O,CGOJHBUEQSYSTH-UHFFFAOYSA-N,-3.378,236.85675,-11.68792,440.32683,5.45766,-1165.82479,-0.22282,-0.14563,-1165.83189,-0.21565,-0.14217,1497.433614,-2441.15235,-0.25356,-0.18088
5136,5279,n1c(F)c(F)nc(c12)cc3c(c2)c(F)cc(F)c3,CHBXYLXQCQJCNT-UHFFFAOYSA-N,-4.317,390.8177,-39.29488,636.75524,7.06971,-3687.93555,-0.27201,-0.20251,-3687.97501,-0.25358,-0.18541,5191.60126018,-871.56575,-0.16698,-0.11747
5137,5280,n1c(N)c(N)nc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,CHVKKFWSARYOOV-UHFFFAOYSA-N,-3.926,216.98003,-25.23455,406.07491,5.17656,-871.54659,-0.16816,-0.12446,-871.57297,-0.17556,-0.1273,1265.679494453,-847.43962,-0.1344,-0.09137
5138,5281,n1ccnc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,CKNMLJVQGLVYDK-UHFFFAOYSA-N,-1.208,231.1156,-11.31122,433.09942,5.39835,-1066.68173,-0.21756,-0.14342,-1066.68848,-0.21308,-0.14227,1368.8416465,-1136.08108,-0.22581,-0.16085
5139,5282,n1cc(O)nc(c12)c(O)c3c(c2)c(O)ccc3O,COZSBGFKYOTEDW-UHFFFAOYSA-N,-2.981,210.40057,-12.08394,395.64467,5.09096,-769.20799,-0.20225,-0.13113,-769.21678,-0.20586,-0.13681,1014.507991784,-1324.47047,-0.22355,-0.1472
5140,5283,n1cc(N)nc(c12)c(N)c3c(c2)c(N)cc(N)c3N,CQZPJVUWWUIPSL-UHFFFAOYSA-N,-3.998,231.32945,-10.83671,431.62313,5.38623,-1066.68277,-0.21992,-0.14353,-1066.68868,-0.21417,-0.1412,1349.88348385,-902.74624,-0.134,-0.08782
5141,5284,n1ccnc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,CSJUCGPIXUDRJJ-UHFFFAOYSA-N,-2.824,362.20386,-39.98154,651.08898,7.18734,-3064.55294,-0.2691,-0.19554,-3064.59176,-0.25187,-0.17609,3933.098678475,-1324.48772,-0.22831,-0.15531
5142,5285,n1ccnc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,CTKNZYXOCJZRRU-UHFFFAOYSA-N,-2.927,245.15354,-32.5292,447.90288,5.51984,-947.69352,-0.22541,-0.15825,-947.72192,-0.22603,-0.15492,1427.934016803,-902.75755,-0.13115,-0.08255
5143,5286,n1cc(N)nc(c12)c(N)c3c(c2N)cc(N)c(N)c3N,CVRHIRRFEBLWPF-UHFFFAOYSA-N,-4.054,230.85942,-12.09572,429.57282,5.3694,-1066.67378,-0.21747,-0.14374,-1066.68172,-0.21355,-0.14216,1366.171269315,-4311.38929,-0.28271,-0.2136
5144,5287,n1cc(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,CWMOHGVANYCLDG-UHFFFAOYSA-N,-3.145,230.87155,-11.85153,431.68542,5.38674,-1066.6822,-0.21885,-0.14271,-1066.68958,-0.21329,-0.14126,1361.955937676,-721.24021,-0.17981,-0.11875
5145,5288,n1c(N)c(N)nc(c12)c(N)c3c(c2N)c(N)c(N)cc3,CYYVQNKLIDUIRI-UHFFFAOYSA-N,-4.043,485.50065,-48.07023,732.2276,7.85323,-5558.09384,-0.28746,-0.23373,-5558.14055,-0.27399,-0.21854,9470.98476787,-871.56288,-0.17833,-0.10641
5146,5289,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,CZBNRXXWLZJFEG-UHFFFAOYSA-N,-0.702,399.6768,-43.07575,675.77239,7.38991,-3687.94708,-0.27389,-0.21346,-3687.98998,-0.25567,-0.19221,5095.14791594,-1136.08592,-0.22028,-0.14789
5147,5290,n1ccnc(c12)cc3c(c2O)cccc3O,CZWJWTXKSUFABS-UHFFFAOYSA-N,-3.179,217.25408,-26.83853,406.35233,5.17884,-871.54049,-0.16625,-0.12106,-871.56848,-0.17369,-0.12802,1262.537337665,-1165.82864,-0.21973,-0.14627
5148,5291,n1cc(O)nc(c12)cc3c(c2)c(O)c(O)c(c3)O,DBJFHRKCQDJXCA-UHFFFAOYSA-N,-3.018,223.43106,-23.87003,415.31011,5.25235,-736.81359,-0.15528,-0.10661,-736.83657,-0.16227,-0.11948,1128.322151346,-1165.84181,-0.22216,-0.1448
5149,5292,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)cccc3C(=O)O,DCDJRNSHBCSWOM-UHFFFAOYSA-N,-2.953,297.28819,-51.05721,529.07577,6.186,-1324.46445,-0.23282,-0.17099,-1324.51041,-0.23262,-0.16902,2195.324510509,-3687.97688,-0.27054,-0.20099
5150,5293,n1cc(F)nc(c12)cc3c(c2F)c(F)c(F)c(F)c3F,DCHWQIVSAZGERU-UHFFFAOYSA-N,-4.964,251.83273,-43.95986,459.84062,5.61781,-902.73118,-0.12533,-0.0811,-902.77633,-0.14159,-0.09721,1504.969850672,-871.56167,-0.16761,-0.12365
5151,5294,n1c(F)c(F)nc(c12)cc3c(c2F)c(F)c(F)c(F)c3,DDICMKSXGVTSNW-UHFFFAOYSA-N,-5.066,331.35553,-41.06087,574.98972,6.56281,-2441.12972,-0.25604,-0.17852,-2441.17014,-0.23967,-0.16523,2918.741074887,-1066.70012,-0.21685,-0.14243
5152,5295,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,DDLRWVUGYACQQK-UHFFFAOYSA-N,-0.691,236.11285,-11.50596,438.61767,5.44363,-1165.82715,-0.21974,-0.14698,-1165.83392,-0.21352,-0.14381,1505.271049895,-769.22103,-0.20174,-0.13057
5153,5296,n1ccnc(c12)c(O)c3c(c2O)c(O)cc(c3)O,DEGBTGIFZMTNMQ-UHFFFAOYSA-N,-2.973,221.01648,-37.00529,415.21111,5.25154,-871.54678,-0.17877,-0.1073,-871.58349,-0.18643,-0.1209,1224.960315278,-1066.70102,-0.2193,-0.14264
5154,5297,n1c(F)c(F)nc(c12)c(F)c3c(c2F)cc(F)cc3,DFXVJDJXSBLIIQ-UHFFFAOYSA-N,-4.531,296.57566,-55.18418,532.55941,6.21459,-1324.45933,-0.22915,-0.15535,-1324.50913,-0.23123,-0.15935,2188.887241384,-3064.5883,-0.26758,-0.19396
5155,5298,n1ccnc(c12)c(F)c3c(c2F)cccc3,DJIOKGYZIFSNFA-UHFFFAOYSA-N,-3.547,427.05226,-40.33111,731.31996,7.84578,-4311.3277,-0.28082,-0.20579,-4311.36624,-0.26225,-0.18816,6295.70311586,-947.71068,-0.2257,-0.15766
5156,5299,n1c(F)c(F)nc(c12)cc3c(c2)c(F)c(F)cc3F,DJRLXOOUWXHEBQ-UHFFFAOYSA-N,-4.638,214.77811,-25.4273,405.5697,5.17242,-796.40562,-0.18086,-0.11011,-796.43022,-0.18985,-0.11692,1120.682355913,-1066.69038,-0.21671,-0.14292
5157,5300,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,DKNMLSUZJHIYNZ-UHFFFAOYSA-N,-0.858,215.37326,-27.40462,407.18863,5.1857,-796.39712,-0.17952,-0.1156,-796.42345,-0.18714,-0.12287,1109.150287216,-1066.69987,-0.21821,-0.14177
5158,5301,n1ccnc(c12)cc3c(c2C(=O)O)cc(cc3)C(=O)O,DKZGIHIJKCSVDU-UHFFFAOYSA-N,-3.12,220.4188,-33.2229,414.28659,5.24395,-871.55603,-0.17857,-0.11081,-871.58885,-0.18694,-0.11987,1229.575753541,-5558.15036,-0.28578,-0.23167
5159,5302,n1cc(F)nc(c12)c(F)c3c(c2F)cc(F)c(F)c3,DLVLEMDBFFDUOB-UHFFFAOYSA-N,-4.615,355.0486,-80.52019,621.27353,6.94265,-1889.59305,-0.23774,-0.17888,-1889.66756,-0.24329,-0.17817,3836.784619081,-3687.98727,-0.27249,-0.21151
5160,5303,n1c(F)c(F)nc(c12)cc3c(c2F)c(F)cc(F)c3,DMFUDWAOCBXRAB-UHFFFAOYSA-N,-4.604,228.47783,-40.45442,425.4211,5.33533,-1021.87411,-0.1604,-0.10909,-1021.91639,-0.17075,-0.11575,1514.504143202,-871.55586,-0.16573,-0.12041
5161,5304,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,DNWAMVLNDHUDAS-UHFFFAOYSA-N,-0.631,227.25364,-27.98628,424.79711,5.33021,-736.83893,-0.15877,-0.09108,-736.86754,-0.17241,-0.1028,1116.458632929,-736.82867,-0.1549,-0.10634
5162,5305,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,DNXJAIOKDQPJJM-UHFFFAOYSA-N,-0.752,368.06845,-43.99145,631.95389,7.0303,-3064.52757,-0.26176,-0.19146,-3064.5718,-0.25339,-0.17768,4010.79965999,-1324.48823,-0.23309,-0.17012
5163,5306,n1ccnc(c12)cc3c(c2O)c(O)c(O)cc3O,DOIZVHKPMHINLO-UHFFFAOYSA-N,-2.912,213.60215,-12.61251,405.35119,5.17062,-769.22726,-0.21201,-0.13104,-769.2359,-0.21133,-0.13439,972.719960717,-902.75074,-0.12541,-0.08074
5164,5307,n1ccnc(c12)cc3c(c2N)c(N)c(N)cc3,DOPBLSIRKWKQCA-UHFFFAOYSA-N,-3.438,223.17468,-33.356,416.82696,5.2648,-946.71203,-0.16673,-0.1189,-946.74684,-0.17469,-0.12193,1387.373111813,-2441.1579,-0.25507,-0.17741
5165,5308,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)cc(cc3)C(=O)O,DPZVBJKQZGZPJK-UHFFFAOYSA-N,-3.086,318.1291,-60.91427,559.91946,6.43913,-1512.84672,-0.23455,-0.18195,-1512.90185,-0.24062,-0.17456,2625.022206332,-1165.84591,-0.21897,-0.14595
5166,5309,n1c(N)c(N)nc(c12)cc3c(c2N)c(N)c(N)cc3N,DQSCNRSQXNTWBH-UHFFFAOYSA-N,-4.095,392.49133,-37.71597,664.56894,7.29797,-3687.9356,-0.27357,-0.20851,-3687.97173,-0.26005,-0.18934,5177.885665666,-871.56282,-0.17837,-0.10685
5167,5310,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)cc(cc3)S(=O)(=O)O,DRGGOOSVPKOVDR-UHFFFAOYSA-N,-1.102,221.59215,-24.9895,413.52751,5.23772,-946.70465,-0.16691,-0.12161,-946.73092,-0.17337,-0.12526,1400.84502574,-1324.48332,-0.2285,-0.15476
5168,5311,n1c(F)c(F)nc(c12)cc3c(c2F)c(F)c(F)cc3F,DTVARQHJNXXHOP-UHFFFAOYSA-N,-4.97,260.33879,-45.54287,472.53557,5.72199,-958.03412,-0.1395,-0.08169,-958.08039,-0.15391,-0.09654,1644.429889842,-4311.37407,-0.27931,-0.20396
5169,5312,n1cc(O)nc(c12)cc3c(c2)cc(O)c(O)c3O,DVLMTSOQRSWGIG-UHFFFAOYSA-N,-2.973,207.05997,-16.06476,390.85715,5.05167,-721.22981,-0.18143,-0.12606,-721.24433,-0.18738,-0.12998,1015.634975724,-796.42147,-0.18051,-0.10934
5170,5313,n1cc(C(=O)O)nc(c12)cc3c(c2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,DVQJNVNRZXYFJG-UHFFFAOYSA-N,-3.134,231.404,-39.90036,428.30974,5.35904,-1097.03498,-0.15586,-0.1173,-1097.07802,-0.16501,-0.1163,1675.481393492,-796.41313,-0.17906,-0.1149
5171,5314,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,DWDGSLSDZGTHCP-UHFFFAOYSA-N,-0.571,339.27458,-70.21706,623.61077,6.96183,-1701.22409,-0.23813,-0.17523,-1701.28945,-0.24218,-0.17465,3183.932942941,-871.57177,-0.17816,-0.11022
5172,5315,n1c(O)c(O)nc(c12)cc3c(c2O)cccc3,DWQROCBHFMXLKX-UHFFFAOYSA-N,-3.02,236.71985,-37.83823,439.51861,5.45103,-792.13048,-0.14933,-0.08606,-792.16937,-0.16564,-0.10325,1224.884926845,-1889.62346,-0.23719,-0.1781
5173,5316,n1cc(O)nc(c12)cc3c(c2O)cc(O)cc3,DYHHTMUFNLYUDJ-UHFFFAOYSA-N,-3.251,431.75914,-42.39546,727.05795,7.8108,-4311.33618,-0.28636,-0.21937,-4311.37835,-0.26851,-0.19739,6348.399438783,-1021.89356,-0.15991,-0.10809
5174,5317,n1cc(O)nc(c12)cc3c(c2O)cc(O)c(c3)O,DYHSVJMASGZYIV-UHFFFAOYSA-N,-3.148,399.49005,-41.42525,677.46339,7.40379,-3687.93328,-0.27085,-0.20532,-3687.97416,-0.25815,-0.18678,5130.685758521,-736.85488,-0.15877,-0.09085
5175,5318,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,DZOSNYZDTWBEPD-UHFFFAOYSA-N,-2.334,241.62254,-24.02323,444.97082,5.49577,-1194.32031,-0.22046,-0.13774,-1194.34286,-0.22085,-0.13973,1392.636600367,-3064.56275,-0.26178,-0.1903
5176,5319,n1c(O)c(O)nc(c12)cc3c(c2O)c(O)c(O)cc3O,FACMJCKEHXCVLI-UHFFFAOYSA-N,-3.09,285.55565,-49.21791,542.6547,6.29744,-1324.4617,-0.2401,-0.18104,-1324.50819,-0.24082,-0.17212,2295.077861643,-769.24026,-0.21168,-0.13057
5177,5320,n1c(N)c(N)nc(c12)cc3c(c2N)cccc3,FAUGHELKSOGQNL-UHFFFAOYSA-N,-3.369,462.44486,-45.92574,717.86644,7.73537,-4934.72515,-0.29266,-0.22982,-4934.77247,-0.27517,-0.20997,7876.319290237,-946.73159,-0.16609,-0.11784
5178,5321,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,FAUYKKOZQUCETK-UHFFFAOYSA-N,-0.982,394.0057,-38.74185,614.06564,6.8835,-3687.9135,-0.27452,-0.21008,-3687.95358,-0.25823,-0.19515,5436.531087461,-1512.87583,-0.23534,-0.18082
5179,5322,n1cc(F)nc(c12)cc3c(c2)ccc(F)c3,FBGUNNXDIXXUFS-UHFFFAOYSA-N,-3.68,314.47058,-59.32962,575.65568,6.56828,-1512.83999,-0.23503,-0.16963,-1512.89441,-0.23898,-0.17093,2704.488153802,-3687.97605,-0.27307,-0.2069
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5181,5324,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,FFXCUMKHJZHLSL-UHFFFAOYSA-N,-2.823,212.06535,-11.72702,400.93148,5.13435,-769.22191,-0.20775,-0.13148,-769.22986,-0.20877,-0.13637,995.596231039,-958.05539,-0.13914,-0.08118
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5183,5326,n1ccnc(c12)c(O)c3c(c2O)c(O)c(O)c(c3)O,FGXMREDNATUVFF-UHFFFAOYSA-N,-2.711,396.01263,-45.18708,698.59307,7.5772,-3687.93283,-0.2763,-0.20634,-3687.97872,-0.25955,-0.18478,5084.762822622,-1097.0536,-0.15536,-0.1161
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5203,5346,n1ccnc(c12)cc3c(c2)cc(F)cc3,GCKIWHPYCYCFQM-UHFFFAOYSA-N,-3.793,372.52722,-50.40521,632.43557,7.03426,-3064.5327,-0.26384,-0.18801,-3064.58396,-0.2523,-0.17355,3922.007207171,-902.7597,-0.14214,-0.07887
5204,5347,n1ccnc(c12)cc3c(c2)c(F)ccc3F,GDWIMLURYXLQBB-UHFFFAOYSA-N,-3.656,244.25003,-40.56781,450.53722,5.54146,-847.43879,-0.14338,-0.08335,-847.48127,-0.15902,-0.09867,1362.463993908,-868.37327,-0.21335,-0.13378
5205,5348,n1ccnc(c12)cc3c(c2F)ccc(F)c3F,GEEUEWLYRIRQJV-UHFFFAOYSA-N,-3.832,216.26105,-36.95476,408.81261,5.19903,-796.38634,-0.18067,-0.11126,-796.4229,-0.18885,-0.1238,1097.989333431,-1066.68295,-0.21781,-0.14192
5206,5349,n1c(N)c(N)nc(c12)cc3c(c2N)cc(N)c(N)c3N,GGDIQIVXQGQCMD-UHFFFAOYSA-N,-4.048,214.13702,-20.56258,402.66992,5.14862,-796.39884,-0.17144,-0.11947,-796.41921,-0.17963,-0.12353,1132.9947988,-4311.38448,-0.28781,-0.22041
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5211,5354,n1ccnc(c12)cc3c(c2)c(N)ccc3N,GICZZBBZQHIZNK-UHFFFAOYSA-N,-2.553,204.52314,-19.90634,389.3051,5.03894,-646.06331,-0.19049,-0.11838,-646.08156,-0.19585,-0.12989,882.002467565,-736.84039,-0.1544,-0.09808
5212,5355,n1ccnc(c12)cc3c(c2)c(O)cc(c3)O,GIHBAYBIJVWZHK-UHFFFAOYSA-N,-3.159,236.36997,-39.37721,439.14193,5.44794,-792.12317,-0.15722,-0.09056,-792.16236,-0.16958,-0.10836,1220.991468582,-1165.83031,-0.21411,-0.14722
5213,5356,n1ccnc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,GIIZQGZTQKTOIZ-UHFFFAOYSA-N,-2.778,219.32593,-12.11936,413.51822,5.23765,-868.38086,-0.21419,-0.13634,-868.38869,-0.21215,-0.13769,1093.762141621,-847.44064,-0.13553,-0.09103
5214,5357,n1cc(N)nc(c12)c(N)c3c(c2)cccc3N,GKJRYHOXLIBTAE-UHFFFAOYSA-N,-3.439,243.04148,-38.17757,446.57739,5.50896,-847.42468,-0.1441,-0.09043,-847.46361,-0.15693,-0.10701,1369.36653915,-1512.88001,-0.23645,-0.17337
5215,5358,n1cc(F)nc(c12)c(F)c3c(c2F)c(F)c(F)cc3F,GKQHNRYBXCJMPL-UHFFFAOYSA-N,-4.804,212.38956,-11.90965,401.96144,5.1428,-769.22655,-0.20927,-0.13194,-769.23441,-0.20942,-0.13599,985.284018156,-792.14152,-0.14565,-0.09437
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5220,5363,n1c(N)c(N)nc(c12)cc3c(c2N)ccc(N)c3N,GNOAJUJJDXOPNA-UHFFFAOYSA-N,-4.031,229.66679,-22.30329,422.38608,5.31042,-792.11032,-0.13846,-0.10372,-792.13178,-0.14774,-0.11565,1273.912820498,-1324.48876,-0.23422,-0.17249
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5232,5375,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)cc(cc3)C(=O)O,HDGOUGQGZXDAOC-UHFFFAOYSA-N,-2.927,220.05698,-12.75298,415.0949,5.25059,-868.37525,-0.21698,-0.13468,-868.38391,-0.21401,-0.13568,1086.018854838,-1194.33655,-0.22058,-0.14684
5233,5376,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)c(cc3)C(=O)O,HDSYEFSIMZHNLO-UHFFFAOYSA-N,-3.023,209.75928,-25.72404,396.91835,5.10142,-721.21835,-0.1816,-0.11582,-721.24338,-0.18783,-0.12838,993.223010161,-792.12737,-0.13819,-0.10332
5234,5377,n1cc(O)nc(c12)c(O)c3c(c2O)c(O)c(O)c(c3)O,HERQVIAWKKHIFP-UHFFFAOYSA-N,-3.058,211.40018,-16.45494,397.05489,5.10254,-796.38886,-0.17186,-0.12796,-796.40521,-0.17815,-0.12913,1147.550879103,-1165.8416,-0.21448,-0.14589
5235,5378,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)cccc3,HGFKWJPDTPCHKX-UHFFFAOYSA-N,-3.155,424.28024,-43.65877,695.91876,7.55525,-4311.32894,-0.27959,-0.21195,-4311.37222,-0.26274,-0.19398,6379.358595202,-3064.5635,-0.2679,-0.1983
5236,5379,n1ccnc(c12)c(N)c3c(c2N)c(N)ccc3N,HJKCOZZOBOHBIX-UHFFFAOYSA-N,-3.589,232.19311,-28.46903,428.41923,5.35994,-792.1186,-0.14268,-0.0997,-792.14697,-0.15494,-0.11383,1259.759375416,-1324.49576,-0.23418,-0.17292
5237,5380,n1c(F)c(F)nc(c12)c(F)c3c(c2F)c(F)ccc3F,HJQLFKVGXSBWBV-UHFFFAOYSA-N,-4.676,315.44744,-32.20592,568.53636,6.50985,-2441.13319,-0.24174,-0.17214,-2441.16375,-0.24133,-0.16396,3066.534523721,-1021.86791,-0.15832,-0.11266
5238,5381,n1ccnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,HLFGOVUIBLXBTN-UHFFFAOYSA-N,-0.926,365.95615,-39.60917,623.39014,6.96002,-3064.54765,-0.26493,-0.19818,-3064.58682,-0.24568,-0.17944,3906.722782045,-2441.16567,-0.25218,-0.18159
5239,5382,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)cc(c3)C(=O)O,HOPKARGFTDLOMX-UHFFFAOYSA-N,-3.115,396.8598,-38.80078,684.97336,7.46542,-3687.96319,-0.2796,-0.20912,-3688.00157,-0.25809,-0.18589,4995.310297087,-868.38884,-0.21322,-0.13504
5240,5383,n1ccnc(c12)c(O)c3c(c2O)c(O)c(O)c(O)c3O,HOZHCZMQZUJJFF-UHFFFAOYSA-N,-2.979,226.73956,-12.08537,426.30882,5.34262,-967.53257,-0.22178,-0.13776,-967.54013,-0.21595,-0.13675,1205.374467768,-1889.62619,-0.23306,-0.16205
5241,5384,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ccc(c3)S(=O)(=O)O,HRCAGFUJYBZFLW-UHFFFAOYSA-N,-0.954,333.43742,-72.1586,638.2754,7.08218,-1701.2189,-0.2385,-0.17423,-1701.28581,-0.24353,-0.1735,3235.517059848,-1701.24781,-0.24077,-0.18882
5242,5385,n1cc(F)nc(c12)cc3c(c2)ccc(F)c3F,HSVISPZEDAIMEC-UHFFFAOYSA-N,-3.848,242.97838,-37.90933,445.42119,5.49947,-847.42232,-0.14415,-0.09279,-847.45994,-0.15673,-0.10854,1374.104521961,-681.52766,-0.1576,-0.10531
5243,5386,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,HTHSMZPVFVPMFO-UHFFFAOYSA-N,-2.355,249.85022,-33.99328,460.18661,5.62065,-947.68923,-0.21846,-0.1439,-947.71792,-0.22108,-0.15138,1393.701930322,-847.43901,-0.15528,-0.09071
5244,5387,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,HUDLIMCSERHCML-UHFFFAOYSA-N,-2.234,336.43764,-70.98366,612.61895,6.87162,-1701.22043,-0.23673,-0.17938,-1701.28466,-0.24158,-0.17557,3233.504955489,-721.25304,-0.18404,-0.11675
5245,5388,n1ccnc(c12)cc3c(c2N)cccc3N,HUDWRDZVUIIPRD-UHFFFAOYSA-N,-2.833,223.77829,-12.97812,418.71023,5.28026,-967.51732,-0.21271,-0.13938,-967.52662,-0.21048,-0.13969,1242.514228293,-868.38995,-0.21651,-0.13411
5246,5389,n1cc(N)nc(c12)cc3c(c2)c(N)c(N)c(N)c3N,HUTYXEMURVUDRD-UHFFFAOYSA-N,-4.028,316.12363,-61.43698,553.01613,6.38248,-1512.84657,-0.2357,-0.17786,-1512.9024,-0.24001,-0.17402,2677.842316152,-721.2319,-0.18121,-0.11545
5247,5390,n1cc(O)nc(c12)c(O)c3c(c2)cccc3,HVBHMGZFBMZEKJ-UHFFFAOYSA-N,-3.225,217.07514,-23.62091,407.88357,5.19141,-681.51633,-0.16224,-0.1057,-681.53928,-0.1712,-0.11928,996.317355715,-796.40447,-0.17131,-0.12716
5248,5391,n1cc(F)nc(c12)cc3c(c2)cc(F)c(F)c3,HVBNATMICZNUGF-UHFFFAOYSA-N,-4.173,315.506,-61.52744,567.94731,6.50501,-1512.84552,-0.23754,-0.17673,-1512.90079,-0.24159,-0.17381,2711.101350213,-4311.37645,-0.27816,-0.2102
5249,5392,n1ccnc(c12)cc3c(c2)c(O)c(O)cc3,HWTUBDJJSPJYFE-UHFFFAOYSA-N,-3.119,207.94475,-12.56899,393.23319,5.07117,-721.22929,-0.17351,-0.12444,-721.24116,-0.18127,-0.12837,1018.885073427,-792.1348,-0.14251,-0.09948
5250,5393,n1ccnc(c12)c(O)c3c(c2O)c(O)ccc3,HWZNZCDBJNNJJD-UHFFFAOYSA-N,-3.001,354.37743,-35.97998,604.06797,6.80145,-3064.53164,-0.27125,-0.20473,-3064.56677,-0.2532,-0.1849,4121.800755705,-2441.16229,-0.242,-0.17092
5251,5394,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,HYAJMMUGMYYLEP-UHFFFAOYSA-N,-0.7,227.14996,-34.4737,425.11429,5.33281,-736.82277,-0.15709,-0.09611,-736.85654,-0.16841,-0.11181,1100.895028089,-3064.58285,-0.26365,-0.1965
5252,5395,n1ccnc(c12)c(N)c3c(c2N)c(N)cc(c3)N,HZCDRXMANFRZKQ-UHFFFAOYSA-N,-3.731,312.68147,-59.40874,562.22259,6.45803,-1512.83195,-0.23321,-0.17627,-1512.88671,-0.23863,-0.17378,2736.78163372,-3688.00501,-0.27792,-0.20714
5253,5396,n1ccnc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,HZSFVMGWZBSMQF-UHFFFAOYSA-N,-1.216,217.28106,-12.63124,407.07776,5.18479,-868.3632,-0.20713,-0.13549,-868.37234,-0.20839,-0.13847,1124.455389257,-967.54962,-0.22125,-0.13697
5254,5397,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ccc(c3)S(=O)(=O)O,IAJZFKJQRVRAIO-UHFFFAOYSA-N,-0.96,273.38075,-24.92712,477.18589,5.76015,-1817.71896,-0.23626,-0.16217,-1817.74253,-0.23411,-0.15559,2268.300742732,-1701.2474,-0.23815,-0.17345
5255,5398,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,ICKUIOGOFZALNU-UHFFFAOYSA-N,-0.656,300.99705,-53.05998,545.20902,6.31841,-1324.46664,-0.22969,-0.15418,-1324.5136,-0.2309,-0.15872,2144.921471908,-847.44138,-0.14373,-0.09237
5256,5399,n1c(F)c(F)nc(c12)cc3c(c2)cc(F)c(F)c3,IDXVDMUBIUCUCT-UHFFFAOYSA-N,-4.358,213.13372,-22.39903,401.78924,5.14139,-796.40092,-0.17934,-0.1209,-796.42196,-0.1863,-0.12449,1127.191694062,-947.70741,-0.21796,-0.14345
5257,5400,n1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,IEBDGDLGWOQDFJ-UHFFFAOYSA-N,-2.253,216.24778,-36.63597,408.89299,5.19969,-796.38785,-0.183,-0.10952,-796.42433,-0.19086,-0.12253,1097.792771981,-1701.24904,-0.23632,-0.1786
5258,5401,n1cc(N)nc(c12)c(N)c3c(c2)c(N)c(N)cc3N,IEQBLPIPFDEDNF-UHFFFAOYSA-N,-3.978,354.50585,-38.96508,597.09265,6.7442,-3064.51948,-0.26475,-0.19749,-3064.55866,-0.25166,-0.18149,4097.865220559,-967.5343,-0.212,-0.13863
5259,5402,n1cc(C(=O)O)nc(c12)cc3c(c2)cccc3C(=O)O,IFJIOEAZEKNTTP-UHFFFAOYSA-N,-3.192,214.81619,-27.75637,404.15754,5.16083,-796.39384,-0.17774,-0.11401,-796.42183,-0.18635,-0.12363,1121.759228817,-1512.87347,-0.23566,-0.17697
5260,5403,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,IGEDDHCUFIVRTB-UHFFFAOYSA-N,-2.256,238.60732,-27.12593,436.33789,5.42492,-847.41194,-0.13375,-0.10007,-847.4396,-0.14416,-0.11335,1402.585090855,-681.52984,-0.16194,-0.10549
5261,5404,n1cc(F)nc(c12)c(F)c3c(c2)ccc(F)c3F,IGVNRJHTZRZSNC-UHFFFAOYSA-N,-4.235,321.6222,-64.76993,574.4531,6.55841,-1512.84069,-0.23196,-0.15628,-1512.90017,-0.23386,-0.16058,2615.507342615,-1512.87247,-0.23747,-0.17579
5262,5405,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,IHWUMBJGZJXARH-UHFFFAOYSA-N,-2.972,218.63732,-32.55289,409.54423,5.20503,-871.52899,-0.17327,-0.11547,-871.56203,-0.17866,-0.12698,1246.439424147,-721.24436,-0.17296,-0.12363
5263,5406,n1ccnc(c12)cc3c(c2N)cc(N)cc3,IHWUVFZAUKEVFP-UHFFFAOYSA-N,-2.861,241.92812,-35.15139,443.53984,5.48403,-847.4262,-0.13382,-0.09088,-847.4615,-0.14863,-0.10472,1384.177785061,-3064.56507,-0.27,-0.20337
5264,5407,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)cc3C(=O)O,IJSZDQJAFRTMOR-UHFFFAOYSA-N,-2.996,218.67581,-27.42369,410.70241,5.21454,-871.54555,-0.16695,-0.11731,-871.57392,-0.17661,-0.12403,1253.296446813,-736.83827,-0.157,-0.09588
5265,5408,n1ccnc(c12)c(O)c3c(c2O)cccc3,ILAWZZAWJBUBAM-UHFFFAOYSA-N,-3.252,229.6548,-11.70621,428.29607,5.35893,-1066.6796,-0.21565,-0.14326,-1066.68678,-0.21098,-0.1424,1374.605872623,-1512.85952,-0.23298,-0.17539
5266,5409,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O,ILOFQFVYFWLUEU-UHFFFAOYSA-N,-0.869,246.05802,-30.94663,447.0667,5.51297,-947.68938,-0.22357,-0.16236,-947.71557,-0.22236,-0.16166,1436.243669454,-868.37748,-0.20647,-0.13485
5267,5410,n1cc(N)nc(c12)cc3c(c2)ccc(N)c3N,IOJDPYFKACJSFF-UHFFFAOYSA-N,-3.244,211.20958,-28.63109,401.23797,5.13687,-721.231,-0.18859,-0.11445,-721.25749,-0.19582,-0.12457,975.587719859,-1817.74046,-0.23628,-0.16154
5268,5411,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,IONCUKIJFKIWCL-UHFFFAOYSA-N,-3.022,284.94143,-22.37916,512.86586,6.05297,-1817.73255,-0.23523,-0.16334,-1817.75204,-0.22144,-0.15721,2145.669667885,-1324.49001,-0.22902,-0.15345
5269,5412,n1ccnc(c12)c(F)c3c(c2F)cc(F)cc3,IOQRUNNXUUXGOS-UHFFFAOYSA-N,-3.897,306.40202,-30.24587,523.01327,6.13625,-2441.11951,-0.2423,-0.17471,-2441.14873,-0.23893,-0.1659,3212.187625808,-796.41604,-0.17904,-0.12019
5270,5413,n1ccnc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,IPGYLPLEGUDQRR-UHFFFAOYSA-N,-1.109,217.67184,-28.3263,409.06793,5.20113,-681.51181,-0.16438,-0.10572,-681.53902,-0.17171,-0.12166,987.212643381,-796.40372,-0.18273,-0.10902
5271,5414,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)cc(c3)C(=O)O,IRBKQFGKHAAYHG-UHFFFAOYSA-N,-3.151,209.64747,-27.00826,396.87664,5.10107,-721.214,-0.17788,-0.11566,-721.24157,-0.18344,-0.12934,998.474090053,-3064.5532,-0.26444,-0.19625
5272,5415,n1cc(O)nc(c12)cc3c(c2O)c(O)ccc3,IRLXBKHKPORORO-UHFFFAOYSA-N,-3.156,340.40218,-71.45305,607.46062,6.82929,-1701.21987,-0.23178,-0.16379,-1701.28518,-0.23773,-0.16896,3184.331003802,-796.40959,-0.17729,-0.11333
5273,5416,n1cc(O)nc(c12)cc3c(c2)c(O)cc(c3)O,ISUXKSBEBDRGEK-UHFFFAOYSA-N,-3.205,212.3906,-11.80286,402.22327,5.14495,-769.22665,-0.20942,-0.1318,-769.2344,-0.20952,-0.13598,984.77692995,-847.42934,-0.13346,-0.09989
5274,5417,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,IUGVAAVXHNYIKN-UHFFFAOYSA-N,-0.851,235.27946,-32.2948,433.99443,5.40569,-792.13955,-0.14074,-0.08923,-792.17224,-0.1567,-0.10064,1253.189237416,-1512.86847,-0.23126,-0.15554
5275,5418,n1cc(O)nc(c12)c(O)c3c(c2)c(O)ccc3,IUQSGHVHZHKWLP-UHFFFAOYSA-N,-3.364,236.3474,-39.78136,438.99912,5.44676,-792.12354,-0.15575,-0.09059,-792.16319,-0.16818,-0.10825,1220.452048323,-871.54434,-0.17268,-0.11486
5276,5419,n1ccnc(c12)c(N)c3c(c2N)c(N)c(N)cc3N,IUZQQKNEPBJMCL-UHFFFAOYSA-N,-4.201,424.63845,-44.05642,667.78473,7.32436,-4311.30734,-0.2734,-0.21273,-4311.34919,-0.26307,-0.19732,6584.413218222,-847.4441,-0.13369,-0.09059
5277,5420,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,IYJKDWPGXGLNRZ-UHFFFAOYSA-N,-2.933,317.89424,-60.08338,560.1247,6.44082,-1512.84516,-0.23429,-0.17369,-1512.90002,-0.23755,-0.17211,2659.239773553,-871.56056,-0.16643,-0.11664
5278,5421,n1ccnc(c12)cc3c(c2)c(O)c(O)c(O)c3O,JBFTZSGGBPCTTL-UHFFFAOYSA-N,-2.99,400.89991,-42.03299,694.19306,7.54109,-3687.95069,-0.27654,-0.19982,-3687.99201,-0.25657,-0.18236,4974.142210642,-1066.69815,-0.21503,-0.14229
5279,5422,n1cc(N)nc(c12)c(N)c3c(c2N)c(N)c(N)cc3,JBRFBFVDCPNCGX-UHFFFAOYSA-N,-4.145,223.39882,-33.38099,418.10362,5.27528,-946.72096,-0.16886,-0.11141,-946.75455,-0.17744,-0.1161,1377.23407611,-947.70732,-0.22368,-0.16166
5280,5423,n1ccnc(c12)c(O)c3c(c2O)cc(O)c(c3)O,JCGOXKSYCANYPB-UHFFFAOYSA-N,-3.113,229.4663,-12.21821,426.61338,5.34512,-1066.66918,-0.21537,-0.14436,-1066.6772,-0.21162,-0.14288,1373.618525444,-721.24701,-0.18826,-0.11394
5281,5424,n1c(F)c(F)nc(c12)cc3c(c2F)c(F)ccc3F,JCGPLKCSHRKZMI-UHFFFAOYSA-N,-4.474,226.09795,-46.19372,423.47337,5.31935,-946.70291,-0.16573,-0.1013,-946.75231,-0.17555,-0.11586,1355.95013276,-1817.75773,-0.23449,-0.1622
5282,5425,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)cccc3,JCQCKYBTWJHQRO-UHFFFAOYSA-N,-3.138,225.09914,-27.54575,419.73084,5.28863,-736.82707,-0.15529,-0.09452,-736.85402,-0.16794,-0.10726,1122.14770955,-2441.14803,-0.24232,-0.17381
5283,5426,n1cc(O)nc(c12)cc3c(c2)cc(O)cc3,JCRZPRYDJJHLGE-UHFFFAOYSA-N,-2.988,343.90416,-30.3702,572.35507,6.54119,-3064.51184,-0.24755,-0.18038,-3064.53957,-0.2446,-0.17205,4233.421938661,-681.52461,-0.16426,-0.10566
5284,5427,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)cccc3,JEGIIQGGTKFKOQ-UHFFFAOYSA-N,-1.381,220.66391,-13.5517,409.66672,5.20604,-967.50322,-0.20559,-0.13923,-967.51356,-0.20587,-0.1412,1274.487388026,-721.2289,-0.17757,-0.1153
5285,5428,n1ccnc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,JFLMSKQLRWCURQ-UHFFFAOYSA-N,-1.187,237.3451,-36.66311,440.98442,5.46306,-792.13928,-0.14834,-0.08461,-792.17728,-0.16423,-0.0997,1228.34330473,-1701.24845,-0.23123,-0.16312
5286,5429,n1ccnc(c12)cc3c(c2)c(N)cc(c3)N,JGAVGHTYINQFNK-UHFFFAOYSA-N,-2.817,368.74645,-47.13338,640.59588,7.10123,-3064.53119,-0.26918,-0.20189,-3064.57926,-0.25118,-0.1815,3953.829279829,-769.23935,-0.20913,-0.13127
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5310,5453,n1ccnc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)cc3C(=O)O,KDIOWRWTNFHLHI-UHFFFAOYSA-N,-2.938,365.27916,-40.94998,649.64204,7.17547,-3064.53987,-0.26321,-0.18915,-3064.58005,-0.24859,-0.17436,3911.728465653,-792.13887,-0.14291,-0.09391
5311,5454,n1ccnc(c12)cc3c(c2O)cc(O)c(O)c3O,KDVCGJPIUZGQMC-UHFFFAOYSA-N,-3.005,353.81796,-34.32377,604.57354,6.8056,-3064.53495,-0.26536,-0.19327,-3064.56903,-0.24727,-0.17771,4095.825542539,-3064.56125,-0.26567,-0.19466
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5315,5458,n1cc(N)nc(c12)c(N)c3c(c2)c(N)ccc3,KIYGIKBEJAWISQ-UHFFFAOYSA-N,-3.452,223.78466,-12.76352,418.10609,5.2753,-967.51792,-0.21269,-0.13963,-967.52697,-0.21024,-0.14002,1240.403619959,-721.24162,-0.18165,-0.11898
5316,5459,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,KJJFIRBHMSPYAZ-UHFFFAOYSA-N,-0.756,395.57241,-44.3668,655.6112,7.22445,-3687.93475,-0.27777,-0.20639,-3687.97947,-0.26117,-0.18826,5153.827305115,-3687.96036,-0.26597,-0.19305
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5320,5463,O=C(O)c(n1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)cccc3,KMVOXWDWYYKFKR-UHFFFAOYSA-N,-2.688,253.82298,-45.26009,467.03395,5.67684,-902.73123,-0.15302,-0.08365,-902.77687,-0.16619,-0.09975,1485.335810413,-967.54213,-0.21528,-0.13964
5321,5464,n1ccnc(c12)cc3c(c2F)cc(F)cc3F,KNDBQWBWZWIINZ-UHFFFAOYSA-N,-3.903,236.23057,-11.55354,440.50816,5.45915,-1165.83008,-0.2195,-0.1472,-1165.83698,-0.21366,-0.14452,1511.669372353,-3064.58803,-0.26964,-0.19918
5322,5465,n1ccnc(c12)cc3c(c2O)c(O)cc(O)c3O,KOAZTARLRHSQJE-UHFFFAOYSA-N,-2.911,291.23184,-33.15969,521.45091,6.12343,-1817.72928,-0.23773,-0.15954,-1817.7614,-0.22806,-0.15439,2076.654114591,-792.15313,-0.15271,-0.08798
5323,5466,n1cc(F)nc(c12)cc3c(c2)c(F)cc(F)c3F,KOKGZNNCVFWVBO-UHFFFAOYSA-N,-4.258,246.7947,-32.81098,452.40346,5.55677,-947.68983,-0.22401,-0.15958,-947.71778,-0.2226,-0.15772,1421.315113884,-3064.57507,-0.26287,-0.18776
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5337,5480,n1c(F)c(F)nc(c12)c(F)c3c(c2F)c(F)cc(F)c3,LDMSFHIDMXNYSC-UHFFFAOYSA-N,-4.929,220.47651,-36.2909,413.61234,5.23842,-871.55061,-0.17442,-0.11072,-871.5882,-0.18345,-0.12141,1238.171681011,-1701.24769,-0.23684,-0.17529
5338,5481,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)cccc3S(=O)(=O)O,LDXMMOUSVOQRBK-UHFFFAOYSA-N,-1.906,228.36344,-36.89594,427.44548,5.35195,-736.82271,-0.15491,-0.09441,-736.85963,-0.16796,-0.11183,1096.02058464,-4311.40462,-0.28583,-0.22386
5339,5482,n1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)cccc3,LEOBNKLWPTYIBY-UHFFFAOYSA-N,-3.107,246.92117,-11.47982,454.65311,5.57523,-1364.11155,-0.22407,-0.15364,-1364.11794,-0.21572,-0.14763,1813.444418762,-1021.89869,-0.16953,-0.10699
5340,5483,O=C(O)c(n1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,LERPMHUCTAVBGM-UHFFFAOYSA-N,-2.245,218.25789,-12.98463,409.62708,5.20571,-868.36324,-0.21194,-0.13422,-868.37248,-0.2115,-0.13644,1109.648637955,-1701.24118,-0.23018,-0.16127
5341,5484,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,LFUXEWXMKDGFCZ-UHFFFAOYSA-N,-0.538,433.3481,-42.00765,673.64851,7.37248,-4311.32212,-0.27495,-0.22011,-4311.36289,-0.26208,-0.20394,6569.216663358,-902.74085,-0.14333,-0.0912
5342,5485,n1c(O)c(O)nc(c12)cc3c(c2O)c(O)c(O)c(c3)O,LFVKPFWSPXKRIP-UHFFFAOYSA-N,-3.104,205.52908,-18.94338,391.94356,5.06059,-646.07864,-0.19773,-0.11681,-646.09399,-0.20366,-0.12585,873.088275272,-792.14249,-0.14541,-0.09203
5343,5486,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,LGKKAWDAXZSQGX-UHFFFAOYSA-N,-2.256,242.55069,-33.64018,444.18898,5.48936,-847.43888,-0.13699,-0.086,-847.47377,-0.1523,-0.09745,1388.07783231,-3064.57501,-0.25867,-0.20094
5344,5487,n1cc(N)nc(c12)c(N)c3c(c2)c(N)c(N)c(N)c3N,LGTKMJZEDITEQN-UHFFFAOYSA-N,-4.041,333.33893,-69.3813,624.06348,6.96555,-1701.21751,-0.23574,-0.17657,-1701.28093,-0.2409,-0.17479,3269.395031096,-902.74235,-0.12666,-0.08728
5345,5488,n1cc(N)nc(c12)cc3c(c2N)c(N)c(N)cc3,LHPIGRDPBYCMLK-UHFFFAOYSA-N,-3.741,219.87792,-32.67811,412.45964,5.22896,-871.55275,-0.17256,-0.11168,-871.58536,-0.18214,-0.12155,1241.067161935,-3064.58068,-0.26348,-0.18458
5346,5489,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccc3,LIIKTKWILAERRV-UHFFFAOYSA-N,-0.86,283.66364,-34.24837,506.99358,6.00478,-1817.72538,-0.23078,-0.15309,-1817.75925,-0.23347,-0.15045,2134.030524387,-946.72807,-0.17076,-0.10841
5347,5490,n1cc(N)nc(c12)c(N)c3c(c2N)c(N)cc(N)c3N,LKNZJQAMXTVVNG-UHFFFAOYSA-N,-4.078,252.50624,-42.26502,461.85021,5.6343,-902.73632,-0.14092,-0.08151,-902.77929,-0.1558,-0.0966,1503.52516061,-1324.49165,-0.23425,-0.18077
5348,5491,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,LLALZUBQWHEOEG-UHFFFAOYSA-N,-0.722,235.66769,-33.23213,435.36734,5.41696,-792.12908,-0.13849,-0.09075,-792.16449,-0.15529,-0.10536,1242.964624572,-4311.34864,-0.26926,-0.20883
5349,5492,n1cc(O)nc(c12)cc3c(c2O)cc(O)c(O)c3O,LLJQIQTXTPPXNO-UHFFFAOYSA-N,-2.895,317.55171,-63.00469,557.66399,6.42062,-1512.83226,-0.22719,-0.15637,-1512.8902,-0.23051,-0.16174,2701.438151518,-1817.75117,-0.23804,-0.17349
5350,5493,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)c(c3)C(=O)O,LLRGJNDUMKLEAX-UHFFFAOYSA-N,-3.043,295.7825,-34.89733,531.59629,6.20669,-1817.73212,-0.23863,-0.16178,-1817.76547,-0.22647,-0.15438,1999.123511652,-871.56739,-0.17386,-0.10999
5351,5494,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,LMPCGQIFXJWSIE-UHFFFAOYSA-N,-0.712,225.35801,-11.80145,422.35087,5.31014,-967.52248,-0.2192,-0.13901,-967.52987,-0.21519,-0.13844,1218.639752021,-736.83855,-0.15487,-0.09422
5352,5495,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)cccc3,LPVPQXIUCVPBCY-UHFFFAOYSA-N,-1.802,216.60908,-13.40656,406.11088,5.17686,-868.35593,-0.20735,-0.13459,-868.366,-0.20799,-0.13739,1127.175751526,-1364.13035,-0.22318,-0.15254
5353,5496,n1cc(O)nc(c12)c(O)c3c(c2)c(O)cc(c3)O,LSLURGUMZRNJIE-UHFFFAOYSA-N,-2.97,240.01682,-31.14699,439.91496,5.45428,-847.41696,-0.14202,-0.09867,-847.44898,-0.15333,-0.11287,1392.514983147,-868.37703,-0.21131,-0.13367
5354,5497,n1cc(N)nc(c12)cc3c(c2)cc(N)cc3N,LTONPVLKCYWCSJ-UHFFFAOYSA-N,-3.234,229.57619,-12.30677,427.46014,5.35207,-1066.67271,-0.21521,-0.14389,-1066.68099,-0.21191,-0.14304,1378.865697103,-4311.3685,-0.27429,-0.21822
5355,5498,n1c(F)c(F)nc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3F,LVADKELICAQNHD-UHFFFAOYSA-N,-4.954,229.1494,-12.69797,425.85508,5.33889,-1066.66545,-0.21393,-0.14401,-1066.67428,-0.21091,-0.14304,1383.979759287,-646.09102,-0.19749,-0.11638
5356,5499,n1ccnc(c12)cc3c(c2F)cc(F)c(F)c3,LXIDVDXJBDZHSL-UHFFFAOYSA-N,-3.857,331.63681,-35.23051,584.70702,6.64256,-2441.14359,-0.25247,-0.17729,-2441.17736,-0.23407,-0.16475,2869.254893876,-847.45674,-0.13695,-0.08565
5357,5500,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,LXVXFIRHJJFPPC-UHFFFAOYSA-N,-0.745,392.63853,-44.03426,643.30335,7.12345,-3687.92027,-0.26716,-0.20494,-3687.96421,-0.25559,-0.189,5226.969335552,-1701.24526,-0.23525,-0.17574
5358,5501,n1cc(O)nc(c12)cc3c(c2)cccc3,LYSSXWHDEUZXLJ-UHFFFAOYSA-N,-3.025,227.75021,-32.14483,425.97458,5.33987,-736.82985,-0.15467,-0.08979,-736.86271,-0.1705,-0.10504,1104.9908807,-871.56917,-0.17211,-0.11104
5359,5502,n1c(N)c(N)nc(c12)c(N)c3c(c2N)c(N)ccc3,LZHPAVCQPREJRZ-UHFFFAOYSA-N,-4.162,236.44335,-41.94309,435.6778,5.41951,-1172.18839,-0.15546,-0.11457,-1172.23591,-0.16355,-0.11473,1823.621458153,-1817.74792,-0.23114,-0.15228
5360,5503,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,MAQWFHBVIXFPTA-UHFFFAOYSA-N,-2.243,323.14219,-31.72581,564.65724,6.47801,-2441.13778,-0.25343,-0.17709,-2441.16802,-0.23708,-0.16432,2923.490283363,-902.75635,-0.14065,-0.08104
5361,5504,n1cc(O)nc(c12)cc3c(c2O)ccc(O)c3O,MBKXICRMJRRHDF-UHFFFAOYSA-N,-3.002,431.9865,-47.35506,700.57641,7.59347,-4311.33301,-0.28502,-0.21408,-4311.38137,-0.26779,-0.1961,6377.435137651,-792.14547,-0.13837,-0.09048
5362,5505,n1ccnc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,MBQAGTWLYFDKGP-UHFFFAOYSA-N,-1.672,253.09411,-34.7797,467.77561,5.68293,-947.6939,-0.21932,-0.14719,-947.72305,-0.21929,-0.15246,1359.320184708,-1512.85929,-0.22649,-0.15558
5363,5506,n1c(N)c(N)nc(c12)cc3c(c2N)c(N)cc(N)c3N,MCUOPLOCELTJTQ-UHFFFAOYSA-N,-4.012,233.27012,-41.31202,432.08408,5.39001,-1097.03292,-0.15971,-0.10603,-1097.07631,-0.16983,-0.11382,1656.148316125,-1817.75353,-0.23798,-0.16113
5364,5507,n1cc(N)nc(c12)c(N)c3c(c2N)ccc(c3)N,MFAAWSQQMGADKY-UHFFFAOYSA-N,-3.576,228.35442,-40.6619,424.40806,5.32702,-1021.87561,-0.16261,-0.11291,-1021.91917,-0.17226,-0.11542,1520.901866629,-967.5376,-0.21865,-0.13838
5365,5508,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,MFUXZVWAZRKKMZ-UHFFFAOYSA-N,-2.993,232.87311,-26.89905,429.71439,5.37057,-792.12701,-0.14124,-0.09568,-792.15518,-0.15407,-0.1076,1260.056632626,-868.37039,-0.20673,-0.13402
5366,5509,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)ccc(c3)S(=O)(=O)O,MHQSBPNDUJRVCP-UHFFFAOYSA-N,-2.315,369.87024,-48.14638,636.40762,7.06685,-3064.52952,-0.26612,-0.19716,-3064.57916,-0.25067,-0.17657,3943.980090364,-847.43459,-0.14168,-0.09841
5367,5510,n1cc(F)nc(c12)cc3c(c2)c(F)c(F)c(F)c3,MKCILBCJVNVUHM-UHFFFAOYSA-N,-4.277,225.35581,-11.87901,422.12869,5.30831,-967.52219,-0.2191,-0.13916,-967.52966,-0.2151,-0.13846,1219.130670563,-1066.69037,-0.21439,-0.14296
5368,5511,n1ccnc(c12)cc3c(c2F)c(F)c(F)cc3,MKDWTLFEIDCFOW-UHFFFAOYSA-N,-4.001,357.9227,-37.08055,621.33962,6.94319,-3064.54255,-0.26605,-0.19441,-3064.57779,-0.2498,-0.17752,3955.624042015,-1066.68345,-0.21307,-0.14308
5369,5512,n1ccnc(c12)c(N)c3c(c2N)c(N)c(N)c(c3)N,MNHWPYDRZPGUHE-UHFFFAOYSA-N,-4.139,290.58916,-51.41766,521.87741,6.12693,-1324.45301,-0.23121,-0.16795,-1324.50034,-0.23337,-0.16658,2281.00176054,-2441.17336,-0.25148,-0.176
5370,5513,n1cc(F)nc(c12)c(F)c3c(c2F)c(F)cc(F)c3,MNTMGWARDKMLAD-UHFFFAOYSA-N,-4.407,227.83824,-32.98859,425.04233,5.33222,-736.82644,-0.15125,-0.0918,-736.85947,-0.16577,-0.10779,1107.678626813,-3687.96054,-0.26687,-0.20359
5371,5514,n1cc(F)nc(c12)c(F)c3c(c2F)ccc(F)c3F,MQZCGAYHKPAXCB-UHFFFAOYSA-N,-4.404,252.13971,-33.76644,469.07969,5.69363,-947.68121,-0.2135,-0.13832,-947.71065,-0.21416,-0.14703,1407.980646213,-736.84508,-0.15473,-0.08964
5372,5515,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2)cc(cc3)S(=O)(=O)O,MSBWKZVAFPSLQF-UHFFFAOYSA-N,-1.162,265.222,-40.05486,476.95403,5.75825,-1136.07906,-0.23803,-0.17969,-1136.116,-0.23418,-0.16882,1830.63970991,-1172.2079,-0.15492,-0.1134
5373,5516,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,MSZYOGPUHOFPSO-UHFFFAOYSA-N,-0.752,217.60557,-24.44291,407.70315,5.18993,-871.5577,-0.16982,-0.12277,-871.58251,-0.1768,-0.12398,1265.66028186,-2441.16702,-0.25235,-0.17603
5374,5517,n1cc(N)nc(c12)cc3c(c2N)ccc(c3)N,MVQUNZMCVLFCSL-UHFFFAOYSA-N,-3.161,204.87495,-12.36176,388.66656,5.0337,-670.05959,-0.20201,-0.12646,-670.06855,-0.20632,-0.13381,889.910712417,-4311.38119,-0.28381,-0.21227
5375,5518,n1c(O)c(O)nc(c12)c(O)c3c(c2O)c(O)c(O)c(O)c3O,MWDSWUUJVLXNPR-UHFFFAOYSA-N,-2.904,295.72277,-34.7433,531.09584,6.20258,-1817.73222,-0.23881,-0.16211,-1817.76548,-0.22638,-0.15461,1995.142724828,-947.71203,-0.21879,-0.14653
5376,5519,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,MWYHXRRJFFYYTC-UHFFFAOYSA-N,-1.068,230.72234,-11.56384,429.73251,5.37072,-1066.67127,-0.22021,-0.14342,-1066.67833,-0.21566,-0.1416,1362.168120609,-1097.05234,-0.15922,-0.10513
5377,5520,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,MYYPLBUVSWIXAF-UHFFFAOYSA-N,-0.714,210.61216,-12.2675,396.97196,5.10186,-769.21382,-0.2054,-0.13126,-769.22249,-0.20789,-0.13656,1004.934013388,-1021.89579,-0.16208,-0.11167
5378,5521,n1cc(C(=O)O)nc(c12)cc3c(c2)cc(cc3)C(=O)O,MZMYVKMQOPSNOL-UHFFFAOYSA-N,-3.179,220.57583,-34.75456,413.54302,5.23785,-871.55353,-0.17749,-0.11057,-871.58841,-0.18586,-0.12031,1230.79598252,-792.14358,-0.14103,-0.09533
5379,5522,n1c(O)c(O)nc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,NAFWXRIFIAIABE-UHFFFAOYSA-N,-2.925,223.39589,-31.12534,418.06894,5.27499,-946.71511,-0.17412,-0.11502,-946.74608,-0.18039,-0.12087,1375.507529384,-3064.56229,-0.2649,-0.19591
5380,5523,n1c(O)c(O)nc(c12)c(O)c3c(c2O)c(O)cc(c3)O,NAKBISATNVEOPM-UHFFFAOYSA-N,-3.07,242.90311,-38.05489,445.36563,5.49901,-847.42985,-0.13339,-0.08558,-847.46844,-0.15064,-0.10099,1380.242441372,-967.53744,-0.21852,-0.13856
5381,5524,n1cc(N)nc(c12)c(N)c3c(c2N)cccc3N,NAQAIZNLSRHSMU-UHFFFAOYSA-N,-3.778,224.01436,-27.99681,417.1522,5.26747,-736.8166,-0.15428,-0.10218,-736.84403,-0.16367,-0.11641,1122.13360025,-3064.57692,-0.26459,-0.19294
5382,5525,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,NCISCJGBKNSPRT-UHFFFAOYSA-N,-0.945,228.40395,-12.61686,423.02162,5.31564,-1066.65247,-0.21358,-0.14254,-1066.66122,-0.21143,-0.1419,1392.359768816,-1324.47599,-0.23077,-0.16714
5383,5526,n1cc(F)nc(c12)cc3c(c2)cc(F)c(F)c3F,NDAIRYQDSOWZEE-UHFFFAOYSA-N,-4.251,407.28587,-48.67674,709.71575,7.66848,-3687.95061,-0.27664,-0.20551,-3687.99943,-0.25857,-0.18654,5004.739425501,-736.84215,-0.15107,-0.09164
5384,5527,n1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,NEBMABFLFJTCQD-UHFFFAOYSA-N,-0.883,219.0124,-12.37474,412.26672,5.22738,-868.37664,-0.21211,-0.13604,-868.38514,-0.2109,-0.13797,1103.543131741,-947.69924,-0.21312,-0.13774
5385,5528,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3,NEKHMXRGDXJSIU-UHFFFAOYSA-N,-3.219,223.38795,-35.52937,417.46503,5.27004,-946.70897,-0.1645,-0.11529,-946.74517,-0.1742,-0.12225,1380.714663921,-1136.09782,-0.23757,-0.17887
5386,5529,n1cc(N)nc(c12)c(N)c3c(c2)ccc(c3)N,NFBRFRQAPQQJOZ-UHFFFAOYSA-N,-3.216,270.36532,-41.48338,485.01949,5.82444,-1136.07227,-0.22744,-0.16565,-1136.10863,-0.22743,-0.16323,1834.992474575,-871.57379,-0.1693,-0.12181
5387,5530,O=C(O)c(n1)c(C(=O)O)nc(c12)cc3c(c2)cccc3,NFUYTQAQOHJFOH-UHFFFAOYSA-N,-3.013,272.0536,-41.29402,488.22738,5.85077,-1136.083,-0.22991,-0.17008,-1136.11908,-0.23024,-0.16728,1786.009622977,-670.07053,-0.20161,-0.12603
5388,5531,n1ccnc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(cc3)C(=O)O,NGJYVICJOANPSK-UHFFFAOYSA-N,-2.932,221.42605,-39.18769,417.26303,5.26838,-871.55635,-0.18522,-0.10269,-871.59629,-0.19415,-0.11399,1211.303664367,-1817.75374,-0.23818,-0.16142
5389,5532,n1cc(O)nc(c12)c(O)c3c(c2O)c(O)ccc3,NIXMEJXIWQTZHQ-UHFFFAOYSA-N,-2.972,224.82526,-11.00488,421.33564,5.3018,-967.53595,-0.21539,-0.13972,-967.54221,-0.21128,-0.13974,1225.993201658,-1066.68778,-0.21941,-0.14263
5390,5533,n1ccnc(c12)cc3c(c2F)cccc3,NKJYSLSKLGOVHD-UHFFFAOYSA-N,-3.396,224.23204,-10.76072,421.71336,5.3049,-967.52723,-0.2128,-0.13919,-967.5336,-0.21065,-0.14071,1251.822638888,-769.22626,-0.20484,-0.1307
5391,5534,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)cc(cc3)S(=O)(=O)O,NLBJCXPEXPSXAH-UHFFFAOYSA-N,-2.354,307.84882,-57.28766,551.77537,6.37229,-1512.82794,-0.23738,-0.18479,-1512.88254,-0.24307,-0.17864,2827.608205601,-871.56878,-0.17705,-0.11005
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5586,5729,n1cc(N)nc(c12)c(N)c3c(c2)cccc3,VCAOTCFYAMNFBQ-UHFFFAOYSA-N,-2.804,212.08692,-11.8473,401.32217,5.13756,-769.22182,-0.20755,-0.13153,-769.22989,-0.20877,-0.13632,996.926094908,-902.74552,-0.13207,-0.08596
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5589,5732,n1cc(N)nc(c12)c(N)c3c(c2N)c(N)c(N)c(c3)N,VGPSQZZPCROLOA-UHFFFAOYSA-N,-4.049,235.35268,-35.98536,436.63444,5.42736,-792.13773,-0.1464,-0.08543,-792.17415,-0.1615,-0.09964,1240.582113025,-967.54151,-0.21221,-0.13936
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5592,5735,n1cc(F)nc(c12)c(F)c3c(c2F)ccc(F)c3,VIOUVPFCXLOEHQ-UHFFFAOYSA-N,-4.249,214.4695,-18.67656,401.81992,5.14164,-681.51415,-0.1657,-0.10937,-681.53134,-0.17253,-0.12047,1011.656799774,-847.42923,-0.15187,-0.1012
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5596,5739,n1c(O)c(O)nc(c12)c(O)c3c(c2O)cc(O)c(c3)O,VKTQEBFWHULXBB-UHFFFAOYSA-N,-2.873,316.33436,-33.12761,568.35411,6.50835,-2441.14958,-0.25922,-0.18433,-2441.18169,-0.24649,-0.16514,3050.067584578,-967.53953,-0.21418,-0.13963
5597,5740,n1cc(N)nc(c12)c(N)c3c(c2N)cc(N)cc3,VKYVWZMCBFTBND-UHFFFAOYSA-N,-3.564,222.93861,-24.27347,414.09395,5.24237,-736.81154,-0.1525,-0.10449,-736.83554,-0.16049,-0.11829,1132.821682992,-1136.09265,-0.2212,-0.14465
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5602,5745,n1cc(F)nc(c12)c(F)c3c(c2)cccc3,VORKDZWTJKWEJU-UHFFFAOYSA-N,-3.817,243.9612,-42.23659,448.57621,5.52536,-847.42659,-0.14612,-0.08878,-847.46955,-0.16056,-0.10646,1363.789591557,-792.15535,-0.14648,-0.08507
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5605,5748,n1c(N)c(N)nc(c12)cc3c(c2N)cccc3N,VRDPITNYELXLAI-UHFFFAOYSA-N,-3.763,219.99921,-23.27316,408.85498,5.19938,-946.70327,-0.16199,-0.12915,-946.72786,-0.16807,-0.12867,1411.875189653,-681.52814,-0.16544,-0.10914
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5722,5865,n1cc(F)nc(c12)cc3c(c2F)c(F)ccc3,ZGDUIOIGKUWTNF-UHFFFAOYSA-N,-3.838,225.42704,-12.39278,422.15379,5.30852,-967.52486,-0.2176,-0.13913,-967.53317,-0.21399,-0.13893,1222.477550513,-3687.99299,-0.27519,-0.20639
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5725,5868,O=S(=O)(O)c(n1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,ZHPMKDWRBQTNNU-UHFFFAOYSA-N,-0.695,223.00142,-12.35828,416.2659,5.2602,-967.52259,-0.21143,-0.14027,-967.53101,-0.20925,-0.14125,1246.533094597,-871.56959,-0.17455,-0.11747
5726,5869,n1cc(O)nc(c12)c(O)c3c(c2O)c(O)c(O)cc3,ZHRUUTLSTWTZGM-UHFFFAOYSA-N,-2.823,215.51585,-12.84458,402.72805,5.1491,-868.35682,-0.20431,-0.13517,-868.36645,-0.2062,-0.13914,1141.255931015,-681.53691,-0.16555,-0.09785
5727,5870,n1ccnc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,ZHXCUSXWJOGMQK-UHFFFAOYSA-N,-2.856,275.9559,-43.77817,502.49889,5.96789,-1136.08376,-0.22626,-0.15337,-1136.12123,-0.22828,-0.15799,1741.582594466,-792.14126,-0.14447,-0.09183
5728,5871,n1cc(O)nc(c12)c(O)c3c(c2)cc(O)cc3O,ZJEQBYFLNMGOQA-UHFFFAOYSA-N,-3.002,228.32008,-37.28607,427.33915,5.35107,-736.82364,-0.15443,-0.09032,-736.86068,-0.16783,-0.10824,1095.893383736,-1324.47431,-0.22343,-0.15392
5729,5872,n1cc(N)nc(c12)cc3c(c2)cc(N)cc3,ZKTOSKBIAGZMBN-UHFFFAOYSA-N,-2.263,328.032,-34.55368,598.35456,6.75456,-2441.15072,-0.25763,-0.17769,-2441.18311,-0.23966,-0.16248,2870.051454752,-736.83429,-0.1594,-0.09925
5730,5873,n1cc(N)nc(c12)cc3c(c2N)c(N)ccc3N,ZLRRIHYHJOTDOB-UHFFFAOYSA-N,-3.764,228.15143,-34.85671,424.17618,5.32512,-1021.86703,-0.16353,-0.11358,-1021.90296,-0.17201,-0.12095,1520.26684541,-1021.89737,-0.16166,-0.11246
5731,5874,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ccc(C(=O)O)c3C(=O)O,ZMCNXBOWBGJDCA-UHFFFAOYSA-N,-3.129,316.82035,-63.49124,559.11821,6.43256,-1512.84632,-0.23563,-0.17601,-1512.9041,-0.24024,-0.17159,2668.296420782,-721.25601,-0.18509,-0.11698
5732,5875,n1ccnc(c12)cc3c(c2N)cc(N)c(c3)N,ZNDNSSBYAGYVTN-UHFFFAOYSA-N,-3.466,225.7185,-30.9572,420.74529,5.29696,-736.81251,-0.16815,-0.10429,-736.84261,-0.17464,-0.12005,1108.711471524,-1136.09549,-0.22266,-0.14916
5733,5876,n1c(O)c(O)nc(c12)c(O)c3c(c2O)c(O)c(O)cc3,ZODUPZKCJZGWCT-UHFFFAOYSA-N,-3.061,204.94081,-16.2803,388.19473,5.02982,-572.09869,-0.13395,-0.05278,-572.11764,-0.13635,-0.06156,798.44367649,-1701.25641,-0.23889,-0.17536
5734,5877,n1cc(O)nc(c12)cc3c(c2O)cccc3,ZOJOTFPGGLOHFO-UHFFFAOYSA-N,-3.121,330.32123,-48.89327,611.3261,6.86101,-2442.34599,-0.184,-0.1183,-2442.40237,-0.16823,-0.10933,3069.837526537,-871.56336,-0.16738,-0.12448
5735,5878,n1cc(C(=O)O)nc(c12)cc3c(c2)ccc(C(=O)O)c3C(=O)O,ZOMWCXJTEWRNSR-UHFFFAOYSA-N,-2.878,228.42731,-48.56236,422.35874,5.3102,-947.85938,-0.12014,-0.04897,-947.91437,-0.13034,-0.05719,1419.16185151,-967.54127,-0.21694,-0.1384
5736,5879,O=C(O)c(n1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,ZOXSVXBLRHTOSS-UHFFFAOYSA-N,-2.254,227.97043,-43.76991,420.94903,5.29863,-947.8598,-0.11894,-0.0503,-947.90913,-0.12949,-0.05853,1424.448238744,-1324.48315,-0.23244,-0.16813
5737,5880,n1ccnc(c12)c(O)c3c(c2O)c(O)c(O)cc3,ZPCQYUAIFRNBCE-UHFFFAOYSA-N,-2.956,276.73735,-44.46683,498.19573,5.93258,-1137.29557,-0.16554,-0.11643,-1137.34024,-0.16517,-0.12263,1805.342007782,-796.40045,-0.17988,-0.11467
5738,5881,n1cc(F)nc(c12)cc3c(c2F)cc(F)c(F)c3,ZPGHONDREOBZGF-UHFFFAOYSA-N,-4.472,372.38427,-54.02683,645.31922,7.13999,-3065.75047,-0.20464,-0.13391,-3065.81283,-0.18898,-0.11986,4008.244030607,-967.5395,-0.21081,-0.13945
5739,5882,n1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)ccc3C(=O)O,ZQHXHPROEKTRGW-UHFFFAOYSA-N,-3.176,238.05725,-30.0804,436.40984,5.42551,-793.28832,-0.12952,-0.04482,-793.32199,-0.13853,-0.05598,1292.345387115,-868.37111,-0.20368,-0.13455
5740,5883,n1ccnc(c12)cc3c(c2O)cc(O)c(c3)O,ZRRNIUZRCHHDPI-UHFFFAOYSA-N,-3.049,233.62723,-50.8896,429.95674,5.37256,-1023.00744,-0.1138,-0.0489,-1023.06219,-0.12487,-0.05772,1557.226767798,-1136.10492,-0.22624,-0.15283
5741,5884,n1cc(F)nc(c12)cc3c(c2F)c(F)ccc3F,ZSHBXQBGEIWDQV-UHFFFAOYSA-N,-4.224,298.05797,-51.32366,530.07819,6.19423,-1325.68357,-0.17253,-0.11857,-1325.73529,-0.17022,-0.11876,2249.834823756,-736.83874,-0.15456,-0.09026
5742,5885,n1ccnc(c12)c(F)c3c(c2F)c(F)ccc3,ZSPDEQKTXHNSLB-UHFFFAOYSA-N,-3.816,319.39026,-56.59414,565.32009,6.48345,-1514.08508,-0.19268,-0.14091,-1514.14122,-0.18482,-0.13608,2721.75394872,-2441.18036,-0.25643,-0.17656
5743,5886,n1cc(C(=O)O)nc(c12)cc3c(c2)cc(C(=O)O)cc3C(=O)O,ZUGNWUNJSADIDI-UHFFFAOYSA-N,-2.935,223.94182,-42.99221,416.10465,5.25887,-872.69927,-0.12418,-0.05675,-872.74798,-0.13167,-0.06357,1278.094698168,-1021.88667,-0.16291,-0.11269
5744,5887,n1cc(N)nc(c12)cc3c(c2)c(N)cc(c3)N,ZVRSNCWDRUQWCJ-UHFFFAOYSA-N,-3.234,227.85373,-28.31631,420.42657,5.29434,-737.98935,-0.12977,-0.04132,-738.02251,-0.13772,-0.05197,1164.234278833,-1512.87363,-0.2356,-0.17527
5745,5888,n1cc(S(=O)(=O)O)nc(c12)cc3c(c2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,ZWCCQXIRTAPMKR-UHFFFAOYSA-N,-1.25,252.61171,-27.35352,463.87055,5.65088,-1195.51701,-0.16398,-0.08091,-1195.54856,-0.15944,-0.07897,1386.046652075,-736.82731,-0.16784,-0.1041
5746,5889,n1cc(O)nc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,ZWWJUEFRUVYRAP-UHFFFAOYSA-N,-3.016,251.26686,-12.0837,455.72789,5.58405,-1365.28145,-0.16992,-0.08845,-1365.29516,-0.1572,-0.08147,1852.251478684,-572.10795,-0.13373,-0.05295
5747,5890,n1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,ZXJLZPDWNVNSRK-UHFFFAOYSA-N,-2.993,222.15939,-27.75155,413.81252,5.24006,-682.69432,-0.12588,-0.04464,-682.72661,-0.13191,-0.05508,1020.711793205,-2442.3716,-0.18323,-0.11798
5748,5891,n1ccnc(c12)cc3c(c2)c(N)c(N)c(c3)N,ZXPBKMZRCXHHQS-UHFFFAOYSA-N,-3.186,244.57379,-39.4433,452.66608,5.55893,-793.28821,-0.12025,-0.04478,-793.33282,-0.13183,-0.05996,1236.572095398,-947.87484,-0.12002,-0.04853
5749,5892,N1C=CNc(c12)cc3c(c2)cccc3,VADMBVNDPTXMKG-UHFFFAOYSA-N,-3.49,277.69892,-44.01882,497.30015,5.92523,-1137.3025,-0.17256,-0.1028,-1137.34802,-0.17074,-0.10278,1810.398564781,-947.87589,-0.11882,-0.04987
5750,5893,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)cc3S(=O)(=O)O,AAGHOYWRDDDLGN-UHFFFAOYSA-N,-1.085,288.57186,-40.65569,526.27129,6.16299,-1818.93149,-0.16518,-0.1072,-1818.97759,-0.15484,-0.10536,2176.465112013,-1137.31408,-0.1649,-0.11649
5751,5894,N1C=C(O)Nc(c12)c(O)c3c(c2O)cc(O)cc3O,AAPRQVJTUOZWDN-UHFFFAOYSA-N,-3.131,314.25384,-37.68716,566.39201,6.49225,-2442.33866,-0.18348,-0.12985,-2442.38297,-0.16521,-0.12176,3153.074297789,-3065.78252,-0.20369,-0.13327
5752,5895,N1C=C(O)Nc(c12)c(O)c3c(c2O)ccc(O)c3O,AAWZHSARHGGAAN-UHFFFAOYSA-N,-3.077,227.20786,-39.0628,418.96046,5.28231,-947.87052,-0.12016,-0.04478,-947.91568,-0.13057,-0.05243,1432.183332594,-793.30521,-0.12955,-0.04479
5753,5896,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)ccc3C(=O)O,ABDHBNLVMZEBPC-UHFFFAOYSA-N,-2.791,368.56525,-44.15931,627.07488,6.99026,-3065.75611,-0.20588,-0.1376,-3065.80632,-0.18682,-0.12216,3955.036769445,-1023.02441,-0.11365,-0.04869
5754,5897,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccc(c3)S(=O)(=O)O,ADDCSHYQCKNJDG-UHFFFAOYSA-N,-0.965,230.54238,-50.82289,427.06173,5.3488,-947.85383,-0.11495,-0.04722,-947.90914,-0.12438,-0.0571,1399.912905524,-1325.70554,-0.17201,-0.11818
5755,5898,N1C=C(N)Nc(c12)c(N)c3c(c2N)cccc3N,AFKHWAWUTWZNOF-UHFFFAOYSA-N,-3.707,334.19287,-63.51657,601.75226,6.78244,-1702.46155,-0.19641,-0.14515,-1702.52422,-0.19205,-0.1416,3331.986303879,-1514.10932,-0.19183,-0.14011
5756,5899,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)cc3,AGEMZKYTHYQJJF-UHFFFAOYSA-N,-3.111,274.29524,-39.04803,493.32131,5.89257,-1137.2994,-0.16687,-0.1122,-1137.33778,-0.16723,-0.11443,1835.761545279,-872.71489,-0.12383,-0.05624
5757,5900,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)ccc(C(=O)O)c3C(=O)O,AGRBDEBQPHUGSJ-UHFFFAOYSA-N,-2.312,255.16038,-42.45164,462.84739,5.64248,-903.88383,-0.13469,-0.03942,-903.93076,-0.14371,-0.05145,1545.080885412,-738.00398,-0.12996,-0.04141
5758,5901,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,AHJSLFDKKJPGIR-UHFFFAOYSA-N,-2.343,254.16151,-35.56733,464.94221,5.65967,-948.90052,-0.15822,-0.09824,-948.93708,-0.158,-0.10448,1425.698122527,-1195.53196,-0.16366,-0.08082
5759,5902,N1C=C(O)Nc(c12)c(O)c3c(c2O)cc(O)cc3,AHOOPZXGLUVSAR-UHFFFAOYSA-N,-3.224,235.36681,-14.71749,434.214,5.40749,-1067.84724,-0.15697,-0.07659,-1067.8645,-0.14835,-0.07443,1401.037159317,-1365.29858,-0.1693,-0.08778
5760,5903,N1C=CNc(c12)cc3c(c2N)c(N)ccc3N,AIFMJAHMLAKLER-UHFFFAOYSA-N,-3.599,357.76857,-43.13546,591.51559,6.69843,-3065.7417,-0.20813,-0.14244,-3065.79404,-0.18957,-0.13103,4163.590635099,-682.70786,-0.12585,-0.04479
5761,5904,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cccc3,AJKYQHKTXXGCPD-UHFFFAOYSA-N,-3.271,297.89301,-53.60887,525.79441,6.15907,-1325.6846,-0.1764,-0.10742,-1325.73985,-0.17465,-0.10933,2256.637434915,-793.30633,-0.12021,-0.0453
5762,5905,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3F,AJNRVYXXAHWFLY-UHFFFAOYSA-N,-5.425,252.51489,-29.25152,462.27677,5.6378,-948.90524,-0.17024,-0.1248,-948.93528,-0.16614,-0.12592,1447.537235696,-1137.32088,-0.17205,-0.10263
5763,5906,N1C=CNc(c12)cc3c(c2)c(N)c(N)cc3,AJWHVCHWEBJNHN-UHFFFAOYSA-N,-3.562,236.7332,-13.76908,437.54297,5.43481,-1067.85245,-0.1591,-0.08017,-1067.86798,-0.15112,-0.07711,1389.376566965,-1818.95268,-0.16462,-0.10698
5764,5907,N1C(N)=C(N)Nc(c12)cc3c(c2)cc(N)c(c3)N,AKEKWFAVXJUSEG-UHFFFAOYSA-N,-3.22,396.06368,-46.38671,662.7429,7.28298,-3689.1608,-0.21875,-0.15787,-3689.21434,-0.19705,-0.14236,5224.014150854,-2442.36463,-0.18308,-0.12888
5765,5908,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cc(cc3)C(=O)O,ANGWGFMKRNOLFM-UHFFFAOYSA-N,-3.02,300.54162,-56.72832,535.88261,6.24187,-1325.68162,-0.17291,-0.11265,-1325.74009,-0.17,-0.11742,2228.686291368,-947.88557,-0.11998,-0.04504
5766,5909,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,ANYIDXGXEUWGSW-UHFFFAOYSA-N,-1.793,253.56911,-37.84487,464.21066,5.65367,-948.89477,-0.15328,-0.09519,-948.93477,-0.1505,-0.10297,1436.643852861,-3065.79046,-0.20424,-0.13611
5767,5910,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,AOBZISROAPVLGN-UHFFFAOYSA-N,-1.028,233.96313,-29.09598,427.79657,5.35483,-793.28258,-0.13336,-0.03959,-793.31544,-0.14389,-0.05006,1307.135855552,-947.87112,-0.11451,-0.04684
5768,5911,N1C=CNc(c12)c(O)c3c(c2O)c(O)c(O)c(c3)O,AQEZBFAXOZVKMR-UHFFFAOYSA-N,-2.781,230.8368,-33.94282,426.92946,5.34771,-737.99142,-0.12916,-0.04928,-738.02997,-0.13823,-0.05978,1144.269594799,-1702.48901,-0.19541,-0.14408
5769,5912,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)ccc(c3)S(=O)(=O)O,AQIOYOGLXISZBJ-UHFFFAOYSA-N,-0.906,240.18754,-12.31856,439.74463,5.45288,-1166.9916,-0.16319,-0.08246,-1167.00567,-0.15405,-0.07833,1553.077679867,-1137.31741,-0.1664,-0.11188
5770,5913,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)cc(c3)O,ASMWFYHINLXCID-UHFFFAOYSA-N,-3.155,429.93756,-48.01491,713.43993,7.69904,-4312.56514,-0.22454,-0.15961,-4312.6192,-0.20082,-0.14282,6353.696252997,-903.90284,-0.13453,-0.03972
5771,5914,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,ASSHGTKXSKHQEI-UHFFFAOYSA-N,-1.916,321.51611,-60.80713,565.37789,6.48393,-1514.07259,-0.188,-0.13942,-1514.1346,-0.17905,-0.13411,2663.676940919,-948.91661,-0.15786,-0.09823
5772,5915,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cccc3C(=O)O,AUXMNNBAMFEGRB-UHFFFAOYSA-N,-3.057,220.26925,-39.05557,411.83723,5.22385,-797.54804,-0.1261,-0.05396,-797.59228,-0.13185,-0.06189,1138.583613045,-1067.86309,-0.1565,-0.07611
5773,5916,N1C=C(N)Nc(c12)cc3c(c2N)c(N)c(N)c(N)c3N,AVGMCSYNHBRTQD-UHFFFAOYSA-N,-3.754,320.62812,-63.84275,559.04026,6.43192,-1514.07151,-0.18084,-0.11671,-1514.13728,-0.17801,-0.11939,2722.68520004,-3065.77502,-0.20727,-0.14157
5774,5917,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)ccc3,AVKNOJFKIVWJHH-UHFFFAOYSA-N,-3.244,231.03951,-16.18704,429.58739,5.36952,-968.70022,-0.15203,-0.07358,-968.71899,-0.14459,-0.0719,1249.748519195,-1325.70609,-0.17584,-0.10723
5775,5918,N1C=C(F)Nc(c12)c(F)c3c(c2)cc(F)c(F)c3F,AVSMYLDSIJOOTO-UHFFFAOYSA-N,-4.979,291.18616,-54.08902,535.22956,6.23651,-1325.66567,-0.16923,-0.11303,-1325.72264,-0.16769,-0.1192,2347.349196839,-948.92204,-0.16963,-0.12443
5776,5919,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,AWTHACNJFOPERA-UHFFFAOYSA-N,-0.893,243.26674,-24.4977,443.80999,5.48625,-1195.51639,-0.15371,-0.0815,-1195.5452,-0.15019,-0.08281,1464.674218459,-1067.86789,-0.15826,-0.07983
5777,5920,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(cc3)C(=O)O,AWZXQIKFOJWVNG-UHFFFAOYSA-N,-2.268,295.02159,-52.5903,528.48261,6.18114,-1325.68262,-0.17526,-0.11705,-1325.73582,-0.17449,-0.12191,2302.808152624,-3689.20015,-0.21754,-0.15662
5778,5921,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)cccc3,AXEBZUZHKAGKAY-UHFFFAOYSA-N,-2.931,228.0776,-14.96091,421.95936,5.30692,-968.7054,-0.15384,-0.0714,-968.7226,-0.14827,-0.07159,1278.911465213,-1325.70334,-0.17246,-0.11251
5779,5922,N1C(F)=C(F)Nc(c12)cc3c(c2F)cc(F)cc3F,AYSYHYGEWORGMV-UHFFFAOYSA-N,-5.54,230.34816,-32.38824,426.79366,5.3466,-737.99247,-0.1343,-0.04891,-738.02976,-0.14192,-0.06071,1148.906516842,-948.91046,-0.15272,-0.09525
5780,5923,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,AZPSEKBPBLBQKI-UHFFFAOYSA-N,-0.512,219.16699,-35.44062,408.95032,5.20016,-797.55257,-0.1209,-0.04769,-797.59288,-0.12961,-0.05709,1156.221528465,-793.29893,-0.13349,-0.0399
5781,5924,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)cc3C(=O)O,BEHRHICORJNPMF-UHFFFAOYSA-N,-2.295,217.75112,-16.60228,408.76277,5.19862,-770.41067,-0.14299,-0.06396,-770.43005,-0.14035,-0.06754,1014.401881897,-738.00591,-0.12914,-0.04907
5782,5925,N1C=CNc(c12)cc3c(c2)c(C(=O)O)cc(c3)C(=O)O,BFVNNYTYZXTUOS-UHFFFAOYSA-N,-3.5,227.97371,-43.99237,421.20551,5.30074,-947.85939,-0.11902,-0.04861,-947.90912,-0.12989,-0.057,1423.657522599,-1167.00877,-0.16245,-0.08192
5783,5926,N1C=CNc(c12)c(N)c3c(c2N)c(N)ccc3N,BGTMWWMHZMMVQW-UHFFFAOYSA-N,-3.458,230.51403,-49.26606,427.24986,5.35034,-947.85094,-0.1169,-0.04797,-947.90482,-0.12558,-0.05865,1398.748840704,-4312.61051,-0.2226,-0.15814
5784,5927,N1C=CNc(c12)cc3c(c2)c(N)c(N)cc3N,BGWDQHPOHXILBX-UHFFFAOYSA-N,-3.532,224.52745,-16.43738,419.34438,5.28546,-869.55114,-0.14831,-0.06984,-869.57011,-0.14324,-0.07037,1128.67402097,-1514.09874,-0.18709,-0.13872
5785,5928,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)cc3,BHCUUSNNZGEMAM-UHFFFAOYSA-N,-5.397,392.35513,-39.07631,613.26997,6.87697,-3689.16265,-0.2173,-0.16106,-3689.2061,-0.19951,-0.14629,5514.063696172,-797.56302,-0.12586,-0.05367
5786,5929,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,BHYUTGGXHYZZRX-UHFFFAOYSA-N,-0.641,224.09492,-14.67213,417.89022,5.27353,-869.55727,-0.14967,-0.07006,-869.5742,-0.14532,-0.07148,1134.448959148,-1514.09596,-0.18029,-0.11637
5787,5930,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,BIPWRKCLPJQVLT-UHFFFAOYSA-N,-2.214,230.0929,-47.54086,426.09548,5.34087,-947.8581,-0.11986,-0.04478,-947.91261,-0.12872,-0.05472,1400.845488079,-968.71425,-0.15156,-0.07326
5788,5931,N1C=C(O)Nc(c12)c(O)c3c(c2)cc(O)cc3,BIVLGCYPCDFTJU-UHFFFAOYSA-N,-3.486,227.48555,-49.71593,424.08126,5.32434,-872.69462,-0.11922,-0.04925,-872.74947,-0.12586,-0.05987,1248.048667115,-1325.68737,-0.16859,-0.11285
5789,5932,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,BIWHRLQEMODWBX-UHFFFAOYSA-N,-2.409,229.4373,-48.24844,424.33767,5.32644,-947.85971,-0.11745,-0.0426,-947.91479,-0.12898,-0.05404,1412.830400933,-1195.53086,-0.15334,-0.08166
5790,5933,N1C=C(F)Nc(c12)cc3c(c2)cc(F)c(F)c3F,BIXGYKACKUTLAX-UHFFFAOYSA-N,-4.6,242.27714,-46.64986,444.2418,5.48979,-1173.33533,-0.14613,-0.05008,-1173.38921,-0.15306,-0.05755,1859.476780768,-1325.70403,-0.17459,-0.11683
5791,5934,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,BJBSPCBOOSFRPU-UHFFFAOYSA-N,-2.578,239.04406,-33.88822,438.83636,5.44543,-793.28999,-0.13057,-0.04151,-793.32808,-0.13953,-0.05474,1276.359385894,-968.72039,-0.15342,-0.0711
5792,5935,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cccc3,BJHVSOZOKAFIDJ-UHFFFAOYSA-N,-2.961,244.50856,-34.98261,445.10836,5.4969,-848.58312,-0.12729,-0.0355,-848.62268,-0.1392,-0.04774,1429.762775298,-738.00746,-0.13435,-0.04903
5793,5936,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)ccc3C(=O)O,BJKJEUZMWJZAPH-UHFFFAOYSA-N,-2.277,248.28109,-37.017,452.25584,5.55556,-948.88195,-0.15495,-0.10068,-948.92214,-0.15127,-0.1076,1462.567551724,-797.56696,-0.12077,-0.04754
5794,5937,N1C=C(F)Nc(c12)cc3c(c2F)c(F)ccc3F,BJLVKIWDQKALAJ-UHFFFAOYSA-N,-4.512,410.37531,-44.19822,633.29345,7.0413,-4312.53874,-0.2223,-0.17093,-4312.58774,-0.20673,-0.1575,6940.2956909,-770.42238,-0.14267,-0.06378
5795,5938,N1C=C(N)Nc(c12)cc3c(c2N)cccc3N,BJQUXKLEHULROF-UHFFFAOYSA-N,-3.453,229.38662,-14.16899,424.9164,5.33119,-968.70459,-0.15414,-0.07309,-968.72095,-0.14779,-0.07288,1267.065144936,-947.87566,-0.11883,-0.04818
5796,5939,N1C=C(O)Nc(c12)cc3c(c2O)c(O)ccc3,BJYRXTNMATVNFQ-UHFFFAOYSA-N,-3.427,219.40345,-33.95023,409.25453,5.20266,-797.56068,-0.12506,-0.04944,-797.59947,-0.13152,-0.05842,1144.749082572,-947.86777,-0.11658,-0.04767
5797,5940,N1C=CNc(c12)cc3c(c2)c(F)cc(F)c3,BKBDNFGBAXCLCT-UHFFFAOYSA-N,-4.044,227.5889,-46.38117,424.82692,5.33046,-872.69677,-0.1187,-0.04963,-872.74762,-0.12417,-0.05929,1239.659850727,-869.56513,-0.14788,-0.06962
5798,5941,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)cc3,BONOXBPRFXSPAI-UHFFFAOYSA-N,-3.053,268.44417,-41.03044,482.26917,5.80187,-1137.28346,-0.16453,-0.10647,-1137.32597,-0.16117,-0.11125,1867.375371371,-3689.20067,-0.21603,-0.15989
5799,5942,N1C(O)=C(O)Nc(c12)cc3c(c2O)ccc(O)c3O,BPXAPDIXNISRCL-UHFFFAOYSA-N,-3.159,298.41454,-45.71776,529.56461,6.19002,-1325.70059,-0.18713,-0.13749,-1325.74598,-0.18166,-0.13482,2239.734761264,-869.56999,-0.1491,-0.06984
5800,5943,N1C=C(F)Nc(c12)cc3c(c2)ccc(F)c3F,BQLCFISGRHVNKC-UHFFFAOYSA-N,-4.31,230.29217,-16.12311,428.18411,5.35801,-968.70558,-0.15348,-0.07394,-968.72407,-0.14645,-0.07247,1256.372455959,-947.87467,-0.11957,-0.04451
5801,5944,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,BSIMMMQPAFKZOR-UHFFFAOYSA-N,-0.914,321.66573,-30.89038,554.22714,6.39242,-2442.34343,-0.19129,-0.12405,-2442.37856,-0.1793,-0.11555,3117.733856651,-872.71063,-0.11869,-0.04923
5802,5946,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)c(O)c(c3)O,BSYKXHZSIUOVOJ-UHFFFAOYSA-N,-3.069,234.23512,-34.01097,435.39901,5.41722,-737.99376,-0.12297,-0.04526,-738.03298,-0.13384,-0.05871,1118.182209227,-1173.35555,-0.14569,-0.04982
5803,5947,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)cc(c3)O,BSZDKVNNJDDKES-UHFFFAOYSA-N,-3.297,224.51152,-16.46581,419.2091,5.28435,-869.55199,-0.14873,-0.06911,-869.57104,-0.14373,-0.06955,1128.102720785,-793.30714,-0.13068,-0.04184
5804,5948,N1C=C(O)Nc(c12)cc3c(c2O)c(O)c(O)cc3O,BTKZICAFFCMLJA-UHFFFAOYSA-N,-3.078,221.32494,-39.32898,413.75452,5.23959,-797.54929,-0.12429,-0.04968,-797.59395,-0.13059,-0.06,1132.572523467,-848.59997,-0.12748,-0.0364
5805,5949,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)c(O)c3O,BUBZXSJRYDQXAN-UHFFFAOYSA-N,-3.168,224.9577,-21.48969,417.54011,5.27065,-760.50173,-0.14744,-0.0838,-760.52508,-0.14947,-0.08989,1133.858005477,-948.89777,-0.15438,-0.10071
5806,5950,N1C=C(N)Nc(c12)c(N)c3c(c2)ccc(N)c3N,BUPIRXYWQMYBNS-UHFFFAOYSA-N,-3.741,221.8879,-40.30901,415.68348,5.25542,-797.54978,-0.12359,-0.04986,-797.59566,-0.12885,-0.05883,1119.480706786,-4312.58115,-0.22103,-0.16968
5807,5951,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)ccc3N,BUZJMQVUAJNOLH-UHFFFAOYSA-N,-4.133,229.25603,-14.17322,424.49788,5.32776,-968.69198,-0.15467,-0.07246,-968.70838,-0.14944,-0.07182,1275.780955665,-968.71957,-0.15354,-0.07271
5808,5952,N1C=CNc(c12)cc3c(c2)c(C(=O)O)c(cc3)C(=O)O,BVFRBUFJBWFRRK-UHFFFAOYSA-N,-3.605,224.08299,-14.48042,417.95278,5.27404,-869.55647,-0.14993,-0.06967,-869.57325,-0.14544,-0.07121,1134.804091892,-797.57394,-0.12501,-0.04924
5809,5953,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,BVXNARQHJBIPLO-UHFFFAOYSA-N,-0.521,217.87547,-33.21781,405.95845,5.17561,-797.55595,-0.12708,-0.05664,-797.59404,-0.13403,-0.06369,1160.356882463,-872.71188,-0.11825,-0.04966
5810,5954,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)c(F)cc3,BWEBEEFURMVURQ-UHFFFAOYSA-N,-4.385,221.32937,-33.41812,409.3066,5.20308,-872.71725,-0.12077,-0.04704,-872.75615,-0.13252,-0.05716,1313.614191363,-1137.30105,-0.16406,-0.10634
5811,5955,N1C=CNc(c12)cc3c(c2O)cc(O)c(c3)O,BWFFULCWHGVIPT-UHFFFAOYSA-N,-3.476,222.6139,-14.56294,414.82698,5.24839,-869.56433,-0.14823,-0.06865,-869.58129,-0.14413,-0.07131,1147.690705227,-1325.7237,-0.18617,-0.13659
5812,5956,N1C(O)=C(O)Nc(c12)cc3c(c2)cc(O)c(c3)O,BWVJOOVRQNGTMK-UHFFFAOYSA-N,-3.348,219.97627,-12.82756,407.51114,5.18835,-869.55635,-0.14884,-0.06462,-869.57158,-0.14605,-0.06887,1174.012846181,-968.72041,-0.15304,-0.07361
5813,5957,N1C=CNc(c12)cc3c(c2C(=O)O)ccc(C(=O)O)c3C(=O)O,BXPHXWNYFKZCGU-UHFFFAOYSA-N,-2.903,426.44278,-53.66781,694.99051,7.54763,-4312.53667,-0.22442,-0.17319,-4312.5975,-0.20407,-0.16025,6628.740256999,-2442.37136,-0.19007,-0.12283
5814,5959,N1C=C(F)Nc(c12)cc3c(c2)c(F)c(F)cc3F,BYRQFAWMYUBCCT-UHFFFAOYSA-N,-4.418,222.31354,-14.67185,413.38148,5.23653,-869.55091,-0.14972,-0.06644,-869.56809,-0.14601,-0.06892,1154.214362759,-738.00965,-0.12307,-0.0456
5815,5960,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cccc3,CAZODTOJOVVEDL-UHFFFAOYSA-N,-1.031,286.95579,-49.57517,548.31109,6.34386,-1325.67313,-0.17396,-0.11557,-1325.72342,-0.17278,-0.11693,2397.320123454,-869.56535,-0.14832,-0.06899
5816,5962,N1C=C(N)Nc(c12)cc3c(c2)cc(N)c(c3)N,CCMGMEPVLHOFNN-UHFFFAOYSA-N,-3.552,223.86043,-40.67894,415.88438,5.25707,-872.69241,-0.12041,-0.05674,-872.73602,-0.12748,-0.06407,1288.832942684,-760.51346,-0.14699,-0.08354
5817,5963,N1C=C(F)Nc(c12)cc3c(c2)c(F)c(F)cc3,CDYIQJVUXRHYOF-UHFFFAOYSA-N,-4.379,241.55786,-40.02295,445.39014,5.49921,-793.28762,-0.12656,-0.04875,-793.33215,-0.13596,-0.06066,1257.688500997,-797.56389,-0.12341,-0.04986
5818,5964,N1C=C(O)Nc(c12)cc3c(c2)ccc(O)c3O,CFAFBKBEPPSTPQ-UHFFFAOYSA-N,-3.605,295.34403,-56.00749,528.7502,6.18333,-1325.67104,-0.17507,-0.10619,-1325.73067,-0.17363,-0.11056,2310.068098826,-968.70725,-0.15385,-0.07233
5819,5965,N1C=CNc(c12)cc3c(c2C(=O)O)cccc3,CFAMUQNEOIXRBL-UHFFFAOYSA-N,-3.634,229.63182,-44.47907,424.61354,5.3287,-947.8631,-0.11607,-0.04278,-947.91406,-0.12648,-0.05275,1405.336650794,-869.56997,-0.14936,-0.06945
5820,5966,N1C=C(O)Nc(c12)cc3c(c2)cc(O)c(c3)O,CFJZCCGJOPXBQY-UHFFFAOYSA-N,-3.669,310.08162,-34.65509,526.53566,6.16516,-2442.33715,-0.19003,-0.13054,-2442.37832,-0.17336,-0.12238,3248.824823743,-797.56958,-0.12701,-0.0561
5821,5967,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)ccc3,CGOKEBQMVYJHCJ-UHFFFAOYSA-N,-4.951,219.08762,-34.62869,408.85139,5.19935,-797.55452,-0.12369,-0.04662,-797.59353,-0.1313,-0.05632,1158.932607702,-872.73248,-0.12079,-0.04684
5822,5968,N1C=C(F)Nc(c12)c(F)c3c(c2)cc(F)cc3,CGQRQASGJAPRNE-UHFFFAOYSA-N,-4.353,215.71411,-32.8094,404.74504,5.16565,-722.4055,-0.12801,-0.04845,-722.44394,-0.13385,-0.05864,1017.231506278,-869.57702,-0.14785,-0.06833
5823,5969,N1C=CNc(c12)c(O)c3c(c2O)cc(O)cc3,CHQAOYCDNNHQMK-UHFFFAOYSA-N,-3.328,250.2019,-41.91031,456.99368,5.59444,-848.58778,-0.12825,-0.03822,-848.63499,-0.13887,-0.0514,1395.29651171,-869.56933,-0.14862,-0.06443
5824,5970,N1C=CNc(c12)c(O)c3c(c2O)c(O)ccc3O,CHRUBFJVZIJIDT-UHFFFAOYSA-N,-2.898,229.29217,-14.926,425.16915,5.33326,-968.70597,-0.15414,-0.07259,-968.72338,-0.14764,-0.0722,1268.598841042,-4312.58159,-0.22279,-0.17208
5825,5971,N1C=CNc(c12)cc3c(c2F)cc(F)cc3F,CIFPCRXGLFHBDN-UHFFFAOYSA-N,-4.445,338.0927,-47.0721,596.20667,6.73693,-2442.3452,-0.19215,-0.12079,-2442.39875,-0.17552,-0.10826,2928.28228737,-793.30464,-0.13039,-0.0388
5826,5972,N1C=CNc(c12)c(F)c3c(c2F)c(F)ccc3,CIGTYSGFFNLDER-UHFFFAOYSA-N,-4.286,299.24812,-40.96722,535.80314,6.24121,-1818.93404,-0.1796,-0.10229,-1818.98126,-0.1664,-0.09518,2039.638932767,-869.565,-0.14919,-0.06631
5827,5973,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,CKFLYRNJESTZJS-UHFFFAOYSA-N,-0.522,232.18875,-33.6263,430.91433,5.38041,-737.99258,-0.13053,-0.04942,-738.03081,-0.14005,-0.06217,1136.737577137,-1325.69295,-0.17325,-0.11499
5828,5974,N1C=CNc(c12)cc3c(c2N)c(N)cc(N)c3N,CLJBLPKGONAMMZ-UHFFFAOYSA-N,-3.563,421.62435,-44.18518,679.25447,7.41849,-4312.56435,-0.22876,-0.16084,-4312.61306,-0.21021,-0.1448,6538.540329948,-1023.04154,-0.13114,-0.0529
5829,5975,N1C=C(F)Nc(c12)c(F)c3c(c2)cccc3F,CMJJNJXUGBGSHM-UHFFFAOYSA-N,-4.328,219.71511,-22.01476,408.7853,5.19881,-682.69066,-0.13188,-0.0535,-682.71545,-0.13824,-0.06226,1046.350274631,-872.70805,-0.12019,-0.05641
5830,5976,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,CMJPZZCXBNIVDE-UHFFFAOYSA-N,-2.83,219.12571,-15.3884,411.0952,5.21776,-770.38772,-0.14533,-0.0652,-770.40525,-0.14326,-0.06754,1011.841969909,-793.30513,-0.12661,-0.04881
5831,5977,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)c(O)c(c3)O,CRYKBSUJNLICGZ-UHFFFAOYSA-N,-3.233,326.7098,-39.62955,568.48439,6.50942,-2442.3476,-0.19116,-0.12371,-2442.3934,-0.17326,-0.11404,2990.639486048,-1325.69323,-0.1745,-0.10606
5832,5978,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)cccc3,CTAYTHDBTPBOQG-UHFFFAOYSA-N,-3.15,232.42687,-34.27151,431.121,5.38211,-737.99243,-0.12828,-0.04826,-738.03145,-0.13672,-0.0607,1130.113761911,-947.87884,-0.11591,-0.04294
5833,5979,N1C=C(N)Nc(c12)cc3c(c2)c(N)c(N)cc3N,CWMTVXXPWWHFDR-UHFFFAOYSA-N,-3.724,292.4674,-47.50331,547.24562,6.33512,-1325.68768,-0.17956,-0.11922,-1325.73457,-0.18005,-0.12056,2334.493539886,-2442.36298,-0.18965,-0.12987
5834,5980,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)ccc(C(=O)O)c3C(=O)O,DBDZYLIOPMBFOV-UHFFFAOYSA-N,-2.349,247.77333,-41.00716,451.27654,5.54752,-848.58818,-0.1279,-0.03616,-848.63382,-0.13863,-0.04952,1402.591115863,-797.56927,-0.12352,-0.04645
5835,5981,N1C=C(O)Nc(c12)cc3c(c2O)c(O)c(O)c(c3)O,DBWKMTIUDAYNTE-UHFFFAOYSA-N,-2.936,229.51619,-49.01144,424.26358,5.32583,-947.85869,-0.11567,-0.04476,-947.9149,-0.12747,-0.05574,1411.262034372,-722.41833,-0.12788,-0.04849
5836,5982,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,DCBFGGLWICCPBY-UHFFFAOYSA-N,-1.074,233.75763,-12.66279,430.5393,5.37734,-1067.85899,-0.15886,-0.07714,-1067.87361,-0.15113,-0.07569,1415.755395068,-848.60588,-0.12823,-0.03875
5837,5983,N1C=C(O)Nc(c12)c(O)c3c(c2)cccc3O,DCDGSLJWGGHKQU-UHFFFAOYSA-N,-3.506,338.07394,-66.96664,601.83996,6.78316,-1702.45808,-0.19147,-0.13307,-1702.52387,-0.18924,-0.13403,3329.502547054,-968.72106,-0.15351,-0.07218
5838,5984,N1C=CNc(c12)cc3c(c2)c(O)cc(c3)O,DCYQVBZOKIUMMW-UHFFFAOYSA-N,-3.409,225.36178,-28.6189,422.03624,5.30755,-682.69332,-0.12664,-0.05075,-682.72717,-0.13548,-0.06374,1003.708566061,-2442.37092,-0.19156,-0.12039
5839,5985,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)cc(c3)N,DEWGBCVDXMKBBB-UHFFFAOYSA-N,-3.896,231.3579,-32.39163,427.56747,5.35295,-737.99369,-0.11967,-0.03867,-738.03114,-0.12757,-0.05007,1138.095655301,-1818.95418,-0.17913,-0.10225
5840,5986,N1C=C(F)Nc(c12)c(F)c3c(c2)cc(F)cc3F,DFHWWJWYGAPBQD-UHFFFAOYSA-N,-4.411,233.47641,-14.35667,429.55487,5.36926,-1067.84733,-0.15542,-0.07404,-1067.86423,-0.14724,-0.07326,1422.380285181,-738.00784,-0.13061,-0.04976
5841,5987,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)ccc(c3)S(=O)(=O)O,DFLWIZBNBBKOOQ-UHFFFAOYSA-N,-1.097,215.63483,-14.3244,403.08839,5.15205,-770.40925,-0.14411,-0.06143,-770.426,-0.14275,-0.06694,1035.321642809,-4312.60972,-0.22696,-0.15946
5842,5988,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)ccc(c3)S(=O)(=O)O,DJQNOIDOYDGGGA-UHFFFAOYSA-N,-1.922,291.86565,-49.34296,532.82651,6.21679,-1325.69126,-0.18366,-0.12268,-1325.74078,-0.17716,-0.11866,2302.58712051,-682.70352,-0.13205,-0.05339
5843,5989,N1C=C(N)Nc(c12)cc3c(c2N)cc(N)cc3,DLPHOHAJTFIDRT-UHFFFAOYSA-N,-3.393,359.87625,-77.78083,669.60937,7.33933,-1890.83868,-0.19884,-0.14524,-1890.91675,-0.1914,-0.13942,3798.940877954,-770.40034,-0.14458,-0.06524
5844,5990,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,DNLWNCQQUCOTKU-UHFFFAOYSA-N,-0.659,317.88898,-64.02647,579.66782,6.6012,-1514.065,-0.17999,-0.12145,-1514.13094,-0.17898,-0.12664,2764.962946347,-2442.37436,-0.19044,-0.12331
5845,5991,N1C=CNc(c12)c(N)c3c(c2N)cccc3,DNODIZSYCVIKMJ-UHFFFAOYSA-N,-3.801,294.16357,-59.63519,536.05272,6.24326,-1325.65274,-0.16079,-0.10817,-1325.71687,-0.15824,-0.11603,2327.74259392,-738.00764,-0.12839,-0.04858
5846,5992,N1C(F)=C(F)Nc(c12)cc3c(c2)cccc3,DNONDWBCBZFDFN-UHFFFAOYSA-N,-4.652,332.83609,-71.29718,604.61316,6.80592,-1702.43722,-0.18219,-0.12342,-1702.51096,-0.17991,-0.12367,3421.347392106,-1325.70851,-0.17897,-0.11865
5847,5993,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,DQDOJKGVKBVMRT-UHFFFAOYSA-N,-1.19,274.90299,-46.31658,494.74021,5.90422,-1137.2865,-0.17095,-0.11055,-1137.3344,-0.16599,-0.11346,1802.267581488,-848.60682,-0.128,-0.03669
5848,5994,N1C=C(N)Nc(c12)cc3c(c2)c(N)c(N)cc3,DQJAUXDIPXRGEA-UHFFFAOYSA-N,-3.415,223.95213,-36.33865,415.46957,5.25366,-872.71136,-0.1258,-0.05426,-872.75521,-0.13259,-0.06096,1283.81132597,-947.87481,-0.11558,-0.04456
5849,5995,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3,DRIJUHYJNQKINL-UHFFFAOYSA-N,-2.291,214.50864,-29.78991,402.50825,5.14729,-722.39449,-0.12793,-0.05463,-722.42804,-0.13276,-0.06261,1030.314101492,-1067.87358,-0.15833,-0.07671
5850,5996,N1C=C(N)Nc(c12)c(N)c3c(c2)cc(N)c(N)c3N,DTQWETWHOPHOMS-UHFFFAOYSA-N,-4.096,226.57879,-13.30413,417.94485,5.27398,-968.70402,-0.15295,-0.07186,-968.71972,-0.1475,-0.07327,1295.963351853,-1702.48505,-0.1906,-0.13242
5851,5997,N1C=C(O)Nc(c12)cc3c(c2O)c(O)cc(O)c3O,DTUADYNPNQJEHO-UHFFFAOYSA-N,-3.088,240.04386,-36.50191,441.03896,5.4635,-793.29186,-0.12958,-0.03732,-793.33332,-0.13943,-0.05098,1270.326957864,-682.70756,-0.12672,-0.05113
5852,5998,N1C=C(F)Nc(c12)c(F)c3c(c2F)cc(F)cc3F,DTVSPUNSJVAOKU-UHFFFAOYSA-N,-4.909,230.28873,-46.33435,426.44209,5.34371,-947.85684,-0.12577,-0.04803,-947.91044,-0.13029,-0.05625,1394.383241678,-738.00788,-0.11964,-0.03908
5853,5999,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,DUDGUHVPAKALHO-UHFFFAOYSA-N,-2.168,394.24665,-50.05871,693.67944,7.53687,-3689.13976,-0.20885,-0.15312,-3689.1973,-0.18775,-0.14062,5203.539773268,-1067.86191,-0.1549,-0.07381
5854,6000,N1C=C(N)Nc(c12)cc3c(c2)ccc(c3)N,DUWZCLCDFMSAJX-UHFFFAOYSA-N,-2.78,349.55905,-42.47809,579.86822,6.60285,-3065.74594,-0.20759,-0.1461,-3065.79564,-0.18971,-0.13169,4268.266084316,-770.42086,-0.14376,-0.0613
5855,6001,N1C=CNc(c12)cc3c(c2)c(N)c(N)c(c3)N,DWAPTJFCVZSLQC-UHFFFAOYSA-N,-3.485,489.81786,-46.19179,728.38905,7.82172,-5559.3405,-0.2455,-0.18843,-5559.39138,-0.22896,-0.17473,9549.543533827,-1325.71255,-0.18294,-0.12212
5856,6002,N1C=CNc(c12)cc3c(c2F)c(F)c(F)c(F)c3F,DXNRDWJARUCGDA-UHFFFAOYSA-N,-4.584,244.38677,-12.55808,444.98225,5.49587,-1266.14037,-0.16515,-0.0829,-1266.15488,-0.15378,-0.07855,1711.649793914,-1890.87066,-0.19786,-0.14431
5857,6003,N1C=CNc(c12)cc3c(c2F)cccc3F,DYXDBAORFDKBLS-UHFFFAOYSA-N,-4.27,319.72626,-39.21219,563.16447,6.46576,-2442.34627,-0.18899,-0.12551,-2442.39075,-0.17007,-0.1146,3137.065862565,-1514.09055,-0.17936,-0.12104
5858,6004,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,DZFMBFRLRGDHGE-UHFFFAOYSA-N,-2.718,300.27084,-50.30496,533.97334,6.2262,-1325.69681,-0.17623,-0.11943,-1325.74629,-0.17424,-0.11967,2230.433159977,-1325.67387,-0.1602,-0.10839
5859,6005,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,FAFFLUMEJALURC-UHFFFAOYSA-N,-1.909,226.55358,-43.22181,421.75252,5.30523,-872.70446,-0.1214,-0.04562,-872.75442,-0.12864,-0.05605,1254.093161833,-1702.46228,-0.18156,-0.12293
5860,6006,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,FAQZDJGIDQKWDF-UHFFFAOYSA-N,-2.49,234.62156,-14.75303,432.62937,5.39449,-1067.85329,-0.15727,-0.07793,-1067.87028,-0.14934,-0.07557,1405.258504429,-1137.30581,-0.17046,-0.11034
5861,6007,N1C=CNc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,FAXFYZXIKCRRGZ-UHFFFAOYSA-N,-2.606,232.13631,-34.76168,430.1469,5.37412,-737.98774,-0.13006,-0.05005,-738.02892,-0.13831,-0.06245,1137.070437283,-872.72584,-0.12578,-0.05366
5862,6008,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,FBAAMKYHLHRHGT-UHFFFAOYSA-N,-2.468,231.47252,-15.96378,430.13022,5.37398,-968.6921,-0.15374,-0.07539,-968.71038,-0.14686,-0.07294,1248.324861207,-722.40804,-0.12764,-0.0546
5863,6009,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(cc3)C(=O)O,FBANTFIFKPCKNK-UHFFFAOYSA-N,-2.87,233.30211,-12.79796,429.05313,5.36514,-1067.85212,-0.15824,-0.0764,-1067.86699,-0.15067,-0.07499,1419.900833761,-968.71847,-0.1527,-0.07154
5864,6010,N1C=CNc(c12)c(O)c3c(c2O)cc(O)c(c3)O,FBXHQRBYLAAAGK-UHFFFAOYSA-N,-2.923,228.19821,-15.11002,422.09826,5.30806,-968.70087,-0.15097,-0.07047,-968.71882,-0.14464,-0.07119,1280.982946272,-793.30928,-0.12973,-0.0378
5865,6011,N1C=C(O)Nc(c12)c(O)c3c(c2)cccc3,FCGPLBLVVHYLLQ-UHFFFAOYSA-N,-3.545,293.31588,-46.04184,516.80458,6.0853,-1325.68782,-0.18504,-0.13476,-1325.73386,-0.17996,-0.13303,2313.322825043,-947.8733,-0.12545,-0.0479
5866,6012,N1C=CNc(c12)c(F)c3c(c2F)c(F)c(F)cc3,FDGGOXANUMAVJS-UHFFFAOYSA-N,-4.392,240.19409,-13.91186,440.76582,5.46126,-1166.99396,-0.16074,-0.07968,-1167.01011,-0.15035,-0.07594,1549.350763393,-3689.17761,-0.20783,-0.15179
5867,6013,N1C=C(N)Nc(c12)c(N)c3c(c2)cc(N)cc3N,FFEUTWCBGJKETM-UHFFFAOYSA-N,-3.74,213.05527,-24.75299,398.80147,5.11687,-722.41036,-0.12602,-0.04589,-722.43884,-0.13352,-0.05573,1044.974532239,-3065.77796,-0.20675,-0.14527
5868,6014,N1C=C(O)Nc(c12)cc3c(c2)c(O)c(O)c(O)c3O,FFJMTAFJUNHROZ-UHFFFAOYSA-N,-2.874,348.20124,-38.11611,586.31521,6.65576,-3065.75591,-0.20168,-0.14654,-3065.79928,-0.18119,-0.13333,4227.617410987,-5559.39662,-0.24343,-0.1865
5869,6015,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,FGRPMWHFLKJDIU-UHFFFAOYSA-N,-0.467,228.68174,-14.28771,423.47787,5.31938,-968.70577,-0.15154,-0.07171,-968.72249,-0.14517,-0.07252,1275.523286734,-1266.15697,-0.16464,-0.08228
5870,6016,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,FHCRCCZLIQJJSM-UHFFFAOYSA-N,-0.922,245.05876,-35.78402,445.62012,5.5011,-848.58561,-0.13258,-0.03999,-848.62476,-0.14343,-0.05017,1425.597443258,-2442.3713,-0.18839,-0.1251
5871,6017,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,FHNMXTJPROGPAQ-UHFFFAOYSA-N,-0.615,215.25056,-28.27384,403.77074,5.15765,-722.4074,-0.12864,-0.04749,-722.44052,-0.13424,-0.05834,1022.452912387,-1325.71809,-0.17557,-0.11901
5872,6018,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3F,FHQMSAWBUMWUFP-UHFFFAOYSA-N,-5.075,230.60992,-14.84249,427.81859,5.35501,-968.70507,-0.1528,-0.07481,-968.7222,-0.14612,-0.07397,1253.750141898,-872.7201,-0.12119,-0.04568
5873,6019,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,FNIABUAVQAWVNO-UHFFFAOYSA-N,-1.091,211.97857,-16.86501,399.92085,5.12606,-671.25576,-0.13822,-0.05939,-671.27552,-0.13761,-0.06503,896.821102122,-1067.86904,-0.1567,-0.07739
5874,6020,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)cc3C(=O)O,FPAVGGOHDPWOIY-UHFFFAOYSA-N,-2.321,235.08037,-53.84996,433.23804,5.39948,-1023.00781,-0.11263,-0.04294,-1023.06678,-0.12431,-0.05495,1545.306254267,-738.00416,-0.13018,-0.05017
5875,6021,N1C=C(O)Nc(c12)cc3c(c2)c(O)c(O)c(c3)O,FPDKJTKPAMODJM-UHFFFAOYSA-N,-3.055,221.65203,-15.4522,411.80184,5.22356,-869.55194,-0.14748,-0.06675,-869.57028,-0.14345,-0.06941,1158.162852578,-968.70765,-0.153,-0.07518
5876,6022,N1C=C(F)Nc(c12)cc3c(c2F)c(F)cc(F)c3F,FQPWVRYZWQXUKE-UHFFFAOYSA-N,-4.865,247.0203,-39.0886,450.73526,5.54308,-848.58717,-0.1263,-0.0377,-848.63239,-0.13781,-0.05104,1406.00945618,-1067.86698,-0.15777,-0.076
5877,6023,N1C=C(N)Nc(c12)cc3c(c2)c(N)ccc3N,FRPQJLKMZMNAJA-UHFFFAOYSA-N,-3.406,357.6078,-44.56849,682.19988,7.44266,-3065.766,-0.20075,-0.13241,-3065.81788,-0.18153,-0.11552,4148.270554268,-968.7143,-0.15063,-0.0702
5878,6024,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)c(F)cc3,FSTQZJHTHQJNEN-UHFFFAOYSA-N,-4.796,257.54727,-37.99315,471.70626,5.71518,-948.90255,-0.16125,-0.09886,-948.94273,-0.1586,-0.10353,1395.336226928,-1325.71025,-0.18412,-0.13379
5879,6025,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)cc3,FSVZAPATPTZNJB-UHFFFAOYSA-N,-4.995,226.57815,-43.04594,421.80548,5.30566,-872.70536,-0.12198,-0.0454,-872.75478,-0.12882,-0.05592,1254.599033162,-1167.01025,-0.16022,-0.07913
5880,6026,N1C=CNc(c12)cc3c(c2F)c(F)c(F)c(F)c3,FTOQVHVVILCAIT-UHFFFAOYSA-N,-4.522,289.17371,-35.47411,508.84739,6.01999,-1818.9277,-0.17684,-0.09621,-1818.9699,-0.16909,-0.09125,2196.942150731,-722.42327,-0.12601,-0.04594
5881,6027,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3,FWJGLLPWIMHONP-UHFFFAOYSA-N,-2.245,403.92172,-55.09607,679.69981,7.42214,-3689.15766,-0.22137,-0.15378,-3689.22106,-0.20237,-0.13684,5226.1798926,-3065.78913,-0.20073,-0.14547
5882,6028,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)c(F)c(F)c3F,FXAVIWYODGKDBX-UHFFFAOYSA-N,-5.098,359.27943,-45.69902,598.99911,6.75985,-3065.75295,-0.20545,-0.14166,-3065.80516,-0.18701,-0.12663,4193.829683536,-968.71951,-0.15117,-0.07129
5883,6029,N1C=CNc(c12)cc3c(c2O)c(O)ccc3,FXHMTCCQOJFMBS-UHFFFAOYSA-N,-3.412,301.18833,-49.31741,538.0647,6.25977,-1325.69813,-0.18484,-0.13628,-1325.74706,-0.17698,-0.13238,2190.951590378,-848.6036,-0.13252,-0.0401
5884,6030,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,FXIBZJTYTNFJHG-UHFFFAOYSA-N,-0.909,229.95072,-26.66332,424.53518,5.32806,-737.9918,-0.12919,-0.04968,-738.02381,-0.13862,-0.05981,1157.385239912,-722.41997,-0.12849,-0.04754
5885,6031,N1C=CNc(c12)cc3c(c2F)cc(F)c(F)c3F,FXLKUFBVTBSHIG-UHFFFAOYSA-N,-4.523,227.17697,-36.19734,418.93935,5.28214,-947.87189,-0.12457,-0.04246,-947.91424,-0.13147,-0.05026,1429.037659962,-968.71948,-0.15226,-0.0744
5886,6032,N1C=CNc(c12)c(N)c3c(c2N)c(N)c(N)c(c3)N,FYMYJGCFNOLTFS-UHFFFAOYSA-N,-4.184,250.5768,-47.39423,458.35142,5.60558,-848.58762,-0.12515,-0.04228,-848.64083,-0.13703,-0.05795,1391.414398738,-671.26536,-0.13798,-0.05939
5887,6033,N1C=CNc(c12)cc3c(c2)c(O)c(O)cc3,FYZJOOYULAGMBX-UHFFFAOYSA-N,-3.349,225.19516,-47.01878,419.23037,5.28453,-872.70118,-0.12121,-0.04978,-872.75448,-0.12985,-0.05947,1268.856300057,-1023.0255,-0.11243,-0.04283
5888,6034,N1C=C(F)Nc(c12)cc3c(c2F)cc(F)c(F)c3,FZGRUWGVXGQYRA-UHFFFAOYSA-N,-4.472,247.4433,-30.76086,450.10025,5.53787,-948.89787,-0.15515,-0.09555,-948.92954,-0.15626,-0.10219,1479.802776003,-869.56549,-0.14715,-0.06653
5889,6035,N1C=CNc(c12)cc3c(c2)cc(F)cc3,FZHCMGZHOJSBOG-UHFFFAOYSA-N,-4.262,220.8752,-15.14002,409.86322,5.20765,-869.55786,-0.1483,-0.0648,-869.57565,-0.1448,-0.06816,1163.496805309,-848.60456,-0.12637,-0.03845
5890,6036,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)c(O)cc3O,GDZWVTMKZPTHEL-UHFFFAOYSA-N,-3.19,251.35146,-39.89158,458.35358,5.6056,-948.88793,-0.16168,-0.10486,-948.93117,-0.15188,-0.11024,1432.32709422,-3065.79787,-0.19975,-0.13182
5891,6037,N1C=CNc(c12)cc3c(c2F)c(F)c(F)cc3,GEKSWXFKIIUYTR-UHFFFAOYSA-N,-4.415,318.6508,-58.39328,573.72228,6.55241,-1514.08798,-0.19297,-0.13408,-1514.14541,-0.18705,-0.12907,2721.811929065,-948.91868,-0.16074,-0.09868
5892,6038,N1C=C(N)Nc(c12)cc3c(c2N)c(N)cc(N)c3N,GGQVVDXALCIHQM-UHFFFAOYSA-N,-3.98,385.05844,-42.83412,642.37831,7.11585,-3689.15923,-0.22665,-0.16196,-3689.20678,-0.20864,-0.1453,5357.948459271,-872.7207,-0.12168,-0.04535
5893,6039,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,GGVQSNZXXYTYMY-UHFFFAOYSA-N,-0.711,237.248,-15.60935,439.20673,5.44847,-1067.84705,-0.15824,-0.08023,-1067.86474,-0.14946,-0.07593,1380.621357832,-1818.94883,-0.17631,-0.09607
5894,6040,N1C=C(C(=O)O)Nc(c12)cc3c(c2)ccc(c3)C(=O)O,GHKRYOVACMHLNM-UHFFFAOYSA-N,-3.487,233.86172,-36.67134,434.15561,5.40701,-737.99244,-0.12267,-0.04433,-738.03421,-0.13177,-0.05755,1125.796992453,-3689.19547,-0.22007,-0.15274
5895,6041,N1C=C(O)Nc(c12)cc3c(c2)cc(O)c(O)c3O,GHQZPBHGBAIHHU-UHFFFAOYSA-N,-3.064,232.466,-34.61464,430.26974,5.37512,-737.99318,-0.12849,-0.04932,-738.03206,-0.13779,-0.06258,1138.700211853,-3065.78522,-0.2046,-0.14086
5896,6042,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)cccc3,GIQIHQZVTOCCTP-UHFFFAOYSA-N,-1.402,216.88902,-14.88206,406.17469,5.17738,-770.40937,-0.14361,-0.06443,-770.42684,-0.1415,-0.06896,1024.334762229,-1325.72087,-0.18396,-0.13583
5897,6043,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)cc3S(=O)(=O)O,GIQNBYGJEIXVEK-UHFFFAOYSA-N,-0.543,216.05192,-34.30635,406.00601,5.176,-722.39417,-0.12654,-0.0504,-722.43342,-0.1322,-0.06006,1016.549824374,-738.00634,-0.12929,-0.04948
5898,6044,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,GIWSKFKEBGMKHV-UHFFFAOYSA-N,-0.935,223.97681,-37.50355,415.82369,5.25657,-872.71334,-0.1232,-0.0433,-872.75716,-0.13132,-0.05382,1281.110404229,-947.88819,-0.12417,-0.04276
5899,6045,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)cc(c3)C(=O)O,GIWXAKORWYLMKF-UHFFFAOYSA-N,-2.294,234.22081,-12.68661,430.83597,5.37977,-1067.85807,-0.15828,-0.07913,-1067.87274,-0.15083,-0.07755,1412.723791529,-848.60548,-0.12514,-0.04243
5900,6046,N1C=CNc(c12)c(N)c3c(c2N)cc(N)cc3,GJRCQDQJFKADOV-UHFFFAOYSA-N,-3.566,330.821,-46.6893,582.40242,6.62364,-2442.3421,-0.18942,-0.11482,-2442.39587,-0.17689,-0.10628,3029.016432469,-872.71776,-0.12097,-0.04946
5901,6047,N1C=CNc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,GLHXNWPPHJRLII-UHFFFAOYSA-N,-2.742,228.39986,-45.78846,421.99273,5.3072,-947.85291,-0.1158,-0.04843,-947.90207,-0.12578,-0.05725,1426.827163084,-948.91278,-0.15451,-0.0953
5902,6048,N1C(N)=C(N)Nc(c12)cc3c(c2N)cc(N)cc3N,GLKQPPUAUPQDHW-UHFFFAOYSA-N,-3.891,235.15317,-54.57095,433.10197,5.39837,-1023.00723,-0.11262,-0.04251,-1023.06732,-0.12414,-0.05439,1543.700060586,-869.57165,-0.14808,-0.06469
5903,6049,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)cc(c3)O,GLYNBLSLKTVTPK-UHFFFAOYSA-N,-3.07,216.03882,-34.38826,405.88252,5.17498,-722.39465,-0.12727,-0.05014,-722.43374,-0.13248,-0.06001,1017.177550682,-948.90438,-0.16101,-0.10512
5904,6050,N1C=CNc(c12)cc3c(c2C(=O)O)cccc3C(=O)O,GMFRJLIRTXTJBX-UHFFFAOYSA-N,-3.633,263.40774,-46.75979,475.45562,5.74595,-959.17711,-0.12192,-0.03738,-959.22965,-0.13713,-0.04674,1697.949971082,-1514.11272,-0.19215,-0.13337
5905,6051,N1C=CNc(c12)cc3c(c2F)c(F)ccc3F,GOEVHIPDFFJJEM-UHFFFAOYSA-N,-4.311,281.36621,-31.58418,498.52586,5.93529,-1818.93015,-0.17248,-0.10546,-1818.96679,-0.16615,-0.10134,2251.532298488,-3689.19671,-0.22537,-0.16088
5906,6052,N1C=CNc(c12)cc3c(c2)cc(C(=O)O)c(c3)C(=O)O,GREVSWCMDZANCT-UHFFFAOYSA-N,-3.611,245.17276,-26.63241,445.83354,5.50285,-948.90438,-0.16229,-0.10409,-948.93173,-0.16545,-0.1077,1509.200418873,-1067.86254,-0.15758,-0.07997
5907,6053,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,GRWXARXPGJVABQ-UHFFFAOYSA-N,-2.389,350.19075,-44.83733,588.14386,6.67076,-3065.74865,-0.19957,-0.14632,-3065.7996,-0.1822,-0.13535,4266.602625861,-738.00793,-0.12273,-0.04457
5908,6054,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,GSOPDGNRSWFMDH-UHFFFAOYSA-N,-0.565,249.74267,-41.14364,456.09737,5.58709,-848.58935,-0.12164,-0.04469,-848.63519,-0.13438,-0.05652,1400.634567537,-738.00822,-0.12857,-0.04965
5909,6055,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)c(F)cc3F,GSUUQZGRAFLIGD-UHFFFAOYSA-N,-5.569,346.15742,-41.08158,576.92394,6.57868,-3065.72786,-0.19123,-0.14097,-3065.776,-0.17302,-0.13611,4282.909891483,-770.4206,-0.14329,-0.06431
5910,6056,N1C=C(N)Nc(c12)cc3c(c2)cc(N)cc3N,GVUCWLVBSYHNJG-UHFFFAOYSA-N,-3.396,318.81952,-64.80521,586.75702,6.65938,-1514.06808,-0.1816,-0.1157,-1514.13441,-0.17857,-0.11999,2759.593313046,-722.40829,-0.12622,-0.05043
5911,6057,N1C=C(N)Nc(c12)c(N)c3c(c2)ccc(c3)N,GVUUJOSMXHSUIE-UHFFFAOYSA-N,-3.451,278.55569,-40.68754,503.37032,5.97504,-1137.30372,-0.18007,-0.13235,-1137.34525,-0.17244,-0.12948,1777.470142721,-872.72934,-0.12302,-0.04308
5912,6058,N1C=CNc(c12)cc3c(c2F)cc(F)cc3,GWUTVYAIPFPXBK-UHFFFAOYSA-N,-4.313,238.89727,-34.28763,439.02769,5.447,-793.28806,-0.11993,-0.04322,-793.32709,-0.13152,-0.05337,1279.499919407,-1067.87327,-0.15777,-0.07865
5913,6059,N1C=C(O)Nc(c12)cc3c(c2)c(O)ccc3,GWXNHNVVNZPBJD-UHFFFAOYSA-N,-3.533,219.55306,-38.47612,409.90698,5.20801,-797.54785,-0.12371,-0.0492,-797.59144,-0.13122,-0.059,1150.528800614,-2442.36904,-0.18872,-0.11446
5914,6060,N1C=CNc(c12)cc3c(c2O)cc(O)c(O)c3O,GYAHJSAWHVOJKK-UHFFFAOYSA-N,-3.14,236.2392,-14.47348,436.06423,5.42268,-1067.84717,-0.15866,-0.07891,-1067.86385,-0.15074,-0.07561,1393.71534533,-947.86887,-0.11554,-0.04816
5915,6061,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)cc(F)c3,GYJLBBGIJITKRW-UHFFFAOYSA-N,-4.869,217.30545,-16.6462,407.37237,5.18721,-770.40385,-0.14264,-0.0631,-770.42339,-0.14004,-0.06677,1019.28769432,-1023.02511,-0.11226,-0.04225
5916,6062,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)ccc3,GZBXPEUZUHEPFR-UHFFFAOYSA-N,-1.01,234.13938,-55.90683,431.33305,5.38385,-1023.00552,-0.11364,-0.04947,-1023.06614,-0.12465,-0.05822,1551.964379028,-722.40868,-0.12695,-0.0502
5917,6063,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)ccc3,HABROOLCUDJZIU-UHFFFAOYSA-N,-3.271,231.54827,-26.49586,430.75479,5.3791,-760.50512,-0.15159,-0.08326,-760.53378,-0.15303,-0.08808,1088.302874784,-959.1965,-0.12201,-0.03792
5918,6064,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)cc(O)c3O,HAECQKKZGATNKS-UHFFFAOYSA-N,-3.192,225.92108,-44.95098,421.03569,5.29934,-872.6945,-0.11961,-0.05417,-872.74286,-0.12611,-0.06312,1262.171348602,-1818.94989,-0.1721,-0.1056
5919,6066,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)cc3N,HCKIWONUWQVUSM-UHFFFAOYSA-N,-3.708,239.23983,-36.99396,439.8996,5.45415,-793.29107,-0.13104,-0.0451,-793.33367,-0.14051,-0.058,1268.289107579,-3065.78223,-0.19849,-0.14542
5920,6067,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccc3,HFZFCNQNGLFOQI-UHFFFAOYSA-N,-1.728,225.26045,-47.77364,418.9508,5.28223,-872.70105,-0.12202,-0.04846,-872.75522,-0.13045,-0.05836,1267.240825622,-848.60804,-0.12161,-0.04433
5921,6068,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)cccc3,HGPYNYVZXRDJMF-UHFFFAOYSA-N,-3.342,224.97689,-16.40337,421.02852,5.29928,-869.55798,-0.14834,-0.07054,-869.57684,-0.1435,-0.07107,1123.261708888,-3065.76038,-0.19041,-0.14037
5922,6069,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,HGXNRHDPHKYDBK-UHFFFAOYSA-N,-0.897,241.48358,-39.10773,444.2516,5.48987,-793.29331,-0.12608,-0.04282,-793.33752,-0.13711,-0.0561,1258.229828874,-1514.09203,-0.18103,-0.11543
5923,6070,N1C=C(N)Nc(c12)c(N)c3c(c2N)cc(N)c(c3)N,HHELCMMKRWKWHU-UHFFFAOYSA-N,-4.034,358.35331,-42.53482,602.80349,6.79107,-3065.74424,-0.20782,-0.14531,-3065.79327,-0.18752,-0.13205,4108.947173733,-1137.32319,-0.1793,-0.13189
5924,6071,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,HIAUPDZODNAOMV-UHFFFAOYSA-N,-0.786,251.91765,-44.73709,462.44855,5.63921,-848.58284,-0.12456,-0.0481,-848.63232,-0.13436,-0.06189,1381.278118436,-793.3053,-0.12007,-0.04295
5925,6072,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)cc3C(=O)O,HMAHWGHGLWHZON-UHFFFAOYSA-N,-2.425,396.01778,-52.97066,661.79015,7.27516,-3689.15133,-0.21697,-0.16076,-3689.21187,-0.1962,-0.14587,5223.014830121,-797.56298,-0.12345,-0.04902
5926,6073,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)cc(cc3)C(=O)O,HNJGCVXVNGABAY-UHFFFAOYSA-N,-2.935,223.58698,-33.6507,414.60415,5.24656,-872.72035,-0.12108,-0.04092,-872.75932,-0.13014,-0.05148,1287.270230003,-1067.86322,-0.1578,-0.07868
5927,6074,N1C=CNc(c12)c(N)c3c(c2N)cc(N)c(c3)N,HPKONBCEYWYEGR-UHFFFAOYSA-N,-3.36,321.03717,-38.1769,575.21903,6.56469,-2442.35741,-0.18593,-0.11537,-2442.40228,-0.16645,-0.10416,3100.548560526,-770.41596,-0.14242,-0.06304
5928,6075,N1C=C(O)Nc(c12)cc3c(c2O)cccc3O,HPNPGPMUCOZDGF-UHFFFAOYSA-N,-3.471,236.70392,-40.7778,434.60087,5.41067,-1098.18112,-0.15015,-0.04849,-1098.22917,-0.15707,-0.056,1717.400923133,-1023.02269,-0.11339,-0.04887
5929,6076,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)cc(F)c3,HQJINLRYIRRMKK-UHFFFAOYSA-N,-5.542,341.36394,-52.96381,600.22732,6.76993,-2442.34586,-0.18974,-0.11747,-2442.40634,-0.17221,-0.10685,2907.946257482,-760.51697,-0.15133,-0.08342
5930,6077,N1C=CNc(c12)cc3c(c2)c(F)c(F)cc3,HQUSJLLXVRPJTR-UHFFFAOYSA-N,-4.174,420.48381,-44.17467,707.19751,7.64781,-4312.55867,-0.22893,-0.16617,-4312.60808,-0.20499,-0.14846,6462.636983672,-872.71127,-0.11919,-0.05386
5931,6079,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cccc3,HSLLAYFIKHJAPR-UHFFFAOYSA-N,-3.962,295.03955,-43.04386,519.66295,6.10875,-1325.69677,-0.18406,-0.1341,-1325.73849,-0.1806,-0.13412,2270.959872744,-793.30826,-0.13105,-0.04542
5932,6080,N1C(O)=C(O)Nc(c12)cc3c(c2O)cc(O)cc3,HTOLJFIWMBFNMU-UHFFFAOYSA-N,-3.165,287.83211,-48.24149,525.78103,6.15896,-1325.67738,-0.17633,-0.11617,-1325.72546,-0.1758,-0.11812,2365.640400572,-872.71732,-0.12173,-0.04814
5933,6082,N1C=C(N)Nc(c12)cc3c(c2N)ccc(N)c3N,HUXFXTCUNQHSKH-UHFFFAOYSA-N,-3.743,218.75495,-33.0298,407.78432,5.19059,-797.56033,-0.12579,-0.04753,-797.59849,-0.1334,-0.05786,1155.739804156,-793.31092,-0.1262,-0.04313
5934,6083,N1C=C(O)Nc(c12)cc3c(c2O)cc(O)cc3O,HWDPSEQKTXYBGU-UHFFFAOYSA-N,-3.04,242.88477,-34.00599,441.2858,5.46553,-848.58031,-0.12724,-0.03769,-848.619,-0.13946,-0.04866,1436.231733341,-3065.77747,-0.207,-0.1444
5935,6084,N1C=C(F)Nc(c12)cc3c(c2)c(F)cc(F)c3,HWKFWHYOEHRABU-UHFFFAOYSA-N,-4.329,312.57139,-60.69198,583.20399,6.63022,-1514.06432,-0.18085,-0.11915,-1514.12618,-0.17769,-0.11649,2842.849297913,-848.60136,-0.12423,-0.04798
5936,6085,N1C=C(N)Nc(c12)c(N)c3c(c2)cc(N)c(c3)N,HYMWGHZHYXIMPX-UHFFFAOYSA-N,-3.689,277.5667,-44.08051,497.08837,5.92349,-1137.30087,-0.17194,-0.10466,-1137.34724,-0.17117,-0.10951,1822.046307319,-3689.19087,-0.21619,-0.15962
5937,6086,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,HYTVWKBGQBQSIE-UHFFFAOYSA-N,-0.839,425.25938,-52.18079,703.28979,7.61574,-4312.5565,-0.22549,-0.16605,-4312.61499,-0.20671,-0.15278,6559.287405378,-872.73509,-0.12082,-0.04077
5938,6087,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)c(N)cc3N,HZNCGHGXWBDUGC-UHFFFAOYSA-N,-3.87,251.52402,-44.59851,460.15326,5.62037,-848.58886,-0.12471,-0.04195,-848.63896,-0.13661,-0.05682,1382.41748341,-2442.38359,-0.1851,-0.11494
5939,6088,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,HZUZFVXCXOWERM-UHFFFAOYSA-N,-0.478,223.9512,-42.97314,416.20232,5.25968,-872.69886,-0.12247,-0.05838,-872.7475,-0.13041,-0.06499,1278.167677423,-1098.2004,-0.14969,-0.04822
5940,6089,N1C=CNc(c12)cc3c(c2O)c(O)c(O)c(c3)O,IAAXDXALMIFIRJ-UHFFFAOYSA-N,-3.138,232.75063,-33.48023,432.13127,5.3904,-737.99147,-0.12368,-0.04691,-738.03008,-0.13123,-0.05933,1130.537948649,-2442.37205,-0.18934,-0.11714
5941,6090,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,IAODMTSDEQAHBL-UHFFFAOYSA-N,-1.063,378.51173,-58.22397,661.01392,7.26879,-3065.75325,-0.20175,-0.13218,-3065.81973,-0.18365,-0.11843,3946.938520965,-4312.60357,-0.22705,-0.1648
5942,6091,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)c(O)c3O,IAXRRGLPQRSHQT-UHFFFAOYSA-N,-2.846,219.77379,-26.07662,408.67647,5.19791,-682.69339,-0.13464,-0.04863,-682.72421,-0.14167,-0.05875,1037.170415523,-3065.78144,-0.20086,-0.13758
5943,6092,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,IBCPLRBUVPPPIM-UHFFFAOYSA-N,-1.186,403.00238,-53.70764,710.09611,7.6716,-3689.17118,-0.21603,-0.14484,-3689.23353,-0.1958,-0.12654,5143.41095833,-1325.71957,-0.18317,-0.13328
5944,6093,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,IBMUJSLMPPOLFF-UHFFFAOYSA-N,-0.644,223.82579,-29.74334,417.97818,5.27425,-682.69076,-0.12742,-0.04719,-682.72401,-0.13371,-0.05897,1016.053003797,-1325.69846,-0.17574,-0.11574
5945,6094,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,ICRIACIOEHYUCG-UHFFFAOYSA-N,-0.825,222.43834,-41.66928,416.74877,5.26416,-797.53983,-0.12206,-0.05334,-797.58527,-0.12657,-0.06261,1120.707602307,-1702.48706,-0.19958,-0.14732
5946,6095,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cccc3C(=O)O,IDFLGIUUFYLMKN-UHFFFAOYSA-N,-2.26,224.04724,-27.858,417.94501,5.27398,-682.69597,-0.11963,-0.04073,-682.72826,-0.12763,-0.05264,1009.192827641,-797.57415,-0.12573,-0.04747
5947,6096,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,IDOWYZLWCPCKCG-UHFFFAOYSA-N,-2.759,241.47912,-14.28173,443.49635,5.48367,-1166.99347,-0.16287,-0.08322,-1167.00969,-0.15312,-0.07843,1538.038529268,-848.59781,-0.12729,-0.0382
5948,6097,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,IDVMHCVOXCMVEO-UHFFFAOYSA-N,-2.117,238.83768,-13.20394,436.62848,5.42731,-1166.99907,-0.16288,-0.08047,-1167.01436,-0.15351,-0.07736,1563.434883906,-1514.08748,-0.18035,-0.11876
5949,6098,N1C=CNc(c12)cc3c(c2O)ccc(O)c3O,IEOZHUNUALWBJX-UHFFFAOYSA-N,-3.466,226.55846,-39.65046,417.47513,5.27012,-947.87177,-0.11841,-0.04546,-947.91751,-0.13117,-0.05561,1443.973638722,-1137.3199,-0.1714,-0.10446
5950,6099,N1C=CNc(c12)c(N)c3c(c2N)c(N)c(N)cc3N,IFSBTZDWNVQXGF-UHFFFAOYSA-N,-4.194,228.58951,-30.63527,422.16275,5.30859,-737.9932,-0.13149,-0.04501,-738.02936,-0.14022,-0.05616,1153.192354424,-4312.6003,-0.22386,-0.1649
5951,6100,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,IFTHCUTXFVNVHU-UHFFFAOYSA-N,-2.801,233.58014,-36.96524,433.74452,5.40364,-737.99254,-0.12426,-0.04703,-738.03476,-0.13493,-0.06057,1125.621785269,-848.60758,-0.12468,-0.04219
5952,6101,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)ccc(c3)C(=O)O,IFUSXSOIDBYELJ-UHFFFAOYSA-N,-3.149,317.28001,-36.31159,563.37923,6.46753,-2442.34895,-0.18526,-0.12238,-2442.39016,-0.16895,-0.11381,3111.314194561,-872.71426,-0.12219,-0.05785
5953,6102,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,IGDCUBNPUMDHGA-UHFFFAOYSA-N,-0.526,417.48507,-49.7901,691.32356,7.51754,-4312.55412,-0.23543,-0.17389,-4312.60975,-0.21404,-0.15575,6633.260651621,-738.00679,-0.1237,-0.0471
5954,6103,N1C(N)=C(N)Nc(c12)cc3c(c2N)cc(N)c(c3)N,IIAOGJFPRHBFOZ-UHFFFAOYSA-N,-4.009,238.7923,-12.64395,436.15961,5.42346,-1166.99203,-0.16336,-0.0792,-1167.00653,-0.15484,-0.07579,1566.817945814,-3065.78638,-0.20103,-0.1315
5955,6104,N1C=C(O)Nc(c12)c(O)c3c(c2O)ccc(c3)O,IIMKGHDMXKSCNE-UHFFFAOYSA-N,-3.106,223.10628,-16.24384,416.24735,5.26005,-869.5577,-0.14743,-0.06807,-869.57668,-0.1427,-0.06965,1142.854026741,-682.70747,-0.13474,-0.04854
5956,6105,N1C=C(N)Nc(c12)cc3c(c2)ccc(N)c3N,IIYBIXNIMNWGBG-UHFFFAOYSA-N,-3.41,455.70909,-48.7385,722.07059,7.76987,-4935.94559,-0.23573,-0.18282,-4935.99918,-0.21408,-0.16765,7901.404172342,-3689.20939,-0.21493,-0.14402
5957,6106,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)cc3S(=O)(=O)O,IJRZYSONKNAMNL-UHFFFAOYSA-N,-0.84,318.58442,-58.2077,591.56825,6.69887,-1514.08422,-0.18691,-0.12697,-1514.1417,-0.18521,-0.12494,2766.692991722,-682.70441,-0.12748,-0.04761
5958,6107,N1C=CNc(c12)cc3c(c2N)cccc3N,IJWATFBYIIQCPO-UHFFFAOYSA-N,-3.613,289.01112,-49.68762,536.80961,6.24947,-1325.67254,-0.17737,-0.11936,-1325.72216,-0.16789,-0.11837,2313.646657668,-797.55568,-0.12145,-0.05325
5959,6108,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,IKIVLEGFXXJUDK-UHFFFAOYSA-N,-0.524,275.09032,-46.47559,495.34887,5.90921,-1137.28473,-0.16762,-0.11287,-1137.33345,-0.164,-0.11547,1808.191078817,-682.70987,-0.11962,-0.04078
5960,6109,N1C=C(N)Nc(c12)cc3c(c2)cccc3N,IKQLPVUQSRQQJL-UHFFFAOYSA-N,-3.196,236.74589,-32.702,433.86785,5.40465,-793.28682,-0.13315,-0.0429,-793.32404,-0.14206,-0.05483,1292.461015649,-1167.01084,-0.16207,-0.10063
5961,6110,N1C(O)=C(O)Nc(c12)cc3c(c2)cc(O)cc3,INIUPUJCDVKRRI-UHFFFAOYSA-N,-3.621,394.37012,-41.87649,677.12624,7.40102,-3689.16219,-0.21795,-0.15136,-3689.20872,-0.19885,-0.13547,5218.627813584,-1167.01594,-0.16225,-0.07989
5962,6111,N1C=CNc(c12)cc3c(c2)cc(N)c(c3)N,INKJIMMDTUNBMB-UHFFFAOYSA-N,-3.65,212.1598,-23.97993,396.82044,5.10061,-722.40282,-0.12964,-0.05606,-722.43045,-0.13559,-0.06305,1048.767021861,-947.88681,-0.11846,-0.04539
5963,6112,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)c(F)cc3F,INWQYYPAVPFINJ-UHFFFAOYSA-N,-5.507,389.49904,-37.37408,650.33074,7.18112,-3689.16035,-0.2182,-0.15107,-3689.20281,-0.1981,-0.13546,5256.378556854,-738.00803,-0.13162,-0.04506
5964,6113,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)cc3F,IORPURCSVQZHLG-UHFFFAOYSA-N,-5.18,318.79772,-62.59313,582.5411,6.62478,-1514.07021,-0.17824,-0.12236,-1514.13244,-0.17495,-0.12444,2748.547480467,-738.00778,-0.1244,-0.04717
5965,6114,N1C=CNc(c12)c(O)c3c(c2O)c(O)c(O)cc3O,IOWFQCKICRWBBO-UHFFFAOYSA-N,-2.754,243.94293,-41.98595,450.39457,5.54028,-793.28634,-0.12298,-0.04632,-793.33399,-0.13375,-0.06133,1245.197097764,-2442.37538,-0.18446,-0.12184
5966,6115,N1C=CNc(c12)cc3c(c2N)ccc(N)c3N,IRRUSMJDKUWACE-UHFFFAOYSA-N,-3.554,222.12285,-15.32069,413.11385,5.23433,-869.55921,-0.1477,-0.06737,-869.57732,-0.14368,-0.0697,1152.067508466,-4312.59721,-0.23385,-0.17263
5967,6116,N1C=C(N)Nc(c12)cc3c(c2)c(N)cc(c3)N,ISDCXPNCWHDSPG-UHFFFAOYSA-N,-3.394,217.95885,-16.19997,408.89815,5.19973,-770.40297,-0.14476,-0.06392,-770.42155,-0.14237,-0.06717,1014.738209553,-1167.00922,-0.1625,-0.07879
5968,6117,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,ISJDHDHVHHOVGB-UHFFFAOYSA-N,-1.092,352.6247,-31.55598,590.85454,6.69301,-3065.75448,-0.20919,-0.13983,-3065.79024,-0.19197,-0.12612,4156.674223112,-869.57136,-0.14715,-0.06785
5969,6118,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ISLVJNHUEPRTDK-UHFFFAOYSA-N,-0.526,210.73936,-16.36836,397.16533,5.10344,-671.25646,-0.13872,-0.05738,-671.27558,-0.13888,-0.06385,908.823407822,-4935.99713,-0.23354,-0.18128
5970,6119,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)c(F)ccc3F,IUJNHAUZWOXAKX-UHFFFAOYSA-N,-5.534,249.6773,-44.03667,455.16908,5.57947,-848.58531,-0.13053,-0.04857,-848.63492,-0.13961,-0.062,1403.123933633,-1514.10813,-0.18626,-0.12638
5971,6120,N1C=CNc(c12)cc3c(c2)c(F)c(F)cc3F,IUJVBEINVGEDOH-UHFFFAOYSA-N,-4.554,251.57563,-30.16404,460.88181,5.62635,-1195.51904,-0.15348,-0.08056,-1195.55405,-0.14516,-0.08242,1375.211589538,-1325.69379,-0.17661,-0.11902
5972,6121,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IWTBDYNHLPFLPO-UHFFFAOYSA-N,-0.703,361.21746,-44.93324,629.29282,7.00846,-3065.7545,-0.21639,-0.14522,-3065.80557,-0.19533,-0.1273,4091.721785041,-1137.30363,-0.16706,-0.11271
5973,6122,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)cc3C(=O)O,IWXOOYADEKCLEQ-UHFFFAOYSA-N,-2.432,235.89146,-13.85178,435.18481,5.41546,-1067.85342,-0.15718,-0.07788,-1067.86943,-0.14863,-0.07577,1394.899118723,-793.30349,-0.13324,-0.04332
5974,6123,N1C=CNc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,JAGYHDIOBIEAJZ-UHFFFAOYSA-N,-2.47,238.92185,-55.96012,437.78478,5.4368,-1098.16212,-0.11159,-0.04472,-1098.22303,-0.1231,-0.0533,1694.137594428,-3689.20213,-0.21643,-0.15018
5975,6124,N1C=C(C(=O)O)Nc(c12)cc3c(c2)ccc(C(=O)O)c3C(=O)O,JAKVHFCKEHYOPS-UHFFFAOYSA-N,-2.881,360.49075,-43.28679,616.8881,6.90666,-3065.74817,-0.20794,-0.14086,-3065.79624,-0.19302,-0.12838,4153.813360359,-722.41461,-0.12964,-0.0558
5976,6125,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)ccc3,JBCAIGYOVLQXIL-UHFFFAOYSA-N,-3.703,274.12641,-41.12303,489.43768,5.8607,-1137.29902,-0.16921,-0.10532,-1137.34067,-0.17026,-0.11036,1843.907501351,-3689.19971,-0.2166,-0.14981
5977,6126,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,JBNXWHCEQODJGG-UHFFFAOYSA-N,-0.575,319.16557,-56.21575,556.60446,6.41193,-1514.08772,-0.19839,-0.14674,-1514.14386,-0.187,-0.13912,2673.875207225,-1514.09396,-0.17762,-0.12197
5978,6127,N1C=CNc(c12)c(O)c3c(c2O)cccc3,JDAUNJHYJXQWGD-UHFFFAOYSA-N,-3.556,224.2234,-42.76336,416.34174,5.26082,-872.70452,-0.11889,-0.04316,-872.75359,-0.12946,-0.05444,1284.120680763,-793.30449,-0.12282,-0.04648
5979,6128,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,JDGVNEVYIMJGDO-UHFFFAOYSA-N,-0.528,216.7113,-32.66303,407.58827,5.18898,-722.38695,-0.12443,-0.05421,-722.42219,-0.12788,-0.06306,1014.095940257,-869.57213,-0.14733,-0.06718
5980,6129,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,JDTQBIGJKQENKW-UHFFFAOYSA-N,-2.46,350.56818,-33.74879,577.07026,6.57988,-3065.75617,-0.2064,-0.14787,-3065.79345,-0.19005,-0.13445,4313.398197183,-770.41533,-0.14432,-0.06381
5981,6130,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)cc(c3)N,JEHWSFCNLYQJMB-UHFFFAOYSA-N,-3.391,278.03003,-49.31732,501.60468,5.96055,-1137.29176,-0.17687,-0.11515,-1137.34368,-0.16683,-0.11553,1769.129335753,-3065.78813,-0.20775,-0.13856
5982,6131,N1C=CNc(c12)cc3c(c2F)c(F)cc(F)c3,JEIFNFULORUPFS-UHFFFAOYSA-N,-4.464,247.09584,-40.67771,449.93967,5.53655,-848.58779,-0.12902,-0.03537,-848.63376,-0.13905,-0.04912,1407.858802443,-671.26582,-0.13855,-0.05744
5983,6132,N1C=C(F)Nc(c12)cc3c(c2)cccc3F,JFAPMWCLRWKFPR-UHFFFAOYSA-N,-4.289,230.11091,-48.22594,426.0065,5.34014,-947.85746,-0.11918,-0.04493,-947.91271,-0.12812,-0.05497,1399.481909151,-848.6027,-0.13045,-0.04864
5984,6133,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,JGCDLHCSXMEXPT-UHFFFAOYSA-N,-0.943,214.17834,-29.01265,401.38153,5.13804,-722.40451,-0.12865,-0.05354,-722.43754,-0.13411,-0.06225,1027.454754115,-1195.53315,-0.15326,-0.08072
5985,6134,N1C=CNc(c12)cc3c(c2)c(F)ccc3,JHVZHWCZCRGJMW-UHFFFAOYSA-N,-4.026,232.63093,-49.09088,427.24963,5.35034,-1023.01456,-0.1139,-0.04594,-1023.07053,-0.12759,-0.0554,1570.326423186,-3065.78661,-0.21539,-0.14431
5986,6135,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)cc(N)cc3,JJLUJIVLDSTPHH-UHFFFAOYSA-N,-3.738,221.77131,-43.63109,415.30436,5.25231,-797.54705,-0.12308,-0.05052,-797.59704,-0.13002,-0.06028,1126.775410953,-1067.86815,-0.15672,-0.07744
5987,6136,N1C=CNc(c12)cc3c(c2)cc(cc3)S(=O)(=O)O,JKWPTKPFTGQCKN-UHFFFAOYSA-N,-3.717,224.3568,-40.16795,416.51919,5.26228,-872.70789,-0.11946,-0.04623,-872.75332,-0.12913,-0.0563,1278.211276018,-1098.17938,-0.11134,-0.04543
5988,6137,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,JNYCLUHJTOXSHD-UHFFFAOYSA-N,-0.853,223.36696,-37.32505,414.20305,5.24327,-872.71608,-0.12151,-0.04336,-872.75946,-0.13214,-0.05474,1293.624142585,-3065.78115,-0.20692,-0.14004
5989,6138,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)c(F)c(F)c3,JOMIGMAXVALTSS-UHFFFAOYSA-N,-4.99,249.64728,-40.94804,456.73658,5.59233,-848.58583,-0.12426,-0.04688,-848.63155,-0.13411,-0.0581,1389.714852035,-1137.31727,-0.16865,-0.10505
5990,6139,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)c(c3)O,JONGKTUKDSLVRF-UHFFFAOYSA-N,-2.994,226.91477,-47.44196,422.54307,5.31171,-872.69328,-0.11933,-0.04713,-872.74615,-0.12692,-0.05898,1260.468723378,-1514.11366,-0.19743,-0.14594
5991,6140,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,JPPULCOVWQVBEF-UHFFFAOYSA-N,-0.801,233.275,-47.11507,429.11667,5.36566,-1023.01405,-0.11933,-0.04834,-1023.06862,-0.12772,-0.05147,1551.451229346,-872.72074,-0.11869,-0.04291
5992,6141,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)ccc3,JPQFKMFNPOXRGL-UHFFFAOYSA-N,-3.064,215.83626,-29.59005,405.376,5.17083,-722.40757,-0.12729,-0.04822,-722.44197,-0.13185,-0.05777,1010.537200648,-722.40041,-0.12373,-0.05427
5993,6142,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,JPSSQCOJZOYIHA-UHFFFAOYSA-N,-2.273,231.03459,-14.05309,428.86708,5.36361,-968.69673,-0.15474,-0.07603,-968.7128,-0.14859,-0.07459,1257.291072014,-3065.78778,-0.20565,-0.14712
5994,6143,N1C=C(O)Nc(c12)cc3c(c2O)c(O)ccc3O,JSGFNQZGKZYMOQ-UHFFFAOYSA-N,-3.143,220.26877,-39.54312,411.5954,5.22187,-797.54727,-0.12468,-0.05404,-797.59196,-0.13105,-0.06243,1138.160959213,-1137.31135,-0.17621,-0.1151
5995,6144,N1C(O)=C(O)Nc(c12)cc3c(c2)cccc3,JSIBZPKRGLCNGI-UHFFFAOYSA-N,-3.448,367.39498,-47.43193,654.68908,7.21689,-3065.75324,-0.20756,-0.14176,-3065.80632,-0.18606,-0.12603,4002.241678896,-848.60575,-0.1291,-0.03572
5996,6145,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,JTPCSJYJZDCZDD-UHFFFAOYSA-N,-0.875,275.15343,-38.21982,496.47006,5.91842,-1137.30068,-0.17598,-0.12942,-1137.3388,-0.17113,-0.12884,1816.591899658,-947.87389,-0.11899,-0.04465
5997,6146,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cc(C(=O)O)c(c3)C(=O)O,JUHYUDDPDWFZPD-UHFFFAOYSA-N,-2.773,396.43245,-45.93113,673.06149,7.36766,-3689.16217,-0.21702,-0.15971,-3689.21373,-0.1941,-0.14304,5194.634477037,-722.41773,-0.12851,-0.05334
5998,6147,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)c(N)cc3N,JVGUIXKTSSQNHQ-UHFFFAOYSA-N,-3.995,229.78084,-14.39019,426.53771,5.3445,-968.71208,-0.15431,-0.07415,-968.72848,-0.14797,-0.07384,1262.603287977,-1023.0321,-0.11377,-0.04544
5999,6148,N1C=C(O)Nc(c12)cc3c(c2O)cc(O)c(O)c3O,JVLHECPIAWYKTI-UHFFFAOYSA-N,-3.011,318.51534,-58.21775,590.34505,6.68883,-1514.0842,-0.18637,-0.12637,-1514.14166,-0.18474,-0.12596,2763.488520863,-797.56228,-0.12283,-0.05047
6000,6149,N1C=CNc(c12)cc3c(c2O)cc(O)cc3,JVQSBBDRMOJCCT-UHFFFAOYSA-N,-3.467,228.62022,-11.01175,423.26333,5.31762,-968.69318,-0.15547,-0.07349,-968.70576,-0.1508,-0.07372,1286.408024561,-872.72291,-0.11927,-0.04608
6001,6150,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)cc(O)c3O,JVXGMTANISQHNY-UHFFFAOYSA-N,-2.763,249.74961,-43.0959,450.19834,5.53867,-903.87297,-0.1261,-0.03233,-903.91928,-0.13856,-0.04257,1577.126446185,-872.73125,-0.12153,-0.04341
6002,6151,N1C=C(O)Nc(c12)cc3c(c2)c(O)cc(c3)O,JWIMFZOWEPOXBZ-UHFFFAOYSA-N,-3.445,396.5461,-54.28394,690.41611,7.51009,-3689.15242,-0.21409,-0.15064,-3689.21604,-0.19204,-0.13653,5167.674745943,-848.60496,-0.12417,-0.04685
6003,6152,N1C=C(O)Nc(c12)cc3c(c2O)c(O)c(O)cc3,JWMATALLNWYMBO-UHFFFAOYSA-N,-3.055,409.06674,-54.16317,717.90135,7.73565,-3689.16577,-0.21553,-0.14472,-3689.22688,-0.19455,-0.12667,5064.801601588,-872.71007,-0.11887,-0.0471
6004,6153,N1C=CNc(c12)cc3c(c2O)c(O)c(O)cc3O,JWTGVKBSSPQOLO-UHFFFAOYSA-N,-3.1,230.31239,-16.08843,428.24609,5.35852,-968.70503,-0.15285,-0.0748,-968.7235,-0.14593,-0.07341,1256.44589546,-1023.03166,-0.11891,-0.0484
6005,6154,N1C=C(N)Nc(c12)cc3c(c2)c(N)c(N)c(N)c3N,JXKKQQHWGQOSSR-UHFFFAOYSA-N,-4.132,240.56979,-41.69962,442.33445,5.47414,-793.29113,-0.1259,-0.0433,-793.33825,-0.13706,-0.05723,1266.312287486,-722.41948,-0.12715,-0.04818
6006,6155,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)ccc3O,JYHPGHMJWIGCCD-UHFFFAOYSA-N,-3.165,248.48927,-40.95255,453.96034,5.56955,-848.58441,-0.1284,-0.03968,-848.63086,-0.13832,-0.05396,1407.668733307,-968.71199,-0.15387,-0.07586
6007,6156,N1C=C(O)Nc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,JYLMKVLMUGSNOS-UHFFFAOYSA-N,-2.8,359.73386,-74.2712,656.22158,7.22946,-1890.85069,-0.20212,-0.14952,-1890.92461,-0.1968,-0.1444,3812.745544969,-797.56192,-0.12439,-0.05381
6008,6157,N1C=CNc(c12)cc3c(c2)cc(O)c(c3)O,KAEMBSOQQBLJQJ-UHFFFAOYSA-N,-3.465,236.07539,-15.4412,436.7727,5.42849,-1067.84746,-0.15597,-0.0773,-1067.86533,-0.14679,-0.07378,1391.260504095,-3065.78588,-0.20675,-0.14105
6009,6158,N1C(F)=C(F)Nc(c12)cc3c(c2F)cc(F)cc3,KAGXNBRVIOYAEQ-UHFFFAOYSA-N,-4.782,239.52121,-34.48467,439.33196,5.4495,-793.28571,-0.13444,-0.05373,-793.3256,-0.14089,-0.06575,1285.430202766,-1137.32079,-0.17513,-0.12885
6010,6159,N1C=C(O)Nc(c12)cc3c(c2O)cc(O)cc3,KARBDPLJRMUHHG-UHFFFAOYSA-N,-3.49,338.33088,-73.64436,628.88162,7.00509,-1702.44393,-0.1817,-0.12634,-1702.51826,-0.17852,-0.12893,3284.789555501,-3689.20091,-0.21589,-0.15852
6011,6160,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,KBXHKEHJINHVQN-UHFFFAOYSA-N,-0.855,327.01561,-41.20384,588.13787,6.67071,-2442.33805,-0.19023,-0.11947,-2442.38549,-0.18106,-0.11155,3095.061521817,-968.72596,-0.15374,-0.07371
6012,6161,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)ccc3,KCLQQWLMPNWQSD-UHFFFAOYSA-N,-2.752,270.72879,-49.2453,486.36944,5.83552,-1137.26965,-0.16444,-0.10888,-1137.32289,-0.15559,-0.11387,1863.506554605,-1514.10788,-0.18573,-0.12581
6013,6162,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,KEMNFSPYMIJNRW-UHFFFAOYSA-N,-0.573,335.96168,-48.8983,581.62983,6.6173,-2442.34361,-0.19257,-0.11474,-2442.40085,-0.17667,-0.10276,2957.726246007,-968.70814,-0.15476,-0.07333
6014,6163,N1C=C(F)Nc(c12)cc3c(c2F)cc(F)cc3F,KFERQTYVZCXTEV-UHFFFAOYSA-N,-4.429,368.73388,-49.81955,641.17617,7.10599,-3065.75569,-0.20221,-0.14255,-3065.81265,-0.18212,-0.12934,3965.916905471,-903.89166,-0.12603,-0.03298
6015,6164,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,KGKXDFVYAAPSQF-UHFFFAOYSA-N,-2.499,223.43081,-38.05896,414.15205,5.24285,-872.71543,-0.12108,-0.04369,-872.75991,-0.13171,-0.05487,1292.015290131,-3689.19099,-0.21269,-0.14959
6016,6165,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)cccc3,KHWHYYYEOAXLGK-UHFFFAOYSA-N,-4.942,242.4482,-40.45324,446.74555,5.51034,-793.28727,-0.12721,-0.04824,-793.33231,-0.13735,-0.06317,1259.399972758,-3689.20491,-0.21389,-0.14334
6017,6166,N1C=CNc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,KHZADXOXSARXEJ-UHFFFAOYSA-N,-4.302,224.84861,-43.96489,417.75636,5.27243,-872.70222,-0.12084,-0.04968,-872.75202,-0.12946,-0.05947,1270.996574563,-968.72009,-0.15245,-0.07449
6018,6167,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,KHZDUEWUSJOXIP-UHFFFAOYSA-N,-0.52,225.45799,-44.69524,419.39681,5.28589,-872.70243,-0.12074,-0.05096,-872.75309,-0.12811,-0.05946,1258.847383574,-793.30861,-0.12601,-0.04335
6019,6168,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)cc3S(=O)(=O)O,KITULWXEYBTCOX-UHFFFAOYSA-N,-0.541,233.01261,-12.90023,428.34109,5.3593,-1067.85317,-0.1562,-0.07519,-1067.86834,-0.1485,-0.07506,1426.003504734,-848.60197,-0.12841,-0.04008
6020,6169,N1C=C(F)Nc(c12)cc3c(c2)c(F)cc(F)c3F,KJFSRTXGJTVLIP-UHFFFAOYSA-N,-4.409,242.96792,-15.01047,447.7267,5.51839,-1166.98839,-0.16087,-0.08326,-1167.00553,-0.15006,-0.0769,1519.296058294,-1890.8824,-0.20125,-0.14854
6021,6170,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)cc(c3)N,KJLPFHYKCOZQPE-UHFFFAOYSA-N,-3.753,298.55816,-45.7727,528.54442,6.18164,-1325.70087,-0.18755,-0.1371,-1325.7458,-0.1812,-0.13424,2229.34596964,-1067.86185,-0.15552,-0.07692
6022,6171,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)ccc3N,KJYULXXEVLLDJX-UHFFFAOYSA-N,-3.866,223.78483,-16.38483,417.57667,5.27095,-869.55719,-0.14946,-0.06895,-869.57589,-0.14491,-0.06999,1135.282682276,-793.30204,-0.13432,-0.05375
6023,6172,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,KMOOFPJPARNPNQ-UHFFFAOYSA-N,-1.907,223.85155,-16.28858,417.63902,5.27147,-869.55192,-0.14622,-0.06724,-869.57112,-0.14117,-0.06873,1136.794611423,-1702.47123,-0.1812,-0.12601
6024,6173,N1C=C(F)Nc(c12)cc3c(c2)c(F)c(F)c(F)c3F,KPGYTZNTBYDMAC-UHFFFAOYSA-N,-4.862,312.56108,-34.21777,552.63575,6.37936,-2442.34373,-0.19272,-0.12845,-2442.38215,-0.17965,-0.11818,3219.339119064,-2442.36427,-0.18947,-0.11919
6025,6174,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)cccc3,KQGSTXJOVKNVPY-UHFFFAOYSA-N,-3.217,221.18667,-41.58907,413.36214,5.23637,-797.54632,-0.12466,-0.04703,-797.5943,-0.13203,-0.05854,1138.628593102,-1137.28899,-0.1639,-0.10879
6026,6175,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,KSAQXWLHVYIHBZ-UHFFFAOYSA-N,-2.159,273.58597,-26.6992,481.03219,5.79172,-1818.93317,-0.17457,-0.10828,-1818.96359,-0.16326,-0.10345,2311.457648226,-2442.3696,-0.19188,-0.11435
6027,6176,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccc3,KSJMUVACEPQPRH-UHFFFAOYSA-N,-0.903,398.20873,-53.31966,691.26941,7.51709,-3689.15294,-0.21231,-0.15182,-3689.21465,-0.1905,-0.13703,5150.894406834,-3065.78957,-0.20169,-0.14135
6028,6177,N1C=CNc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,KSZUNEYICXFROE-UHFFFAOYSA-N,-3.136,341.82606,-65.85448,591.16703,6.69557,-1702.46889,-0.19437,-0.14329,-1702.53512,-0.18781,-0.13874,3196.839270811,-872.73085,-0.12099,-0.04367
6029,6178,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)cc(cc3)S(=O)(=O)O,KTQHOVMRTXVGGS-UHFFFAOYSA-N,-1.096,314.47459,-56.74982,572.35525,6.54119,-1514.07548,-0.18708,-0.12508,-1514.13071,-0.18624,-0.12639,2789.298772787,-793.30521,-0.12714,-0.0486
6030,6179,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,KTZRUMPBAKALDA-UHFFFAOYSA-N,-0.91,267.0355,-44.04225,473.99147,5.73394,-1137.27575,-0.16533,-0.10761,-1137.32261,-0.16323,-0.11294,1919.870257216,-872.71809,-0.12058,-0.04929
6031,6180,N1C=CNc(c12)cc3c(c2O)c(O)cc(O)c3O,KUBXSFGMERMMLT-UHFFFAOYSA-N,-3.138,248.55596,-43.94714,454.14185,5.57104,-848.59094,-0.12699,-0.03883,-848.63997,-0.13763,-0.05236,1396.74897177,-872.71789,-0.1206,-0.05065
6032,6181,N1C(N)=C(N)Nc(c12)cc3c(c2N)cc(N)cc3,KUOLHICGQLHBNK-UHFFFAOYSA-N,-3.404,293.52987,-51.44034,516.79964,6.08526,-1325.67653,-0.17759,-0.11868,-1325.72868,-0.17408,-0.12084,2294.99259441,-1067.86725,-0.156,-0.07473
6033,6182,N1C=C(O)Nc(c12)cc3c(c2O)ccc(O)c3O,KXEIURNCRJJYNC-UHFFFAOYSA-N,-3.104,240.07967,-34.4791,441.3542,5.46609,-793.28727,-0.13202,-0.04242,-793.3259,-0.13947,-0.05652,1277.035312949,-1167.004,-0.16032,-0.08281
6034,6183,N1C=C(O)Nc(c12)cc3c(c2O)cc(O)c(c3)O,KXMDUYZJAUSZMB-UHFFFAOYSA-N,-3.073,230.69042,-32.05725,426.39157,5.3433,-737.99516,-0.12539,-0.04242,-738.03215,-0.1348,-0.05395,1142.289647875,-1325.72399,-0.18668,-0.13632
6035,6184,N1C=CNc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3,KYIKCIVDVJTGNB-UHFFFAOYSA-N,-4.566,218.83536,-34.68522,407.96223,5.19205,-797.56289,-0.12323,-0.0476,-797.60284,-0.13183,-0.05693,1156.70901989,-869.57143,-0.14901,-0.06876
6036,6185,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)c(F)c(F)c3F,KYYDOQFPVBPAAU-UHFFFAOYSA-N,-5.589,234.55617,-14.85814,432.49393,5.39338,-1067.85362,-0.15792,-0.07702,-1067.8707,-0.14985,-0.0749,1406.557648383,-869.56528,-0.14596,-0.06703
6037,6186,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)ccc(c3)C(=O)O,LBDHYQCHNQCUNN-UHFFFAOYSA-N,-2.294,231.04822,-16.19078,429.75518,5.3709,-968.70037,-0.15186,-0.07365,-968.71916,-0.14458,-0.07195,1249.165927277,-2442.36902,-0.19218,-0.12798
6038,6187,N1C=C(F)Nc(c12)cc3c(c2)c(F)ccc3F,LCCXPWZHGLDURU-UHFFFAOYSA-N,-4.176,228.07743,-14.73341,421.7238,5.30499,-968.70488,-0.15428,-0.07122,-968.72192,-0.14847,-0.07162,1280.588736603,-797.56206,-0.12441,-0.04705
6039,6188,N1C=CNc(c12)cc3c(c2)c(F)c(F)c(F)c3,LDGSRKUBRLKKIZ-UHFFFAOYSA-N,-4.311,379.7996,-84.7108,669.04374,7.33469,-2079.22309,-0.20145,-0.149,-2079.30823,-0.19865,-0.14531,4448.459902585,-1818.95277,-0.1743,-0.1081
6040,6189,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,LGPWBJDMFDDVDE-UHFFFAOYSA-N,-0.816,356.67521,-42.92788,604.47235,6.80477,-3065.75148,-0.21483,-0.14813,-3065.79976,-0.19681,-0.1327,4152.673461906,-3689.19142,-0.21144,-0.15053
6041,6190,N1C=C(O)Nc(c12)cc3c(c2)c(O)ccc3O,LGZNFJFVLMBCSR-UHFFFAOYSA-N,-3.523,238.43551,-35.49103,438.20434,5.44024,-793.28839,-0.13017,-0.04045,-793.32897,-0.13931,-0.05315,1281.825824017,-1702.49681,-0.19346,-0.14247
6042,6191,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,LIVHHSFUBKFCJY-UHFFFAOYSA-N,-1.772,211.62355,-19.27259,396.72478,5.09983,-627.39571,-0.13755,-0.05457,-627.41822,-0.14274,-0.06389,920.18575293,-1514.10002,-0.18641,-0.12449
6043,6192,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,LLUQOGOVOMZQQB-UHFFFAOYSA-N,-0.478,321.60094,-58.63225,567.64676,6.50255,-1514.07966,-0.18815,-0.1385,-1514.13849,-0.18092,-0.13457,2672.006649712,-1137.29384,-0.16479,-0.10758
6044,6193,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,LNMOJOHCGZFZCP-UHFFFAOYSA-N,-2.112,327.72831,-34.37318,573.7931,6.55299,-2442.34924,-0.19055,-0.12312,-2442.38777,-0.17589,-0.11263,3017.42895358,-848.60918,-0.12707,-0.03935
6045,6194,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,LNUAKHNGNKXKOV-UHFFFAOYSA-N,-2.445,217.07018,-13.75099,406.2125,5.17769,-770.40032,-0.14538,-0.06341,-770.41625,-0.14384,-0.06793,1027.653168757,-1325.69896,-0.17701,-0.11835
6046,6195,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,LNXIKJWRXIBVKY-UHFFFAOYSA-N,-2.921,218.53215,-16.998,409.8396,5.20746,-770.40384,-0.14173,-0.06366,-770.42383,-0.13854,-0.06696,1007.203896955,-793.30445,-0.1319,-0.04309
6047,6196,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)c(N)c(c3)N,LNZDDNHAPBNTOG-UHFFFAOYSA-N,-3.978,298.57949,-55.31804,534.92153,6.23398,-1325.68583,-0.17802,-0.10832,-1325.74309,-0.17436,-0.11028,2275.031470631,-738.00952,-0.12567,-0.0425
6048,6197,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(cc3)C(=O)O,LOESWFXPUQRSNT-UHFFFAOYSA-N,-2.32,225.18285,-43.84032,419.45678,5.28638,-872.69521,-0.11886,-0.04855,-872.74275,-0.12662,-0.05906,1275.07392932,-797.57699,-0.12318,-0.04745
6049,6198,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)ccc3,LPDQVZYOVNQZKG-UHFFFAOYSA-N,-3.451,232.5653,-49.0774,427.22081,5.3501,-1023.01524,-0.11564,-0.04347,-1023.07119,-0.12891,-0.05318,1570.356893035,-1067.86904,-0.15732,-0.07653
6050,6199,N1C=CNc(c12)cc3c(c2N)cc(N)c(c3)N,LQGVVTTYTOGMFK-UHFFFAOYSA-N,-3.497,250.07474,-35.68992,457.3148,5.59708,-948.89158,-0.15164,-0.10576,-948.92909,-0.15261,-0.11529,1457.347027703,-968.71423,-0.1514,-0.07341
6051,6200,N1C=CNc(c12)cc3c(c2O)c(O)cc(c3)O,LQSOJVNLMHENBZ-UHFFFAOYSA-N,-3.484,336.72451,-63.67211,598.80686,6.75827,-1702.4664,-0.19568,-0.1451,-1702.52792,-0.19048,-0.14107,3247.57874002,-968.72021,-0.15371,-0.07098
6052,6201,N1C=C(F)Nc(c12)cc3c(c2F)c(F)c(F)cc3F,LRPFHKDSKGRTTQ-UHFFFAOYSA-N,-4.902,299.03611,-51.43939,532.8859,6.21727,-1325.68958,-0.19275,-0.14405,-1325.74224,-0.17837,-0.13552,2175.924405456,-2079.2563,-0.20051,-0.14795
6053,6202,N1C=C(F)Nc(c12)cc3c(c2)c(F)c(F)c(F)c3,LTCHDCQORPWGGK-UHFFFAOYSA-N,-4.63,247.26962,-39.16583,451.49986,5.54936,-848.58549,-0.12933,-0.04018,-848.63043,-0.14015,-0.0532,1407.252392978,-3065.78528,-0.21387,-0.14715
6054,6203,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)ccc3F,LUGIYSRBWBLXNA-UHFFFAOYSA-N,-4.421,236.3242,-28.4874,432.77785,5.39571,-793.28621,-0.13239,-0.04479,-793.3181,-0.14149,-0.05477,1296.179528737,-793.30528,-0.13035,-0.0408
6055,6204,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,LUMNPSFVOYAQMF-UHFFFAOYSA-N,-1.865,227.27551,-23.3862,418.3952,5.27767,-737.98941,-0.12986,-0.04628,-738.01637,-0.13846,-0.05547,1173.685888744,-627.4074,-0.13766,-0.05463
6056,6205,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,LUQXKOVVPRCRDS-UHFFFAOYSA-N,-0.717,332.48575,-35.94142,581.23783,6.61409,-2442.35055,-0.19788,-0.12618,-2442.39103,-0.18097,-0.11334,2929.389661721,-1514.10517,-0.18722,-0.13782
6057,6206,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)ccc3N,LVSCSTKNLBMEKZ-UHFFFAOYSA-N,-3.632,405.82628,-54.26023,668.82392,7.33289,-3689.15786,-0.22019,-0.15397,-3689.21891,-0.20073,-0.13771,5208.272709259,-2442.37624,-0.18944,-0.12205
6058,6207,N1C=CNc(c12)cc3c(c2N)cccc3,LWNKUXVPBFJCCJ-UHFFFAOYSA-N,-3.56,272.535,-41.81328,489.47041,5.86097,-1137.28925,-0.16778,-0.10886,-1137.33174,-0.16613,-0.11066,1874.160072187,-770.41257,-0.14486,-0.06339
6059,6208,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)cc3C(=O)O,LXOBLWUUYBKHSI-UHFFFAOYSA-N,-2.264,238.88828,-52.76081,438.03626,5.43886,-1098.16501,-0.11594,-0.04182,-1098.22274,-0.12387,-0.05143,1687.363341911,-770.41562,-0.14159,-0.06355
6060,6209,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3,LXRQRWKWIXVJMZ-UHFFFAOYSA-N,-1.157,331.14481,-41.20761,605.19377,6.81069,-2442.35792,-0.19404,-0.11895,-2442.40504,-0.17219,-0.10573,2918.588884835,-1325.70688,-0.17754,-0.10821
6061,6210,N1C=C(F)Nc(c12)c(F)c3c(c2)cccc3,LYEUUGGAFBUZGB-UHFFFAOYSA-N,-4.487,209.99486,-23.4243,395.82768,5.09247,-647.25321,-0.13094,-0.04835,-647.28076,-0.13558,-0.05869,910.416587358,-872.71216,-0.11849,-0.04833
6062,6211,N1C=CNc(c12)cc3c(c2)cc(F)c(F)c3,LZMYTUAFJMPMCB-UHFFFAOYSA-N,-4.429,297.45274,-58.66927,528.96244,6.18507,-1325.67191,-0.17892,-0.11842,-1325.73353,-0.16995,-0.11929,2232.482890373,-1023.03284,-0.11553,-0.04297
6063,6212,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)cc3C(=O)O,MABSHCMRYDWXCW-UHFFFAOYSA-N,-2.289,258.68466,-48.04267,468.83562,5.69163,-903.8852,-0.1273,-0.04389,-903.94026,-0.13832,-0.0566,1532.273929888,-948.90724,-0.15115,-0.10591
6064,6213,N1C(O)=C(O)Nc(c12)cc3c(c2O)cccc3O,MAGROLXZKVVKEQ-UHFFFAOYSA-N,-3.309,254.17829,-35.96526,464.96119,5.65983,-948.90037,-0.15872,-0.0933,-948.93803,-0.15913,-0.10023,1430.378998464,-1702.49488,-0.19462,-0.14422
6065,6214,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)cc3O,MARVIMNFIGHAEH-UHFFFAOYSA-N,-2.766,227.54757,-26.18367,422.09193,5.30801,-760.496,-0.14266,-0.0829,-760.52442,-0.14352,-0.09469,1109.174951932,-1325.7138,-0.19164,-0.14343
6066,6215,N1C=CNc(c12)cc3c(c2)c(C(=O)O)ccc3C(=O)O,MDOZYLFZYXPPHY-UHFFFAOYSA-N,-3.458,251.71573,-29.90684,460.24302,5.62111,-948.90364,-0.16006,-0.10618,-948.93368,-0.16081,-0.1095,1458.023190951,-848.60299,-0.12942,-0.04025
6067,6216,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,MDUXDFGAWIAKNV-UHFFFAOYSA-N,-1.939,315.9628,-54.28299,564.66803,6.4781,-1514.08073,-0.18954,-0.13817,-1514.13357,-0.18461,-0.13571,2757.366562208,-793.30394,-0.13244,-0.04455
6068,6217,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)cc(C(=O)O)c(c3)C(=O)O,MEQCHGPRDXHXBZ-UHFFFAOYSA-N,-2.315,245.79151,-33.65551,446.73366,5.51024,-948.88726,-0.15567,-0.08899,-948.92331,-0.15506,-0.09422,1522.489638048,-738.00405,-0.13003,-0.0461
6069,6218,N1C=C(N)Nc(c12)cc3c(c2N)c(N)c(N)cc3N,MGGTXNLGQKWYKH-UHFFFAOYSA-N,-3.988,230.00251,-28.76837,424.8877,5.33096,-737.99305,-0.13375,-0.04375,-738.02571,-0.14061,-0.05598,1155.579241943,-2442.37763,-0.19674,-0.12514
6070,6219,N1C=CNc(c12)c(N)c3c(c2N)c(N)c(N)cc3,MGHSSMYPCUEOQP-UHFFFAOYSA-N,-3.599,255.57463,-43.45952,462.31468,5.63811,-903.88503,-0.12944,-0.03825,-903.93271,-0.13889,-0.05022,1546.368388865,-3689.19611,-0.21888,-0.1529
6071,6220,N1C=CNc(c12)c(N)c3c(c2N)c(N)ccc3,MGHXDZQRTXWZGS-UHFFFAOYSA-N,-3.568,213.25738,-23.88254,399.88633,5.12577,-627.39458,-0.12841,-0.04455,-627.42167,-0.13322,-0.05462,909.591714875,-1137.30735,-0.16738,-0.10852
6072,6221,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cc(cc3)S(=O)(=O)O,MHBNFNQUQKTXPJ-UHFFFAOYSA-N,-1.137,268.35706,-42.61059,489.09803,5.85792,-1137.2826,-0.16264,-0.1077,-1137.32645,-0.16196,-0.11547,1907.229564381,-1098.18249,-0.11546,-0.04212
6073,6222,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,MIGXCCABWQDGGE-UHFFFAOYSA-N,-0.574,351.88185,-43.00797,595.54713,6.73152,-3065.74738,-0.1954,-0.13767,-3065.79751,-0.17616,-0.12967,4202.779606934,-2442.38531,-0.19339,-0.11845
6074,6223,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3,MIMPXXNPIUVDKF-UHFFFAOYSA-N,-2.986,234.99507,-14.25767,432.80567,5.39594,-1067.84657,-0.15917,-0.07713,-1067.86282,-0.15182,-0.07456,1406.926033297,-647.26402,-0.1309,-0.04852
6075,6224,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)c(O)c(O)c3O,MJEZSKMMAZLNOS-UHFFFAOYSA-N,-2.922,296.06985,-49.02438,526.17769,6.16222,-1325.68375,-0.18469,-0.13848,-1325.73316,-0.17628,-0.13307,2217.721676421,-1325.69509,-0.1783,-0.11817
6076,6225,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,MKNGQSRTBLRODK-UHFFFAOYSA-N,-1.124,222.71842,-38.66158,413.26054,5.23553,-872.70554,-0.12176,-0.04873,-872.74923,-0.13118,-0.05694,1297.419847382,-903.9044,-0.12717,-0.04364
6077,6226,N1C=CNc(c12)cc3c(c2)c(O)ccc3,MMNDNGLWIBRXPO-UHFFFAOYSA-N,-3.553,313.49295,-52.16371,553.93113,6.38999,-1514.07605,-0.1913,-0.14224,-1514.12749,-0.18771,-0.13912,2808.414650943,-948.91642,-0.15829,-0.09329
6078,6227,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,MMQHYAFHGOUKDT-UHFFFAOYSA-N,-2.332,367.26512,-43.60172,620.10406,6.93305,-3065.7563,-0.20638,-0.13672,-3065.80663,-0.18731,-0.1208,3990.860001858,-760.50834,-0.14224,-0.08305
6079,6228,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)cc(N)c(c3)N,MMRNFZLYSMSVLU-UHFFFAOYSA-N,-3.458,232.68866,-16.34186,433.06342,5.39805,-968.69298,-0.15284,-0.0757,-968.71177,-0.14539,-0.07281,1234.527707892,-948.91932,-0.15975,-0.10595
6080,6229,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cccc3C(=O)O,MNZVJDITVWYTKA-UHFFFAOYSA-N,-3.373,230.74121,-15.77281,428.57443,5.36121,-968.69813,-0.15465,-0.07493,-968.71594,-0.14829,-0.07302,1256.024472665,-1514.10557,-0.18854,-0.13723
6081,6230,N1C=CNc(c12)cc3c(c2)c(C(=O)O)ccc3,MOELSIMLMGKTQC-UHFFFAOYSA-N,-3.745,335.95598,-67.78128,613.90923,6.88221,-1702.45655,-0.1895,-0.13541,-1702.52318,-0.18818,-0.13603,3329.914487029,-948.9018,-0.15536,-0.08889
6082,6231,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cccc3,MOPXNPSBYKONKY-UHFFFAOYSA-N,-3.344,221.69015,-31.1819,411.79392,5.2235,-682.68385,-0.12505,-0.0398,-682.7182,-0.13188,-0.05136,1026.067681483,-738.00755,-0.13385,-0.04414
6083,6232,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,MOQSBDGBLDUAEK-UHFFFAOYSA-N,-2.378,235.89765,-13.75514,435.42451,5.41743,-1067.84605,-0.15845,-0.07879,-1067.86167,-0.15052,-0.07558,1395.129700924,-903.90391,-0.12929,-0.03833
6084,6233,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3,MQDPXIISSAVCJQ-UHFFFAOYSA-N,-3.563,226.43557,-47.15007,421.06216,5.29956,-872.70101,-0.12295,-0.04547,-872.75542,-0.13117,-0.05728,1260.83263075,-627.40511,-0.12841,-0.04477
6085,6234,N1C=C(N)Nc(c12)c(N)c3c(c2)cccc3N,MRCGEIUHCURDDD-UHFFFAOYSA-N,-3.411,226.82054,-12.36819,418.84276,5.28135,-968.70329,-0.15409,-0.07062,-968.71772,-0.14919,-0.07176,1293.785226042,-1137.30012,-0.16202,-0.10759
6086,6235,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)c(N)c(N)c3N,MUBGNIDRSJLXJZ-UHFFFAOYSA-N,-3.754,229.33458,-15.16316,425.25821,5.334,-968.70624,-0.15289,-0.07394,-968.72385,-0.14689,-0.07332,1266.341592226,-3065.77935,-0.19439,-0.1368
6087,6236,N1C=CNc(c12)cc3c(c2)c(N)ccc3,MVHVEDWFBBENQW-UHFFFAOYSA-N,-3.473,233.30843,-12.81684,428.89669,5.36386,-1067.85125,-0.15795,-0.07749,-1067.86611,-0.1504,-0.07608,1420.565491223,-1067.86243,-0.15846,-0.07688
6088,6237,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,MVKLFVMGSWLPAA-UHFFFAOYSA-N,-2.9,236.64667,-33.41376,433.36944,5.40056,-793.28589,-0.13236,-0.03992,-793.32482,-0.14186,-0.05143,1288.444983629,-1325.7073,-0.18379,-0.13778
6089,6238,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,MWAWMAOJTJMSEN-UHFFFAOYSA-N,-0.907,287.05533,-51.15182,515.31833,6.0731,-1325.65969,-0.17454,-0.11543,-1325.71342,-0.16687,-0.11849,2352.45665434,-872.72055,-0.12165,-0.04843
6090,6239,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)ccc3F,MWUUYILUICRZCI-UHFFFAOYSA-N,-5.411,257.85614,-46.67248,468.02144,5.68494,-903.88406,-0.12708,-0.03821,-903.93546,-0.13831,-0.05003,1530.767477601,-1514.1005,-0.19042,-0.14127
6091,6240,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(cc3)C(=O)O,MXMYXTRHVRWNEE-UHFFFAOYSA-N,-2.288,236.9848,-34.18016,434.47614,5.40965,-793.28895,-0.13533,-0.03777,-793.32702,-0.14419,-0.04939,1282.396713432,-3065.79003,-0.20499,-0.13543
6092,6241,N1C=C(O)Nc(c12)c(O)c3c(c2O)cccc3O,MYDLESXKAMWMHT-UHFFFAOYSA-N,-3.214,230.25307,-14.60813,427.29018,5.35067,-968.70435,-0.15265,-0.07423,-968.72129,-0.1457,-0.07346,1257.410744729,-968.70743,-0.15218,-0.07559
6093,6242,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3,NBCFAFDSRVAXRJ-UHFFFAOYSA-N,-2.539,241.50566,-39.3074,444.94282,5.49554,-793.28633,-0.12483,-0.04958,-793.33103,-0.13494,-0.06162,1257.880956507,-968.71374,-0.15394,-0.0748
6094,6243,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,NBYUCFWBTNUOFO-UHFFFAOYSA-N,-0.904,237.29031,-31.02241,434.68226,5.41134,-793.28882,-0.13026,-0.04057,-793.3239,-0.14101,-0.05145,1291.758248533,-1702.48349,-0.18865,-0.1347
6095,6244,N1C(F)=C(F)Nc(c12)cc3c(c2)cc(F)c(F)c3,NDKRCWSZTAKMNX-UHFFFAOYSA-N,-5.313,273.42345,-42.2972,491.59893,5.87844,-1137.29656,-0.16479,-0.1057,-1137.34002,-0.16347,-0.11026,1851.826158262,-682.6972,-0.1251,-0.03997
6096,6245,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)ccc3F,NDLGCEMWERHNMQ-UHFFFAOYSA-N,-4.901,280.22902,-47.32601,506.28246,5.99894,-1137.29931,-0.16888,-0.10444,-1137.34794,-0.16575,-0.10837,1780.625558226,-1067.86152,-0.15766,-0.07842
6097,6246,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,NFBYJQGNKQKTMZ-UHFFFAOYSA-N,-2.167,271.90488,-36.26383,500.26672,5.94957,-1137.3028,-0.17311,-0.1164,-1137.33876,-0.17579,-0.11918,1881.358270336,-872.71678,-0.12261,-0.04536
6098,6247,N1C=CNc(c12)cc3c(c2)c(N)ccc3N,NHJHLTIDSWZNEC-UHFFFAOYSA-N,-3.769,233.27558,-48.65711,429.15682,5.36599,-1023.01356,-0.11575,-0.04584,-1023.0693,-0.1273,-0.05325,1557.259491534,-968.71762,-0.15368,-0.07036
6099,6248,N1C(F)=C(F)Nc(c12)cc3c(c2F)ccc(F)c3F,NIMJCMSEAREYFW-UHFFFAOYSA-N,-5.433,256.11133,-43.12131,463.89818,5.65111,-903.88315,-0.13112,-0.03981,-903.93188,-0.14007,-0.05358,1550.520471265,-968.72087,-0.1523,-0.07353
6100,6249,N1C=C(O)Nc(c12)cc3c(c2)c(O)c(O)cc3O,NISRDNXLNUNYLA-UHFFFAOYSA-N,-3.088,363.94663,-46.11819,642.25725,7.11486,-3065.75025,-0.20521,-0.14267,-3065.80157,-0.1873,-0.12971,4071.349024944,-1067.86681,-0.1575,-0.07707
6101,6250,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)ccc3,NJWZCTBZTMZMED-UHFFFAOYSA-N,-4.713,229.4974,-43.87636,425.34466,5.33471,-947.86095,-0.13441,-0.06125,-947.91392,-0.14308,-0.06629,1405.980004093,-793.30295,-0.13241,-0.03992
6102,6251,N1C=C(F)Nc(c12)cc3c(c2F)c(F)cc(F)c3,NKSPJEQJTALNPP-UHFFFAOYSA-N,-4.409,343.73209,-39.15028,604.41743,6.80432,-3065.74403,-0.19843,-0.14524,-3065.78931,-0.17963,-0.13561,4303.042881731,-1325.68193,-0.17399,-0.11507
6103,6252,N1C=C(F)Nc(c12)c(F)c3c(c2F)ccc(F)c3F,NLKMAGBHXJOMOT-UHFFFAOYSA-N,-4.889,239.46545,-38.16812,439.64943,5.4521,-793.29206,-0.13088,-0.04295,-793.33554,-0.13964,-0.05646,1269.427801291,-903.90363,-0.127,-0.03888
6104,6253,N1C=CNc(c12)cc3c(c2N)c(N)c(N)cc3N,NMAFVMPJCIJKEE-UHFFFAOYSA-N,-3.54,401.83403,-44.91827,694.93973,7.54721,-3689.16955,-0.21556,-0.15164,-3689.21966,-0.19231,-0.13508,5041.128144523,-793.30591,-0.13537,-0.03846
6105,6254,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,NNBTVLCNQFCDHD-UHFFFAOYSA-N,-2.474,222.58255,-24.91611,415.06442,5.25034,-682.6939,-0.12804,-0.05017,-682.72316,-0.13765,-0.06083,1025.811866219,-968.7191,-0.15214,-0.07385
6106,6255,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)c(N)c(c3)N,NNZYRJRRIZLZKC-UHFFFAOYSA-N,-3.631,216.67561,-29.18789,403.22985,5.15321,-797.56134,-0.12488,-0.04796,-797.59478,-0.13383,-0.05657,1178.321871061,-793.30444,-0.12485,-0.04947
6107,6256,N1C=CNc(c12)cc3c(c2N)c(N)c(N)c(c3)N,NRHOSYXNAIQUNT-UHFFFAOYSA-N,-3.584,432.06586,-36.86972,671.8779,7.35795,-4312.56806,-0.23174,-0.16783,-4312.60773,-0.21421,-0.15202,6613.242948462,-793.30583,-0.13031,-0.04077
6108,6257,N1C=C(F)Nc(c12)c(F)c3c(c2)cc(F)c(F)c3,NRLJYBDNSNJKCO-UHFFFAOYSA-N,-4.359,435.80107,-50.04017,699.99719,7.58872,-4312.5656,-0.23098,-0.16216,-4312.62186,-0.21068,-0.14393,6453.391268959,-1137.31413,-0.164,-0.10549
6109,6258,N1C=C(N)Nc(c12)cc3c(c2)c(N)cc(N)c3N,NROXCXBVAYZGAY-UHFFFAOYSA-N,-3.726,232.48877,-31.44822,430.61455,5.37795,-737.9902,-0.13389,-0.05274,-738.02554,-0.13998,-0.06608,1146.864105459,-1137.31793,-0.16837,-0.10451
6110,6259,N1C=CNc(c12)c(N)c3c(c2N)c(N)cc(c3)N,NRSQPEZPCPSSKY-UHFFFAOYSA-N,-3.613,232.28403,-32.9366,430.87214,5.38007,-737.99313,-0.13008,-0.04926,-738.03107,-0.13965,-0.06201,1135.509290603,-1137.3204,-0.17261,-0.11593
6111,6260,N1C=CNc(c12)cc3c(c2C(=O)O)cc(C(=O)O)cc3C(=O)O,NSMYCNOZUJWHHZ-UHFFFAOYSA-N,-3.041,249.06978,-39.50744,455.13135,5.57916,-848.58533,-0.12907,-0.04054,-848.62938,-0.13853,-0.05541,1400.95443627,-1023.0305,-0.11543,-0.04612
6112,6261,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cc(C(=O)O)cc3C(=O)O,NUDXPGVIIJCGSJ-UHFFFAOYSA-N,-2.807,227.99802,-12.85007,421.62586,5.30419,-968.71056,-0.15209,-0.07348,-968.72557,-0.14611,-0.07461,1280.892966778,-903.90116,-0.13104,-0.03985
6113,6262,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cccc3,NVBLAYGIPKOEGK-UHFFFAOYSA-N,-2.713,277.82799,-41.21353,501.44113,5.95921,-1137.30142,-0.16878,-0.11516,-1137.34249,-0.16593,-0.11511,1798.392343486,-3065.78427,-0.20442,-0.14185
6114,6263,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)c(c3)O,NVSMXVMSKCISKZ-UHFFFAOYSA-N,-2.812,297.98238,-47.25463,542.52521,6.29638,-1325.6994,-0.18095,-0.12382,-1325.74619,-0.18094,-0.12374,2266.238679147,-947.87749,-0.13415,-0.06065
6115,6264,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)cc3,NYPMKXHRAQCLAQ-UHFFFAOYSA-N,-3.581,236.01112,-52.65867,435.13465,5.41505,-1023.00401,-0.12035,-0.04822,-1023.06259,-0.12535,-0.05675,1522.834140403,-3065.77655,-0.19728,-0.14457
6116,6265,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,OABNUMVVGMOBDT-UHFFFAOYSA-N,-0.908,221.77031,-40.23755,414.92805,5.24922,-797.54148,-0.12161,-0.04998,-797.5854,-0.12727,-0.06048,1134.493266086,-793.30934,-0.13094,-0.04328
6117,6266,N1C=C(O)Nc(c12)c(O)c3c(c2O)cc(O)c(c3)O,OBSZRPKASUIKRY-UHFFFAOYSA-N,-3.07,241.64709,-37.95622,445.19264,5.49759,-793.28948,-0.12337,-0.04407,-793.33313,-0.13403,-0.05695,1251.582584138,-3689.20952,-0.21399,-0.15049
6118,6267,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,OBWCVSWYNPBAQP-UHFFFAOYSA-N,-0.889,237.17834,-14.19583,438.25556,5.44066,-1067.84662,-0.15764,-0.07992,-1067.86289,-0.14914,-0.07628,1382.060942833,-682.70785,-0.12812,-0.0502
6119,6268,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)c(N)cc3,OCVGSCMSOBCUPS-UHFFFAOYSA-N,-3.729,238.24851,-56.46636,436.20111,5.4238,-1098.16221,-0.10973,-0.04377,-1098.22379,-0.12344,-0.05378,1707.732690963,-797.57497,-0.12487,-0.04786
6120,6269,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,ODCZBQJNCXTTMA-UHFFFAOYSA-N,-0.829,228.66361,-12.27238,423.69627,5.32118,-968.70882,-0.15474,-0.07452,-968.72299,-0.1489,-0.07476,1275.69114351,-4312.6124,-0.23002,-0.16635
6121,6270,N1C=CNc(c12)cc3c(c2N)cc(N)cc3,ODDXPTLZHTVPTF-UHFFFAOYSA-N,-3.615,293.07362,-41.47008,510.70472,6.03524,-1325.69195,-0.18586,-0.13715,-1325.73299,-0.18408,-0.13666,2323.87552413,-4312.61107,-0.22915,-0.16063
6122,6271,N1C=CNc(c12)c(O)c3c(c2O)c(O)ccc3,ODSXXFRXCADXKO-UHFFFAOYSA-N,-3.305,237.66744,-12.97974,434.30343,5.40823,-1166.99301,-0.16005,-0.07713,-1167.00826,-0.15065,-0.07574,1579.215987357,-738.00487,-0.13378,-0.05303
6123,6272,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,ODXDLMJECGFWBR-UHFFFAOYSA-N,-0.6,248.27539,-42.17294,453.78723,5.56813,-848.58999,-0.12806,-0.04029,-848.63813,-0.13909,-0.05316,1395.462970868,-738.00836,-0.13017,-0.04947
6124,6273,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,OGJDJSVZQYOBBL-UHFFFAOYSA-N,-0.659,341.3516,-52.23688,598.08584,6.75235,-2442.34606,-0.19047,-0.12102,-2442.40518,-0.17221,-0.11012,2897.94065188,-848.60378,-0.12902,-0.04083
6125,6274,N1C(N)=C(N)Nc(c12)cc3c(c2N)cccc3,OHMGWWOENRDQNQ-UHFFFAOYSA-N,-3.182,429.76635,-47.32989,725.59327,7.79878,-4312.56612,-0.22723,-0.16547,-4312.61872,-0.20689,-0.14957,6459.499968753,-968.72366,-0.15198,-0.07308
6126,6275,N1C=C(N)Nc(c12)cc3c(c2N)ccc(c3)N,OKQIVRVZMVVPLY-UHFFFAOYSA-N,-3.408,278.68871,-29.49234,499.48628,5.94317,-1818.93702,-0.16932,-0.10867,-1818.97112,-0.15619,-0.1053,2224.375133895,-1137.32048,-0.16831,-0.11479
6127,6276,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)c(N)cc3,OLDTVKIOMWAAJX-UHFFFAOYSA-N,-3.819,361.98424,-47.75195,627.79022,6.99613,-3065.7462,-0.20298,-0.14236,-3065.80148,-0.18022,-0.12998,3994.484519328,-1325.72083,-0.18037,-0.12332
6128,6277,N1C=CNc(c12)c(F)c3c(c2F)cc(F)c(F)c3,OMYMTDMBMBNAAQ-UHFFFAOYSA-N,-4.579,227.03902,-13.16281,419.3749,5.28571,-968.71081,-0.15311,-0.07294,-968.72627,-0.14764,-0.07407,1291.239655176,-1023.02168,-0.11975,-0.04805
6129,6278,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)ccc(c3)C(=O)O,OMZSASNYJDTFLC-UHFFFAOYSA-N,-2.94,224.31837,-39.3799,416.63967,5.26327,-872.70915,-0.12096,-0.04737,-872.75322,-0.12979,-0.05736,1280.944282414,-797.55693,-0.12108,-0.05008
6130,6279,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)ccc(c3)C(=O)O,ONKSEOUIZYZEJV-UHFFFAOYSA-N,-2.285,314.78483,-57.12318,558.06902,6.42395,-1514.07378,-0.18478,-0.12832,-1514.12994,-0.18517,-0.12861,2794.19666506,-793.30785,-0.12341,-0.04456
6131,6280,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)c(O)c(O)c3O,OPUNSHKQECIQPR-UHFFFAOYSA-N,-3.051,258.60332,-49.97966,469.76519,5.69925,-903.88684,-0.12549,-0.03824,-903.94198,-0.1369,-0.05335,1525.429077563,-1067.86148,-0.15701,-0.07952
6132,6281,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)ccc3,ORHHYGJDKJGIEJ-UHFFFAOYSA-N,-3.47,300.53535,-58.40882,534.69998,6.23216,-1325.67267,-0.17082,-0.11079,-1325.73355,-0.16588,-0.11347,2225.00052875,-1098.18029,-0.10934,-0.04347
6133,6282,N1C=C(N)Nc(c12)cc3c(c2)cc(N)c(N)c3N,ORXSNXIOILRVCP-UHFFFAOYSA-N,-3.633,238.85955,-33.11982,439.3429,5.44959,-793.28816,-0.13234,-0.04301,-793.32554,-0.14109,-0.05549,1273.815561284,-968.72292,-0.15432,-0.07421
6134,6283,N1C(F)=C(F)Nc(c12)cc3c(c2F)cc(F)c(F)c3,ORYGKKBIRPEFTC-UHFFFAOYSA-N,-5.522,229.62412,-50.02934,424.65928,5.32908,-947.84688,-0.11833,-0.05685,-947.90106,-0.12637,-0.06439,1407.103922094,-1325.71406,-0.18513,-0.13625
6135,6284,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)c(O)cc3O,OUURWZNJRTZHNV-UHFFFAOYSA-N,-3.052,227.42212,-14.99129,420.3762,5.29393,-968.70541,-0.15211,-0.07133,-968.72299,-0.14611,-0.07177,1286.304868148,-1167.00893,-0.15961,-0.07657
6136,6285,N1C=C(F)Nc(c12)c(F)c3c(c2F)cc(F)cc3,OWEVLZCSSMVKFU-UHFFFAOYSA-N,-4.564,230.23661,-32.85569,422.42443,5.31074,-1023.03077,-0.14546,-0.04568,-1023.07059,-0.15408,-0.05491,1587.84142154,-848.60841,-0.1281,-0.04079
6137,6286,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cccc3,OWZFGTUFIJQRKE-UHFFFAOYSA-N,-2.34,292.52941,-47.38767,547.78685,6.33956,-1325.68749,-0.17914,-0.12124,-1325.73441,-0.17976,-0.12168,2338.713814745,-2442.3723,-0.18977,-0.12073
6138,6287,N1C=CNc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3F,OYBIJGWQWHAUGN-UHFFFAOYSA-N,-4.548,242.03708,-12.00921,444.37592,5.49089,-1166.99808,-0.16282,-0.08483,-1167.01163,-0.15313,-0.08023,1533.853896279,-4312.61163,-0.22538,-0.16414
6139,6288,N1C=C(N)Nc(c12)cc3c(c2N)cc(N)c(N)c3N,OYNVFITVBMRKGJ-UHFFFAOYSA-N,-4.049,235.57538,-11.75612,434.51526,5.40997,-1067.84933,-0.15955,-0.08047,-1067.86268,-0.15213,-0.07789,1404.091117415,-1818.95786,-0.16893,-0.10837
6140,6289,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,PANVVGRYTATGKG-UHFFFAOYSA-N,-1.185,235.38316,-14.63095,434.24903,5.40778,-1067.84047,-0.15801,-0.07801,-1067.85741,-0.15008,-0.07477,1402.110170039,-3065.77991,-0.20166,-0.14153
6141,6290,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,PARONQGUYPQQAP-UHFFFAOYSA-N,-0.669,239.34582,-38.15416,440.80561,5.46159,-793.28804,-0.12942,-0.04884,-793.33122,-0.14027,-0.06135,1275.439402564,-968.72495,-0.15282,-0.07259
6142,6291,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,PBNHCALKKAOKLA-UHFFFAOYSA-N,-1.728,217.95989,-16.1944,408.97526,5.20036,-770.40322,-0.14455,-0.064,-770.42185,-0.14237,-0.06722,1014.196472864,-872.72459,-0.12073,-0.0471
6143,6292,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,PDIPVVJRMKDFIO-UHFFFAOYSA-N,-0.798,434.18748,-46.0902,677.40968,7.40335,-4312.5643,-0.2302,-0.1711,-4312.61524,-0.21241,-0.15584,6624.404915419,-1514.09808,-0.18412,-0.12781
6144,6293,N1C=CNc(c12)c(F)c3c(c2F)c(F)cc(F)c3,PDUVTPUHQPMHGW-UHFFFAOYSA-N,-4.406,224.82754,-44.36424,417.91354,5.27372,-872.70736,-0.12181,-0.04661,-872.75765,-0.13036,-0.05581,1274.029594206,-903.90614,-0.12543,-0.03851
6145,6294,N1C=C(O)Nc(c12)c(O)c3c(c2)ccc(O)c3O,PEAFSDCFXGDDFV-UHFFFAOYSA-N,-3.147,257.9829,-44.90373,468.22923,5.68665,-903.88489,-0.12911,-0.03941,-903.93423,-0.1388,-0.05211,1537.155708113,-1325.69561,-0.17037,-0.1106
6146,6295,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)ccc(C(=O)O)c3C(=O)O,PERREPXRRKECHX-UHFFFAOYSA-N,-2.565,220.31605,-39.86159,411.80001,5.22355,-797.54616,-0.12315,-0.05586,-797.5915,-0.12977,-0.06362,1136.724582286,-793.30607,-0.13239,-0.04336
6147,6296,N1C(N)=C(N)Nc(c12)cc3c(c2N)cc(N)c(N)c3N,PEXSIZOVYWHYPZ-UHFFFAOYSA-N,-3.597,235.7778,-34.04352,439.23996,5.44874,-737.98923,-0.12469,-0.04938,-738.02813,-0.13384,-0.06404,1118.754871636,-947.86303,-0.11808,-0.05633
6148,6297,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,PFGSFSGMXDGZFE-UHFFFAOYSA-N,-2.333,226.15508,-16.16673,423.10687,5.31634,-869.54318,-0.14951,-0.07143,-869.56169,-0.14452,-0.07085,1117.153690154,-968.72036,-0.15168,-0.07113
6149,6298,N1C=C(N)Nc(c12)cc3c(c2N)c(N)c(N)cc3,PFLNFAQWEKHOCN-UHFFFAOYSA-N,-3.615,393.72923,-48.33855,648.38852,7.16518,-3689.15624,-0.21761,-0.15314,-3689.20978,-0.20011,-0.1392,5287.024500551,-1023.04851,-0.1451,-0.04568
6150,6299,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)cc(O)cc3,PIEKWQBKGJJEBO-UHFFFAOYSA-N,-3.191,254.73539,-45.06146,461.16906,5.62871,-903.88414,-0.12911,-0.0358,-903.93405,-0.14141,-0.04831,1551.161109759,-1325.70801,-0.17858,-0.12076
6151,6300,N1C=CNc(c12)cc3c(c2F)c(F)cc(F)c3F,PKPRCXPCUBITSX-UHFFFAOYSA-N,-4.459,290.11915,-38.06899,516.4114,6.08207,-1818.93447,-0.17092,-0.10085,-1818.97855,-0.15825,-0.09415,2150.789068161,-1167.0141,-0.16205,-0.08432
6152,6301,N1C=CNc(c12)c(O)c3c(c2O)c(O)c(O)c(O)c3O,PLUOOKKQIFWFRE-UHFFFAOYSA-N,-2.991,332.87535,-45.68895,581.79928,6.61869,-2442.34279,-0.18893,-0.11794,-2442.39451,-0.17588,-0.10803,3012.311323758,-1067.86478,-0.15884,-0.08012
6153,6302,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cccc3C(=O)O,PLYYIEMISANYIH-UHFFFAOYSA-N,-2.302,221.65398,-11.55013,412.16107,5.22651,-869.55311,-0.15016,-0.06789,-869.56652,-0.14724,-0.07099,1161.780689812,-1067.85631,-0.15728,-0.07769
6154,6303,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)cc(F)c(F)c3,PMTOAUHZSBIDSQ-UHFFFAOYSA-N,-5.513,379.65387,-44.05616,639.08088,7.08879,-3689.15351,-0.21138,-0.15469,-3689.20412,-0.19396,-0.14366,5472.253420902,-793.30503,-0.12953,-0.04899
6155,6304,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)cc(F)cc3,PPKVMBCYLADOKT-UHFFFAOYSA-N,-5.397,219.91628,-38.70949,411.11576,5.21793,-797.54772,-0.1243,-0.05471,-797.5911,-0.13038,-0.06287,1141.950735957,-770.41526,-0.1442,-0.06392
6156,6305,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)c(F)cc3,PPXDZWRNZACBBV-UHFFFAOYSA-N,-5.487,223.41315,-15.01306,416.05772,5.25849,-869.55767,-0.14712,-0.06863,-869.57528,-0.14257,-0.07097,1140.097036424,-4312.60811,-0.22878,-0.16971
6157,6306,N1C=C(N)Nc(c12)c(N)c3c(c2N)ccc(c3)N,PQPLQBCRZSFJKF-UHFFFAOYSA-N,-3.727,336.91125,-47.1747,584.54988,6.64127,-2442.34533,-0.1918,-0.11828,-2442.39966,-0.1757,-0.10561,2958.826602436,-872.72324,-0.12161,-0.04625
6158,6307,N1C=C(F)Nc(c12)cc3c(c2)c(F)ccc3,PSCDAVVTRRXRQH-UHFFFAOYSA-N,-4.276,229.39644,-47.31106,424.40846,5.32702,-947.86098,-0.11808,-0.04423,-947.91483,-0.12915,-0.05539,1414.936457937,-903.90325,-0.12894,-0.03965
6159,6308,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,PVVSMALAOSMPGN-UHFFFAOYSA-N,-0.528,369.46731,-45.68665,636.23629,7.06545,-3065.75692,-0.20123,-0.13199,-3065.80772,-0.18322,-0.1175,3959.491732617,-797.56116,-0.12312,-0.05554
6160,6309,N1C=C(O)Nc(c12)c(O)c3c(c2)cc(O)cc3O,PXCRAAJDWCWVNT-UHFFFAOYSA-N,-3.066,265.67907,-48.90284,478.66206,5.77227,-959.18085,-0.12857,-0.03963,-959.23418,-0.13863,-0.05075,1679.107962794,-738.00451,-0.12459,-0.0497
6161,6310,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)cc(N)c3N,PXMJMCJXWIJYIF-UHFFFAOYSA-N,-3.698,244.7964,-36.5131,444.69516,5.49351,-848.58519,-0.13647,-0.04027,-848.62527,-0.14436,-0.05039,1422.275881495,-869.55768,-0.14871,-0.07136
6162,6311,N1C=C(O)Nc(c12)cc3c(c2O)ccc(c3)O,PYRDYMGHDMLMPS-UHFFFAOYSA-N,-3.442,240.31151,-41.3116,442.37697,5.47449,-793.29125,-0.12939,-0.04373,-793.3376,-0.14037,-0.05727,1264.889624068,-3689.19496,-0.21635,-0.15214
6163,6312,N1C(N)=C(N)Nc(c12)cc3c(c2)cc(N)cc3,PYVFHRCHCYUSCD-UHFFFAOYSA-N,-3.258,233.71558,-11.7958,429.49101,5.36873,-1067.8444,-0.15938,-0.07612,-1067.85795,-0.15281,-0.07453,1423.356601557,-903.90312,-0.12911,-0.03618
6164,6313,N1C(F)=C(F)Nc(c12)cc3c(c2)cc(F)cc3,PZDRITQWPBEJEU-UHFFFAOYSA-N,-5.019,248.08988,-38.14576,452.34026,5.55625,-848.58948,-0.1253,-0.03785,-848.6322,-0.13743,-0.05045,1413.578620668,-1818.95383,-0.17071,-0.1008
6165,6314,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,PZTZUIARQVXLIN-UHFFFAOYSA-N,-0.495,321.08729,-53.65677,561.16394,6.44934,-1514.09346,-0.19132,-0.14084,-1514.14557,-0.18603,-0.1379,2689.60902778,-2442.36939,-0.18831,-0.11753
6166,6315,N1C=C(N)Nc(c12)c(N)c3c(c2N)cc(N)c(N)c3N,QACYLOHGKAMFQQ-UHFFFAOYSA-N,-3.935,356.42992,-38.94188,602.33565,6.78723,-3065.74634,-0.20372,-0.13231,-3065.78992,-0.19137,-0.1221,4163.099246212,-869.56617,-0.14968,-0.06779
6167,6316,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)ccc(c3)S(=O)(=O)O,QCIXEIINPRRVMR-UHFFFAOYSA-N,-1.816,235.38313,-14.95129,434.32944,5.40844,-1067.8479,-0.15639,-0.07695,-1067.86537,-0.14813,-0.07452,1398.749561661,-3689.19008,-0.21008,-0.15377
6168,6317,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O,QCWNHMOXGCFAHJ-UHFFFAOYSA-N,-0.999,365.2192,-45.33545,635.73777,7.06136,-3065.75619,-0.20329,-0.13745,-3065.8071,-0.18366,-0.1236,3990.47748131,-797.56265,-0.1241,-0.05452
6169,6318,N1C=C(F)Nc(c12)c(F)c3c(c2F)cccc3,QDKYNYLPRCUTDS-UHFFFAOYSA-N,-4.273,360.01963,-34.42601,614.19602,6.88457,-3065.7627,-0.20692,-0.13657,-3065.80142,-0.18523,-0.11951,3959.270122379,-869.57056,-0.14691,-0.06831
6170,6319,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,QDWYMLLNHVPYLJ-UHFFFAOYSA-N,-0.802,215.06257,-23.00581,404.50189,5.16365,-627.39709,-0.12521,-0.04682,-627.42437,-0.13146,-0.05793,898.097795314,-2442.37085,-0.19119,-0.11793
6171,6320,N1C=C(O)Nc(c12)c(O)c3c(c2)ccc(c3)O,QEDKZPJAFNYIDH-UHFFFAOYSA-N,-3.568,220.20374,-36.16465,411.79781,5.22353,-797.54126,-0.12197,-0.05428,-797.57988,-0.12735,-0.06299,1148.968621773,-947.87699,-0.11802,-0.04407
6172,6321,N1C=CNc(c12)cc3c(c2F)cc(F)c(F)c3,QEOMVVWHXIATBC-UHFFFAOYSA-N,-4.408,253.35871,-40.21986,458.57434,5.60741,-903.8813,-0.12429,-0.03423,-903.92706,-0.13813,-0.04683,1562.22258106,-3065.79241,-0.19982,-0.13068
6173,6322,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,QETBRNGHWKOLRI-UHFFFAOYSA-N,-1.155,291.80496,-48.92804,548.98133,6.34936,-1325.6872,-0.17687,-0.11547,-1325.73658,-0.17485,-0.11439,2339.855457622,-959.20093,-0.1283,-0.04
6174,6323,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)cc(O)c3O,QFNUESIEOBDROS-UHFFFAOYSA-N,-3.131,232.16934,-53.29056,430.16073,5.37423,-947.84876,-0.11712,-0.04616,-947.90834,-0.12574,-0.05835,1386.04735637,-848.60268,-0.13628,-0.04044
6175,6324,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,QFXMZOSPAUXTRV-UHFFFAOYSA-N,-0.863,222.8367,-13.88522,414.72333,5.24754,-869.55654,-0.14994,-0.06775,-869.57254,-0.14632,-0.07026,1147.836795207,-793.30834,-0.12946,-0.04395
6176,6325,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)c(N)c(N)c3N,QGKMMAFDNZGAGZ-UHFFFAOYSA-N,-3.537,240.21397,-14.15047,440.98212,5.46304,-1166.99456,-0.16027,-0.07992,-1167.01091,-0.15018,-0.07593,1547.513154707,-1067.85972,-0.1587,-0.0758
6177,6326,N1C=CNc(c12)cc3c(c2N)c(N)c(N)c(N)c3N,QKEZTKUVDXIJDB-UHFFFAOYSA-N,-4.184,280.15705,-46.44522,506.25786,5.99874,-1137.29849,-0.16673,-0.1105,-1137.34567,-0.1631,-0.11415,1777.117075033,-848.60678,-0.12537,-0.03785
6178,6327,N1C=C(N)Nc(c12)cc3c(c2N)cc(N)cc3N,QKGVIGNKOFDSCK-UHFFFAOYSA-N,-3.728,277.71309,-41.63986,502.02946,5.96404,-1137.30251,-0.17071,-0.11378,-1137.34463,-0.16858,-0.11387,1807.841902111,-1514.11902,-0.19028,-0.13989
6179,6328,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)c(F)ccc3,QKTIYVKGTMZCOE-UHFFFAOYSA-N,-5.355,239.94255,-35.90557,441.62851,5.46834,-793.29016,-0.12872,-0.03945,-793.33101,-0.1394,-0.05282,1267.947276909,-3065.78262,-0.20207,-0.13077
6180,6329,N1C=C(N)Nc(c12)c(N)c3c(c2N)cc(N)cc3N,QLMSWAHLXDJWEU-UHFFFAOYSA-N,-4.024,217.08471,-14.00358,406.38687,5.17912,-770.40098,-0.14515,-0.06357,-770.4171,-0.14384,-0.06788,1025.942329234,-1067.86318,-0.15581,-0.07646
6181,6330,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)cc3C(=O)O,QMKFLKSAFWIVTK-UHFFFAOYSA-N,-2.342,363.56788,-46.39735,627.18541,6.99117,-3065.75512,-0.20517,-0.13556,-3065.80825,-0.1858,-0.12234,4001.674385651,-3065.78934,-0.2022,-0.13665
6182,6331,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccc3,QMYXQHXDBMGWGP-UHFFFAOYSA-N,-0.763,372.62334,-54.09829,632.54646,7.03517,-3065.75042,-0.20499,-0.13369,-3065.81298,-0.18925,-0.11914,4003.903218753,-3065.79692,-0.20548,-0.13542
6183,6332,N1C=C(F)Nc(c12)cc3c(c2F)c(F)c(F)c(F)c3,QMYZTPRGSMHYSO-UHFFFAOYSA-N,-4.968,320.50782,-35.34482,569.74445,6.51976,-2442.34472,-0.1942,-0.1266,-2442.3838,-0.1788,-0.1157,3098.786669121,-627.40842,-0.12509,-0.047
6184,6333,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,QOVZGJAEBURVEO-UHFFFAOYSA-N,-0.88,395.12088,-42.72723,709.07768,7.66324,-3689.16116,-0.21729,-0.15158,-3689.20915,-0.19142,-0.13438,5044.1702969,-797.55627,-0.12174,-0.0719
6185,6334,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,QPJBYHLSGHLFLH-UHFFFAOYSA-N,-0.935,224.09536,-14.7068,418.15144,5.27567,-869.55653,-0.14902,-0.07064,-869.57346,-0.14489,-0.07202,1133.198889589,-903.89919,-0.1243,-0.03444
6186,6335,N1C=CNc(c12)cc3c(c2)cc(N)cc3,QPMCHAKZHIFHPY-UHFFFAOYSA-N,-3.294,220.39715,-35.78666,411.17848,5.21845,-797.55827,-0.12615,-0.04495,-797.60092,-0.13375,-0.05706,1146.770205479,-1325.70717,-0.17625,-0.11496
6187,6336,N1C(O)=C(O)Nc(c12)cc3c(c2O)cccc3,QPSPUBCDEVNXDR-UHFFFAOYSA-N,-3.523,427.36217,-44.59629,698.45025,7.57602,-4312.54951,-0.2215,-0.16453,-4312.5993,-0.19749,-0.14988,6365.307560662,-947.86477,-0.11678,-0.04612
6188,6337,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)cc3N,QPUYGKDVGRQTLS-UHFFFAOYSA-N,-3.971,224.02068,-13.26793,417.37169,5.26927,-869.54121,-0.15062,-0.06926,-869.55639,-0.14733,-0.07068,1145.22660432,-869.56986,-0.14937,-0.06755
6189,6338,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,QQLVLZRBRLSIDN-UHFFFAOYSA-N,-2.814,230.61935,-27.5587,426.16769,5.34146,-737.99105,-0.13067,-0.05424,-738.02181,-0.138,-0.06485,1160.298484105,-1167.01032,-0.15975,-0.07935
6190,6339,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)c(O)cc3O,QREOTTVORXSMFG-UHFFFAOYSA-N,-3.218,233.01055,-50.23559,428.06428,5.35702,-1023.00828,-0.11184,-0.04145,-1023.06319,-0.12458,-0.05201,1570.620421893,-1137.31727,-0.1662,-0.11035
6191,6340,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)ccc3,QTKXLZQNXDIIFO-UHFFFAOYSA-N,-4.149,271.65678,-44.53761,487.24281,5.84269,-1137.28957,-0.17048,-0.10935,-1137.33671,-0.16257,-0.11509,1847.347207805,-1137.32128,-0.17025,-0.11344
6192,6341,N1C=C(F)Nc(c12)cc3c(c2F)c(F)c(F)c(F)c3F,QVNDAYFFFHWOHQ-UHFFFAOYSA-N,-5.129,229.39898,-14.46179,425.09622,5.33267,-968.70453,-0.15346,-0.07415,-968.72108,-0.14732,-0.07377,1265.955015171,-793.30765,-0.12874,-0.04031
6193,6342,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)cc(c3)C(=O)O,QWVLLPUUSUISAU-UHFFFAOYSA-N,-2.804,298.44573,-52.26401,529.65318,6.19074,-1325.68924,-0.18134,-0.1263,-1325.74226,-0.17323,-0.1221,2218.59120509,-770.41277,-0.1446,-0.0635
6194,6343,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(cc3)C(=O)O,QXGZHNYGSPDJHC-UHFFFAOYSA-N,-3.093,234.8658,-47.58295,434.1133,5.40667,-1023.01339,-0.133,-0.06355,-1023.07059,-0.1422,-0.06809,1539.026076337,-3065.78898,-0.2041,-0.13476
6195,6344,N1C=C(N)Nc(c12)cc3c(c2N)c(N)cc(c3)N,QXTSLUPSXMMJMH-UHFFFAOYSA-N,-3.745,320.70241,-62.06349,562.4755,6.46011,-1514.07234,-0.17952,-0.12214,-1514.13514,-0.176,-0.12009,2715.096904289,-3065.78264,-0.20401,-0.13304
6196,6345,N1C=C(F)Nc(c12)cc3c(c2F)cccc3,RBODJRWGQGDOOB-UHFFFAOYSA-N,-4.404,272.48887,-44.32709,486.24874,5.83453,-1137.28872,-0.16944,-0.09729,-1137.33565,-0.16918,-0.1,1891.390935952,-2442.37024,-0.19351,-0.12615
6197,6346,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,RBVXMMRLBVRGCO-UHFFFAOYSA-N,-0.858,251.77052,-43.79788,461.79204,5.63382,-848.58492,-0.12107,-0.04333,-848.63462,-0.13243,-0.05816,1373.853853243,-3689.20044,-0.21549,-0.15043
6198,6347,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,RCPKAHQOSYPMNF-UHFFFAOYSA-N,-0.871,231.90906,-15.90465,431.7355,5.38715,-968.69872,-0.15403,-0.07604,-968.71683,-0.14712,-0.07358,1243.489315236,-869.56984,-0.14849,-0.07046
6199,6348,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3,REWHEICIKGWSPD-UHFFFAOYSA-N,-0.97,311.46553,-65.65069,600.49979,6.77217,-1514.04386,-0.17222,-0.11432,-1514.11271,-0.16898,-0.12101,2854.176324888,-797.57227,-0.12604,-0.04503
6200,6349,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,RHJIBLVUVKRXHA-UHFFFAOYSA-N,-0.857,316.28494,-38.17654,543.49546,6.30434,-2442.34384,-0.18751,-0.12848,-2442.3866,-0.17247,-0.12,3177.795351067,-4312.59444,-0.21965,-0.1634
6201,6350,N1C=C(F)Nc(c12)cc3c(c2F)ccc(F)c3,RHRPFJAGNHMWCS-UHFFFAOYSA-N,-4.326,326.97854,-44.34799,570.5546,6.52641,-2442.34574,-0.18796,-0.12034,-2442.39731,-0.17419,-0.1089,3086.07171701,-869.55525,-0.14977,-0.06928
6202,6351,N1C=CNc(c12)cc3c(c2)c(O)c(O)cc3O,RKWVFIOQNXNDKH-UHFFFAOYSA-N,-3.413,220.51417,-32.04699,411.76057,5.22322,-797.56269,-0.12546,-0.04363,-797.60074,-0.13176,-0.05472,1141.182434101,-738.00574,-0.13069,-0.05409
6203,6352,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,RMNUNSOKFTXJIL-UHFFFAOYSA-N,-0.529,225.74094,-16.86872,422.12917,5.30832,-869.55165,-0.14757,-0.06992,-869.57119,-0.14196,-0.07001,1115.42516352,-1023.02663,-0.11145,-0.04106
6204,6353,N1C(F)=C(F)Nc(c12)cc3c(c2F)cccc3,RMQMLVYVOLUUKW-UHFFFAOYSA-N,-4.81,229.76061,-13.45183,425.74827,5.33802,-968.69719,-0.15513,-0.07356,-968.71242,-0.14976,-0.07307,1270.07757978,-1137.30766,-0.16994,-0.10924
6205,6354,N1C=C(N)Nc(c12)c(N)c3c(c2N)cccc3,RNOVRCXKTCDGPW-UHFFFAOYSA-N,-3.443,233.25173,-48.36929,429.11911,5.36568,-1023.01433,-0.11734,-0.04513,-1023.06948,-0.12811,-0.05277,1557.92551994,-968.71949,-0.15296,-0.07374
6206,6355,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)c(O)ccc3O,RNQSHBFZCFHMDN-UHFFFAOYSA-N,-3.121,399.46056,-43.92661,685.76581,7.47193,-3689.17733,-0.21848,-0.14982,-3689.22773,-0.19396,-0.12973,5054.372918159,-1325.71142,-0.18068,-0.1259
6207,6356,N1C=CNc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,RNRJBSBYGCOHNO-UHFFFAOYSA-N,-3.071,342.08206,-70.83322,608.07609,6.83434,-1702.45427,-0.18924,-0.14044,-1702.52642,-0.18204,-0.13589,3188.825499513,-1023.03112,-0.13274,-0.06292
6208,6357,N1C=C(F)Nc(c12)cc3c(c2F)ccc(F)c3F,RPNRVPHZJUDXOT-UHFFFAOYSA-N,-4.385,338.36797,-75.3929,641.29712,7.10698,-1702.44322,-0.18415,-0.12018,-1702.52099,-0.1814,-0.12507,3296.76342299,-1514.09647,-0.17873,-0.12166
6209,6358,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,RQILEOXKPOIGEK-UHFFFAOYSA-N,-2.309,222.40498,-26.13433,414.81625,5.2483,-682.6944,-0.13565,-0.05351,-682.72404,-0.14086,-0.06512,1029.337401981,-1137.30656,-0.16902,-0.09708
6210,6359,N1C(O)=C(O)Nc(c12)c(O)c3c(c2O)cc(O)c(c3)O,RSZFDBQHTNHPLV-UHFFFAOYSA-N,-3.059,242.7452,-39.41714,446.61858,5.5093,-793.2891,-0.12946,-0.04615,-793.33323,-0.13902,-0.0611,1258.268941716,-848.60431,-0.12105,-0.04389
6211,6360,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cc(C(=O)O)c(C(=O)O)c3C(=O)O,RTGBGWXZIJXQPK-UHFFFAOYSA-N,-2.413,455.814,-50.22305,694.06569,7.54004,-4935.94005,-0.23499,-0.18099,-4935.99402,-0.21956,-0.16786,8141.40174567,-968.71403,-0.15323,-0.07579
6212,6361,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cccc3C(=O)O,RUKJDMWYBSTBLH-UHFFFAOYSA-N,-2.961,214.81874,-11.95796,400.78762,5.13317,-770.40609,-0.14467,-0.06196,-770.42024,-0.14398,-0.06819,1046.165573311,-1514.06723,-0.17171,-0.11427
6213,6362,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)c(N)c(c3)N,RVKKDKXZDXPSEZ-UHFFFAOYSA-N,-3.859,437.37757,-46.13654,677.71164,7.40583,-4312.56401,-0.23014,-0.1715,-4312.61564,-0.21238,-0.15656,6631.192727896,-2442.37019,-0.18701,-0.12795
6214,6363,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)cc(F)c3,RWBZVRJSYFDQEJ-UHFFFAOYSA-N,-4.715,429.72284,-40.29849,722.32471,7.77196,-4312.5709,-0.2306,-0.16779,-4312.61592,-0.20682,-0.14859,6415.810236407,-2442.37033,-0.18723,-0.12011
6215,6364,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,RXVROCAKIJNRNX-UHFFFAOYSA-N,-2.939,214.55862,-30.715,402.4952,5.14718,-722.3934,-0.1264,-0.0551,-722.42814,-0.1318,-0.06305,1028.366912219,-797.57629,-0.12529,-0.04362
6216,6365,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,RYQZICHZPXJABD-UHFFFAOYSA-N,-0.785,313.35441,-32.74093,545.44342,6.32033,-2442.34513,-0.20507,-0.1312,-2442.38281,-0.19014,-0.11796,3196.78203057,-869.565,-0.14712,-0.06973
6217,6366,N1C=CNc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,SAQSYODRVICREP-UHFFFAOYSA-N,-1.003,320.91867,-68.42802,575.57461,6.56761,-1514.05561,-0.17394,-0.11745,-1514.12666,-0.17081,-0.12259,2722.757450974,-968.71213,-0.15428,-0.07337
6218,6367,N1C=CNc(c12)cc3c(c2)c(O)c(O)c(c3)O,SCXHVENUFVZHGW-UHFFFAOYSA-N,-3.314,224.90696,-45.3636,418.04349,5.27479,-872.70476,-0.11758,-0.04925,-872.7565,-0.12751,-0.05818,1271.432974996,-1023.03161,-0.11701,-0.04533
6219,6368,N1C=C(F)Nc(c12)cc3c(c2)cc(F)c(F)c3,SDUWJXAMZYLTPY-UHFFFAOYSA-N,-4.602,218.18526,-33.69886,406.99166,5.18409,-797.54544,-0.12576,-0.05729,-797.58364,-0.13241,-0.06393,1163.244862832,-3689.2176,-0.21688,-0.14855
6220,6369,N1C(F)=C(F)Nc(c12)cc3c(c2F)cccc3F,SECNDDJKKHMHJO-UHFFFAOYSA-N,-4.944,247.09685,-35.39084,450.24455,5.53905,-848.58706,-0.12624,-0.0433,-848.62631,-0.13711,-0.05519,1418.060332681,-1702.48183,-0.18839,-0.13992
6221,6370,N1C=C(O)Nc(c12)c(O)c3c(c2O)cc(O)c(O)c3O,SEYMMXHCNMJKOA-UHFFFAOYSA-N,-2.819,298.31782,-55.01352,524.93882,6.15205,-1325.68849,-0.18415,-0.11877,-1325.74594,-0.17675,-0.12037,2231.532163011,-1702.47051,-0.18344,-0.1199
6222,6371,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,SFEPKLQFYJGRNW-UHFFFAOYSA-N,-0.813,317.88808,-66.47595,573.98216,6.55454,-1514.06204,-0.18133,-0.11155,-1514.13135,-0.17688,-0.11329,2767.305551002,-682.70805,-0.13573,-0.05384
6223,6372,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,SFKHWSYGCUXPRC-UHFFFAOYSA-N,-2.041,228.67645,-12.2528,423.72909,5.32145,-968.70804,-0.15404,-0.07547,-968.72217,-0.14833,-0.07564,1275.771565941,-793.30648,-0.1293,-0.04647
6224,6373,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,SFVIAIAFSMOJQU-UHFFFAOYSA-N,-2.177,218.27045,-29.60009,406.38656,5.17912,-797.56528,-0.12396,-0.04586,-797.59898,-0.13251,-0.05632,1163.614191941,-4935.98907,-0.23344,-0.17948
6225,6374,N1C=C(N)Nc(c12)c(N)c3c(c2)cccc3,SIWSAQFJHZTBOV-UHFFFAOYSA-N,-3.407,272.45144,-34.32715,487.19831,5.84232,-1137.30393,-0.17898,-0.13051,-1137.33782,-0.17587,-0.13141,1865.925741946,-770.41731,-0.14448,-0.06191
6226,6375,N1C(N)=C(N)Nc(c12)cc3c(c2N)ccc(c3)N,SJCWKPCLSWWYQJ-UHFFFAOYSA-N,-3.458,247.01291,-38.02407,449.85758,5.53588,-848.58402,-0.13335,-0.04241,-848.6272,-0.1404,-0.05534,1421.346523128,-4312.60805,-0.22851,-0.17012
6227,6376,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,SJJAGNNWIVJICI-UHFFFAOYSA-N,-0.66,222.74842,-38.74516,413.64841,5.23872,-872.70453,-0.12032,-0.04927,-872.74855,-0.13033,-0.05736,1296.659890652,-4312.61705,-0.22893,-0.16612
6228,6377,N1C=CNc(c12)c(F)c3c(c2F)cccc3,SKDXUSHWSHEILA-UHFFFAOYSA-N,-4.149,229.66153,-34.64202,424.36553,5.32667,-737.99362,-0.12847,-0.04365,-738.03352,-0.1392,-0.05572,1149.882132844,-722.40646,-0.12611,-0.05498
6229,6378,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SKRQKSNKABLZGS-UHFFFAOYSA-N,-0.572,224.79327,-40.78479,417.97143,5.27419,-872.70055,-0.11723,-0.04672,-872.7443,-0.12566,-0.05705,1281.423535495,-2442.37045,-0.20428,-0.13064
6230,6379,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SKYGPMHBCLEMMG-UHFFFAOYSA-N,-0.671,257.56791,-38.41156,471.84261,5.7163,-948.90328,-0.16323,-0.0943,-948.94386,-0.16045,-0.09698,1394.186667216,-1514.07991,-0.17351,-0.11739
6231,6380,N1C=C(O)Nc(c12)cc3c(c2O)cccc3,SLVAXQKHRDEFJI-UHFFFAOYSA-N,-3.484,260.43753,-49.3384,467.95956,5.68444,-959.17379,-0.12282,-0.03111,-959.22698,-0.13651,-0.04302,1706.147336907,-872.72038,-0.11749,-0.04887
6232,6381,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)cccc3S(=O)(=O)O,SOAXSXVANWREKD-UHFFFAOYSA-N,-0.901,251.60036,-32.60345,455.83577,5.58494,-948.90327,-0.16305,-0.09269,-948.93798,-0.1652,-0.09595,1471.298451125,-797.55987,-0.12545,-0.05698
6233,6382,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,SQNHCAKHQOTLDK-UHFFFAOYSA-N,-2.393,241.89125,-14.30512,444.51874,5.49206,-1166.98928,-0.16125,-0.08188,-1167.00585,-0.15113,-0.07669,1532.065379187,-848.6045,-0.12628,-0.04317
6234,6383,N1C=C(O)Nc(c12)cc3c(c2O)c(O)cc(c3)O,SRAJUZHBADZZPU-UHFFFAOYSA-N,-3.11,228.85751,-15.29736,423.9266,5.32307,-968.69974,-0.15334,-0.07243,-968.71758,-0.14722,-0.07202,1272.313532695,-1325.71096,-0.18343,-0.11853
6235,6384,N1C=C(O)Nc(c12)c(O)c3c(c2O)cccc3,SSQXXHQVDPCOAE-UHFFFAOYSA-N,-3.446,253.46266,-39.99032,458.42931,5.60622,-903.88149,-0.12186,-0.03457,-903.9269,-0.13525,-0.04749,1562.115830634,-1514.08655,-0.18081,-0.11142
6236,6385,N1C=C(N)Nc(c12)c(N)c3c(c2N)ccc(N)c3N,SURPTVSQGXTFCV-UHFFFAOYSA-N,-4.075,233.9477,-34.20973,434.68736,5.41138,-737.98767,-0.12842,-0.05182,-738.02667,-0.13555,-0.06491,1131.997763114,-968.72259,-0.15359,-0.07514
6237,6386,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)c(c3)C(=O)O,SVKFACAPBXGYQB-UHFFFAOYSA-N,-2.241,271.22767,-38.11004,502.1795,5.96527,-1137.30317,-0.1713,-0.1117,-1137.3418,-0.17108,-0.11156,1870.126621276,-797.5789,-0.12394,-0.04576
6238,6387,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,SWAOKFQUXKFBCP-UHFFFAOYSA-N,-2.392,230.00983,-45.69326,425.81642,5.33858,-947.85699,-0.11514,-0.04644,-947.90596,-0.12462,-0.05707,1406.773954908,-1137.32363,-0.17816,-0.12975
6239,6388,N1C=C(F)Nc(c12)c(F)c3c(c2F)ccc(F)c3,SXQXUYBXCIAHOZ-UHFFFAOYSA-N,-4.451,292.12604,-54.74922,546.61136,6.32991,-1325.66792,-0.16842,-0.10764,-1325.72471,-0.16497,-0.11504,2341.000781613,-848.60112,-0.13322,-0.0427
6240,6389,N1C=CNc(c12)cc3c(c2O)c(O)c(O)cc3,SYIGDHQLFMMUDO-UHFFFAOYSA-N,-3.344,239.77923,-12.47805,439.24266,5.44876,-1166.99998,-0.16123,-0.08096,-1167.0144,-0.15154,-0.07778,1553.36339747,-872.71976,-0.12015,-0.04896
6241,6390,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)cccc3,SYQLECZALCQLTB-UHFFFAOYSA-N,-2.926,222.1547,-25.50495,414.75154,5.24777,-682.69338,-0.13616,-0.05493,-682.72224,-0.14208,-0.0659,1027.517676013,-738.00781,-0.12861,-0.0436
6242,6391,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)ccc3,TTZWCGWZDNZZMT-UHFFFAOYSA-N,-3.864,433.08399,-51.68352,709.51064,7.66679,-4312.57795,-0.22842,-0.15652,-4312.63688,-0.20606,-0.13714,6361.141196395,-872.71718,-0.11673,-0.04656
6243,6392,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)ccc3,TWTGLQBMPQTPCQ-UHFFFAOYSA-N,-3.227,221.75494,-43.75219,414.94284,5.24934,-797.54831,-0.12526,-0.04894,-797.59827,-0.13137,-0.05884,1127.312794212,-948.91965,-0.16258,-0.09395
6244,6393,N1C=CNc(c12)cc3c(c2N)cc(N)cc3N,TYJSKSWJYKAOAE-UHFFFAOYSA-N,-3.582,288.88583,-37.67783,508.9245,6.02063,-1818.93412,-0.17137,-0.10043,-1818.97862,-0.15933,-0.09489,2187.04200001,-959.1934,-0.12282,-0.03196
6245,6394,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)ccc3,TYKNIOSMQVSZOB-UHFFFAOYSA-N,-3.378,233.19068,-45.90119,429.32616,5.36738,-1023.01678,-0.12239,-0.04249,-1023.06933,-0.12937,-0.05063,1553.690872893,-948.91881,-0.16266,-0.09249
6246,6395,N1C=C(C(=O)O)Nc(c12)cc3c(c2)cc(cc3)C(=O)O,TZUMGFRXQRYBGY-UHFFFAOYSA-N,-3.511,241.69121,-38.16295,445.31786,5.49862,-793.28907,-0.12355,-0.04415,-793.33284,-0.13406,-0.05697,1250.965197679,-1167.00507,-0.16058,-0.08142
6247,6396,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,UBELDJQRCOTVDC-UHFFFAOYSA-N,-4.038,222.17903,-14.64334,413.24975,5.23544,-869.55738,-0.14801,-0.0675,-869.5745,-0.14399,-0.07014,1151.163754509,-968.71446,-0.15288,-0.07207
6248,6397,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2)cccc3,UBVGRTQSWQRZIS-UHFFFAOYSA-N,-3.388,221.78424,-26.78724,413.54917,5.2379,-682.69422,-0.12995,-0.04784,-682.72571,-0.13761,-0.05915,1024.776434914,-903.89896,-0.12199,-0.03534
6249,6398,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)c(F)c(F)c3,UCOAROXUFKXAHU-UHFFFAOYSA-N,-5.628,368.7191,-49.99449,670.13583,7.34365,-3065.75455,-0.20211,-0.14324,-3065.81128,-0.18141,-0.13028,3969.829699504,-738.00338,-0.1282,-0.05194
6250,6399,N1C=C(F)Nc(c12)cc3c(c2F)c(F)c(F)cc3,UCTADRRCKOFQOB-UHFFFAOYSA-N,-4.599,298.50727,-52.79921,536.15391,6.24409,-1325.68481,-0.17581,-0.1185,-1325.73825,-0.17097,-0.11848,2259.853257983,-1137.32013,-0.17072,-0.1112
6251,6400,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)cc(N)c3N,UCTYMUUSWLXXAC-UHFFFAOYSA-N,-3.966,257.06168,-45.92172,465.44202,5.66378,-903.88424,-0.1298,-0.03719,-903.93652,-0.13936,-0.05116,1545.863364488,-947.87297,-0.11483,-0.0463
6252,6401,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)ccc3,UCVYLABXULADOZ-UHFFFAOYSA-N,-3.138,245.81777,-37.44496,447.42567,5.51592,-848.5854,-0.13186,-0.04009,-848.62793,-0.14278,-0.05297,1418.165605184,-1325.68826,-0.168,-0.10753
6253,6402,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(cc3)C(=O)O,UDOZKKISOKICMP-UHFFFAOYSA-N,-2.824,247.78782,-39.20405,453.2657,5.56385,-848.58677,-0.13214,-0.03775,-848.63091,-0.14158,-0.05055,1400.133285517,-1167.01542,-0.16081,-0.08044
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6255,6404,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,UEOBUGSWVITVBP-UHFFFAOYSA-N,-2.655,242.80419,-39.3233,448.44334,5.52427,-793.28596,-0.12522,-0.04802,-793.33043,-0.13417,-0.06221,1249.664384171,-4312.62445,-0.22633,-0.15493
6256,6405,N1C=C(F)Nc(c12)c(F)c3c(c2F)c(F)c(F)c(F)c3,UFVHNXFAIBRVBZ-UHFFFAOYSA-N,-5.167,249.60509,-43.6096,456.11231,5.58721,-848.58803,-0.12967,-0.04245,-848.63716,-0.13924,-0.05743,1394.869626487,-797.56318,-0.1249,-0.04889
6257,6406,N1C=C(N)Nc(c12)cc3c(c2N)cccc3,UIRRDWLKTMXTBK-UHFFFAOYSA-N,-3.36,241.51117,-14.14959,443.3135,5.48217,-1166.99364,-0.16282,-0.08285,-1167.00973,-0.1531,-0.07786,1536.765510377,-1818.95341,-0.17086,-0.10041
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6259,6408,N1C=C(O)Nc(c12)cc3c(c2)cc(O)cc3O,UJWYOWJTYRAEIN-UHFFFAOYSA-N,-3.457,227.01925,-45.34223,422.78012,5.31366,-872.69653,-0.11942,-0.04894,-872.74616,-0.12609,-0.05987,1253.219863117,-793.30785,-0.12364,-0.04455
6260,6409,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,UKDXNPWJLIIKNL-UHFFFAOYSA-N,-1.786,239.48862,-37.96948,441.20645,5.46488,-793.28824,-0.12938,-0.04755,-793.33121,-0.14016,-0.06007,1275.140361795,-869.57078,-0.14762,-0.06726
6261,6410,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)c(O)c(O)c3O,UKVBAJSDWHPLMA-UHFFFAOYSA-N,-2.833,257.42121,-45.54446,467.37926,5.67967,-903.88219,-0.12596,-0.03867,-903.93418,-0.13768,-0.05284,1538.35358305,-682.70825,-0.13001,-0.04804
6262,6411,N1C=C(N)Nc(c12)cc3c(c2)c(N)c(N)c(c3)N,UMZPCKRZIWAZGU-UHFFFAOYSA-N,-3.634,297.78649,-46.93973,529.78733,6.19184,-1325.69275,-0.18123,-0.13403,-1325.73864,-0.17631,-0.13253,2223.640728108,-3065.78871,-0.20091,-0.14235
6263,6412,N1C=CNc(c12)cc3c(c2F)ccc(F)c3F,UOKOIXFRPXLAJU-UHFFFAOYSA-N,-4.455,239.79073,-12.49335,439.40499,5.4501,-1167.00008,-0.16165,-0.08081,-1167.01452,-0.15184,-0.07778,1553.848516693,-1325.70628,-0.17533,-0.1182
6264,6413,N1C=CNc(c12)cc3c(c2N)ccc(c3)N,UPESDDVVHILGCS-UHFFFAOYSA-N,-3.556,339.30007,-69.26212,623.90471,6.96424,-1702.46098,-0.19012,-0.12977,-1702.53007,-0.18759,-0.12815,3289.322463412,-903.90212,-0.12971,-0.03759
6265,6414,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,UPRFQNQKXMCXRL-UHFFFAOYSA-N,-0.795,242.40734,-13.52944,445.71057,5.50184,-1166.99448,-0.16178,-0.08312,-1167.00982,-0.15161,-0.07806,1526.4797593,-848.60336,-0.13184,-0.04019
6266,6415,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,UPYVPQMZQQYJMF-UHFFFAOYSA-N,-2.266,240.65291,-12.11666,441.08958,5.46392,-1166.99855,-0.16327,-0.08313,-1167.01231,-0.15413,-0.07894,1548.316417108,-848.60546,-0.13217,-0.03835
6267,6416,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)cc(c3)N,UQEQJINIKZVERF-UHFFFAOYSA-N,-3.531,271.90705,-44.85533,494.2665,5.90033,-1137.28577,-0.16431,-0.09965,-1137.33263,-0.15998,-0.10544,1883.792797102,-4312.58468,-0.22242,-0.17637
6268,6417,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)cc3,UQOUFCHZGHKCSX-UHFFFAOYSA-N,-4.106,222.33346,-14.92042,413.56217,5.23801,-869.55183,-0.14912,-0.06675,-869.56921,-0.14574,-0.06889,1151.84950129,-793.3042,-0.12518,-0.04826
6269,6418,N1C=C(N)Nc(c12)cc3c(c2N)c(N)c(N)c(c3)N,URTZVTNMZGUKQP-UHFFFAOYSA-N,-3.977,219.51327,-37.65319,410.31988,5.2114,-797.54855,-0.12454,-0.0489,-797.59115,-0.13187,-0.05862,1151.867961922,-848.60584,-0.12959,-0.04265
6270,6419,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,USYDWFMJGBFNRT-UHFFFAOYSA-N,-0.481,231.09032,-50.25156,428.854,5.36351,-947.85217,-0.11645,-0.05033,-947.90656,-0.12396,-0.05951,1386.200551681,-1167.01115,-0.16202,-0.09063
6271,6420,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)c(N)cc3,UTIQXHYYIAZUGX-UHFFFAOYSA-N,-3.422,395.63795,-41.52914,672.47104,7.36282,-3689.16843,-0.21728,-0.14808,-3689.21472,-0.19541,-0.12971,5103.088846165,-770.41506,-0.1441,-0.06517
6272,6421,N1C(N)=C(N)Nc(c12)cc3c(c2N)ccc(N)c3N,UUVVWEMVZPBJPO-UHFFFAOYSA-N,-3.769,320.90804,-40.85343,587.98806,6.66948,-2442.34727,-0.18325,-0.12964,-2442.39437,-0.16655,-0.1211,3111.189226318,-872.71232,-0.11891,-0.04898
6273,6422,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)cc(F)c3F,UUXZESQFNGTVSU-UHFFFAOYSA-N,-5.509,246.85703,-28.68446,449.81418,5.53552,-1195.51731,-0.15014,-0.08171,-1195.55039,-0.14499,-0.08511,1427.124155178,-793.30546,-0.12956,-0.04759
6274,6423,N1C=C(F)Nc(c12)cc3c(c2)cc(F)cc3,UVLWLJGDGATTCK-UHFFFAOYSA-N,-4.312,294.61586,-39.61756,527.16814,6.17035,-1818.93181,-0.17505,-0.0977,-1818.97777,-0.16475,-0.09279,2120.107818558,-903.90061,-0.12599,-0.0391
6275,6424,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)c(O)cc3,VBDYZEQMAMDBBC-UHFFFAOYSA-N,-3.273,318.82222,-55.46268,556.22944,6.40885,-1514.08327,-0.19087,-0.13916,-1514.13842,-0.18501,-0.13607,2709.15056797,-1325.71609,-0.1802,-0.13329
6276,6425,N1C=C(N)Nc(c12)c(N)c3c(c2N)cc(N)cc3,VBKWXNRYASXIGW-UHFFFAOYSA-N,-3.706,398.14454,-43.48823,687.13615,7.48317,-3689.16498,-0.22026,-0.15345,-3689.21417,-0.19712,-0.13438,5132.146717975,-1167.01559,-0.16123,-0.08025
6277,6426,N1C(N)=C(N)Nc(c12)cc3c(c2N)c(N)c(N)cc3N,VBWYIWXVSFBMPT-UHFFFAOYSA-N,-3.548,219.24084,-22.36048,407.57328,5.18886,-682.6928,-0.13774,-0.04556,-682.7185,-0.14326,-0.0557,1041.943089948,-1702.48818,-0.18943,-0.12915
6278,6427,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)ccc3C(=O)O,VBXFQKLRZYCCOG-UHFFFAOYSA-N,-2.231,224.80638,-43.0853,417.804,5.27282,-872.70346,-0.12304,-0.04772,-872.75233,-0.13125,-0.05765,1272.243578295,-1167.01016,-0.16112,-0.08264
6279,6428,N1C=C(F)Nc(c12)c(F)c3c(c2F)cc(F)c(F)c3F,VCIVXUPSPDHVSM-UHFFFAOYSA-N,-5.154,297.98758,-47.42102,543.01325,6.30039,-1325.7002,-0.18189,-0.12282,-1325.74698,-0.18163,-0.12234,2265.065745983,-1167.01524,-0.16251,-0.08257
6280,6429,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,VDWPIEJKBAEZKZ-UHFFFAOYSA-N,-2.19,237.94592,-37.28253,436.80853,5.42879,-793.29117,-0.13115,-0.04126,-793.33263,-0.14038,-0.05263,1276.997972967,-1137.3028,-0.16397,-0.09967
6281,6430,N1C(F)=C(F)Nc(c12)cc3c(c2F)cc(F)c(F)c3F,VECCTRKDHXCNRW-UHFFFAOYSA-N,-5.624,246.79702,-40.37795,449.21172,5.53058,-848.58685,-0.12752,-0.03813,-848.63308,-0.13976,-0.05116,1413.706954931,-869.56506,-0.14858,-0.06658
6282,6431,N1C(F)=C(F)Nc(c12)c(F)c3c(c2F)c(F)cc(F)c3,VENNACQXURTJHO-UHFFFAOYSA-N,-5.469,300.52394,-56.4331,535.27992,6.23692,-1325.68008,-0.1705,-0.1168,-1325.73784,-0.16758,-0.12123,2229.901895675,-797.56394,-0.12435,-0.04866
6283,6432,N1C=CNc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,VGKURKVORSXNNQ-UHFFFAOYSA-N,-3.048,213.46933,-27.78843,400.11172,5.12762,-722.40538,-0.12812,-0.04734,-722.43743,-0.13475,-0.05765,1038.591745601,-947.8679,-0.11624,-0.05001
6284,6433,N1C=C(F)Nc(c12)cc3c(c2F)c(F)ccc3,VHEDLEZXWWKCMZ-UHFFFAOYSA-N,-4.192,376.33644,-58.77284,664.37586,7.29638,-3065.75262,-0.20296,-0.13189,-3065.82039,-0.18466,-0.11935,3967.637363231,-3689.20828,-0.21563,-0.14674
6285,6434,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)ccc3,VHNLPBKAFYUXIQ-UHFFFAOYSA-N,-3.522,308.78138,-58.81784,580.04371,6.60429,-1514.06051,-0.18124,-0.12451,-1514.11974,-0.17932,-0.12684,2874.706722258,-2442.37415,-0.1825,-0.12893
6286,6435,N1C(O)=C(O)Nc(c12)cc3c(c2O)cc(O)c(c3)O,VHQFUKZYJMFTRF-UHFFFAOYSA-N,-3.168,210.99329,-26.83953,398.54225,5.11474,-647.24088,-0.12975,-0.05451,-647.27134,-0.13297,-0.0627,900.640894278,-1195.53216,-0.14993,-0.08168
6287,6436,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)ccc(S(=O)(=O)O)c3S(=O)(=O)O,VIKYZILMXQNNIO-UHFFFAOYSA-N,-0.541,209.85722,-14.2448,394.43977,5.08108,-671.25357,-0.13934,-0.05721,-671.27028,-0.14024,-0.06479,919.269652627,-1818.95235,-0.17473,-0.09748
6288,6437,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)cc3S(=O)(=O)O,VIMRIQDVUVMAOE-UHFFFAOYSA-N,-1.023,314.52891,-55.50258,545.675,6.32223,-1514.07404,-0.19146,-0.14073,-1514.12917,-0.18564,-0.13668,2758.25136182,-1514.10837,-0.19001,-0.13835
6289,6438,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)ccc3,VJFCSJBRWQELRA-UHFFFAOYSA-N,-3.244,229.8528,-27.69316,425.29377,5.33429,-737.9916,-0.13353,-0.04568,-738.02374,-0.14101,-0.05731,1153.059016521,-3689.20358,-0.2187,-0.1521
6290,6439,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cccc3S(=O)(=O)O,VJJYYTDXFRKKRZ-UHFFFAOYSA-N,-1.796,391.84476,-48.80698,661.94769,7.27646,-3689.14628,-0.21822,-0.15985,-3689.20234,-0.19387,-0.1433,5239.047870159,-682.70626,-0.13784,-0.04589
6291,6440,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)ccc(C(=O)O)c3C(=O)O,VKFKBKLXPIUJAS-UHFFFAOYSA-N,-2.348,300.13808,-52.13994,530.16471,6.19494,-1325.69546,-0.17698,-0.11613,-1325.74798,-0.17576,-0.11976,2239.680061785,-872.71964,-0.12285,-0.04735
6292,6441,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,VLLMNSCFPJITTK-UHFFFAOYSA-N,-0.538,224.94167,-16.40799,420.69967,5.29658,-869.55838,-0.1492,-0.06975,-869.57722,-0.14404,-0.0702,1123.78080393,-1325.72155,-0.18136,-0.12232
6293,6442,N1C=CNc(c12)cc3c(c2N)c(N)ccc3,VMJOQMFFJUDDKK-UHFFFAOYSA-N,-3.628,218.13418,-32.01709,406.26457,5.17812,-797.56199,-0.12363,-0.04433,-797.5994,-0.13321,-0.05473,1168.287725273,-793.30815,-0.13111,-0.04141
6294,6443,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)c(O)cc3,VNGFMXYIVTYBQZ-UHFFFAOYSA-N,-3.08,246.65315,-11.99675,450.00004,5.53705,-1266.14137,-0.16626,-0.08634,-1266.155,-0.15509,-0.08054,1689.950941255,-848.60404,-0.12758,-0.03875
6295,6444,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(cc3)C(=O)O,VNRCRWSLKCRSLF-UHFFFAOYSA-N,-2.289,234.58466,-14.51885,432.41301,5.39271,-1067.85353,-0.1583,-0.07642,-1067.87031,-0.15001,-0.07425,1406.977540638,-1325.70228,-0.17009,-0.11669
6296,6445,N1C=CNc(c12)cc3c(c2N)cc(N)c(N)c3N,VNYKNSWEDARCAP-UHFFFAOYSA-N,-3.6,226.47197,-47.16298,421.51599,5.30328,-872.70031,-0.12142,-0.047,-872.75469,-0.13,-0.05873,1260.855356321,-722.41863,-0.12802,-0.04738
6297,6446,N1C=C(N)Nc(c12)c(N)c3c(c2N)c(N)cc(c3)N,VOGMZRREQPMBEX-UHFFFAOYSA-N,-4.018,208.46007,-20.19238,392.35472,5.06396,-647.25193,-0.1312,-0.05342,-647.27511,-0.13556,-0.06189,921.00507475,-3065.78566,-0.20192,-0.13132
6298,6447,N1C=C(C(=O)O)Nc(c12)cc3c(c2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,VOYICWSOEZATOY-UHFFFAOYSA-N,-2.388,228.4855,-48.8417,422.382,5.31039,-947.85785,-0.11694,-0.05141,-947.9132,-0.12822,-0.0593,1418.504144583,-1514.08367,-0.18045,-0.12393
6299,6448,N1C=CNc(c12)cc3c(c2O)cccc3O,VPGVNXWSFCLXPU-UHFFFAOYSA-N,-3.388,254.79682,-44.8324,460.87657,5.62631,-903.88392,-0.13036,-0.03592,-903.93362,-0.1426,-0.04853,1550.718109598,-647.25202,-0.12936,-0.0546
6300,6449,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,VQAMTDRJEDBUGI-UHFFFAOYSA-N,-0.887,237.99424,-15.68975,440.47375,5.45887,-1067.84201,-0.1571,-0.07952,-1067.86004,-0.14797,-0.07498,1372.818806019,-671.26334,-0.13906,-0.05728
6301,6450,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,VQEDXOMEIKCLDH-UHFFFAOYSA-N,-2.737,247.47657,-39.65619,451.15948,5.54656,-848.58605,-0.12654,-0.03863,-848.63168,-0.13773,-0.05201,1409.160440414,-1514.09975,-0.19052,-0.1399
6302,6451,N1C=C(O)Nc(c12)cc3c(c2)cccc3,VQJVKZWLMADOTB-UHFFFAOYSA-N,-3.43,228.84638,-15.01888,423.68461,5.32108,-968.69845,-0.15327,-0.0732,-968.71605,-0.1469,-0.07297,1274.74716235,-738.00634,-0.13361,-0.04632
6303,6452,N1C=CNc(c12)cc3c(c2F)cccc3,VTBXOTDWFHGYAN-UHFFFAOYSA-N,-4.062,235.5416,-14.11007,434.82478,5.41251,-1067.8533,-0.15682,-0.07749,-1067.86947,-0.14835,-0.07517,1395.747662419,-3689.18419,-0.21706,-0.15871
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6313,6462,N1C=CNc(c12)cc3c(c2O)cccc3,WGXXSHVWPPCZET-UHFFFAOYSA-N,-3.589,216.88855,-14.94731,406.20047,5.17759,-770.40923,-0.14362,-0.06415,-770.42674,-0.1416,-0.06863,1022.969609694,-1067.85662,-0.15641,-0.07926
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6338,6487,N1C=C(N)Nc(c12)cc3c(c2)c(N)ccc3,XIBKLZNJWSJQJP-UHFFFAOYSA-N,-3.198,383.66399,-45.12349,624.50751,6.96919,-3689.14976,-0.22487,-0.16349,-3689.20119,-0.20198,-0.14641,5339.736199432,-4936.02264,-0.23832,-0.17691
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6343,6492,N1C=C(F)Nc(c12)c(F)c3c(c2)ccc(F)c3,XMXLCLJYOZMDRN-UHFFFAOYSA-N,-4.322,235.14966,-12.44518,433.55699,5.4021,-1067.8575,-0.15778,-0.07937,-1067.8718,-0.14967,-0.07753,1401.953464315,-3065.79392,-0.20279,-0.13556
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6345,6494,N1C(N)=C(N)Nc(c12)cc3c(c2)cccc3,XOKWJTDONKTMNC-UHFFFAOYSA-N,-2.929,239.49234,-34.91783,439.64491,5.45206,-793.28754,-0.12026,-0.04205,-793.32654,-0.12728,-0.0516,1272.231896515,-770.41587,-0.14326,-0.06018
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6347,6496,N1C=C(N)Nc(c12)cc3c(c2N)cc(N)c(c3)N,XQUZQKWJOGPUQV-UHFFFAOYSA-N,-3.73,247.12043,-13.57835,452.04915,5.55386,-1266.13568,-0.16518,-0.08571,-1266.1512,-0.15369,-0.07907,1682.593218661,-947.86652,-0.11613,-0.04846
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6351,6500,N1C(F)=C(F)Nc(c12)cc3c(c2)c(F)ccc3,XTKZDSWVZDYWAH-UHFFFAOYSA-N,-4.887,222.82685,-14.09655,414.74036,5.24768,-869.55737,-0.14987,-0.06777,-869.5735,-0.14632,-0.07013,1146.7364331,-3689.18767,-0.22347,-0.16238
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6356,6505,N1C=CNc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3,XVKFUJOSBJGHEE-UHFFFAOYSA-N,-2.831,285.76596,-22.05364,511.34712,6.04051,-1818.93562,-0.17871,-0.11303,-1818.96012,-0.16901,-0.10759,2197.137335193,-1067.87219,-0.15726,-0.07891
6357,6506,O=C(O)C(N1)=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(C(=O)O)c3C(=O)O,XWCHBPZVKPUFKN-UHFFFAOYSA-N,-2.114,339.82111,-63.46086,596.93707,6.74293,-1702.47704,-0.20467,-0.15249,-1702.53937,-0.19525,-0.14384,3211.398251199,-1514.1138,-0.19325,-0.14246
6358,6507,N1C=C(O)Nc(c12)c(O)c3c(c2)cc(O)c(O)c3O,XWJGSUURFSGFDM-UHFFFAOYSA-N,-3.08,238.30108,-34.72327,437.64744,5.43567,-793.28752,-0.12971,-0.04231,-793.32717,-0.13984,-0.05485,1279.875081233,-793.30494,-0.11993,-0.04178
6359,6508,N1C=C(F)Nc(c12)c(F)c3c(c2F)cc(F)c(F)c3,XWJZUPTWVUFFRV-UHFFFAOYSA-N,-4.975,259.87708,-46.38954,473.33032,5.72851,-903.88171,-0.12207,-0.04669,-903.93269,-0.13266,-0.05979,1516.414218247,-797.5728,-0.12543,-0.04829
6360,6509,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(cc3)C(=O)O,XWSFRHJQYXRZKM-UHFFFAOYSA-N,-2.373,377.99561,-44.79,606.50828,6.82148,-3689.13729,-0.21097,-0.16625,-3689.1902,-0.19276,-0.15415,5537.454578645,-1266.15219,-0.16472,-0.08508
6361,6510,N1C=CNc(c12)cc3c(c2)c(N)c(N)c(N)c3N,XYQLIJYEWUMVGM-UHFFFAOYSA-N,-3.415,215.56016,-22.18028,406.32831,5.17864,-627.39543,-0.13123,-0.05423,-627.42074,-0.13514,-0.06488,900.403852393,-1325.70467,-0.17087,-0.11793
6362,6511,N1C=CNc(c12)cc3c(c2O)cc(O)cc3O,XZBCMILMJJSVPY-UHFFFAOYSA-N,-3.471,230.58558,-33.26836,426.25757,5.3422,-737.99332,-0.13296,-0.04727,-738.03126,-0.14024,-0.05986,1150.11947064,-793.30518,-0.13145,-0.0465
6363,6512,N1C(F)=C(F)Nc(c12)cc3c(c2F)c(F)c(F)c(F)c3F,XZTISDLZCRXLEO-UHFFFAOYSA-N,-5.582,338.95615,-63.23235,622.04098,6.94895,-1702.47501,-0.19878,-0.1468,-1702.53717,-0.19406,-0.14293,3262.304547309,-872.72254,-0.12073,-0.04213
6364,6513,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,YAABQEUSEIOKNS-UHFFFAOYSA-N,-2.296,231.60172,-13.57341,425.06445,5.33241,-1067.85199,-0.15675,-0.07591,-1067.86794,-0.14947,-0.07511,1437.808101376,-869.57007,-0.1493,-0.06754
6365,6514,N1C(N)=C(N)Nc(c12)cc3c(c2N)cccc3N,YABMURCFXXWTSA-UHFFFAOYSA-N,-3.458,229.22097,-15.62902,425.1896,5.33343,-968.69902,-0.1507,-0.07118,-968.71741,-0.1438,-0.07087,1272.314941909,-1514.09417,-0.18319,-0.12583
6366,6515,N1C=C(O)Nc(c12)c(O)c3c(c2)c(O)ccc3O,YATSDDXKDIBINF-UHFFFAOYSA-N,-3.231,242.48257,-41.26845,447.32891,5.51513,-793.28242,-0.12675,-0.05002,-793.32945,-0.13548,-0.06378,1257.28540851,-722.4176,-0.12873,-0.04513
6367,6516,N1C=C(F)Nc(c12)cc3c(c2F)cccc3F,YBZCEXKVSPSFIY-UHFFFAOYSA-N,-4.158,216.5813,-16.54365,405.61707,5.17281,-770.40956,-0.14357,-0.06224,-770.42879,-0.14146,-0.06646,1025.228147384,-2442.3691,-0.19178,-0.11476
6368,6517,N1C=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ccc3C(=O)O,YCJVRKNHYVWCSM-UHFFFAOYSA-N,-2.532,358.24249,-74.48995,639.19672,7.08974,-1890.84402,-0.20084,-0.14922,-1890.91826,-0.19629,-0.14448,3852.500213063,-3065.7975,-0.20435,-0.12805
6369,6518,N1C=CNc(c12)cc3c(c2)c(O)ccc3O,YCXGQQBJPOHLMC-UHFFFAOYSA-N,-3.404,212.16831,-15.965,400.15233,5.12796,-671.24774,-0.13994,-0.05923,-671.26606,-0.13982,-0.06468,899.693974746,-1818.9567,-0.1777,-0.11196
6370,6519,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)ccc(c3)S(=O)(=O)O,YDGJAMQKMYRWAN-UHFFFAOYSA-N,-1.098,265.15814,-50.47643,476.5791,5.75518,-959.18165,-0.12937,-0.03677,-959.2376,-0.13984,-0.04907,1686.449799301,-1702.50496,-0.20373,-0.15156
6371,6520,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,YDUPZIFYBRAVQI-UHFFFAOYSA-N,-0.891,232.278,-49.29008,430.92917,5.38054,-947.85262,-0.11655,-0.04801,-947.90758,-0.12397,-0.05652,1378.711589018,-793.30451,-0.12984,-0.04287
6372,6521,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cccc3,YIJVMBCLGCCIFG-UHFFFAOYSA-N,-1.665,401.7647,-51.2712,670.86446,7.34963,-3689.15995,-0.21726,-0.14475,-3689.21812,-0.19913,-0.12846,5149.573467516,-903.90172,-0.12184,-0.04661
6373,6522,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(C(=O)O)c(c3)C(=O)O,YJJNZYYXIUETLX-UHFFFAOYSA-N,-2.015,221.45462,-12.67927,411.61409,5.22202,-869.56134,-0.14864,-0.06926,-869.57621,-0.14502,-0.07235,1158.443065429,-3689.174,-0.20966,-0.1653
6374,6523,N1C=C(N)Nc(c12)cc3c(c2N)c(N)ccc3N,YKEDSPXUSOUQTL-UHFFFAOYSA-N,-3.624,317.89862,-61.66865,587.28977,6.66375,-1514.06601,-0.18005,-0.12388,-1514.12818,-0.17781,-0.12668,2753.909459417,-627.40668,-0.13118,-0.05458
6375,6524,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)c(N)c(N)c3N,YKPSCMRCLJQGOR-UHFFFAOYSA-N,-3.429,225.95756,-45.33137,420.98285,5.29891,-872.69403,-0.11973,-0.0543,-872.74323,-0.12611,-0.06291,1260.626729296,-738.00831,-0.13306,-0.04746
6376,6525,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,YKXOZBWQWQGDSD-UHFFFAOYSA-N,-0.798,368.93603,-47.19506,657.12769,7.2369,-3065.76565,-0.20542,-0.13327,-3065.81978,-0.18289,-0.11525,3950.776716868,-1702.50265,-0.19777,-0.14567
6377,6526,N1C=C(N)Nc(c12)cc3c(c2)cccc3,YLDBIHQMMNFRDY-UHFFFAOYSA-N,-3.266,299.44323,-40.84405,535.56584,6.23927,-1818.93412,-0.17936,-0.09807,-1818.98116,-0.16535,-0.09045,2037.149156882,-1067.86737,-0.15644,-0.07551
6378,6527,N1C=C(N)Nc(c12)c(N)c3c(c2)c(N)ccc3,YMQMQKIGUSMOPM-UHFFFAOYSA-N,-3.468,227.36611,-15.06523,420.33614,5.2936,-968.70538,-0.15211,-0.07173,-968.72304,-0.1461,-0.07249,1287.681274567,-968.71316,-0.15035,-0.07093
6379,6528,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(c3)C(=O)O,YOQBKZVKTVFSDV-UHFFFAOYSA-N,-1.898,225.63077,-28.50325,422.74522,5.31337,-682.6934,-0.12479,-0.04798,-682.72699,-0.13242,-0.06072,1003.304280707,-793.30056,-0.12668,-0.05016
6380,6529,N1C=CNc(c12)c(F)c3c(c2F)c(F)c(F)cc3F,YPNOHSAXOCQOAT-UHFFFAOYSA-N,-4.575,219.20942,-16.67315,412.21411,5.22695,-770.40261,-0.1438,-0.06595,-770.42185,-0.14078,-0.06841,1001.564033267,-770.4222,-0.1434,-0.06227
6381,6530,N1C=CNc(c12)cc3c(c2)c(F)c(F)c(F)c3F,YPRHXJOMZSIXJQ-UHFFFAOYSA-N,-4.515,227.24135,-12.46887,419.43835,5.28623,-968.70336,-0.155,-0.07105,-968.7179,-0.14999,-0.0724,1291.992142716,-1890.8751,-0.19988,-0.14828
6382,6531,N1C(N)=C(N)Nc(c12)cc3c(c2)c(N)ccc3N,YRILICALHMXSIG-UHFFFAOYSA-N,-3.223,225.40307,-43.88257,419.43421,5.2862,-872.70403,-0.1221,-0.05065,-872.75333,-0.12899,-0.05912,1260.817139762,-671.25739,-0.1395,-0.05927
6383,6532,N1C=CNc(c12)cc3c(c2)c(F)ccc3F,YSHQNNPSXXHFEB-UHFFFAOYSA-N,-4.236,456.2139,-48.11571,755.57553,8.04484,-4935.96087,-0.23671,-0.17362,-4936.01408,-0.21755,-0.15896,7888.601909826,-959.20158,-0.12927,-0.03724
6384,6533,O=C(O)C(N1)=C(C(=O)O)Nc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,YSRMXUKKFLFIHX-UHFFFAOYSA-N,-1.897,223.31269,-30.63905,416.57435,5.26273,-682.6947,-0.12202,-0.04259,-682.7304,-0.12986,-0.05431,1016.062370713,-947.86851,-0.11622,-0.04806
6385,6534,N1C=C(F)Nc(c12)cc3c(c2)cccc3,YTVGYPDRXASMRA-UHFFFAOYSA-N,-4.031,314.07146,-58.60365,556.60988,6.41197,-1514.06029,-0.18531,-0.12792,-1514.11931,-0.17726,-0.12285,2751.619110708,-3689.20018,-0.21547,-0.14319
6386,6535,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)c(c3)N,YUECYGZTJMIRME-UHFFFAOYSA-N,-3.529,251.07673,-33.1189,458.56328,5.60732,-948.90065,-0.15743,-0.09379,-948.93522,-0.1551,-0.09653,1450.264581771,-869.57428,-0.14847,-0.06906
6387,6536,N1C(O)=C(O)Nc(c12)cc3c(c2)c(O)c(O)c(c3)O,YUMOZKXWTMWCJQ-UHFFFAOYSA-N,-3.055,230.65921,-14.03034,428.47455,5.36039,-968.69673,-0.15431,-0.07537,-968.71279,-0.14818,-0.07387,1257.885945826,-1514.09125,-0.17936,-0.12342
6388,6537,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(cc3)S(=O)(=O)O,YUWUKMKEJGACTJ-UHFFFAOYSA-N,-0.6,222.41675,-39.21173,412.31324,5.22776,-872.7142,-0.1222,-0.05015,-872.75899,-0.13229,-0.05864,1296.748854718,-872.71094,-0.11936,-0.0539
6389,6538,N1C=CNc(c12)c(F)c3c(c2F)cc(F)cc3,YUXJAKKTLGDHPQ-UHFFFAOYSA-N,-4.472,293.62215,-42.35326,522.29642,6.13037,-1818.93445,-0.16755,-0.10346,-1818.98259,-0.15392,-0.09915,2141.58677942,-3065.79936,-0.20439,-0.13244
6390,6539,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)cc3C(=O)O,YVZCAJNNLDLYLU-UHFFFAOYSA-N,-2.427,273.80722,-47.52666,492.66558,5.88719,-1137.27807,-0.1581,-0.10402,-1137.32879,-0.15578,-0.11182,1857.410988303,-1818.95448,-0.17878,-0.09805
6391,6540,N1C(O)=C(O)Nc(c12)cc3c(c2O)ccc(c3)O,YXMDCDPIZUXHFT-UHFFFAOYSA-N,-3.213,221.31683,-39.29268,413.92464,5.24098,-797.54986,-0.12491,-0.0485,-797.59482,-0.1314,-0.05877,1131.846022061,-968.72003,-0.15172,-0.07138
6392,6541,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,YXMFQNOMEGFXMA-UHFFFAOYSA-N,-0.874,229.25853,-30.10313,423.89623,5.32282,-737.9938,-0.13355,-0.04035,-738.02821,-0.14255,-0.0522,1153.482959518,-682.70777,-0.12485,-0.04836
6393,6542,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)cc(cc3)S(=O)(=O)O,YYYGTUFUKBTDIE-UHFFFAOYSA-N,-1.93,254.58282,-41.71976,461.44782,5.631,-903.87919,-0.12779,-0.03831,-903.92588,-0.13867,-0.04749,1562.185315858,-770.41478,-0.14342,-0.06588
6394,6543,N1C=CNc(c12)cc3c(c2F)c(F)c(F)cc3F,ZAEGLZLAGLDLGP-UHFFFAOYSA-N,-4.442,326.81185,-38.96041,567.56683,6.50189,-2442.34894,-0.19257,-0.12427,-2442.39327,-0.17426,-0.11395,2972.733045422,-968.71786,-0.15447,-0.07086
6395,6544,N1C=C(N)Nc(c12)cc3c(c2)cc(N)cc3,ZBOXJLUFQHYWLX-UHFFFAOYSA-N,-2.965,227.34453,-42.77266,419.18584,5.28416,-947.86207,-0.11707,-0.04425,-947.91129,-0.12946,-0.05428,1436.612648745,-872.71946,-0.12187,-0.05026
6396,6545,N1C=C(F)Nc(c12)cc3c(c2)ccc(F)c3,ZBQQJPKKMVCICQ-UHFFFAOYSA-N,-4.216,270.64716,-55.75635,486.39679,5.83575,-1014.46987,-0.12195,-0.03914,-1014.52952,-0.13811,-0.04345,1845.024793997,-4936.01223,-0.23455,-0.17204
6397,6546,N1C=C(F)Nc(c12)c(F)c3c(c2F)cccc3F,ZBTCVOSYKCANJE-UHFFFAOYSA-N,-4.698,291.20731,-33.8499,518.35754,6.09804,-1818.93059,-0.17745,-0.10399,-1818.96915,-0.16859,-0.09802,2162.789149919,-682.70814,-0.122,-0.04267
6398,6547,N1C=C(O)Nc(c12)c(O)c3c(c2)cc(O)c(c3)O,ZDUYOGDVWWWMMW-UHFFFAOYSA-N,-3.02,229.84512,-48.03986,425.1944,5.33347,-947.85357,-0.11471,-0.04197,-947.90632,-0.12526,-0.05429,1413.286500383,-1514.08584,-0.18474,-0.12738
6399,6548,O=S(=O)(O)C(N1)=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3)S(=O)(=O)O,ZEVDPNLKNZUUNO-UHFFFAOYSA-N,-0.689,395.05167,-40.81791,634.85349,7.0541,-3689.16116,-0.22085,-0.1598,-3689.20575,-0.20397,-0.14475,5353.875002119,-948.91574,-0.15703,-0.0937
6400,6549,N1C=CNc(c12)cc3c(c2)c(N)cc(c3)N,ZFKJAKYTEGCVAU-UHFFFAOYSA-N,-3.556,225.11576,-13.6659,414.59146,5.24646,-968.70432,-0.153,-0.0698,-968.72051,-0.14813,-0.07001,1308.251121178,-968.71203,-0.15353,-0.07512
6401,6550,N1C=C(C(=O)O)Nc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(C(=O)O)c(c3)C(=O)O,ZIIDKONGNINQHZ-UHFFFAOYSA-N,-2.41,284.97456,-36.2972,505.2165,5.9902,-1818.93295,-0.16836,-0.10084,-1818.97466,-0.15921,-0.09712,2207.301333524,-872.72858,-0.12224,-0.04983
6402,6551,N1C=CNc(c12)cc3c(c2C(=O)O)ccc(c3)C(=O)O,ZIMMMIYILXVJJH-UHFFFAOYSA-N,-3.486,234.56394,-14.64313,432.46867,5.39317,-1067.85271,-0.15765,-0.07807,-1067.86964,-0.14946,-0.07611,1408.379029249,-1818.95397,-0.16718,-0.10339
6403,6552,N1C(F)=C(F)Nc(c12)cc3c(c2F)ccc(F)c3,ZJOXIPZMSBLGIZ-UHFFFAOYSA-N,-4.817,197.70356,-15.96984,376.89597,4.9371,-570.87964,-0.19104,-0.12491,-570.89203,-0.20766,-0.13474,768.937655437,-1137.29647,-0.15749,-0.10404
6404,6553,N1C=CNc(c12)c(O)c3c(c2O)c(O)cc(c3)O,ZKIHGDJMCXXXPB-UHFFFAOYSA-N,-3.063,213.12441,-38.99879,400.1058,5.12758,-796.34451,-0.18234,-0.11076,-796.38348,-0.18919,-0.12523,1112.211682275,-797.56434,-0.12459,-0.04852
6405,6554,N1C=CNc(c12)cc3c(c2)c(S(=O)(=O)O)cc(c3)S(=O)(=O)O,ZLHMZLRIOSFZIP-UHFFFAOYSA-N,-1.836,216.2273,-30.3552,404.56201,5.16415,-871.52108,-0.17094,-0.12582,-871.55033,-0.17734,-0.13251,1251.586689867,-738.00785,-0.13357,-0.04078
6406,6555,N1C=CNc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)cc3C(=O)O,ZLISBCIHPBUTLO-UHFFFAOYSA-N,-3.049,230.45911,-40.74719,424.71413,5.32953,-792.09304,-0.15571,-0.09141,-792.13478,-0.16521,-0.10668,1246.623997346,-903.89704,-0.12787,-0.03871
6407,6556,N1C=C(O)Nc(c12)cc3c(c2)c(O)c(O)cc3,ZMOPOYOUCVMNRA-UHFFFAOYSA-N,-3.612,271.87825,-25.05043,481.43359,5.79501,-1817.69982,-0.21348,-0.16317,-1817.72124,-0.22819,-0.15736,2179.323717979,-2442.37598,-0.19215,-0.12359
6408,6557,N1C=CNc(c12)cc3c(c2N)c(N)cc(c3)N,ZNZCXTICOUMVIZ-UHFFFAOYSA-N,-3.573,289.30385,-55.94259,553.69152,6.38802,-1324.41679,-0.21211,-0.1591,-1324.46663,-0.232,-0.16286,2275.588620691,-947.87816,-0.11691,-0.04371
6409,6558,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)ccc3N,ZOTZVSYADBXGGF-UHFFFAOYSA-N,-3.534,224.84083,-36.40536,416.43683,5.2616,-1021.83378,-0.16853,-0.11973,-1021.8705,-0.17253,-0.12812,1522.211253946,-1014.49156,-0.12198,-0.03969
6410,6559,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2)c(S(=O)(=O)O)c(cc3)S(=O)(=O)O,ZQEAPVZRWLNSPT-UHFFFAOYSA-N,-1.203,209.83758,-34.45984,392.68327,5.06666,-796.34648,-0.183,-0.113,-796.38273,-0.19202,-0.12443,1131.97451602,-1818.95088,-0.17705,-0.10378
6411,6560,N1C=C(O)Nc(c12)c(O)c3c(c2O)c(O)ccc3O,ZRLATVRPTDRVAG-UHFFFAOYSA-N,-3.13,320.75304,-33.18459,566.07508,6.48965,-2441.10844,-0.24139,-0.17922,-2441.1393,-0.23878,-0.1658,2931.106698298,-947.87075,-0.11442,-0.04182
6412,6561,N1C(N)=C(N)Nc(c12)c(N)c3c(c2N)c(N)c(N)c(N)c3N,ZSTBKGTVSIFFNR-UHFFFAOYSA-N,-3.485,204.63566,-16.48575,388.12022,5.02921,-670.03318,-0.19381,-0.12948,-670.04617,-0.20985,-0.1362,866.744347173,-3689.19826,-0.21992,-0.15883
6413,6562,N1C=C(S(=O)(=O)O)Nc(c12)cc3c(c2S(=O)(=O)O)cccc3,ZTAQUKTXKUKWJM-UHFFFAOYSA-N,-1.534,369.62623,-91.4186,681.89437,7.44015,-2077.92846,-0.22533,-0.17332,-2078.01206,-0.24207,-0.18029,4439.640028439,-968.71892,-0.15276,-0.06963
6414,6563,N1C(O)=C(O)Nc(c12)cc3c(c2O)c(O)ccc3O,ZTKGCWJSVHACNF-UHFFFAOYSA-N,-3.222,228.84856,-13.48172,425.16971,5.33327,-1066.62924,-0.22119,-0.15043,-1066.63832,-0.21561,-0.14884,1354.742040792,-1818.95305,-0.16813,-0.10076
6415,6564,N1C=C(S(=O)(=O)O)Nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ccc3S(=O)(=O)O,ZTMKPVHMPUHYEO-UHFFFAOYSA-N,-0.601,343.88122,-38.78792,575.09824,6.5637,-3064.49006,-0.23193,-0.19541,-3064.5273,-0.23872,-0.18565,4194.215069491,-1067.86856,-0.15707,-0.07766
6416,6565,N1C=CNc(c12)c(F)c3c(c2F)c(F)ccc3F,ZUUZLDFKMQFDBX-UHFFFAOYSA-N,-4.34,213.584,-43.31398,401.39768,5.13818,-796.34358,-0.18309,-0.11097,-796.38797,-0.19283,-0.12565,1106.727990577,-570.88783,-0.19189,-0.12469
6417,6566,N1C=CNc(c12)cc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O,ZVZSNQCHOIRMOM-UHFFFAOYSA-N,-1.805,225.0901,-42.62687,416.55106,5.26254,-1021.82803,-0.16349,-0.11233,-1021.87262,-0.17175,-0.12424,1527.037317646,-796.36085,-0.18191,-0.11039
6418,6567,N1C=C(F)Nc(c12)c(F)c3c(c2)c(F)cc(F)c3F,ZZSCDKHGWKJCJN-UHFFFAOYSA-N,-4.903,420.9006,-49.78138,702.34396,7.60798,-4311.28629,-0.28664,-0.22781,-4311.33685,-0.26923,-0.2091,6538.081868245,-871.53651,-0.17071,-0.1252
6419,6568,c1cccc(c12)cc3c(c2)ccnn3,BMWYMEQOMFGKSN-UHFFFAOYSA-N,-3.045,216.98639,-33.80621,406.10766,5.17683,-871.5151,-0.17039,-0.12123,-871.54856,-0.17666,-0.13069,1243.331908897,-792.10982,-0.15545,-0.09121
6420,6569,Oc1c(O)ccc(c12)cc3c(c2)c(O)cnn3,AACWFDDEVVRWNH-UHFFFAOYSA-N,-3.155,434.05222,-44.49267,684.01384,7.45755,-4311.28948,-0.25967,-0.2218,-4311.33212,-0.25434,-0.20812,6538.995876386,-1817.72228,-0.21446,-0.16232
6421,6570,Oc1ccc(O)c(c12)c(O)c3c(c2)cc(nn3)O,AADVAWWSENRRCT-UHFFFAOYSA-N,-2.998,330.94526,-44.61631,585.01131,6.64505,-2441.10017,-0.24485,-0.17763,-2441.14385,-0.24161,-0.16599,2888.464755148,-1324.44062,-0.21286,-0.15835
6422,6571,Nc1c(N)ccc(c12)c(N)c3c(c2)c(N)cnn3,AARIULDRHWFZOV-UHFFFAOYSA-N,-3.732,295.73838,-56.10239,529.62482,6.19051,-1324.42734,-0.21472,-0.15995,-1324.47717,-0.23307,-0.16326,2206.235750383,-1021.85219,-0.16795,-0.11908
6423,6572,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)ccnn3,ABHWRTGTRYLNMA-UHFFFAOYSA-N,-1.173,315.17772,-65.68291,573.21751,6.54827,-1512.80588,-0.21288,-0.16364,-1512.86558,-0.23381,-0.16785,2694.630670127,-796.36178,-0.18456,-0.11262
6424,6573,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,ABLCPDXNVNHNFX-UHFFFAOYSA-N,-3.197,230.30129,-33.10971,424.0108,5.32376,-792.08547,-0.15904,-0.0994,-792.11699,-0.16623,-0.11461,1253.14711212,-2441.1373,-0.24186,-0.17814
6425,6574,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)cc(nn3)O,ABNXFLWFAVBOMI-UHFFFAOYSA-N,-3.063,222.81336,-13.85833,416.03707,5.25832,-967.49324,-0.21906,-0.14577,-967.50269,-0.21389,-0.14648,1220.340402963,-670.04403,-0.19499,-0.12917
6426,6575,c1ccc(O)c(c12)cc3c(c2O)c(O)cnn3,ABXRIOKXJYBWKI-UHFFFAOYSA-N,-3.418,295.25468,-57.41774,529.40205,6.18868,-1324.42562,-0.2115,-0.15638,-1324.47762,-0.23148,-0.1595,2200.024256428,-2077.96354,-0.22623,-0.17245
6427,6576,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,ACRVHPOGTCPTMB-UHFFFAOYSA-N,-1.06,209.30523,-15.03129,393.71753,5.07515,-769.18696,-0.19891,-0.13428,-769.19773,-0.21087,-0.14012,990.065876192,-1066.64701,-0.22204,-0.14974
6428,6577,c1cc(F)cc(c12)cc3c(c2)ccnn3,ADAXSBXHZRICTR-UHFFFAOYSA-N,-3.81,345.8494,-40.51787,601.76985,6.78259,-3064.48318,-0.22358,-0.1863,-3064.52296,-0.22836,-0.17604,4143.225551943,-3064.52478,-0.2328,-0.19406
6429,6578,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,AEMSGUCRXUWQGL-UHFFFAOYSA-N,-2.162,295.28435,-55.61326,528.2919,6.17957,-1324.43414,-0.21015,-0.15791,-1324.48321,-0.23332,-0.16207,2171.72899338,-796.35938,-0.1845,-0.11067
6430,6579,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)cc(F)nn3,AFMDUAULCPDFHH-UHFFFAOYSA-N,-4.665,412.6714,-43.09999,720.23532,7.75481,-4311.28232,-0.25543,-0.21188,-4311.32341,-0.25509,-0.19635,6431.175334275,-1021.84631,-0.16306,-0.1117
6431,6580,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,AFQCHXSPBJGWEI-UHFFFAOYSA-N,-0.925,238.71228,-42.60267,436.7208,5.42807,-847.39172,-0.15045,-0.08777,-847.43567,-0.16058,-0.10405,1377.083440945,-4311.33114,-0.28533,-0.22613
6432,6581,Oc1cc(O)cc(c12)cc3c(c2)c(O)cnn3,AGGCTCJTQZRWCF-UHFFFAOYSA-N,-3.301,297.57442,-56.9134,534.38509,6.22958,-1324.43515,-0.21201,-0.15931,-1324.48469,-0.23174,-0.16151,2180.395875797,-871.53076,-0.16995,-0.1207
6433,6582,Oc1c(O)cc(O)c(c12)cc3c(c2O)c(O)c(nn3)O,AHWKQKMGFJQCOO-UHFFFAOYSA-N,-3.032,232.97251,-40.20909,430.83195,5.37974,-792.08986,-0.15804,-0.09988,-792.13175,-0.16693,-0.11562,1226.434716771,-4311.33678,-0.2598,-0.21997
6434,6583,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,AIDHXRJDVXNCIN-UHFFFAOYSA-N,-0.756,224.95214,-13.16899,415.22897,5.25169,-1066.62824,-0.21621,-0.14826,-1066.63716,-0.21183,-0.14982,1397.588670673,-2441.12799,-0.24549,-0.17665
6435,6584,c1cc(O)cc(c12)c(O)c3c(c2O)cc(nn3)O,AILWOPQMNZTOBX-UHFFFAOYSA-N,-3.12,265.69292,-47.52044,478.35855,5.76978,-1136.03499,-0.20582,-0.14942,-1136.07722,-0.22867,-0.15483,1833.903990389,-1324.45299,-0.21566,-0.15909
6436,6585,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,AIVKRJGBYYQJBA-UHFFFAOYSA-N,-0.841,211.42323,-32.06786,396.86611,5.10099,-796.35447,-0.18804,-0.11527,-796.38606,-0.19234,-0.12342,1116.315967044,-1512.83575,-0.21367,-0.16267
6437,6586,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,AIYHHMVVSAUJID-UHFFFAOYSA-N,-1.074,294.58232,-56.51768,526.58638,6.16557,-1324.43376,-0.20838,-0.15815,-1324.48338,-0.23145,-0.16117,2181.45482004,-792.10264,-0.1587,-0.09909
6438,6587,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,AJFCDAXAOADOBN-UHFFFAOYSA-N,-2.756,214.17871,-15.30621,399.65171,5.12385,-868.33011,-0.20565,-0.1365,-868.34174,-0.21102,-0.14166,1128.221684553,-967.50767,-0.21867,-0.14523
6439,6588,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,AKWHUOREZBYYHK-UHFFFAOYSA-N,-2.999,288.97251,-54.40963,513.26716,6.05627,-1324.42026,-0.21653,-0.16701,-1324.4692,-0.23203,-0.16557,2250.637337758,-1324.44997,-0.21238,-0.15566
6440,6589,Nc1c(N)cc(N)c(c12)c(N)c3c(c2)ccnn3,ALWAEQXDHNPVQL-UHFFFAOYSA-N,-3.727,236.47193,-35.99242,431.34139,5.38392,-847.3881,-0.15045,-0.08877,-847.42486,-0.15894,-0.10323,1395.173219064,-769.19877,-0.20016,-0.1339
6441,6590,c1c(F)c(F)cc(c12)cc3c(c2F)cc(F)nn3,AMVLARUJBOFIJJ-UHFFFAOYSA-N,-4.399,221.55691,-14.79147,412.24247,5.22718,-967.4888,-0.20966,-0.14215,-967.49894,-0.2154,-0.14434,1239.951194186,-3064.5188,-0.22458,-0.18485
6442,6591,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,ANAHVFZGQGQMQI-UHFFFAOYSA-N,-3.069,203.56261,-18.64535,387.07773,5.02066,-646.04352,-0.19672,-0.12518,-646.05883,-0.2008,-0.13472,870.68856592,-1324.45795,-0.2113,-0.1572
6443,6592,c1cc(F)cc(c12)cc3c(c2F)ccnn3,ANEKVOXKIIWOAI-UHFFFAOYSA-N,-3.794,379.00785,-38.04902,617.53987,6.91201,-3687.88476,-0.26,-0.21302,-3687.92285,-0.25742,-0.1997,5358.393136195,-4311.32866,-0.25579,-0.21015
6444,6593,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,AOCRLJWMKPTEFV-UHFFFAOYSA-N,-1.033,236.76952,-35.06779,432.40186,5.39262,-847.39058,-0.14189,-0.08928,-847.42713,-0.1525,-0.10453,1399.133925022,-847.41034,-0.15023,-0.08754
6445,6594,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,AODVMDKVVFLCID-UHFFFAOYSA-N,-3.111,305.80035,-63.04679,578.63619,6.59274,-1512.7818,-0.20797,-0.16668,-1512.83949,-0.22866,-0.17181,2814.777984309,-1324.45983,-0.21274,-0.15852
6446,6595,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,AOEDXKBKVCCEOP-UHFFFAOYSA-N,-0.714,337.61984,-76.83466,608.9414,6.84144,-1701.18604,-0.21812,-0.16323,-1701.25606,-0.2371,-0.16808,3184.391343637,-792.10868,-0.15779,-0.09962
6447,6596,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)cnn3,AOZWPTAKBYCAMT-UHFFFAOYSA-N,-4.149,247.01064,-33.49472,453.37994,5.56478,-947.66242,-0.20607,-0.15202,-947.68979,-0.22006,-0.15882,1385.661326531,-1066.64588,-0.21544,-0.14752
6448,6597,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,APEJZAJRMOWUGN-UHFFFAOYSA-N,-3.02,213.34854,-27.82072,401.75426,5.1411,-796.36427,-0.18032,-0.12258,-796.39028,-0.18552,-0.13086,1107.34270001,-1136.05687,-0.2068,-0.14874
6449,6598,c1cc(N)c(N)c(c12)cc3c(c2)c(N)c(nn3)N,AQZWSIUZRZHEJY-UHFFFAOYSA-N,-3.544,315.53776,-65.63831,557.63331,6.42037,-1512.80614,-0.21496,-0.16137,-1512.8662,-0.23471,-0.16605,2678.896951869,-796.37147,-0.18742,-0.11463
6450,6599,c1ccc(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,ARKCRNNJTNQSSN-UHFFFAOYSA-N,-4.428,229.16781,-36.23539,421.21527,5.30082,-792.084,-0.14836,-0.09794,-792.12019,-0.15849,-0.11444,1257.057060394,-1324.45715,-0.20937,-0.15755
6451,6600,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,ASEIIIHOPLEJAL-UHFFFAOYSA-N,-2.919,335.34387,-33.76295,560.34793,6.44265,-3064.48533,-0.24735,-0.19936,-3064.51703,-0.24752,-0.18819,4278.141127846,-868.34419,-0.20669,-0.13592
6452,6601,c1c(O)ccc(c12)c(O)c3c(c2)c(O)cnn3,ASZCJYJFHMRWIB-UHFFFAOYSA-N,-3.382,282.14413,-35.83394,499.32906,5.94188,-1817.70142,-0.24444,-0.17474,-1817.73768,-0.23348,-0.1623,2144.757328616,-1324.44551,-0.21743,-0.16618
6453,6602,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,ATCATRIQHDDEJV-UHFFFAOYSA-N,-3.116,221.52186,-38.36735,412.3839,5.22834,-946.67526,-0.16379,-0.11683,-946.71436,-0.17237,-0.12913,1382.765739841,-847.40553,-0.15016,-0.08852
6454,6603,c1ccc(F)c(c12)c(F)c3c(c2)c(F)cnn3,ATRCPGBFGLDJFL-UHFFFAOYSA-N,-3.807,240.42078,-47.10198,439.57294,5.45147,-847.3818,-0.16441,-0.09557,-847.43055,-0.17171,-0.11083,1368.027944108,-967.50428,-0.21081,-0.14149
6455,6604,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,ATXLJSVKYCJTJL-UHFFFAOYSA-N,-2.819,219.04844,-40.75604,410.34157,5.21158,-871.51236,-0.17921,-0.11038,-871.55519,-0.18797,-0.1249,1226.053559748,-646.05577,-0.19637,-0.12486
6456,6605,c1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)cnn3,AVIRZZDMQXMJMT-UHFFFAOYSA-N,-4.162,247.93271,-45.98693,450.85562,5.54407,-902.67866,-0.14803,-0.09764,-902.72531,-0.15672,-0.11682,1506.854144246,-3687.92591,-0.26011,-0.21147
6457,6606,Fc1cc(F)cc(c12)c(F)c3c(c2)c(F)cnn3,AVWKDJJPQMDEQB-UHFFFAOYSA-N,-4.206,218.18134,-14.70894,403.80923,5.15797,-967.47649,-0.21058,-0.14053,-967.48694,-0.21126,-0.1445,1271.191258256,-847.40861,-0.14167,-0.08915
6458,6607,c1cccc(c12)cc3c(c2)cc(nn3)O,AWGYQFZTXNUPTG-UHFFFAOYSA-N,-2.694,351.40395,-46.06577,593.37664,6.71371,-3064.48606,-0.23237,-0.19513,-3064.53212,-0.23603,-0.185,4130.549557489,-1512.81128,-0.20904,-0.16599
6459,6608,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,AWPWQMLXTSKVFR-UHFFFAOYSA-N,-0.784,220.00672,-13.45068,409.12868,5.20162,-967.48468,-0.21266,-0.14652,-967.49446,-0.2092,-0.14958,1255.088887299,-1701.21709,-0.2193,-0.16255
6460,6609,Nc1cccc(c12)c(N)c3c(c2N)c(N)c(nn3)N,AWVKLVDHULTTLQ-UHFFFAOYSA-N,-4.195,296.06685,-56.41981,530.52347,6.19788,-1324.42627,-0.21451,-0.15677,-1324.47708,-0.22974,-0.16163,2203.371072739,-947.67892,-0.20719,-0.15154
6461,6610,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,AWWPIQNSNJREFQ-UHFFFAOYSA-N,-2.768,240.64395,-37.55997,441.54651,5.46767,-847.39007,-0.13982,-0.09652,-847.42906,-0.15002,-0.11514,1371.69671574,-796.37979,-0.17991,-0.12198
6462,6611,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,AXUXFTXFKHYOBB-UHFFFAOYSA-N,-2.438,219.09711,-42.33275,410.4375,5.21237,-871.51084,-0.17786,-0.11226,-871.55427,-0.18716,-0.12638,1227.525535867,-1512.83549,-0.21578,-0.16046
6463,6612,O=C(O)c(c1)ccc(c12)cc3c(c2)c(cnn3)C(=O)O,AXXFCPPZHGDJCD-UHFFFAOYSA-N,-3.069,350.82874,-34.3754,589.15342,6.67905,-3064.49567,-0.24698,-0.19676,-3064.52952,-0.24773,-0.18327,4092.090521073,-792.09998,-0.14826,-0.09788
6464,6613,c1cc(O)cc(c12)c(O)c3c(c2)cc(nn3)O,AYCIMLONIVTDGX-UHFFFAOYSA-N,-3.232,248.04237,-44.04479,452.24178,5.55544,-902.69407,-0.13869,-0.0881,-902.7406,-0.1495,-0.1058,1513.04607779,-3064.51738,-0.24834,-0.19836
6465,6614,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,AZWDRLATMDWMPO-UHFFFAOYSA-N,-3.032,320.89589,-33.75981,561.73937,6.45407,-2441.10755,-0.23919,-0.17817,-2441.14011,-0.23851,-0.16502,2920.920155943,-1817.72345,-0.24373,-0.1739
6466,6615,c1c(N)cc(N)c(c12)c(N)c3c(c2N)ccnn3,AZZBOIRWTJQEEP-UHFFFAOYSA-N,-3.73,314.8256,-66.79076,582.44249,6.62397,-1512.80376,-0.21131,-0.16119,-1512.8653,-0.23157,-0.16472,2689.99041551,-946.69228,-0.16334,-0.11631
6467,6616,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,AZZNQTMAVLCRBZ-UHFFFAOYSA-N,-0.881,220.00227,-14.34179,408.27895,5.19465,-967.48327,-0.21055,-0.14055,-967.49325,-0.21366,-0.14342,1252.557463589,-847.40081,-0.16393,-0.09508
6468,6617,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,BAACWBJADNJLGQ-UHFFFAOYSA-N,-1.694,222.4511,-36.6135,410.43983,5.21238,-1021.83075,-0.17534,-0.11077,-1021.86819,-0.17711,-0.11937,1539.295568188,-871.52856,-0.17878,-0.10995
6469,6618,Oc1cc(O)cc(c12)c(O)c3c(c2O)cc(nn3)O,BBANJECDELZBEV-UHFFFAOYSA-N,-2.823,284.98656,-54.68739,523.06099,6.13664,-1324.41968,-0.21471,-0.15882,-1324.46795,-0.2338,-0.16324,2284.229698065,-902.69861,-0.14739,-0.09723
6470,6619,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)cnn3,BBHRXUATLSTZSW-UHFFFAOYSA-N,-4.131,241.68073,-45.60151,443.22331,5.48143,-847.39114,-0.13674,-0.09001,-847.4372,-0.15144,-0.11066,1364.055010304,-967.49287,-0.21195,-0.13984
6471,6620,c1c(O)cc(O)c(c12)cc3c(c2)c(O)c(nn3)O,BBILYROLQNWVJW-UHFFFAOYSA-N,-3.026,213.54203,-41.69979,401.12713,5.13596,-796.34417,-0.18327,-0.10968,-796.38802,-0.19273,-0.12438,1105.443759403,-3064.52011,-0.23317,-0.19398
6472,6621,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)cc(nn3)N,BBRDOMIBQVCMKH-UHFFFAOYSA-N,-4.02,222.03182,-32.01822,411.68288,5.22259,-736.78701,-0.15921,-0.10178,-736.81786,-0.16629,-0.11671,1120.301585121,-967.50115,-0.2119,-0.14586
6473,6622,Fc1cccc(c12)c(F)c3c(c2F)c(F)cnn3,BBTOKHAKJLYGTQ-UHFFFAOYSA-N,-4.089,214.85534,-33.80149,400.70635,5.1325,-871.51692,-0.18436,-0.11705,-871.55092,-0.18721,-0.12332,1251.259924334,-1324.45063,-0.21554,-0.15605
6474,6623,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,BBYHUIQJWUUQOR-UHFFFAOYSA-N,-0.926,220.02037,-36.21417,408.68187,5.19796,-946.67448,-0.17136,-0.11559,-946.7105,-0.17782,-0.12521,1389.582073946,-847.40799,-0.13968,-0.09639
6475,6624,c1ccc(F)c(c12)c(F)c3c(c2F)cc(F)nn3,BCBYROXAHIBIOW-UHFFFAOYSA-N,-4.174,316.35905,-65.50958,553.20708,6.38404,-1512.80542,-0.21564,-0.16022,-1512.86473,-0.2353,-0.16601,2692.619113437,-871.52729,-0.17749,-0.11182
6476,6625,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,BCHWVIVXJPYSEJ-UHFFFAOYSA-N,-3.058,316.74689,-68.21763,554.53688,6.39496,-1512.8065,-0.21641,-0.16032,-1512.86821,-0.23531,-0.16373,2665.581095865,-3064.53055,-0.24761,-0.1954
6477,6626,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)cc(nn3)N,BCNPJKBGJCHLBV-UHFFFAOYSA-N,-4.009,219.51342,-37.96594,407.30261,5.18664,-946.6693,-0.17284,-0.11504,-946.70782,-0.17745,-0.12328,1391.36265945,-902.71385,-0.13849,-0.0879
6478,6627,Oc1cc(O)cc(c12)cc3c(c2)c(O)c(nn3)O,BCTKDBIATNCQLQ-UHFFFAOYSA-N,-3.047,228.28254,-15.04033,423.58925,5.3203,-1066.62813,-0.2204,-0.14891,-1066.64001,-0.21335,-0.14828,1364.413783641,-2441.13609,-0.2396,-0.17715
6479,6628,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,BDKXBEQGNOYWIV-UHFFFAOYSA-N,-1.01,225.05693,-37.06212,419.06462,5.28317,-736.7775,-0.13991,-0.1032,-736.81152,-0.14868,-0.12276,1103.466558909,-1512.83348,-0.21207,-0.16033
6480,6629,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,BDLQXTRJIZXZGA-UHFFFAOYSA-N,-4.053,374.24028,-43.38784,625.77472,6.97959,-3687.87469,-0.23629,-0.20472,-3687.91702,-0.23783,-0.19398,5405.333245607,-967.49946,-0.21165,-0.1399
6481,6630,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,BDSYDHDHHKVIMJ-UHFFFAOYSA-N,-1.06,221.65845,-39.88171,411.94844,5.22477,-946.66838,-0.16906,-0.11,-946.71023,-0.17926,-0.12434,1378.870014769,-1021.85043,-0.17461,-0.11013
6482,6631,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,BDZPNUXGAWBMCW-UHFFFAOYSA-N,-3.044,221.87125,-35.49949,409.03843,5.20088,-1021.83233,-0.1678,-0.11117,-1021.86906,-0.17093,-0.12087,1552.303338457,-1324.44222,-0.21568,-0.15812
6483,6632,c1c(F)ccc(c12)c(F)c3c(c2F)c(F)cnn3,BEGPUPSBTMKYNI-UHFFFAOYSA-N,-4.193,219.06127,-30.3601,406.13621,5.17707,-946.68098,-0.168,-0.1188,-946.71148,-0.17485,-0.12473,1405.71572857,-847.40914,-0.13653,-0.09002
6484,6633,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)cnn3,BEOOBQYMVSNJJU-UHFFFAOYSA-N,-3.088,229.13597,-36.32201,421.9826,5.30711,-1096.99105,-0.15917,-0.11702,-1097.02843,-0.16492,-0.12764,1678.352905044,-796.35989,-0.18443,-0.10933
6485,6634,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,BEYADKOYNLTZNO-UHFFFAOYSA-N,-3.165,234.37814,-12.30656,432.79598,5.39586,-1165.77743,-0.22671,-0.15366,-1165.78451,-0.21847,-0.15042,1495.049390632,-736.80252,-0.15901,-0.10157
6486,6635,c1c(N)c(N)cc(c12)c(N)c3c(c2N)cc(nn3)N,BFBLCUBIMMQDNL-UHFFFAOYSA-N,-4.0,335.03389,-46.18198,589.6932,6.68348,-2441.09221,-0.23722,-0.17746,-2441.13952,-0.23778,-0.16527,2873.494971631,-871.53338,-0.18386,-0.11645
6487,6636,c1c(O)cc(O)c(c12)cc3c(c2)c(O)cnn3,BFOYANRLBIUXJF-UHFFFAOYSA-N,-3.31,330.90757,-45.07769,580.48572,6.60791,-2441.10372,-0.23711,-0.17357,-2441.14883,-0.24162,-0.16328,2897.917891111,-946.69278,-0.17083,-0.11497
6488,6637,Nc1c(N)ccc(c12)c(N)c3c(c2)ccnn3,BFVITSGXQVPIJE-UHFFFAOYSA-N,-3.823,215.38583,-15.21867,403.36349,5.15431,-868.33197,-0.2114,-0.14166,-868.34434,-0.20827,-0.1457,1118.65868193,-1512.83445,-0.21684,-0.15938
6489,6638,c1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)cnn3,BFWMSLVAVGKZFV-UHFFFAOYSA-N,-2.979,413.85649,-44.53028,674.86344,7.38245,-4311.28291,-0.26924,-0.21751,-4311.3267,-0.26222,-0.20503,6580.009377342,-1512.83578,-0.21772,-0.15954
6490,6639,Oc1c(O)ccc(c12)cc3c(c2O)c(O)c(nn3)O,BGBVUEAJBJIOTF-UHFFFAOYSA-N,-2.812,226.55773,-36.66552,423.22334,5.3173,-736.78853,-0.16015,-0.09792,-736.82517,-0.17053,-0.11837,1093.409642688,-946.68733,-0.17231,-0.11445
6491,6640,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,BGVGWONIYOLZCB-UHFFFAOYSA-N,-2.976,424.37635,-46.34727,679.86332,7.42348,-4311.29291,-0.2705,-0.2201,-4311.33845,-0.26286,-0.2054,6510.159428738,-1066.64599,-0.2197,-0.1482
6492,6641,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,BHHBOKLFAXARPQ-UHFFFAOYSA-N,-2.958,230.28676,-34.60545,423.98747,5.32357,-792.08497,-0.15604,-0.10038,-792.11852,-0.1631,-0.11632,1249.02812384,-736.79329,-0.14001,-0.10326
6493,6642,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)cnn3,BHIISOOWQGPTMY-UHFFFAOYSA-N,-2.771,366.13092,-43.78311,613.16858,6.87614,-3064.50482,-0.25385,-0.19525,-3064.54761,-0.2496,-0.17935,3971.629093299,-3687.91552,-0.23729,-0.20332
6494,6643,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)cc(F)nn3,BHRQHPKHYINUGN-UHFFFAOYSA-N,-4.612,207.93926,-30.07141,392.39038,5.06426,-721.18731,-0.18511,-0.11794,-721.21579,-0.19018,-0.13148,990.916194564,-946.68719,-0.16864,-0.10945
6495,6644,Nc1ccc(N)c(c12)cc3c(c2)cc(nn3)N,BHSUKYQXFJTIRS-UHFFFAOYSA-N,-3.581,220.37693,-13.6682,409.36821,5.20359,-967.48971,-0.21079,-0.14096,-967.4986,-0.21563,-0.14332,1243.236029908,-1021.85125,-0.16715,-0.11053
6496,6645,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,BIHGWCFNSKOHES-UHFFFAOYSA-N,-0.802,285.9792,-54.02174,505.39039,5.99162,-1324.4184,-0.20852,-0.15435,-1324.46661,-0.23137,-0.16162,2269.575348287,-946.69788,-0.16759,-0.11826
6497,6646,c1cc(O)c(O)c(c12)cc3c(c2O)c(O)c(nn3)O,BIVMHEIUPXDQTE-UHFFFAOYSA-N,-2.995,243.89519,-32.02954,445.8585,5.50306,-947.65852,-0.20049,-0.14873,-947.6852,-0.22195,-0.15765,1410.308817834,-1097.01034,-0.15864,-0.11626
6498,6647,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)cnn3,BIYFIDUGPSZYCG-UHFFFAOYSA-N,-3.064,206.16233,-28.30753,388.41145,5.0316,-721.18485,-0.18482,-0.11693,-721.21355,-0.1917,-0.13136,1004.975459579,-1165.79556,-0.22591,-0.15289
6499,6648,c1ccc(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,BJHWGWAQDSRFFA-UHFFFAOYSA-N,-2.67,215.65566,-15.72084,404.02437,5.15973,-868.33463,-0.2017,-0.13854,-868.34656,-0.21182,-0.1424,1114.654179972,-2441.12026,-0.23788,-0.1765
6500,6649,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)cc(nn3)O,BJQLUXUPFBDFHB-UHFFFAOYSA-N,-2.883,371.64333,-53.99568,681.17289,7.43423,-3064.48646,-0.24527,-0.19097,-3064.54175,-0.24465,-0.17899,3931.695790026,-2441.1329,-0.23761,-0.1725
6501,6650,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)c(F)nn3,BKVGWZHVBROQKG-UHFFFAOYSA-N,-4.953,212.94084,-14.77618,396.79924,5.10044,-868.33047,-0.20721,-0.1363,-868.34077,-0.21081,-0.1413,1134.317516289,-868.34863,-0.21086,-0.14098
6502,6651,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,BLQHASJZEQQVQG-UHFFFAOYSA-N,-0.957,227.05427,-12.50538,420.60628,5.29582,-1066.64077,-0.22151,-0.14858,-1066.64834,-0.21582,-0.14836,1369.345840194,-4311.32893,-0.26908,-0.21593
6503,6652,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,BMFHVUVBIRAMIF-UHFFFAOYSA-N,-1.102,239.0576,-12.97061,438.39314,5.44179,-1264.9223,-0.22678,-0.15647,-1264.93037,-0.21788,-0.15287,1655.109881007,-736.80576,-0.16013,-0.09799
6504,6653,c1ccc(F)c(c12)c(F)c3c(c2)cc(F)nn3,BMGJYHQJBYTJMU-UHFFFAOYSA-N,-3.767,223.7882,-45.14027,416.72523,5.26397,-946.6625,-0.16856,-0.10829,-946.71054,-0.17712,-0.12496,1364.908966791,-4311.34015,-0.27032,-0.21834
6505,6654,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,BMGNWQXECGGQBQ-UHFFFAOYSA-N,-0.796,223.32232,-44.67714,412.00428,5.22522,-1021.82017,-0.176,-0.1073,-1021.86599,-0.17788,-0.12031,1535.181452488,-792.10326,-0.15571,-0.10013
6506,6655,c1c(N)cc(N)c(c12)cc3c(c2)cc(nn3)N,BNHPXDZJXRHTQY-UHFFFAOYSA-N,-3.566,205.12931,-17.53061,386.09807,5.01262,-721.20254,-0.18567,-0.12661,-721.21758,-0.18923,-0.132,1014.540499502,-3064.53837,-0.25437,-0.19411
6507,6656,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,BNMOALCODXXCGV-UHFFFAOYSA-N,-0.845,222.60012,-13.89878,415.23352,5.25173,-967.4861,-0.21983,-0.14516,-967.49528,-0.21457,-0.14552,1227.532628039,-721.20174,-0.18592,-0.11763
6508,6657,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)ccnn3,BOGFJPIMABKCBA-UHFFFAOYSA-N,-3.749,206.80194,-22.41237,389.58423,5.04123,-721.20074,-0.18715,-0.11494,-721.22191,-0.19425,-0.12463,1007.199077834,-967.50454,-0.21185,-0.14032
6509,6658,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,BONPPMMAVVLFFQ-UHFFFAOYSA-N,-0.952,221.84889,-37.32829,411.724,5.22292,-736.78063,-0.16354,-0.09583,-736.82019,-0.17172,-0.11009,1117.595562912,-1324.44099,-0.20965,-0.15373
6510,6659,Oc1c(O)ccc(c12)cc3c(c2)ccnn3,BOQAJIYMOPTEHS-UHFFFAOYSA-N,-3.195,236.98144,-33.2778,433.19555,5.39914,-847.39454,-0.15099,-0.0905,-847.42812,-0.16009,-0.10515,1396.826369365,-947.67465,-0.20164,-0.14832
6511,6660,c1c(F)cc(F)c(c12)cc3c(c2F)c(F)cnn3,BPCURJBSBMRURZ-UHFFFAOYSA-N,-4.193,221.12115,-14.57496,411.0097,5.21706,-967.48493,-0.20992,-0.14005,-967.49479,-0.21622,-0.14162,1235.495529457,-721.19933,-0.18641,-0.11663
6512,6661,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,BPVKAARGHNPUJP-UHFFFAOYSA-N,-3.166,399.47753,-49.27551,662.1082,7.27777,-3687.89172,-0.25393,-0.20686,-3687.94169,-0.24818,-0.19135,5153.877464087,-868.34943,-0.20289,-0.13797
6513,6662,c1ccc(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,BPZHIDZKKVIDLI-UHFFFAOYSA-N,-2.896,425.97003,-45.45424,671.15399,7.35201,-4311.27811,-0.25877,-0.21358,-4311.32129,-0.25475,-0.20022,6535.09262786,-3064.52002,-0.24585,-0.18975
6514,6663,c1ccc(O)c(c12)cc3c(c2O)ccnn3,BQDKBUIBUUWJRQ-UHFFFAOYSA-N,-3.188,239.89606,-44.63897,438.50015,5.44267,-847.39344,-0.1543,-0.08707,-847.44056,-0.16539,-0.10366,1373.282702594,-868.3443,-0.20864,-0.13589
6515,6664,Fc1cc(F)cc(c12)c(F)c3c(c2)ccnn3,BQNWSHWUMALEEY-UHFFFAOYSA-N,-3.749,218.64479,-14.36287,405.06826,5.1683,-967.48164,-0.21084,-0.14122,-967.49141,-0.21189,-0.14435,1260.255993786,-1066.65771,-0.22074,-0.14787
6516,6665,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,BRSCMPHXMHWIQG-UHFFFAOYSA-N,-0.754,229.64464,-36.85867,422.77958,5.31365,-792.08826,-0.15771,-0.09574,-792.12734,-0.16703,-0.11078,1250.322611801,-1264.93996,-0.22592,-0.15563
6517,6666,Fc1cccc(c12)cc3c(c2F)c(F)cnn3,BRUJYAMXXIIHHH-UHFFFAOYSA-N,-3.772,263.16939,-45.09641,470.97752,5.7092,-1136.0269,-0.2037,-0.14654,-1136.06898,-0.22418,-0.15279,1875.142352053,-946.68149,-0.16813,-0.10785
6518,6667,c1c(F)cc(F)c(c12)cc3c(c2F)c(F)c(F)nn3,BUDLFYJKXJRJQH-UHFFFAOYSA-N,-4.485,224.08477,-35.69309,416.58712,5.26283,-736.78844,-0.16432,-0.10195,-736.8237,-0.17195,-0.11673,1109.168867575,-1021.8386,-0.17527,-0.10666
6519,6668,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,BUDNWPSPRVVMIX-UHFFFAOYSA-N,-4.731,264.33762,-44.84077,475.78277,5.74864,-1136.03959,-0.20578,-0.15041,-1136.07936,-0.22917,-0.15518,1835.275918603,-721.21648,-0.18543,-0.12614
6520,6669,Oc1c(O)cc(O)c(c12)cc3c(c2)c(O)c(nn3)O,BUIZHWCRPUFUFT-UHFFFAOYSA-N,-2.948,211.85922,-28.55171,395.54214,5.09012,-681.48019,-0.17589,-0.10491,-681.50987,-0.18276,-0.11547,1007.931509535,-967.50208,-0.21925,-0.14464
6521,6670,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)cnn3,BVWJXICMASFXMG-UHFFFAOYSA-N,-3.051,248.81557,-42.89273,452.9892,5.56158,-902.68969,-0.14476,-0.09247,-902.73095,-0.15488,-0.11105,1508.294345154,-721.21526,-0.18676,-0.11449
6522,6671,c1ccc(O)c(c12)c(O)c3c(c2)ccnn3,BWEJNDWRJADPAB-UHFFFAOYSA-N,-3.122,222.98089,-37.31408,415.2645,5.25198,-946.67753,-0.17277,-0.11551,-946.71449,-0.18016,-0.12733,1366.985141546,-736.79764,-0.1632,-0.09573
6523,6672,Fc1c(F)ccc(c12)cc3c(c2)c(F)c(F)nn3,BWMKQFIHEOLTKG-UHFFFAOYSA-N,-4.127,364.47843,-44.86512,624.60174,6.96996,-3064.50918,-0.24846,-0.19244,-3064.5537,-0.24775,-0.17922,3873.67377524,-847.41266,-0.15062,-0.09024
6524,6673,c1cccc(c12)c(O)c3c(c2)c(O)cnn3,BWRPBJWNZGSMNO-UHFFFAOYSA-N,-3.086,215.53971,-33.38005,401.97456,5.14291,-871.51045,-0.16862,-0.11444,-871.54488,-0.17671,-0.12769,1261.757739006,-967.4999,-0.21122,-0.13951
6525,6674,c1c(N)ccc(c12)cc3c(c2N)c(N)cnn3,BXDXLDCHVSEVOF-UHFFFAOYSA-N,-3.781,287.94178,-53.79878,555.75527,6.40496,-1324.42097,-0.21232,-0.15982,-1324.46839,-0.23112,-0.16353,2286.898770768,-3687.93426,-0.25411,-0.20532
6526,6675,c1ccc(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,BXFYXEKQCVIBPR-UHFFFAOYSA-N,-4.175,229.76099,-30.98486,423.42905,5.31898,-792.0874,-0.14579,-0.10083,-792.11982,-0.15561,-0.11648,1255.753197055,-4311.32461,-0.25914,-0.2119
6527,6676,c1c(F)c(F)cc(c12)cc3c(c2F)c(F)cnn3,BYMBPHWTLRZREQ-UHFFFAOYSA-N,-4.305,263.18291,-45.4047,471.46788,5.71323,-1136.02874,-0.20765,-0.14736,-1136.06891,-0.2223,-0.15586,1871.868283113,-847.41145,-0.15393,-0.08677
6528,6677,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,BZBHBHGYBRRSAQ-UHFFFAOYSA-N,-0.726,283.1494,-54.43515,517.64061,6.09216,-1324.40623,-0.21479,-0.15452,-1324.45599,-0.23038,-0.16181,2323.943723566,-967.49767,-0.21214,-0.14064
6529,6678,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,BZBXTUYHSLQUNI-UHFFFAOYSA-N,-0.713,329.21219,-47.23151,579.57278,6.60042,-2441.10393,-0.22755,-0.17325,-2441.15022,-0.23819,-0.16754,2917.814306838,-792.10645,-0.15737,-0.09547
6530,6679,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)cnn3,BZHVGHJEGVXGJU-UHFFFAOYSA-N,-4.147,222.48817,-31.3974,413.93373,5.24106,-736.78008,-0.15644,-0.10315,-736.81123,-0.16467,-0.12096,1119.13550681,-1136.04767,-0.20468,-0.14603
6531,6680,Fc1ccc(F)c(c12)cc3c(c2F)c(F)cnn3,BZVCXBBSPXJTPK-UHFFFAOYSA-N,-4.158,221.01568,-13.68114,410.62982,5.21394,-967.48034,-0.2057,-0.14177,-967.48942,-0.2155,-0.14402,1240.881274471,-736.80619,-0.16411,-0.10174
6532,6681,c1ccc(N)c(c12)cc3c(c2N)c(N)c(nn3)N,BZZTVJZQDBALCM-UHFFFAOYSA-N,-3.722,273.99503,-47.81238,497.67673,5.92832,-1136.05297,-0.20681,-0.15419,-1136.09341,-0.2298,-0.15587,1736.096581632,-1136.06,-0.20694,-0.14982
6533,6682,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,CAONVQZYQMJBCU-UHFFFAOYSA-N,-2.766,226.33728,-14.89785,418.14233,5.2756,-1066.62693,-0.21271,-0.14598,-1066.63747,-0.21433,-0.14673,1383.53531553,-681.49448,-0.17558,-0.10474
6534,6683,c1ccc(N)c(c12)cc3c(c2)c(N)c(nn3)N,CAVPWBNSXHSDRJ-UHFFFAOYSA-N,-3.506,205.9362,-23.87037,388.33665,5.03099,-626.17908,-0.17848,-0.11703,-626.19958,-0.17989,-0.13013,879.263632909,-902.70927,-0.14438,-0.09217
6535,6684,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)ccnn3,CBWCLTWUZOWWKX-UHFFFAOYSA-N,-2.923,231.51014,-13.82497,426.59721,5.34498,-1165.77805,-0.21874,-0.15429,-1165.78763,-0.21196,-0.15327,1525.107308402,-946.69577,-0.17226,-0.11487
6536,6685,c1cccc(c12)cc3c(c2N)c(N)cnn3,CCANOTQGYLZZDL-UHFFFAOYSA-N,-3.117,233.09686,-12.2182,429.41731,5.36813,-1165.78182,-0.22541,-0.15216,-1165.78893,-0.21804,-0.14987,1503.728439868,-3064.54444,-0.24916,-0.19104
6537,6686,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)cc(nn3)N,CDBKWMSTLINGID-UHFFFAOYSA-N,-4.01,292.50693,-55.59847,518.16429,6.09646,-1324.42307,-0.20993,-0.15404,-1324.47247,-0.23186,-0.16015,2248.650561968,-871.52613,-0.16821,-0.11413
6538,6687,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)cc(nn3)O,CDOVIXRHEADISO-UHFFFAOYSA-N,-2.981,204.84127,-27.61398,385.2536,5.00569,-721.1914,-0.18558,-0.11817,-721.21849,-0.19774,-0.12593,1010.79049997,-1324.4441,-0.21306,-0.15912
6539,6688,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,CEBHJNVHWWEBHP-UHFFFAOYSA-N,-0.961,229.75593,-29.80104,422.37933,5.31037,-792.09368,-0.1557,-0.09631,-792.12367,-0.16529,-0.10892,1261.901005334,-792.10502,-0.14559,-0.10066
6540,6689,Oc1cc(O)cc(c12)c(O)c3c(c2O)ccnn3,CEPSLCIDPXTSKG-UHFFFAOYSA-N,-2.949,271.89281,-48.38482,492.29195,5.88413,-1136.04279,-0.20654,-0.1504,-1136.08628,-0.22646,-0.1538,1763.091351588,-1136.04857,-0.20902,-0.14684
6541,6690,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,CEZPLYAYFPFWLX-UHFFFAOYSA-N,-3.093,249.59516,-47.35689,454.55979,5.57447,-902.70018,-0.14829,-0.08525,-902.7493,-0.16043,-0.10312,1501.095540228,-1324.42964,-0.21588,-0.15389
6542,6691,c1ccc(N)c(c12)c(N)c3c(c2N)cc(nn3)N,CFCQYIGLXBZPAS-UHFFFAOYSA-N,-3.72,357.34038,-41.94778,611.62254,6.86345,-3064.51035,-0.25392,-0.19522,-3064.55071,-0.24895,-0.1798,3935.619209094,-2441.13135,-0.22898,-0.17244
6543,6692,c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,CFGAEBGNLRFHIO-UHFFFAOYSA-N,-2.813,223.48925,-14.2915,417.83707,5.27309,-967.48463,-0.21728,-0.14552,-967.49526,-0.21457,-0.14559,1216.304580184,-736.79746,-0.15603,-0.10308
6544,6693,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,CFKSVSJZCAXDLC-UHFFFAOYSA-N,-3.08,220.33642,-45.3672,408.4551,5.1961,-946.65565,-0.1783,-0.10668,-946.70572,-0.18592,-0.12009,1381.173267183,-967.49572,-0.20692,-0.1412
6545,6694,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,CGBGOPJXKFYDSA-UHFFFAOYSA-N,-1.113,311.01901,-65.83663,558.23647,6.42532,-1512.80438,-0.2099,-0.16352,-1512.86305,-0.2341,-0.16809,2704.347544839,-1136.07472,-0.20779,-0.15356
6546,6695,Nc1cccc(c12)cc3c(c2N)cc(nn3)N,CGCIWXKMCUSGAH-UHFFFAOYSA-N,-3.747,261.30828,-43.31624,468.69468,5.69047,-1136.02466,-0.2016,-0.14799,-1136.06473,-0.2263,-0.15555,1879.515597048,-1066.64535,-0.21398,-0.14518
6547,6696,c1c(F)c(F)c(F)c(c12)cc3c(c2F)ccnn3,CHMURQBNQNGDEG-UHFFFAOYSA-N,-4.262,227.06721,-15.13774,419.87599,5.28982,-1066.62352,-0.212,-0.14416,-1066.63453,-0.21632,-0.14458,1375.608200897,-626.18996,-0.17834,-0.11691
6548,6697,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)cc(nn3)C(=O)O,CHPBPBVJYQLSOE-UHFFFAOYSA-N,-2.862,219.79693,-14.36688,408.10926,5.19326,-967.48158,-0.20647,-0.14175,-967.49209,-0.21176,-0.1452,1255.869765571,-1165.7963,-0.21787,-0.15346
6549,6698,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)cnn3,CHUVMGLOPHKISS-UHFFFAOYSA-N,-4.367,217.78807,-32.94127,407.69859,5.18989,-871.52101,-0.17456,-0.11833,-871.55298,-0.18166,-0.12918,1238.928365198,-1165.79903,-0.22465,-0.15147
6550,6699,c1ccc(N)c(c12)cc3c(c2)ccnn3,CIANXRLZJJFQLS-UHFFFAOYSA-N,-3.114,216.73183,-36.06173,405.09333,5.16851,-871.51008,-0.17212,-0.11359,-871.54782,-0.17767,-0.1307,1249.717570897,-1324.44729,-0.21106,-0.15336
6551,6700,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)cc(F)nn3,CIZLSMVQBBFWTD-UHFFFAOYSA-N,-4.755,215.78225,-29.50488,403.06651,5.15187,-871.51962,-0.16709,-0.11877,-871.54885,-0.1749,-0.13039,1261.613654884,-721.20495,-0.18725,-0.11783
6552,6701,c1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)c(F)nn3,CJEIGXJYJQMTQG-UHFFFAOYSA-N,-4.931,275.69232,-32.50635,483.3853,5.81103,-1817.69574,-0.21878,-0.16114,-1817.72604,-0.23224,-0.16,2172.495596541,-792.11112,-0.15528,-0.09605
6553,6702,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,CJHPXEGTYQDWLI-UHFFFAOYSA-N,-3.24,224.86677,-13.518,415.09231,5.25057,-1066.6278,-0.21599,-0.14864,-1066.63678,-0.21153,-0.14989,1399.689771786,-1136.06404,-0.20755,-0.14977
6554,6703,c1cccc(c12)cc3c(c2O)c(O)cnn3,CJLTZBRMNAVMHW-UHFFFAOYSA-N,-3.102,313.83531,-35.0367,533.6318,6.22339,-2441.09472,-0.22309,-0.18036,-2441.12759,-0.23537,-0.17306,3120.639361298,-902.7199,-0.14791,-0.085
6555,6704,c1cccc(c12)c(N)c3c(c2N)c(N)c(nn3)N,CKLZSYJZEMLPSD-UHFFFAOYSA-N,-3.783,221.82517,-32.6524,410.91539,5.21629,-736.78028,-0.15079,-0.10434,-736.81375,-0.16098,-0.11987,1123.241996204,-3064.54482,-0.25443,-0.19373
6556,6705,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,CKQNIJQVMMNZJU-UHFFFAOYSA-N,-2.879,213.20761,-26.79733,398.35742,5.11323,-681.48671,-0.16236,-0.1056,-681.51072,-0.1676,-0.1195,1004.959816655,-967.50102,-0.21839,-0.14491
6557,6706,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)c(nn3)N,CLONGWXKTLVSCV-UHFFFAOYSA-N,-3.998,214.45976,-15.1327,401.35037,5.13779,-868.33488,-0.20267,-0.1385,-868.3455,-0.2112,-0.14261,1117.957171727,-946.67492,-0.17996,-0.10619
6558,6707,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,CLPKUTQAQISHQK-UHFFFAOYSA-N,-0.912,324.13338,-44.1506,562.99011,6.46433,-2441.1077,-0.25486,-0.18427,-2441.15153,-0.24557,-0.17061,3015.326057894,-1512.83313,-0.21107,-0.16257
6559,6708,c1c(F)c(F)c(F)c(c12)cc3c(c2)cc(F)nn3,CMSYOBBOQDKFJX-UHFFFAOYSA-N,-4.442,217.08723,-15.32641,408.17731,5.19382,-868.33906,-0.2136,-0.14239,-868.35127,-0.21016,-0.14503,1101.598450284,-1136.04531,-0.2027,-0.14753
6560,6709,c1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)cnn3,CMZOXILJRBRNJA-UHFFFAOYSA-N,-2.813,402.17673,-41.95479,643.39481,7.1242,-3687.89004,-0.25465,-0.21245,-3687.93122,-0.25083,-0.198,5265.540463622,-1066.64151,-0.21298,-0.14337
6561,6710,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,CNBFCDAAPRDGFA-UHFFFAOYSA-N,-2.99,225.75987,-13.69232,417.00542,5.26627,-1066.6193,-0.20911,-0.14594,-1066.62806,-0.21519,-0.1466,1386.496605044,-967.49759,-0.20764,-0.14113
6562,6711,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,COVGTUVKOLXKKS-UHFFFAOYSA-N,-2.719,435.07159,-45.38927,680.39685,7.42786,-4311.28774,-0.25812,-0.22179,-4311.33126,-0.25438,-0.20887,6539.419739673,-871.53695,-0.17417,-0.11777
6563,6712,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)cnn3,CPCIPUBQWRTFDV-UHFFFAOYSA-N,-4.473,311.18198,-68.11122,562.13411,6.45731,-1512.8017,-0.21491,-0.16438,-1512.86283,-0.23429,-0.16601,2706.766972332,-871.52621,-0.17172,-0.11328
6564,6713,c1c(F)cc(F)c(c12)c(F)c3c(c2F)ccnn3,CPQBXQSBYJLELN-UHFFFAOYSA-N,-4.18,292.86086,-56.92053,516.51624,6.08293,-1324.42547,-0.21142,-0.15474,-1324.47615,-0.23038,-0.16069,2223.852273682,-871.53495,-0.1667,-0.11835
6565,6714,Oc1c(O)ccc(c12)c(O)c3c(c2)cc(nn3)O,CPSHFGFTVOMTDS-UHFFFAOYSA-N,-3.023,315.91695,-67.6726,560.37082,6.44284,-1512.80707,-0.21557,-0.16372,-1512.86758,-0.23471,-0.16603,2663.965121738,-1817.71851,-0.21999,-0.16043
6566,6715,Oc1ccc(O)c(c12)cc3c(c2O)cc(nn3)O,CQBWQEMQBSQMSW-UHFFFAOYSA-N,-2.988,224.81436,-36.87374,418.88828,5.28172,-736.78357,-0.15528,-0.09854,-736.82096,-0.16536,-0.11825,1103.305424665,-1066.64554,-0.21519,-0.14787
6567,6716,Oc1cccc(c12)c(O)c3c(c2O)cc(nn3)O,CQMCCFYLQGBYAI-UHFFFAOYSA-N,-2.916,220.48226,-15.7245,410.06708,5.20933,-967.47473,-0.20502,-0.14168,-967.48685,-0.21177,-0.1443,1252.113320814,-2441.12222,-0.22413,-0.17949
6568,6717,O=S(=O)(O)c1cccc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,CQQJGXNABFHHSC-UHFFFAOYSA-N,-1.729,254.63016,-44.39429,459.92611,5.61851,-957.98064,-0.13522,-0.09452,-958.0263,-0.14627,-0.11171,1665.188016827,-736.79632,-0.15059,-0.10415
6569,6718,Fc1cccc(c12)c(F)c3c(c2F)c(F)c(F)nn3,CQUZALRSLMQZKQ-UHFFFAOYSA-N,-4.418,223.84952,-35.70046,416.09815,5.25882,-736.77542,-0.16738,-0.11065,-736.80921,-0.17243,-0.12647,1111.454245821,-681.499,-0.16229,-0.10556
6570,6719,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,CQZPAPXCQXJRFM-UHFFFAOYSA-N,-1.147,222.58204,-14.20306,415.64374,5.25509,-967.48769,-0.21914,-0.14448,-967.49765,-0.21426,-0.14573,1231.169514363,-868.34855,-0.20411,-0.13803
6571,6720,c1cc(N)cc(c12)c(N)c3c(c2N)ccnn3,CTCPMOSXSOUYKF-UHFFFAOYSA-N,-3.816,211.4515,-37.46186,396.30612,5.09639,-796.34495,-0.1802,-0.1131,-796.38347,-0.18692,-0.12886,1122.091320881,-2441.13612,-0.25523,-0.18319
6572,6721,Nc1cccc(c12)c(N)c3c(c2)ccnn3,CTHODKOILIETLD-UHFFFAOYSA-N,-3.106,244.34002,-28.27241,449.27558,5.5311,-1194.2921,-0.20381,-0.14289,-1194.31813,-0.22021,-0.14355,1340.725746133,-868.35398,-0.21304,-0.14179
6573,6722,Fc1cc(F)cc(c12)cc3c(c2F)ccnn3,CTSJODCCPLOEEW-UHFFFAOYSA-N,-3.766,213.43613,-32.11589,401.15146,5.13616,-796.35583,-0.18352,-0.11468,-796.38723,-0.19114,-0.12793,1114.229737625,-3687.93034,-0.25491,-0.21096
6574,6723,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,CUCWTIWZTVTOEX-UHFFFAOYSA-N,-1.213,236.45131,-13.65595,432.66341,5.39477,-1264.92236,-0.22119,-0.15677,-1264.93139,-0.21365,-0.15412,1677.967788175,-1066.6365,-0.21056,-0.14525
6575,6724,c1cc(F)cc(c12)c(F)c3c(c2)cc(F)nn3,CUIGWKFUBDZUOT-UHFFFAOYSA-N,-3.998,231.89389,-38.16058,427.88798,5.35558,-792.07706,-0.17041,-0.10601,-792.11341,-0.17445,-0.12213,1239.419187177,-4311.33549,-0.25834,-0.21996
6576,6725,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,CVBGZYWMRNTBFG-UHFFFAOYSA-N,-0.823,309.17397,-33.84133,554.16933,6.39194,-2441.09725,-0.22276,-0.17698,-2441.12819,-0.23352,-0.16892,3058.769784731,-1512.83194,-0.21618,-0.16364
6577,6726,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)ccnn3,CVFZITAEIYKNOY-UHFFFAOYSA-N,-4.518,390.2153,-40.76976,666.77245,7.31605,-3687.90409,-0.25688,-0.20758,-3687.94307,-0.25185,-0.19032,5139.664029325,-1324.44923,-0.21265,-0.154
6578,6727,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,CVLRANXGUFYREC-UHFFFAOYSA-N,-0.744,216.82657,-34.17276,405.89591,5.17509,-871.51582,-0.1707,-0.11913,-871.54961,-0.17742,-0.12922,1243.684585837,-1512.83759,-0.21658,-0.16288
6579,6728,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,CVQSSMTUVKMQOS-UHFFFAOYSA-N,-3.025,242.06899,-47.28611,444.87442,5.49498,-847.38825,-0.15527,-0.09803,-847.43642,-0.16548,-0.11427,1358.955649254,-736.80109,-0.15484,-0.09864
6580,6729,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,CWCMJIBYWRDERM-UHFFFAOYSA-N,-2.726,217.10924,-14.65211,407.84758,5.19111,-868.33694,-0.2142,-0.14265,-868.34823,-0.21114,-0.14471,1095.588256599,-967.49152,-0.2062,-0.14104
6581,6730,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,CWLMBIYBCCECIU-UHFFFAOYSA-N,-3.002,414.98784,-44.58383,646.74058,7.15165,-4311.27197,-0.24389,-0.21306,-4311.31417,-0.24697,-0.20235,6671.585503758,-958.00097,-0.13494,-0.09438
6582,6731,c1c(N)ccc(c12)cc3c(c2N)cc(nn3)N,CWVQCWQJBZGAOF-UHFFFAOYSA-N,-3.397,217.08494,-35.61941,406.08516,5.17665,-871.51696,-0.17608,-0.11167,-871.55283,-0.18401,-0.12356,1244.099932335,-736.79178,-0.16704,-0.11032
6583,6732,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)ccnn3,CXJBUJRYCLXEOJ-UHFFFAOYSA-N,-4.16,215.87918,-24.94987,404.84196,5.16644,-681.49415,-0.16138,-0.10294,-681.51631,-0.16986,-0.11737,995.562029771,-967.50405,-0.21844,-0.14381
6584,6733,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)cc(nn3)N,CXKSSYAPSZNUPH-UHFFFAOYSA-N,-4.105,221.11738,-14.23012,412.49436,5.22925,-967.48601,-0.21567,-0.14612,-967.49587,-0.21105,-0.14745,1238.606647733,-796.35926,-0.17985,-0.11293
6585,6734,Nc1cc(N)c(N)c(c12)cc3c(c2)ccnn3,CXPGPAAYSBFPKW-UHFFFAOYSA-N,-3.608,243.46031,-34.10731,446.43599,5.5078,-947.65742,-0.19361,-0.14834,-947.68622,-0.22342,-0.15286,1419.038058552,-1194.30628,-0.20501,-0.14252
6586,6735,c1c(F)ccc(c12)c(F)c3c(c2)c(F)c(F)nn3,CXQLVPJSXORHFD-UHFFFAOYSA-N,-4.243,217.05619,-36.94874,405.88736,5.17502,-871.51518,-0.17584,-0.11312,-871.55236,-0.18499,-0.12493,1241.951643674,-796.37205,-0.18312,-0.11427
6587,6736,Oc1cc(O)cc(c12)cc3c(c2O)ccnn3,CYBIPCUMAXTLKK-UHFFFAOYSA-N,-3.425,302.28389,-28.9142,521.95869,6.1276,-2441.08689,-0.24543,-0.18635,-2441.11404,-0.23629,-0.17949,3193.74517168,-1264.9399,-0.22037,-0.15592
6588,6737,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)ccnn3,CYPLBAFXTDLBJW-UHFFFAOYSA-N,-3.339,339.20405,-39.03418,569.97002,6.52161,-3064.48722,-0.24395,-0.19717,-3064.5245,-0.24683,-0.18646,4200.002883275,-792.09493,-0.16984,-0.10557
6589,6738,Oc1cccc(c12)cc3c(c2)c(O)c(nn3)O,CYUVFTCHKUQOHE-UHFFFAOYSA-N,-3.017,214.78039,-28.34428,402.49774,5.14721,-681.4779,-0.17076,-0.11376,-681.50484,-0.17361,-0.12848,989.626285564,-2441.12545,-0.22363,-0.17595
6590,6739,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,CYYHNVOOXHDJCX-UHFFFAOYSA-N,-4.713,209.96039,-16.30768,395.70532,5.09146,-769.18126,-0.19767,-0.1337,-769.19452,-0.20976,-0.13932,992.607262221,-3687.94608,-0.25712,-0.20595
6591,6740,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)ccnn3,CZQMDVRUFOFTKZ-UHFFFAOYSA-N,-3.58,222.71737,-37.87726,415.07699,5.25044,-946.66334,-0.17388,-0.11795,-946.70324,-0.17748,-0.13037,1360.885409135,-871.53146,-0.17024,-0.11866
6592,6741,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,CZXGCMIRTSQZPE-UHFFFAOYSA-N,-1.177,223.10752,-38.28881,415.7105,5.25564,-946.68119,-0.17457,-0.10894,-946.71963,-0.1832,-0.12068,1363.368523397,-847.40748,-0.15501,-0.09768
6593,6742,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,DAJMCJVUQJDHGS-UHFFFAOYSA-N,-0.724,244.48386,-37.34087,444.02205,5.48799,-902.68744,-0.13683,-0.08497,-902.7254,-0.14672,-0.10187,1539.228666934,-868.35207,-0.21455,-0.14215
6594,6743,c1c(O)ccc(c12)c(O)c3c(c2O)cc(nn3)O,DASRFTZSZKGGHS-UHFFFAOYSA-N,-3.071,283.61461,-53.19759,517.08368,6.08759,-1324.41649,-0.20419,-0.15662,-1324.46399,-0.22951,-0.1629,2296.002748367,-4311.31858,-0.24481,-0.21141
6595,6744,Nc1cc(N)c(N)c(c12)cc3c(c2)c(N)c(nn3)N,DBAOQFNDTLMUHG-UHFFFAOYSA-N,-4.018,213.15709,-32.67783,400.04459,5.12707,-796.34458,-0.18177,-0.11346,-796.37869,-0.18963,-0.12833,1109.566671004,-871.53255,-0.17561,-0.11126
6596,6745,c1cc(F)c(F)c(c12)cc3c(c2)cc(F)nn3,DBDJMGFMHNDKSB-UHFFFAOYSA-N,-4.003,281.82947,-37.25281,502.06635,5.96434,-1817.69414,-0.20735,-0.15725,-1817.73058,-0.22757,-0.15488,2131.347467241,-681.5082,-0.16132,-0.10284
6597,6746,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,DBOIAQCGGXSWMX-UHFFFAOYSA-N,-0.854,202.8572,-24.62922,384.62126,5.0005,-646.03461,-0.18865,-0.11743,-646.05719,-0.20569,-0.12821,879.440956426,-967.50135,-0.2151,-0.14561
6598,6747,c1c(O)ccc(c12)cc3c(c2O)c(O)c(nn3)O,DCUGIDGDERPOHA-UHFFFAOYSA-N,-2.981,410.78117,-40.91753,689.57674,7.5032,-4311.2878,-0.2688,-0.2184,-4311.3266,-0.26016,-0.20235,6518.227571858,-947.67322,-0.19492,-0.14803
6599,6748,c1cccc(c12)c(N)c3c(c2)cc(nn3)N,DDBAADVCNWLJKD-UHFFFAOYSA-N,-3.137,275.0291,-48.4696,500.09746,5.94819,-1136.04358,-0.2095,-0.15198,-1136.087,-0.22615,-0.15488,1764.010216499,-871.53083,-0.17546,-0.11267
6600,6749,Fc1c(F)ccc(c12)cc3c(c2F)cc(F)nn3,DDBCXILAZPRZLD-UHFFFAOYSA-N,-4.243,322.49593,-34.66991,563.26807,6.46661,-2441.10567,-0.24233,-0.18173,-2441.13857,-0.23483,-0.17115,2911.543344062,-2441.11562,-0.24581,-0.18539
6601,6750,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)ccnn3,DDCJSFUCZZHNAC-UHFFFAOYSA-N,-2.983,221.78424,-34.53788,411.23336,5.2189,-736.77653,-0.16193,-0.10294,-736.81239,-0.17023,-0.12086,1118.460994508,-3064.52041,-0.24506,-0.19613
6602,6751,c1cc(O)cc(c12)cc3c(c2O)c(O)c(nn3)O,DDQGGOFWHIPWFK-UHFFFAOYSA-N,-2.978,218.30959,-43.21216,407.80649,5.19077,-871.5042,-0.18159,-0.10658,-871.5486,-0.18916,-0.1223,1234.514627978,-681.49294,-0.17055,-0.1136
6603,6752,c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,DEDPYYMVUSTQBI-UHFFFAOYSA-N,-1.051,226.5323,-13.77335,419.63367,5.28784,-1066.63475,-0.21964,-0.14919,-1066.64363,-0.21377,-0.14868,1375.064436166,-769.19476,-0.19888,-0.1333
6604,6753,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,DEJPRQMAWLVJFP-UHFFFAOYSA-N,-0.906,220.17911,-12.45066,409.13127,5.20165,-967.48723,-0.21664,-0.14483,-967.49498,-0.21296,-0.14713,1249.510001112,-946.68102,-0.17338,-0.11744
6605,6754,c1cc(N)c(N)c(c12)cc3c(c2)ccnn3,DESCIFBQSMNZBK-UHFFFAOYSA-N,-3.214,351.77371,-83.62353,652.19014,7.19638,-1889.55355,-0.21938,-0.17198,-1889.62965,-0.23706,-0.17627,3825.87973406,-946.69945,-0.17401,-0.10828
6606,6755,c1cc(F)cc(c12)c(F)c3c(c2)ccnn3,DEVMYENTWPQJOZ-UHFFFAOYSA-N,-3.823,214.32592,-33.79608,403.8026,5.15791,-796.35671,-0.18714,-0.11695,-796.38985,-0.19342,-0.12908,1088.498905665,-902.70671,-0.13671,-0.08489
6607,6756,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)cc(nn3)O,DFGCTNOESMAKNY-UHFFFAOYSA-N,-2.935,209.98835,-15.64372,395.36202,5.08864,-769.17906,-0.1972,-0.13401,-769.19135,-0.21086,-0.1391,987.986859302,-1324.43909,-0.20549,-0.15601
6608,6757,c1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)c(nn3)O,DFRKYILZCCVIPT-UHFFFAOYSA-N,-3.006,266.78286,-42.41801,476.79512,5.75695,-1136.04471,-0.20178,-0.15405,-1136.08126,-0.22851,-0.16198,1800.115910657,-796.36035,-0.18339,-0.11312
6609,6758,Nc1ccc(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,DGSLPUHUVUWWSH-UHFFFAOYSA-N,-4.257,226.41081,-13.27215,418.04141,5.27477,-1066.62994,-0.21351,-0.14451,-1066.63817,-0.21802,-0.14479,1374.308003796,-1817.71656,-0.20837,-0.15644
6610,6759,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,DHHRBJGHGPFWID-UHFFFAOYSA-N,-3.062,310.04059,-65.36884,540.97097,6.28363,-1512.80261,-0.2227,-0.16919,-1512.86124,-0.23757,-0.16894,2683.89899052,-646.0472,-0.1902,-0.11718
6611,6760,c1c(O)c(O)c(O)c(c12)cc3c(c2)ccnn3,DIDKGAMURKYUQZ-UHFFFAOYSA-N,-2.911,212.66305,-34.36925,400.18773,5.12825,-796.35229,-0.18131,-0.11834,-796.38605,-0.18707,-0.1307,1105.704663313,-4311.33523,-0.26868,-0.2167
6612,6761,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,DJOFJGRSFRAZDM-UHFFFAOYSA-N,-1.653,235.72394,-34.36575,429.63651,5.36993,-847.37613,-0.13838,-0.10011,-847.41133,-0.14662,-0.11679,1399.153055795,-1136.06591,-0.21026,-0.15121
6613,6762,c1cccc(c12)cc3c(c2)c(O)cnn3,DJTZAKZBTMBTSC-UHFFFAOYSA-N,-3.295,256.19967,-47.34742,463.47044,5.6476,-957.9951,-0.1456,-0.08688,-958.04348,-0.15557,-0.10345,1653.664040396,-2441.13391,-0.24314,-0.18054
6614,6763,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,DJZGKRAPPGJNMG-UHFFFAOYSA-N,-0.724,283.58165,-52.79456,512.68147,6.05146,-1324.41073,-0.20821,-0.15472,-1324.45898,-0.22986,-0.16108,2310.232091501,-736.79275,-0.1618,-0.10277
6615,6764,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,DKDVTPUVDUOFQM-UHFFFAOYSA-N,-2.829,384.08738,-37.52191,696.51105,7.56011,-3687.9118,-0.25845,-0.20637,-3687.94701,-0.25369,-0.18909,5082.643646579,-871.5203,-0.18117,-0.10621
6616,6765,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,DKLJROAJNBNXRG-UHFFFAOYSA-N,-0.959,243.79971,-33.73587,442.15589,5.47267,-947.65727,-0.20168,-0.1461,-947.68553,-0.22141,-0.15557,1426.48275814,-1066.65233,-0.21888,-0.14842
6617,6766,Nc1cc(N)cc(c12)cc3c(c2N)ccnn3,DKUHFTVWDIQDIW-UHFFFAOYSA-N,-3.764,309.37758,-63.17775,552.84623,6.38108,-1512.80062,-0.22398,-0.17091,-1512.85705,-0.23791,-0.17239,2721.796403168,-967.50234,-0.21601,-0.14425
6618,6767,Oc1c(O)c(O)cc(c12)cc3c(c2)c(O)cnn3,DLWDLTUOBRNDPQ-UHFFFAOYSA-N,-2.987,361.22435,-41.67486,603.04534,6.79306,-3064.48701,-0.24782,-0.19706,-3064.52849,-0.24664,-0.18502,4088.337074818,-1889.58765,-0.22025,-0.1711
6619,6768,Fc1cc(F)cc(c12)cc3c(c2F)c(F)c(F)nn3,DNNIALGBDISMDE-UHFFFAOYSA-N,-4.537,423.25895,-56.64457,705.25857,7.6319,-4311.27368,-0.25287,-0.21474,-4311.33174,-0.25125,-0.20053,6481.59620027,-796.37157,-0.18685,-0.11666
6620,6769,c1ccc(F)c(c12)cc3c(c2F)c(F)c(F)nn3,DNXJYHAMFYYIPY-UHFFFAOYSA-N,-4.158,221.66526,-15.41788,412.76892,5.2315,-967.47544,-0.20456,-0.14147,-967.4868,-0.21454,-0.14338,1241.759027512,-769.19256,-0.1986,-0.13366
6621,6770,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,DOEYFJQPGITQHG-UHFFFAOYSA-N,-2.334,226.86803,-13.96743,420.84207,5.29775,-1066.63814,-0.21729,-0.15174,-1066.64776,-0.21176,-0.1518,1375.68105311,-1136.06424,-0.20297,-0.15362
6622,6771,c1c(O)c(O)cc(c12)cc3c(c2)cc(nn3)O,DOXRDIGHQUNRLW-UHFFFAOYSA-N,-3.157,350.58835,-34.57338,565.27438,6.48308,-3064.48526,-0.2315,-0.20045,-3064.51796,-0.23637,-0.19027,4245.350577654,-1066.64681,-0.21473,-0.14383
6623,6772,c1cc(F)c(F)c(c12)cc3c(c2)ccnn3,DPJJINSCRLROFR-UHFFFAOYSA-N,-3.735,228.19961,-38.00798,419.43143,5.28618,-792.07719,-0.15191,-0.09073,-792.11635,-0.15828,-0.10741,1259.667777733,-1512.83245,-0.22377,-0.16819
6624,6773,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,DPSXLHYCYGQKDV-UHFFFAOYSA-N,-2.952,261.75247,-43.26103,506.78846,6.0031,-1136.02785,-0.20633,-0.15175,-1136.0659,-0.22756,-0.15709,1883.715597445,-796.36707,-0.18081,-0.11799
6625,6774,c1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)cnn3,DPUJLOSEHLUAIF-UHFFFAOYSA-N,-4.56,227.78985,-14.17317,422.62377,5.31238,-1066.63531,-0.22119,-0.14831,-1066.64538,-0.21467,-0.14826,1368.117035674,-847.39275,-0.13815,-0.09994
6626,6775,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,DQHNNRJBCKWRLP-UHFFFAOYSA-N,-2.985,319.08066,-33.38323,542.92245,6.29964,-2441.0992,-0.24423,-0.18187,-2441.13112,-0.24322,-0.17044,3076.144098032,-958.016,-0.14512,-0.08655
6627,6776,c1c(O)ccc(c12)cc3c(c2O)cc(nn3)O,DRBNQMPZRQGMNG-UHFFFAOYSA-N,-3.365,395.80484,-45.94922,648.47206,7.16586,-3687.89547,-0.25698,-0.20748,-3687.941,-0.25314,-0.19304,5177.459239957,-1324.43404,-0.20898,-0.15419
6628,6777,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)ccnn3,DRDFRRXYSDUJQD-UHFFFAOYSA-N,-4.154,246.97216,-40.21472,449.18804,5.53038,-902.697,-0.14455,-0.082,-902.73988,-0.15625,-0.09986,1521.796957631,-3687.95392,-0.25867,-0.20464
6629,6778,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,DRIYDMSPVZIHIC-UHFFFAOYSA-N,-4.078,216.09528,-13.58992,404.86076,5.1666,-868.33816,-0.21554,-0.14158,-868.34707,-0.2121,-0.1445,1109.804553716,-947.67308,-0.20282,-0.14573
6630,6779,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,DROSTHDPLBEFBF-UHFFFAOYSA-N,-3.076,218.40003,-30.37665,404.64234,5.16481,-946.66808,-0.16501,-0.11851,-946.69957,-0.16973,-0.12876,1408.556617351,-1512.83131,-0.22483,-0.16979
6631,6780,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,DRSFUQUMBVYCTP-UHFFFAOYSA-N,-0.708,247.54149,-49.57431,450.26422,5.53921,-902.68957,-0.14796,-0.08615,-902.7417,-0.15994,-0.10472,1503.414963699,-3064.52091,-0.24835,-0.19587
6632,6781,O=C(O)c1cccc(c12)cc3c(c2)c(cnn3)C(=O)O,DSAULEXXCRXSOR-UHFFFAOYSA-N,-2.914,393.05548,-44.90141,684.78195,7.46385,-3687.90044,-0.25658,-0.20894,-3687.94566,-0.25186,-0.19115,5091.042372626,-4311.32164,-0.25334,-0.21304
6633,6782,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,DSFBWOWPGGBPLS-UHFFFAOYSA-N,-2.953,220.18028,-34.96883,408.52628,5.19668,-946.66814,-0.16558,-0.11049,-946.70398,-0.1742,-0.12514,1396.745495105,-967.4921,-0.20583,-0.14086
6634,6783,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,DSPSSBLWWRYESQ-UHFFFAOYSA-N,-0.921,232.40047,-44.96477,428.92752,5.36411,-792.0801,-0.16159,-0.10011,-792.12612,-0.16941,-0.11517,1235.901974913,-1066.65614,-0.21652,-0.15087
6635,6784,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,DTCRMKSZGLVPLS-UHFFFAOYSA-N,-0.721,216.36948,-16.3153,405.1944,5.16934,-868.33084,-0.20117,-0.13686,-868.34388,-0.21267,-0.14032,1107.866183083,-3064.51845,-0.23227,-0.19927
6636,6785,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)ccnn3,DTZZJYFIHFTGAM-UHFFFAOYSA-N,-4.262,212.34564,-23.49351,398.82545,5.11707,-796.3672,-0.18141,-0.11635,-796.38908,-0.18843,-0.12571,1125.827053157,-792.09371,-0.15183,-0.09063
6637,6786,Fc1cc(F)cc(c12)c(F)c3c(c2F)cc(F)nn3,DUARAHRNSPESKS-UHFFFAOYSA-N,-4.46,218.95201,-39.73124,410.0585,5.20925,-871.50692,-0.17249,-0.11503,-871.54825,-0.17837,-0.13075,1227.880548323,-1136.04774,-0.20719,-0.15124
6638,6787,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,DUBIHESSCMUHIF-UHFFFAOYSA-N,-0.81,309.14412,-32.50111,531.30413,6.20429,-2441.08257,-0.22344,-0.18208,-2441.11589,-0.22982,-0.17321,3199.938283465,-1066.65321,-0.2204,-0.14748
6639,6788,Nc1ccc(N)c(c12)cc3c(c2N)c(N)cnn3,DUHIUDRMSDEHMK-UHFFFAOYSA-N,-3.771,237.69817,-13.21335,435.38732,5.41712,-1264.925,-0.22457,-0.15584,-1264.93317,-0.21651,-0.15269,1666.049651772,-2441.12701,-0.2448,-0.18104
6640,6789,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,DVLRWDGUWPUPSD-UHFFFAOYSA-N,-2.787,222.41573,-31.68218,412.31471,5.22777,-736.78203,-0.13713,-0.09826,-736.81134,-0.14666,-0.11503,1125.356080826,-3687.93658,-0.25737,-0.20594
6641,6790,c1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,DVRQOIPCXGGMSK-UHFFFAOYSA-N,-4.438,224.36356,-36.8076,414.81324,5.24828,-1021.83308,-0.16068,-0.11873,-1021.87041,-0.16684,-0.12889,1533.879877749,-902.71634,-0.14416,-0.08182
6642,6791,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,DVTSTGUMDBPTNT-UHFFFAOYSA-N,-1.144,246.81028,-44.87992,448.96864,5.52858,-902.69118,-0.13446,-0.08377,-902.73806,-0.14881,-0.10198,1522.959945261,-868.35263,-0.21506,-0.14112
6643,6792,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,DVUIESROYVIAIX-UHFFFAOYSA-N,-0.79,206.18422,-27.31152,389.0431,5.03679,-626.18344,-0.17885,-0.11074,-626.21003,-0.19737,-0.12017,878.985015267,-946.68566,-0.16446,-0.118
6644,6793,c1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,DWYBPIFPDCSARI-UHFFFAOYSA-N,-4.142,371.87693,-54.06203,671.41245,7.35413,-3064.48583,-0.24649,-0.19092,-3064.54116,-0.24608,-0.17958,3931.123880536,-902.7099,-0.1476,-0.08593
6645,6794,Fc1cccc(c12)cc3c(c2)c(F)c(F)nn3,DXCHEEPJJQYPLA-UHFFFAOYSA-N,-3.719,340.25029,-33.02516,581.62529,6.61727,-3064.48155,-0.22311,-0.18447,-3064.51223,-0.23289,-0.17657,4222.457168397,-3687.94161,-0.25696,-0.20733
6646,6795,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)ccnn3,DXSRHOONHICMMI-UHFFFAOYSA-N,-2.693,226.07077,-13.87638,418.32971,5.27714,-1066.62825,-0.21864,-0.14803,-1066.63746,-0.21309,-0.14768,1381.613359527,-946.68443,-0.16513,-0.11017
6647,6796,c1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)c(nn3)N,DXSUESZBYNYTNU-UHFFFAOYSA-N,-4.001,219.53726,-34.14873,407.83462,5.191,-946.67278,-0.18137,-0.1148,-946.70731,-0.18344,-0.12167,1384.915136548,-792.0985,-0.1613,-0.09967
6648,6797,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,DXXYPFJNMNSFQR-UHFFFAOYSA-N,-0.815,222.97272,-37.16454,413.86473,5.24049,-736.78192,-0.15024,-0.09855,-736.81746,-0.15965,-0.11797,1114.263317111,-868.34468,-0.20202,-0.13635
6649,6798,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)ccnn3,DXYJHDIKRKAMQM-UHFFFAOYSA-N,-2.729,284.8977,-52.90397,550.31253,6.36029,-1324.41961,-0.20806,-0.1578,-1324.46662,-0.23026,-0.16231,2292.815343502,-796.38271,-0.18094,-0.11574
6650,6799,Nc1cc(N)c(N)c(c12)cc3c(c2)c(N)cnn3,DYERSAOCASNRIO-UHFFFAOYSA-N,-3.763,386.36116,-42.01789,680.42101,7.42806,-3687.90878,-0.25256,-0.20245,-3687.94979,-0.2519,-0.18744,5079.120281714,-871.52247,-0.17221,-0.11487
6651,6800,c1c(F)c(F)cc(c12)c(F)c3c(c2)ccnn3,DZBSWZUUOOJZEL-UHFFFAOYSA-N,-3.819,212.51911,-31.44578,399.0426,5.11885,-796.35737,-0.18181,-0.1125,-796.38867,-0.18944,-0.12308,1116.826565148,-2441.11124,-0.22415,-0.18111
6652,6801,c1cccc(c12)c(O)c3c(c2)c(O)c(nn3)O,DZDMZNIQFIIYOL-UHFFFAOYSA-N,-3.083,224.11752,-34.98649,417.5986,5.27113,-736.78726,-0.17009,-0.10512,-736.8233,-0.17818,-0.11889,1111.379434924,-1264.94183,-0.22373,-0.15505
6653,6802,Oc1c(O)cc(O)c(c12)cc3c(c2)cc(nn3)O,DZMBEROFUOQMPX-UHFFFAOYSA-N,-2.995,328.72721,-72.43758,607.40486,6.82883,-1701.17239,-0.22297,-0.17024,-1701.23759,-0.23938,-0.17454,3287.521801926,-736.7983,-0.13686,-0.09823
6654,6803,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,FAFXOXJTCZACAH-UHFFFAOYSA-N,-1.098,237.79702,-12.13256,435.48337,5.41791,-1264.92229,-0.22598,-0.15616,-1264.92913,-0.21753,-0.15242,1660.379111606,-1021.85078,-0.16021,-0.11812
6655,6804,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)c(F)nn3,FAJVSHFFMIAAGD-UHFFFAOYSA-N,-4.738,225.1303,-41.5967,418.78951,5.28091,-736.78602,-0.16609,-0.09378,-736.82951,-0.1827,-0.10918,1096.543788396,-902.7105,-0.13446,-0.08367
6656,6805,c1cccc(c12)c(N)c3c(c2N)cc(nn3)N,FATUUJDDQPQJGG-UHFFFAOYSA-N,-3.817,218.17796,-15.58624,410.44698,5.21244,-868.33933,-0.21364,-0.14097,-868.35136,-0.21303,-0.14252,1083.615431559,-626.19435,-0.18041,-0.11055
6657,6806,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)cc(nn3)O,FCKPUAHBXAOHNM-UHFFFAOYSA-N,-3.032,212.55444,-22.26443,396.88733,5.10116,-681.48588,-0.16957,-0.10896,-681.50568,-0.17468,-0.12113,1010.217373939,-3064.51912,-0.24698,-0.18968
6658,6807,Nc1cc(N)cc(c12)c(N)c3c(c2N)c(N)c(nn3)N,FDGNBDKBFKNJTJ-UHFFFAOYSA-N,-4.129,222.30242,-14.84601,414.02307,5.24179,-967.48122,-0.20866,-0.14131,-967.49099,-0.21748,-0.1422,1228.845505264,-3064.5156,-0.22402,-0.18309
6659,6808,c1cccc(c12)cc3c(c2)c(N)cnn3,FDHJDCCVCMBEEF-UHFFFAOYSA-N,-3.091,374.05123,-37.71728,597.89233,6.75077,-3687.87877,-0.25123,-0.21554,-3687.91461,-0.25027,-0.20369,5446.645804929,-1066.64624,-0.21793,-0.14739
6660,6809,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,FDIKUZPNLYPBRJ-UHFFFAOYSA-N,-0.837,248.59622,-43.2568,452.64704,5.55877,-902.68817,-0.14395,-0.09409,-902.7325,-0.15574,-0.11256,1511.213384398,-946.69289,-0.18062,-0.114
6661,6810,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,FFDQBHICZASYRC-UHFFFAOYSA-N,-0.786,293.01943,-56.18214,523.08321,6.13682,-1324.42481,-0.21184,-0.15529,-1324.47578,-0.23011,-0.1606,2197.04981682,-736.79782,-0.1501,-0.0987
6662,6811,Fc1c(F)ccc(c12)cc3c(c2F)c(F)c(F)nn3,FFEOJZHGZCPHDO-UHFFFAOYSA-N,-4.427,331.06609,-73.95372,624.08623,6.96573,-1701.17911,-0.21693,-0.1696,-1701.24585,-0.23578,-0.17337,3257.493211704,-1324.4424,-0.20937,-0.15728
6663,6812,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)cnn3,FFOGXWHGKBKEMQ-UHFFFAOYSA-N,-2.833,227.55384,-14.44418,421.00961,5.29913,-1066.62916,-0.2126,-0.14512,-1066.63872,-0.21806,-0.1453,1371.565789409,-3687.95079,-0.25295,-0.20078
6664,6813,c1ccc(N)c(c12)cc3c(c2N)cc(nn3)N,FFOIGSIFSFSZJZ-UHFFFAOYSA-N,-3.771,213.2677,-27.06577,397.10257,5.10293,-871.51125,-0.16871,-0.12034,-871.53835,-0.17321,-0.13001,1278.554650001,-796.37293,-0.18141,-0.1121
6665,6814,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,FFQMDPTVJSREJZ-UHFFFAOYSA-N,-3.068,311.79022,-66.3351,567.46742,6.50108,-1512.79827,-0.21522,-0.16167,-1512.85813,-0.23536,-0.16656,2724.038802346,-736.80569,-0.16978,-0.10491
6666,6815,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,FGNXTHIKOQAYBI-UHFFFAOYSA-N,-0.77,240.50892,-24.67232,441.23546,5.46512,-1194.28763,-0.21008,-0.14624,-1194.30895,-0.21663,-0.15145,1387.852785794,-1701.20486,-0.22386,-0.16947
6667,6816,c1cc(O)cc(c12)c(O)c3c(c2)c(O)cnn3,FGVLVTLWPRJQSU-UHFFFAOYSA-N,-3.375,208.39013,-21.48176,395.14089,5.08683,-626.18699,-0.18127,-0.11398,-626.20539,-0.18717,-0.12837,869.96071397,-1264.93967,-0.22518,-0.15545
6668,6817,Nc1cccc(c12)cc3c(c2)c(N)c(nn3)N,FGZHUFATTPSJLJ-UHFFFAOYSA-N,-3.545,325.77455,-35.20348,595.02931,6.72727,-2441.12059,-0.2462,-0.17897,-2441.1539,-0.24077,-0.1623,2863.920073526,-736.80279,-0.16803,-0.09365
6669,6818,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,FHXCGXLHSZJSEJ-UHFFFAOYSA-N,-2.211,416.68576,-46.63573,764.99408,8.12213,-4311.29337,-0.28512,-0.22534,-4311.3405,-0.26664,-0.20283,6392.540222299,-868.35369,-0.21479,-0.1405
6670,6819,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)c(F)nn3,FIGPKVIYOZMWBB-UHFFFAOYSA-N,-4.73,202.73059,-23.91842,384.50201,4.99952,-646.03204,-0.18765,-0.12098,-646.0536,-0.19773,-0.13357,879.70935687,-681.50021,-0.16942,-0.10875
6671,6820,c1c(N)c(N)cc(c12)cc3c(c2)c(N)cnn3,FIXQSCUTUGADGR-UHFFFAOYSA-N,-3.604,310.71635,-30.72022,563.26885,6.46662,-2441.10879,-0.25453,-0.18755,-2441.13687,-0.24345,-0.17251,3060.000865961,-967.49691,-0.21015,-0.14075
6672,6821,c1c(F)c(F)cc(c12)cc3c(c2)cc(F)nn3,FJAGENUYDIWAIX-UHFFFAOYSA-N,-4.143,318.62251,-65.70798,559.40596,6.43492,-1512.81501,-0.21576,-0.16234,-1512.87323,-0.23602,-0.16689,2667.873167933,-3687.91805,-0.25184,-0.21416
6673,6822,c1ccc(N)c(c12)c(N)c3c(c2)ccnn3,FJLAMOBQVJSTTR-UHFFFAOYSA-N,-3.119,355.59627,-41.02929,611.47372,6.86223,-3064.49093,-0.24861,-0.19651,-3064.53335,-0.24424,-0.18023,4054.368306383,-902.70848,-0.14355,-0.09377
6674,6823,Fc1c(F)c(F)cc(c12)cc3c(c2)c(F)cnn3,FJXVBVTVQWEPFS-UHFFFAOYSA-N,-4.247,210.53488,-14.77076,397.47941,5.10602,-769.18954,-0.21138,-0.13841,-769.20032,-0.20912,-0.14306,982.651190181,-1324.44891,-0.21299,-0.15459
6675,6824,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,FKAGMCANPDEBRJ-UHFFFAOYSA-N,-0.869,207.5345,-15.10965,389.47821,5.04036,-769.18014,-0.19939,-0.13386,-769.19099,-0.20835,-0.14072,1007.596356106,-1701.21125,-0.21792,-0.1687
6676,6825,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)cc(nn3)N,FKDWFONKKIZVII-UHFFFAOYSA-N,-4.061,356.20456,-39.8229,631.61989,7.02756,-3064.50268,-0.24889,-0.19114,-3064.54193,-0.24505,-0.17379,3923.119421212,-1066.64678,-0.21367,-0.14436
6677,6826,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,FLCJRZKDGKVINI-UHFFFAOYSA-N,-2.696,222.5369,-30.74475,413.11761,5.23436,-736.78859,-0.16093,-0.09931,-736.81842,-0.1698,-0.11519,1121.147560818,-871.52683,-0.16826,-0.1199
6678,6827,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,FLLRMXWJEOEJOV-UHFFFAOYSA-N,-2.23,248.01029,-37.85224,455.78089,5.58449,-947.65779,-0.19863,-0.14403,-947.69079,-0.22283,-0.14823,1385.806429727,-1512.82769,-0.2163,-0.16072
6679,6828,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)cnn3,FLMFITNPPFCKBZ-UHFFFAOYSA-N,-4.558,213.13641,-36.41033,400.1642,5.12805,-796.33705,-0.17535,-0.11551,-796.37515,-0.18022,-0.13159,1114.132563381,-1194.30291,-0.21139,-0.14586
6680,6829,Oc1ccc(O)c(c12)c(O)c3c(c2O)ccnn3,FLNNBNGAZBANTD-UHFFFAOYSA-N,-2.888,295.92364,-56.22082,530.86765,6.20071,-1324.42646,-0.2145,-0.15707,-1324.47683,-0.23008,-0.16152,2198.256429794,-626.1984,-0.18099,-0.11394
6681,6830,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,FNNAARXAGDYLCU-UHFFFAOYSA-N,-3.017,267.11001,-44.13545,481.54491,5.79593,-1136.04351,-0.20194,-0.15037,-1136.08203,-0.22701,-0.15573,1817.714053642,-2441.14957,-0.24669,-0.1778
6682,6831,c1cccc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,FNSKQUJOELWPDO-UHFFFAOYSA-N,-2.716,267.75916,-45.08497,483.87695,5.81507,-1136.03413,-0.20496,-0.14893,-1136.07516,-0.22612,-0.15427,1827.075142439,-4311.34058,-0.28479,-0.22339
6683,6832,c1cccc(c12)cc3c(c2)cc(nn3)N,FNUCJYOFCFCMDM-UHFFFAOYSA-N,-3.02,213.25745,-14.66713,397.60077,5.10702,-868.33277,-0.20322,-0.13868,-868.34311,-0.20952,-0.14364,1128.861359185,-646.04456,-0.18915,-0.12074
6684,6833,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,FNWPRWNUGXKVCE-UHFFFAOYSA-N,-1.212,441.52316,-44.91816,703.67336,7.61889,-4934.67156,-0.26941,-0.22986,-4934.71644,-0.26464,-0.21685,8047.004829066,-2441.13737,-0.2547,-0.18643
6685,6834,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,FOXYLNDBCWDDSM-UHFFFAOYSA-N,-0.718,251.16369,-39.1147,462.97005,5.64349,-947.66273,-0.20446,-0.14623,-947.69614,-0.22126,-0.14898,1356.356163351,-1512.84408,-0.21664,-0.16143
6686,6835,Oc1cccc(c12)cc3c(c2)ccnn3,FPNKKSBTFKTEHP-UHFFFAOYSA-N,-3.289,213.99902,-33.42089,402.89014,5.15043,-796.35619,-0.18513,-0.1145,-796.3892,-0.19314,-0.12616,1099.668305083,-3064.52598,-0.24883,-0.19524
6687,6836,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,FPQRTWKNGYXQLU-UHFFFAOYSA-N,-1.175,308.44787,-63.33806,551.92369,6.37351,-1512.80125,-0.2147,-0.16205,-1512.85882,-0.23583,-0.16859,2729.808435155,-769.20338,-0.211,-0.13805
6688,6837,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,FPUCAJRSOMQUQY-UHFFFAOYSA-N,-3.049,234.62175,-41.22813,434.56747,5.41039,-792.08304,-0.15343,-0.10264,-792.1226,-0.16353,-0.12189,1223.592070435,-769.19322,-0.20068,-0.13347
6689,6838,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,FQEHVFBDEZRMFK-UHFFFAOYSA-N,-0.963,381.65628,-47.51667,647.25744,7.1559,-3687.88494,-0.24169,-0.20321,-3687.93151,-0.24237,-0.19053,5273.334718612,-3064.53733,-0.24915,-0.18962
6690,6839,Fc1cccc(c12)cc3c(c2)cc(F)nn3,FQXAHYFWSNWACL-UHFFFAOYSA-N,-3.727,208.37581,-23.82588,393.73104,5.07526,-721.20094,-0.1906,-0.11822,-721.22279,-0.19755,-0.12881,992.615868568,-736.80472,-0.16097,-0.09927
6691,6840,Fc1cccc(c12)cc3c(c2F)ccnn3,FRQOVDRCKFSNRD-UHFFFAOYSA-N,-3.705,216.37174,-15.84549,405.5445,5.17221,-868.32807,-0.20073,-0.13741,-868.33957,-0.21418,-0.14026,1104.818110796,-947.67575,-0.19981,-0.14351
6692,6841,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,FSZDAHUEPXUSHA-UHFFFAOYSA-N,-0.931,313.79737,-34.48562,576.30522,6.57361,-2441.1013,-0.21855,-0.17748,-2441.13366,-0.23091,-0.16924,3062.395118939,-796.35367,-0.17497,-0.11529
6693,6842,c1c(N)cc(N)c(c12)c(N)c3c(c2)ccnn3,FTPSMDDMICFHAA-UHFFFAOYSA-N,-3.785,393.86153,-43.05726,673.10285,7.368,-3687.89994,-0.25351,-0.20799,-3687.94251,-0.24732,-0.18974,5122.73415764,-1324.45128,-0.21548,-0.15625
6694,6843,c1ccc(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,FTUSSCQQXSUOBH-UHFFFAOYSA-N,-3.095,239.60935,-37.95714,439.04746,5.44716,-847.39797,-0.14733,-0.09105,-847.43678,-0.15736,-0.10724,1374.469424254,-1136.06333,-0.20325,-0.14995
6695,6844,Oc1cc(O)c(O)c(c12)cc3c(c2)ccnn3,FUMMZHMALIEKFQ-UHFFFAOYSA-N,-3.073,227.11874,-32.27424,417.09846,5.26703,-792.08412,-0.14863,-0.09109,-792.11822,-0.15812,-0.10492,1271.609588415,-1136.05579,-0.20624,-0.14847
6696,6845,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,FVOAFSLQOLHAMM-UHFFFAOYSA-N,-3.066,222.23762,-37.26044,412.25993,5.22732,-736.77952,-0.16074,-0.10245,-736.81853,-0.16855,-0.1205,1115.61573928,-868.3469,-0.20447,-0.13821
6697,6846,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)ccnn3,FVTDAGICCPQHOI-UHFFFAOYSA-N,-2.861,363.07257,-43.15346,654.76474,7.21751,-3064.5089,-0.24569,-0.19062,-3064.551,-0.24549,-0.17539,3899.708717296,-4934.72235,-0.26939,-0.22825
6698,6847,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)ccnn3,FWVAGFMDCFYWIQ-UHFFFAOYSA-N,-2.909,213.09121,-37.09351,399.97677,5.12652,-796.3386,-0.17628,-0.11449,-796.37705,-0.181,-0.13061,1114.23948665,-947.6808,-0.20546,-0.14554
6699,6848,Fc1ccc(F)c(c12)cc3c(c2F)ccnn3,FYECKUCTBDPZSB-UHFFFAOYSA-N,-3.862,425.27062,-42.47909,658.85857,7.2511,-4934.64269,-0.25189,-0.22556,-4934.68355,-0.25247,-0.21724,8242.521190239,-796.37254,-0.18463,-0.11404
6700,6849,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,FYPUWLRFSJBIOS-UHFFFAOYSA-N,-0.799,210.32787,-15.58669,396.52743,5.09821,-769.18713,-0.19784,-0.13369,-769.19908,-0.21196,-0.13894,983.38512813,-1512.83,-0.21595,-0.16134
6701,6850,O=C(O)c(c1)ccc(c12)cc3c(c2)cc(nn3)C(=O)O,FYSIQSCWKSQRJL-UHFFFAOYSA-N,-3.076,210.29863,-21.66724,394.05962,5.07796,-796.35901,-0.17873,-0.12491,-796.37902,-0.18228,-0.13082,1132.383364043,-792.10042,-0.15313,-0.10256
6702,6851,c1c(O)ccc(c12)cc3c(c2)c(O)c(nn3)O,FYUYOWUUOUSKHJ-UHFFFAOYSA-N,-2.965,223.70852,-26.25614,417.9455,5.27398,-759.27331,-0.19761,-0.1375,-759.29517,-0.21554,-0.14331,1049.748341971,-3687.9256,-0.2427,-0.20183
6703,6852,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,FYXZXDBGUMEQKX-UHFFFAOYSA-N,-2.931,215.13063,-14.41195,402.00933,5.1432,-868.33779,-0.20644,-0.13877,-868.34749,-0.21245,-0.14258,1113.523117952,-721.21549,-0.19018,-0.11786
6704,6853,Nc1cc(N)c(N)c(c12)cc3c(c2)cc(nn3)N,FZDBAWYNVQHBHH-UHFFFAOYSA-N,-3.685,300.25327,-60.15206,545.72195,6.32262,-1512.77726,-0.21812,-0.16762,-1512.8317,-0.23671,-0.17417,2821.054843983,-868.34193,-0.2022,-0.13695
6705,6854,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,GAHPFTSFGCBMDM-UHFFFAOYSA-N,-0.775,231.12606,-13.97397,424.20534,5.32535,-1165.77183,-0.2167,-0.1478,-1165.78129,-0.21653,-0.14741,1529.080680104,-2441.13017,-0.21954,-0.17624
6706,6855,c1cccc(c12)cc3c(c2)c(O)c(nn3)O,GARGPXXOYRGCTG-UHFFFAOYSA-N,-2.885,387.11189,-41.93183,683.15211,7.45048,-3687.8938,-0.25199,-0.20395,-3687.9347,-0.24783,-0.18859,5120.932402993,-3687.94182,-0.25369,-0.20644
6707,6856,Fc1c(F)c(F)cc(c12)cc3c(c2)ccnn3,GAURHKPCLHGCAB-UHFFFAOYSA-N,-4.022,226.89876,-13.40852,420.69122,5.29652,-1066.63885,-0.2179,-0.15015,-1066.64822,-0.2123,-0.15082,1375.746817008,-847.4166,-0.14709,-0.09087
6708,6857,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,GBKFLSWJDFCQSO-UHFFFAOYSA-N,-1.164,337.88282,-34.3665,560.45689,6.44354,-3064.49071,-0.23043,-0.19193,-3064.52151,-0.23786,-0.18175,4237.965950298,-792.10016,-0.14843,-0.091
6709,6858,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,GBNGJXHGCAAIOO-UHFFFAOYSA-N,-0.797,312.42863,-66.02847,596.77884,6.74163,-1512.80631,-0.21358,-0.16502,-1512.86519,-0.2346,-0.16804,2699.477677475,-736.7953,-0.16042,-0.1023
6710,6859,c1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,GDHFZRXKVKVEEI-UHFFFAOYSA-N,-4.161,227.31819,-35.84253,425.04084,5.33221,-736.78895,-0.16364,-0.09755,-736.82449,-0.17442,-0.11773,1085.996896417,-3064.54465,-0.24598,-0.18921
6711,6860,Nc1cccc(c12)c(N)c3c(c2N)c(N)cnn3,GDSRPBLDYHCMFT-UHFFFAOYSA-N,-3.601,221.95901,-36.97743,412.06642,5.22573,-736.7811,-0.16528,-0.09665,-736.82089,-0.17607,-0.11101,1115.634254978,-796.35387,-0.17588,-0.11429
6712,6861,c1c(N)cc(N)c(c12)cc3c(c2N)ccnn3,GFLDLQCUEGHXGK-UHFFFAOYSA-N,-3.798,292.11548,-55.49225,516.19584,6.0803,-1324.42864,-0.20479,-0.15786,-1324.47733,-0.23201,-0.16204,2214.142378394,-4934.69296,-0.2529,-0.22401
6713,6862,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,GFNLCYURTIIVFB-UHFFFAOYSA-N,-0.85,214.87654,-13.05791,402.21901,5.14492,-868.33596,-0.21058,-0.1427,-868.34513,-0.20886,-0.14729,1124.054842747,-769.19913,-0.19904,-0.13327
6714,6863,Oc1c(O)cc(O)c(c12)cc3c(c2)ccnn3,GGBBTHORANYNQU-UHFFFAOYSA-N,-3.076,225.92308,-33.06997,420.99054,5.29897,-736.7948,-0.15295,-0.09284,-736.82706,-0.16525,-0.111,1102.950062466,-796.37464,-0.1783,-0.12441
6715,6864,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,GGDWEULNCUHTHX-UHFFFAOYSA-N,-0.817,228.9133,-46.968,420.77654,5.29722,-1096.98954,-0.16424,-0.10569,-1097.03849,-0.1711,-0.11903,1676.2171315,-759.28592,-0.19871,-0.1372
6716,6865,c1c(F)cc(F)c(c12)cc3c(c2)ccnn3,GGKGVGFNMULEKK-UHFFFAOYSA-N,-3.757,214.15699,-31.39779,400.38926,5.1299,-681.47835,-0.16933,-0.10745,-681.51029,-0.17516,-0.123,992.795035456,-868.35271,-0.20772,-0.13826
6717,6866,c1cc(O)c(O)c(c12)c(O)c3c(c2)ccnn3,GGMIMBBRJLDOAU-UHFFFAOYSA-N,-3.124,207.91829,-31.56111,391.84049,5.05974,-721.18942,-0.18608,-0.11326,-721.22123,-0.1964,-0.12703,994.838288815,-1512.80765,-0.2188,-0.16654
6718,6867,O=C(O)c(c1)ccc(c12)cc3c(c2)ccnn3,GGNZPDUJUWINSI-UHFFFAOYSA-N,-3.49,223.01791,-13.79128,416.41005,5.26138,-967.49206,-0.22004,-0.14628,-967.50097,-0.21467,-0.14642,1222.236377471,-1165.78913,-0.21751,-0.147
6719,6868,Fc1ccc(F)c(c12)cc3c(c2)c(F)cnn3,GGPKJFCDAFAKHM-UHFFFAOYSA-N,-3.693,211.40144,-26.93822,396.63573,5.0991,-796.35909,-0.18033,-0.11542,-796.38518,-0.18796,-0.12629,1130.403844346,-3687.93689,-0.25231,-0.20227
6720,6869,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,GGPYPAMWDLBTEB-UHFFFAOYSA-N,-2.763,207.26887,-24.09914,391.17234,5.05426,-721.19943,-0.18727,-0.11957,-721.22173,-0.19267,-0.12879,995.78335189,-1066.65663,-0.21702,-0.14937
6721,6870,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)cnn3,GGQPVJOKNYLYRF-UHFFFAOYSA-N,-4.777,223.94397,-33.15606,416.40889,5.26137,-736.79305,-0.14994,-0.09697,-736.82353,-0.15974,-0.11465,1115.412679397,-3064.52477,-0.23138,-0.19063
6722,6871,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,GGVJUIVCRNYIPY-UHFFFAOYSA-N,-0.559,214.64966,-13.92703,402.21227,5.14486,-868.33856,-0.21151,-0.1426,-868.34818,-0.20876,-0.14647,1118.708268437,-1512.83493,-0.21481,-0.16429
6723,6872,c1c(F)cc(F)c(c12)c(F)c3c(c2F)cc(F)nn3,GGYOSCQYRPRONF-UHFFFAOYSA-N,-4.419,213.49422,-13.61878,397.86276,5.10917,-868.33555,-0.20718,-0.13689,-868.34466,-0.21278,-0.14196,1126.955819794,-736.8061,-0.16337,-0.09763
6724,6873,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)ccnn3,GHVUPTKCJKBOPW-UHFFFAOYSA-N,-1.024,243.66149,-39.95826,441.43078,5.46672,-902.67991,-0.13818,-0.08263,-902.72185,-0.14726,-0.09969,1540.878965452,-736.79817,-0.16511,-0.0964
6725,6874,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,GJIMLSOOMPEZTH-UHFFFAOYSA-N,-3.063,205.91777,-24.13411,388.89143,5.03554,-626.17693,-0.17884,-0.11772,-626.19836,-0.17954,-0.13074,878.861446442,-1324.45231,-0.20611,-0.15731
6726,6875,c1c(N)c(N)cc(c12)cc3c(c2)cc(nn3)N,GJOKAXBQMXXBIL-UHFFFAOYSA-N,-3.664,315.11493,-68.00015,562.80194,6.46279,-1512.79741,-0.21538,-0.1597,-1512.86021,-0.2332,-0.16126,2693.036017124,-868.3513,-0.20995,-0.14206
6727,6876,c1cc(N)cc(c12)cc3c(c2N)c(N)cnn3,GJQPBWJAHGMVOU-UHFFFAOYSA-N,-3.799,390.10568,-41.67638,662.87629,7.28408,-3687.88883,-0.24963,-0.19755,-3687.92902,-0.24701,-0.18293,5133.148620863,-736.81229,-0.15297,-0.09275
6728,6877,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,GJWUDHVTLQPRNP-UHFFFAOYSA-N,-3.074,234.17874,-43.86337,433.65497,5.40291,-792.0904,-0.15921,-0.09725,-792.13642,-0.17055,-0.11416,1224.076657353,-1097.00921,-0.16351,-0.10507
6729,6878,c1cccc(c12)c(F)c3c(c2F)cc(F)nn3,GKIBYQNLNNCSOJ-UHFFFAOYSA-N,-3.832,215.14038,-40.32273,400.74073,5.13279,-871.5014,-0.18018,-0.11164,-871.54493,-0.18646,-0.12363,1252.082984437,-681.49209,-0.169,-0.10739
6730,6879,c1c(N)ccc(c12)c(N)c3c(c2)cc(nn3)N,GKLKEOYPHMXVBQ-UHFFFAOYSA-N,-3.364,225.09469,-14.22326,416.13608,5.25913,-1066.63079,-0.21389,-0.15095,-1066.64108,-0.20886,-0.15213,1392.496463425,-721.20405,-0.18751,-0.11297
6731,6880,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)c(nn3)O,GKUHNKLTTSZLFK-UHFFFAOYSA-N,-2.885,289.19879,-55.22275,511.28254,6.03998,-1324.42349,-0.21325,-0.15643,-1324.47239,-0.22955,-0.1625,2250.954953068,-967.50772,-0.21946,-0.14567
6732,6881,c1c(N)ccc(c12)cc3c(c2N)ccnn3,GLWCELCXDABSRK-UHFFFAOYSA-N,-3.261,269.18369,-45.76716,486.5539,5.83704,-1136.04029,-0.20459,-0.14902,-1136.08074,-0.22658,-0.15543,1792.270838209,-796.37401,-0.1799,-0.11499
6733,6882,c1ccc(O)c(c12)cc3c(c2)c(O)cnn3,GNISHESTBZKHQW-UHFFFAOYSA-N,-3.148,330.91133,-72.38143,611.15156,6.85958,-1701.17652,-0.21832,-0.16711,-1701.24172,-0.23547,-0.17253,3274.067894958,-721.21335,-0.18693,-0.11914
6734,6883,Fc1cc(F)cc(c12)cc3c(c2)c(F)c(F)nn3,GNTNIEZXSFWFDX-UHFFFAOYSA-N,-4.322,231.54177,-14.07667,426.78773,5.34655,-1165.77709,-0.21782,-0.15531,-1165.78696,-0.21123,-0.15403,1524.869052452,-736.80788,-0.14994,-0.09703
6735,6884,c1cccc(c12)cc3c(c2O)c(O)c(nn3)O,GOCNBORURWJROH-UHFFFAOYSA-N,-3.13,221.55776,-14.19425,413.74526,5.23951,-967.49233,-0.21636,-0.14732,-967.50197,-0.21147,-0.14839,1232.5864648,-868.35228,-0.21102,-0.14217
6736,6885,c1c(O)ccc(c12)c(O)c3c(c2)ccnn3,GOFZXCTYDOGHEF-UHFFFAOYSA-N,-3.276,309.42907,-63.93529,559.42374,6.43506,-1512.79771,-0.22083,-0.16277,-1512.85583,-0.23752,-0.16749,2731.560216922,-868.3492,-0.20831,-0.13641
6737,6886,Nc1cccc(c12)c(N)c3c(c2)cc(nn3)N,GOLJMSOIIPMOJX-UHFFFAOYSA-N,-3.802,226.50781,-13.81925,419.43411,5.2862,-1066.63117,-0.21639,-0.15109,-1066.64116,-0.21117,-0.1515,1380.183901054,-902.69874,-0.13791,-0.0825
6738,6887,Fc1cccc(c12)cc3c(c2F)cc(F)nn3,GOQGPCOWAJYFTE-UHFFFAOYSA-N,-3.699,314.48152,-34.07087,557.20817,6.41688,-2441.11814,-0.25749,-0.18791,-2441.15189,-0.24508,-0.16962,3047.751090401,-626.18829,-0.17871,-0.11763
6739,6888,c1ccc(F)c(c12)cc3c(c2F)c(F)cnn3,GQUKMMSERPUMLP-UHFFFAOYSA-N,-3.813,205.12989,-18.76183,386.39561,5.01506,-626.18724,-0.17561,-0.11219,-626.20293,-0.18025,-0.12248,889.503061717,-1512.82757,-0.2162,-0.15894
6740,6889,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)cnn3,GQXMYIWDOPGMFB-UHFFFAOYSA-N,-4.268,201.6392,-14.39356,382.08941,4.97972,-646.04354,-0.19154,-0.12353,-646.05488,-0.19584,-0.13151,891.313438651,-3687.92952,-0.24995,-0.19594
6741,6890,Nc1cccc(c12)cc3c(c2)ccnn3,GQZIOYSSXLNWKH-UHFFFAOYSA-N,-3.13,216.43544,-33.89118,403.90498,5.15875,-871.51475,-0.1746,-0.11163,-871.55011,-0.1839,-0.12515,1255.328537532,-792.10908,-0.15905,-0.09706
6742,6891,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,GRCCQDUNXQWHNC-UHFFFAOYSA-N,-3.034,318.75721,-69.06261,569.2383,6.51561,-1512.80621,-0.21611,-0.16145,-1512.86903,-0.23343,-0.16317,2660.213979732,-871.51756,-0.18129,-0.11111
6743,6892,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,GSCSXWRWIVBUKA-UHFFFAOYSA-N,-0.671,219.3998,-14.77155,406.7744,5.1823,-967.47415,-0.20597,-0.14231,-967.48526,-0.21057,-0.1456,1260.473734675,-1066.64913,-0.21313,-0.15014
6744,6893,Nc1cc(N)cc(c12)cc3c(c2)c(N)c(nn3)N,GTCUXKFVALWBDU-UHFFFAOYSA-N,-3.727,222.05664,-39.64967,413.17417,5.23482,-946.66864,-0.17089,-0.11053,-946.70922,-0.17807,-0.12722,1371.269605325,-1324.44585,-0.21433,-0.15575
6745,6894,c1cc(O)c(O)c(c12)cc3c(c2O)c(O)cnn3,GTLWCLCUDCVOOW-UHFFFAOYSA-N,-3.015,228.78624,-14.5184,425.00727,5.33194,-1066.63267,-0.22124,-0.14999,-1066.64308,-0.21504,-0.14901,1358.753542788,-1136.06114,-0.20578,-0.14843
6746,6895,Fc1ccc(F)c(c12)c(F)c3c(c2F)cc(F)nn3,GTVBBXSPTPELKO-UHFFFAOYSA-N,-4.324,344.46732,-33.03236,599.31552,6.76245,-3064.51598,-0.24997,-0.19832,-3064.54627,-0.24805,-0.18301,4067.027103586,-1701.20782,-0.2195,-0.16652
6747,6896,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,GUUPCPNKRCXIML-UHFFFAOYSA-N,-3.011,243.80061,-39.38578,441.85006,5.47016,-902.68049,-0.13669,-0.08487,-902.72228,-0.14649,-0.10163,1539.60081305,-1165.79563,-0.21695,-0.1544
6748,6897,c1ccc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,GVSHYSZRLSKVLX-UHFFFAOYSA-N,-2.939,282.62546,-35.41886,504.08055,5.98087,-1817.69542,-0.2175,-0.15937,-1817.72974,-0.23087,-0.15924,2106.120472191,-967.50734,-0.21573,-0.1467
6749,6898,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,GWEMLYSKERHECV-UHFFFAOYSA-N,-2.204,294.74308,-58.8353,526.67456,6.1663,-1324.4272,-0.20895,-0.15544,-1324.48108,-0.23076,-0.15736,2180.019969245,-1512.82667,-0.22191,-0.16197
6750,6899,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)cc(F)nn3,GWMVWZCQJQKEJT-UHFFFAOYSA-N,-4.818,217.36978,-31.83696,406.48413,5.17992,-871.52293,-0.17529,-0.11308,-871.55454,-0.18419,-0.12479,1252.88903736,-1066.64936,-0.21561,-0.15026
6751,6900,Fc1cc(F)cc(c12)cc3c(c2F)cc(F)nn3,GWPBNBWSOAJBOA-UHFFFAOYSA-N,-4.381,228.5822,-37.68888,420.39221,5.29406,-792.07885,-0.1577,-0.09383,-792.11875,-0.1641,-0.10897,1255.487797668,-2441.1474,-0.25788,-0.18671
6752,6901,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,GWQIYEHDIPFNNG-UHFFFAOYSA-N,-3.029,215.62453,-42.23882,402.35357,5.14602,-871.5056,-0.18052,-0.10982,-871.54953,-0.19146,-0.12042,1241.72203058,-626.19843,-0.17541,-0.11204
6753,6902,c1cc(F)c(F)c(c12)c(F)c3c(c2F)cc(F)nn3,GXPSVPVWWLNALL-UHFFFAOYSA-N,-4.483,287.80184,-51.88833,521.04111,6.12007,-1324.42851,-0.21042,-0.15969,-1324.47427,-0.23419,-0.16667,2245.611067031,-646.05549,-0.19124,-0.12317
6754,6903,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,GYHXRNWLMWCIDB-UHFFFAOYSA-N,-1.111,205.27807,-19.82686,386.44619,5.01547,-721.19222,-0.17941,-0.12182,-721.21077,-0.18444,-0.13111,1015.726528804,-871.53086,-0.17417,-0.11114
6755,6904,c1cccc(c12)c(N)c3c(c2)ccnn3,GYOFDYVCWKCGGX-UHFFFAOYSA-N,-2.732,405.32111,-42.73551,673.78354,7.37359,-4311.27831,-0.26326,-0.21701,-4311.31874,-0.26069,-0.20266,6585.308947445,-1512.8363,-0.21688,-0.16058
6756,6905,c1cccc(c12)c(O)c3c(c2)ccnn3,GYYJWSPADNFKSO-UHFFFAOYSA-N,-3.372,216.80517,-35.0855,405.43297,5.17129,-871.51291,-0.17253,-0.11391,-871.54767,-0.17872,-0.12951,1244.68316907,-967.49059,-0.20718,-0.14167
6757,6906,c1ccc(O)c(c12)cc3c(c2O)c(O)c(nn3)O,GYZIALLUEGGMSG-UHFFFAOYSA-N,-2.975,315.4811,-66.5725,598.32901,6.75435,-1512.8066,-0.21762,-0.16695,-1512.86577,-0.23549,-0.16926,2701.453353057,-946.68748,-0.17039,-0.11011
6758,6907,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,HABSRUSBUDVPJV-UHFFFAOYSA-N,-3.024,215.85822,-15.41433,403.9606,5.15921,-868.33627,-0.206,-0.13674,-868.34754,-0.21399,-0.14062,1110.327080824,-1066.65116,-0.22127,-0.14914
6759,6908,c1cc(F)c(F)c(c12)c(F)c3c(c2F)ccnn3,HAFAMODXRWUCPN-UHFFFAOYSA-N,-4.166,215.86474,-14.6627,404.65373,5.1649,-868.33743,-0.213,-0.14263,-868.3484,-0.20984,-0.14628,1113.01941637,-3064.55022,-0.25094,-0.19708
6760,6909,Oc1c(O)c(O)cc(c12)cc3c(c2O)cc(nn3)O,HAMMSMSCNLVSHR-UHFFFAOYSA-N,-2.881,386.2058,-38.36634,635.46636,7.05913,-3687.89257,-0.25636,-0.20914,-3687.931,-0.2523,-0.19308,5187.992449089,-902.69878,-0.13661,-0.08477
6761,6910,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)cc(F)nn3,HBNPCNKLNDUZCB-UHFFFAOYSA-N,-4.596,214.72241,-29.486,402.38379,5.14627,-681.47753,-0.17271,-0.11303,-681.50582,-0.17487,-0.12752,989.269981969,-1817.71744,-0.21888,-0.15878
6762,6911,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,HBOVJTGJLZQECM-UHFFFAOYSA-N,-0.977,267.70034,-43.76922,482.69518,5.80537,-1136.0451,-0.21642,-0.16401,-1136.08273,-0.22919,-0.16414,1760.324800284,-1324.45144,-0.20972,-0.15484
6763,6912,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)cnn3,HCHPPHQNZVIPEX-UHFFFAOYSA-N,-4.264,349.83106,-82.50646,632.62948,7.03585,-1889.54834,-0.21869,-0.17344,-1889.62335,-0.23681,-0.17967,3847.774270087,-871.53919,-0.17482,-0.11244
6764,6913,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,HCMUJDSMQCRRHR-UHFFFAOYSA-N,-1.812,223.83116,-44.87803,416.78806,5.26448,-946.66131,-0.16771,-0.10978,-946.70928,-0.1763,-0.12626,1364.252524216,-792.09553,-0.15741,-0.09372
6765,6914,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,HDOMDFVOWRLXOS-UHFFFAOYSA-N,-3.065,216.32903,-14.34054,405.77325,5.17409,-868.34237,-0.21377,-0.14338,-868.35275,-0.20991,-0.14613,1102.083331349,-871.52135,-0.18208,-0.10942
6766,6915,Oc1cccc(c12)c(O)c3c(c2)c(O)c(nn3)O,HEZIEFRRXOQORU-UHFFFAOYSA-N,-2.966,276.61268,-27.2578,514.48898,6.06629,-1817.71131,-0.21762,-0.16172,-1817.73552,-0.22855,-0.15308,2137.724465256,-1324.4514,-0.21137,-0.15903
6767,6916,Nc1c(N)ccc(c12)cc3c(c2N)c(N)cnn3,HFKPCVRLCISPGJ-UHFFFAOYSA-N,-3.731,221.38047,-13.47948,412.11138,5.2261,-967.4866,-0.21722,-0.14547,-967.49557,-0.21298,-0.14761,1245.983338111,-721.20698,-0.17891,-0.12143
6768,6917,c1c(O)c(O)cc(c12)cc3c(c2O)c(O)cnn3,HFPQHWSJAATUDD-UHFFFAOYSA-N,-3.031,314.60661,-63.76747,558.18531,6.4249,-1512.80505,-0.21751,-0.16537,-1512.86169,-0.23431,-0.16978,2710.267046598,-4311.32409,-0.26333,-0.21554
6769,6918,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,HGITYINHERLTPR-UHFFFAOYSA-N,-3.14,208.51964,-34.24592,393.93469,5.07693,-721.18918,-0.18533,-0.11481,-721.22312,-0.19953,-0.12657,982.564200527,-871.52917,-0.17204,-0.11351
6770,6919,c1cccc(c12)c(O)c3c(c2O)ccnn3,HGLXRBJHGMWWBX-UHFFFAOYSA-N,-3.259,334.91256,-76.47001,616.32234,6.90202,-1701.17838,-0.21532,-0.16258,-1701.24839,-0.23477,-0.16642,3222.001897515,-1512.83686,-0.21841,-0.1659
6771,6920,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,HGSFURPWFNEVTO-UHFFFAOYSA-N,-0.714,242.14402,-43.99318,444.93919,5.49551,-847.4025,-0.14912,-0.08547,-847.44839,-0.16296,-0.10344,1357.328862407,-868.35046,-0.20696,-0.13619
6772,6921,Oc1c(O)ccc(c12)cc3c(c2O)cc(nn3)O,HIAQBVIGKBGLMS-UHFFFAOYSA-N,-2.961,225.65124,-42.11481,417.66038,5.27164,-1021.82191,-0.16847,-0.11401,-1021.86457,-0.17283,-0.12874,1516.099661044,-868.35358,-0.2124,-0.14197
6773,6922,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,HIJCSMKIUXAASO-UHFFFAOYSA-N,-3.029,217.97577,-32.86257,407.98318,5.19222,-871.52403,-0.17744,-0.11244,-871.55665,-0.18567,-0.12298,1238.046175108,-3687.93416,-0.25676,-0.20751
6774,6923,c1c(F)ccc(c12)c(F)c3c(c2)c(F)cnn3,HIPZFHNNJGATGU-UHFFFAOYSA-N,-3.755,313.26278,-65.14426,568.4962,6.50952,-1512.80456,-0.21173,-0.16217,-1512.86277,-0.23253,-0.16576,2697.882641535,-681.49252,-0.17237,-0.11286
6775,6924,Fc1cccc(c12)c(F)c3c(c2)cc(F)nn3,HIROXXWLVRHPFS-UHFFFAOYSA-N,-3.727,346.7079,-41.93456,580.244,6.60593,-3064.48597,-0.22484,-0.19165,-3064.52786,-0.23224,-0.18285,4211.766085006,-1136.06644,-0.21743,-0.16327
6776,6925,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,HJDRJFOOMZKZKL-UHFFFAOYSA-N,-0.718,361.2504,-42.4506,608.97283,6.8417,-3064.50008,-0.25002,-0.19423,-3064.54193,-0.24975,-0.18083,4024.614604097,-1889.58176,-0.21959,-0.17254
6777,6926,Nc1c(N)ccc(c12)cc3c(c2)ccnn3,HJJOBURWKFEDFY-UHFFFAOYSA-N,-3.202,381.96595,-39.47957,652.88363,7.20207,-3687.90933,-0.26471,-0.21142,-3687.94803,-0.25737,-0.19359,5156.209848296,-946.68056,-0.16731,-0.10934
6778,6927,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)c(cnn3)C(=O)O,HJUNYCSFOLPPTK-UHFFFAOYSA-N,-2.948,314.23034,-36.49758,537.00514,6.25108,-2441.09081,-0.22876,-0.18132,-2441.12656,-0.23707,-0.17398,3098.077591093,-868.35728,-0.21331,-0.14289
6779,6928,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,HKPQGMYHNCVRDT-UHFFFAOYSA-N,-2.228,223.28522,-28.39259,415.17543,5.25125,-736.79237,-0.15669,-0.0997,-736.81858,-0.16615,-0.11577,1120.268457975,-1817.73414,-0.21881,-0.16083
6780,6929,Oc1cc(O)c(O)c(c12)cc3c(c2)c(O)c(nn3)O,HKQDKKMUOUZGFF-UHFFFAOYSA-N,-2.982,424.86531,-50.1057,683.30293,7.45171,-4311.27127,-0.25432,-0.21347,-4311.31995,-0.24945,-0.19848,6523.428425666,-967.50256,-0.21654,-0.14479
6781,6930,Fc1ccc(F)c(c12)cc3c(c2)cc(F)nn3,HMDWYZWTKPYODD-UHFFFAOYSA-N,-3.881,219.28905,-26.56467,405.68399,5.17335,-736.7794,-0.1559,-0.10708,-736.80541,-0.16196,-0.12049,1138.858691913,-1512.83485,-0.21851,-0.16456
6782,6931,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)ccnn3,HMHUBUCFRCUIBX-UHFFFAOYSA-N,-1.366,226.5928,-13.89568,419.05678,5.2831,-1066.6331,-0.21825,-0.14952,-1066.64269,-0.21234,-0.15002,1381.901484708,-721.20361,-0.18688,-0.11451
6783,6932,Fc1cccc(c12)c(F)c3c(c2)c(F)c(F)nn3,HMNMJQZCGGHCLF-UHFFFAOYSA-N,-4.158,340.72809,-38.1892,579.94566,6.60348,-3064.47185,-0.24333,-0.20133,-3064.50877,-0.24508,-0.19186,4259.636515465,-1701.20959,-0.2162,-0.16194
6784,6933,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,HMRRGTIAIDYWOA-UHFFFAOYSA-N,-2.926,319.98724,-38.93569,556.25812,6.40908,-2441.09161,-0.22299,-0.18077,-2441.1311,-0.22927,-0.17017,3088.74991188,-847.42137,-0.14894,-0.08537
6785,6934,c1cc(O)cc(c12)cc3c(c2)c(O)cnn3,HMVKUEOQEMHAMK-UHFFFAOYSA-N,-3.246,221.0193,-30.8461,411.04215,5.21733,-946.68296,-0.17091,-0.11783,-946.71355,-0.17742,-0.12501,1382.467547892,-1021.84128,-0.16781,-0.11339
6786,6935,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,HMVVBTFXNJRAFZ-UHFFFAOYSA-N,-2.26,203.64663,-14.9976,385.41895,5.00704,-670.03265,-0.19869,-0.1285,-670.04324,-0.21112,-0.13618,877.754136799,-871.54034,-0.17698,-0.11186
6787,6936,c1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)c(nn3)N,HMXIJNKXOOCOOL-UHFFFAOYSA-N,-4.028,358.21401,-41.55266,640.1585,7.09764,-3064.50335,-0.24913,-0.19099,-3064.54364,-0.24893,-0.17677,3933.874195764,-1512.83382,-0.21232,-0.16134
6788,6937,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)cc(nn3)O,HMZGGLGYXFQOMR-UHFFFAOYSA-N,-2.998,356.49114,-84.53723,670.05181,7.34296,-1889.55988,-0.22175,-0.16683,-1889.63715,-0.23893,-0.17221,3771.320982182,-3064.52166,-0.2256,-0.19036
6789,6938,c1c(O)ccc(c12)c(O)c3c(c2)c(O)c(nn3)O,HNURNEHSNHOREZ-UHFFFAOYSA-N,-3.028,222.08589,-42.37224,413.55906,5.23798,-946.67116,-0.1712,-0.10801,-946.71593,-0.18083,-0.12248,1376.071212291,-3064.53496,-0.25041,-0.19301
6790,6939,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,HOCHEZIYSAYLRE-UHFFFAOYSA-N,-3.033,214.18702,-30.82249,399.61834,5.12357,-871.5107,-0.17554,-0.1202,-871.5417,-0.17922,-0.12872,1263.15478439,-3687.95055,-0.26492,-0.20984
6791,6940,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,HONUJRFWFQPLSM-UHFFFAOYSA-N,-1.028,288.82145,-55.47429,531.53392,6.20618,-1324.41501,-0.20883,-0.156,-1324.46542,-0.2311,-0.16144,2269.052521024,-2441.11808,-0.22985,-0.18052
6792,6941,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,HOTPHZWKRPBCPP-UHFFFAOYSA-N,-0.898,239.86983,-42.5995,439.57153,5.45146,-847.39122,-0.13731,-0.08983,-847.43385,-0.15097,-0.10971,1376.632771628,-736.80962,-0.15669,-0.09949
6793,6942,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,HPAHIRGOPPRINO-UHFFFAOYSA-N,-0.702,230.8955,-35.91655,425.88327,5.33913,-792.0809,-0.14906,-0.10079,-792.11846,-0.15788,-0.12014,1244.053286153,-4311.31891,-0.25463,-0.21172
6794,6943,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,HQCKEBFRPKKSJV-UHFFFAOYSA-N,-1.22,230.84145,-43.12665,425.31671,5.33448,-792.08344,-0.16018,-0.08994,-792.12957,-0.17132,-0.10655,1236.773083638,-736.79393,-0.15566,-0.10688
6795,6944,c1ccc(N)c(c12)c(N)c3c(c2)cc(nn3)N,HQPZFQSXLVZVDS-UHFFFAOYSA-N,-3.776,208.25001,-16.16673,391.01859,5.053,-769.17477,-0.19752,-0.13288,-769.18826,-0.20758,-0.13987,1009.005345854,-1066.65107,-0.21751,-0.14874
6796,6945,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,HQZMSHWJQZMLHJ-UHFFFAOYSA-N,-0.713,387.6431,-41.17083,662.79796,7.28343,-3687.9017,-0.25223,-0.21039,-3687.94174,-0.24801,-0.19576,5224.798591664,-3064.50545,-0.24417,-0.20021
6797,6946,Nc1cccc(c12)c(N)c3c(c2N)ccnn3,HREDOSUTLAGFNM-UHFFFAOYSA-N,-3.569,212.25852,-31.36247,395.66822,5.09116,-681.47694,-0.164,-0.10707,-681.50663,-0.16893,-0.12271,1003.312168744,-2441.11917,-0.22378,-0.17993
6798,6947,Fc1ccc(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,HROYVAFZZOSRFX-UHFFFAOYSA-N,-4.362,292.77957,-57.59296,522.14553,6.12913,-1324.42886,-0.2182,-0.1672,-1324.47978,-0.23464,-0.16451,2176.913706538,-946.70118,-0.17044,-0.11709
6799,6948,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,HRSLWIJDWICADK-UHFFFAOYSA-N,-0.881,219.27261,-32.37472,407.40003,5.18744,-946.67474,-0.16448,-0.12264,-946.70704,-0.16985,-0.13147,1400.287557854,-670.04335,-0.19989,-0.12819
6800,6949,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,HTBCXNXGIGLWKV-UHFFFAOYSA-N,-1.178,290.36526,-51.49956,511.18267,6.03916,-1324.43182,-0.20823,-0.16058,-1324.47704,-0.23186,-0.16779,2231.155959833,-3064.53772,-0.24963,-0.18972
6801,6950,c1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,HTVJHRNEXBNEQL-UHFFFAOYSA-N,-2.911,315.8049,-37.49868,538.15446,6.26051,-2441.08848,-0.22022,-0.17998,-2441.12587,-0.22994,-0.17187,3124.352903608,-1889.59338,-0.22265,-0.1661
6802,6951,c1cccc(c12)cc3c(c2)c(F)cnn3,HTXJZFAEQJVKKN-UHFFFAOYSA-N,-3.687,219.87454,-15.09325,407.76502,5.19043,-967.48102,-0.20967,-0.14156,-967.49191,-0.21196,-0.14478,1255.928305678,-946.68889,-0.17071,-0.10748
6803,6952,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,HUNXYTGDSRMNBM-UHFFFAOYSA-N,-0.936,390.56659,-48.5751,661.24965,7.27073,-3687.8867,-0.25195,-0.20522,-3687.93485,-0.24876,-0.19153,5207.558799492,-871.52697,-0.17502,-0.11969
6804,6953,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,HUUUVKWMKDRBTM-UHFFFAOYSA-N,-2.324,217.39507,-32.10721,402.4748,5.14702,-946.67326,-0.17582,-0.11575,-946.70588,-0.17744,-0.12262,1404.762058822,-1324.43975,-0.20958,-0.15526
6805,6954,c1c(O)cc(O)c(c12)cc3c(c2O)c(O)c(nn3)O,HVALQEUTMFBXMU-UHFFFAOYSA-N,-2.907,285.74391,-53.30915,520.64202,6.11679,-1324.41644,-0.20545,-0.15479,-1324.46399,-0.22776,-0.16054,2298.873503042,-847.40888,-0.13725,-0.0898
6806,6955,c1c(O)cc(O)c(c12)c(O)c3c(c2O)ccnn3,HVJYMIAGTJDJMN-UHFFFAOYSA-N,-2.95,222.01703,-42.79648,413.08295,5.23408,-946.66177,-0.16617,-0.11198,-946.70771,-0.17327,-0.12977,1375.976193027,-792.09808,-0.14883,-0.10074
6807,6956,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,HVOSTFCXXJRCBE-UHFFFAOYSA-N,-3.225,223.32227,-15.10587,410.67259,5.21429,-1066.62256,-0.21414,-0.14445,-1066.63361,-0.21092,-0.14684,1409.037785448,-792.10199,-0.15985,-0.08974
6808,6957,c1c(N)cc(N)c(c12)c(N)c3c(c2N)cc(nn3)N,HWPPBRCXMCXBGH-UHFFFAOYSA-N,-4.045,352.35037,-37.88467,601.17251,6.77769,-3064.49624,-0.25328,-0.1967,-3064.53337,-0.24902,-0.18159,4085.527888699,-769.18908,-0.19877,-0.13245
6809,6958,Nc1ccc(N)c(c12)cc3c(c2N)cc(nn3)N,HXOMTANFFJZMNV-UHFFFAOYSA-N,-3.732,218.52965,-35.98581,405.11653,5.1687,-946.67552,-0.17041,-0.11189,-946.71307,-0.1758,-0.12288,1408.53341085,-3687.94274,-0.25288,-0.20886
6810,6959,c1c(N)c(N)cc(c12)cc3c(c2N)c(N)cnn3,HXVXCXBLCCBIJJ-UHFFFAOYSA-N,-3.756,211.69947,-25.31412,394.33809,5.08024,-681.47782,-0.14898,-0.10626,-681.5009,-0.15491,-0.11924,1013.005204251,-681.48961,-0.16386,-0.10703
6811,6960,c1ccc(F)c(c12)c(F)c3c(c2)ccnn3,HXZPSGZQEICLPA-UHFFFAOYSA-N,-3.653,368.25384,-47.16092,647.36951,7.15682,-3064.49957,-0.24828,-0.1955,-3064.54777,-0.24383,-0.1781,3946.344030798,-1324.45425,-0.21907,-0.16629
6812,6961,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,HYTILWWXLFSWDT-UHFFFAOYSA-N,-0.789,265.00952,-44.06553,477.17765,5.76009,-1136.04018,-0.21072,-0.15264,-1136.07865,-0.22722,-0.15925,1815.353113195,-946.6932,-0.164,-0.12195
6813,6962,c1ccc(N)c(c12)cc3c(c2N)ccnn3,HYWCSTVTIGRELZ-UHFFFAOYSA-N,-3.108,269.09098,-46.95603,482.63832,5.8049,-1136.04062,-0.20496,-0.14823,-1136.08137,-0.22687,-0.15454,1813.452448635,-1324.45475,-0.20947,-0.16005
6814,6963,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,IABYHGRHRDWREW-UHFFFAOYSA-N,-3.106,230.41432,-14.30433,422.55749,5.31183,-1165.76078,-0.21281,-0.14927,-1165.77063,-0.21376,-0.14912,1541.545926871,-2441.1166,-0.22093,-0.17907
6815,6964,Oc1ccc(O)c(c12)c(O)c3c(c2O)cc(nn3)O,IAEJSGLXIUTWLU-UHFFFAOYSA-N,-2.763,239.19858,-41.45795,436.98907,5.43027,-847.39119,-0.15105,-0.08429,-847.43554,-0.16463,-0.09969,1379.0503713,-967.49772,-0.21073,-0.14086
6816,6965,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,ICOYYOGSGPVMNT-UHFFFAOYSA-N,-3.035,218.32918,-41.7912,407.70631,5.18995,-871.50369,-0.18107,-0.10645,-871.54812,-0.18891,-0.12219,1232.659092442,-3687.92872,-0.25207,-0.20372
6817,6966,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,ICXPTIMYLQKJJD-UHFFFAOYSA-N,-1.138,335.24615,-36.31102,557.56871,6.41984,-3064.48234,-0.25165,-0.19841,-3064.51801,-0.24898,-0.18816,4279.249260074,-946.69126,-0.17518,-0.11518
6818,6967,Fc1ccc(F)c(c12)c(F)c3c(c2)c(F)cnn3,ICYNFTVSNCHLIT-UHFFFAOYSA-N,-4.157,215.57431,-26.96733,401.90253,5.14232,-871.52262,-0.16891,-0.11594,-871.54918,-0.1772,-0.12463,1268.486560369,-1324.43988,-0.20633,-0.15424
6819,6968,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,IDANBBIZWZUCTI-UHFFFAOYSA-N,-0.752,226.82141,-29.74389,415.91501,5.25732,-792.07568,-0.14406,-0.1022,-792.10462,-0.15107,-0.11783,1270.825723354,-946.68022,-0.16577,-0.11166
6820,6969,c1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)cnn3,IDOYJNJBTSGCFZ-UHFFFAOYSA-N,-2.771,307.46955,-64.61004,566.99918,6.49723,-1512.78751,-0.2091,-0.15474,-1512.84675,-0.22977,-0.16078,2799.642821596,-1066.63998,-0.2135,-0.14364
6821,6970,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,IDUWKNIETJQRJF-UHFFFAOYSA-N,-3.068,229.00258,-14.26239,425.29471,5.3343,-1066.63567,-0.22316,-0.14818,-1066.64562,-0.21644,-0.14718,1355.235178038,-3064.53003,-0.2536,-0.1955
6822,6971,Oc1cc(O)c(O)c(c12)cc3c(c2O)cc(nn3)O,IENCCTVYAYQNLU-UHFFFAOYSA-N,-2.956,207.78104,-14.06302,389.63097,5.04161,-769.18231,-0.20339,-0.13201,-769.19188,-0.21124,-0.13881,1007.219453287,-946.69308,-0.16975,-0.1114
6823,6972,Fc1ccc(F)c(c12)c(F)c3c(c2F)c(F)cnn3,IEOXIIHQWLVGSW-UHFFFAOYSA-N,-4.286,245.30775,-42.67628,444.50863,5.49198,-902.68849,-0.1487,-0.08364,-902.73299,-0.1587,-0.09964,1528.089013478,-681.48997,-0.14876,-0.10628
6824,6973,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,IFECJJRHQVMDNX-UHFFFAOYSA-N,-0.974,218.58231,-38.76592,408.7114,5.1982,-871.50985,-0.17422,-0.11147,-871.55033,-0.18147,-0.12728,1239.150489103,-3064.53341,-0.24868,-0.19436
6825,6974,Oc1cccc(c12)c(O)c3c(c2O)c(O)c(nn3)O,IFJKBVCUYPXLNB-UHFFFAOYSA-N,-2.665,349.45332,-40.58908,601.67886,6.78184,-3064.50646,-0.23453,-0.19047,-3064.54476,-0.24182,-0.17887,4028.656114739,-1136.06006,-0.21175,-0.15203
6826,6975,c1cccc(c12)c(N)c3c(c2N)ccnn3,IFOFTMIAPHPKSS-UHFFFAOYSA-N,-3.064,219.79892,-31.64641,408.48103,5.19631,-946.67573,-0.16902,-0.12473,-946.70724,-0.17264,-0.13145,1388.523746848,-1136.06201,-0.20631,-0.14763
6827,6976,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,IFXXTVNNAMTBNA-UHFFFAOYSA-N,-0.992,217.46453,-14.50395,409.12062,5.20156,-868.34504,-0.21466,-0.14195,-868.35593,-0.21251,-0.1443,1091.070542621,-1165.77862,-0.21381,-0.14852
6828,6977,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,IGZAIVGGMFXNCM-UHFFFAOYSA-N,-2.965,226.7182,-12.61559,419.66033,5.28806,-1066.63387,-0.22044,-0.14936,-1066.64171,-0.21496,-0.14899,1371.905158609,-847.409,-0.15082,-0.08402
6829,6978,O=C(O)c1cccc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,IIIYDJDOBYTQSN-UHFFFAOYSA-N,-2.898,269.86027,-43.78161,484.06177,5.81658,-1136.05056,-0.20783,-0.15481,-1136.08784,-0.22882,-0.16119,1777.665268614,-871.51977,-0.18099,-0.10606
6830,6979,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)ccnn3,IJKATXZBZVSYOS-UHFFFAOYSA-N,-4.415,230.55491,-33.37584,424.7854,5.33012,-792.09835,-0.15567,-0.09319,-792.13169,-0.16519,-0.10785,1251.024098789,-3064.51516,-0.25197,-0.19739
6831,6980,c1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)cnn3,IJMSEUFTXRVKQS-UHFFFAOYSA-N,-4.128,231.87905,-41.33951,427.77864,5.35468,-792.08296,-0.14573,-0.09695,-792.12478,-0.15666,-0.1174,1232.588172301,-871.53736,-0.1685,-0.11542
6832,6981,c1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)cnn3,IJNJZAJFXFMZMJ-UHFFFAOYSA-N,-2.989,211.11995,-21.97305,396.6961,5.09959,-796.36814,-0.18159,-0.12789,-796.38791,-0.18555,-0.13265,1125.502102684,-792.09147,-0.14392,-0.10208
6833,6982,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,IKJUVPUSUJOGPQ-UHFFFAOYSA-N,-1.04,222.27901,-15.14302,415.14566,5.251,-967.48767,-0.21702,-0.14536,-967.49968,-0.21156,-0.14697,1232.628487656,-1512.81591,-0.21022,-0.15426
6834,6983,c1cccc(c12)c(O)c3c(c2O)c(O)c(nn3)O,IKVNYPHXNAGERM-UHFFFAOYSA-N,-2.927,221.92651,-33.0239,411.26909,5.21919,-736.78258,-0.15216,-0.10214,-736.81596,-0.16225,-0.11733,1123.53395707,-1066.65305,-0.22243,-0.14748
6835,6984,Nc1ccc(N)c(c12)c(N)c3c(c2N)ccnn3,IKXSUAIELLWWAR-UHFFFAOYSA-N,-3.646,327.80213,-70.61959,606.50497,6.82145,-1701.16838,-0.22522,-0.17004,-1701.2316,-0.2394,-0.1715,3262.93422807,-769.19396,-0.20463,-0.1317
6836,6985,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,ILSHYLKYZRMDPB-UHFFFAOYSA-N,-2.935,210.44338,-37.3088,394.4781,5.08139,-796.34622,-0.18288,-0.11474,-796.38405,-0.19245,-0.12358,1121.006134443,-902.70713,-0.14835,-0.08347
6837,6986,c1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)c(F)nn3,ILUQNHUKSXTWAJ-UHFFFAOYSA-N,-4.612,221.6126,-14.11018,412.16952,5.22658,-967.48515,-0.20972,-0.14258,-967.49429,-0.21544,-0.14395,1234.909681026,-871.52592,-0.1739,-0.11115
6838,6987,c1cccc(c12)cc3c(c2F)c(F)cnn3,IMAWFMUDYBSPIS-UHFFFAOYSA-N,-3.681,226.46076,-15.20002,418.99401,5.28259,-1066.61441,-0.20772,-0.14521,-1066.62568,-0.21426,-0.14581,1387.722064684,-3064.54119,-0.23521,-0.18912
6839,6988,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)cnn3,INMUUNHWYXBGBZ-UHFFFAOYSA-N,-4.258,295.18196,-56.67034,524.59999,6.14927,-1324.43527,-0.2109,-0.15742,-1324.48462,-0.2337,-0.1613,2187.76029157,-946.69249,-0.16852,-0.12411
6840,6989,Oc1ccc(O)c(c12)cc3c(c2)c(O)c(nn3)O,INUHHRZRGBHGLS-UHFFFAOYSA-N,-2.98,208.36077,-32.77228,393.36579,5.07226,-721.18652,-0.1843,-0.11663,-721.21984,-0.19414,-0.13051,986.208686603,-868.35885,-0.21568,-0.14145
6841,6990,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,INYYJANYSRYJMG-UHFFFAOYSA-N,-0.984,260.64235,-50.05996,466.58183,5.67313,-1013.28168,-0.12998,-0.08421,-1013.3323,-0.14119,-0.10137,1821.997885739,-1066.65113,-0.21973,-0.14871
6842,6991,c1cc(O)c(O)c(c12)c(O)c3c(c2O)cc(nn3)O,IOXMIXSEVQJGLH-UHFFFAOYSA-N,-2.869,214.40062,-33.30592,399.91968,5.12605,-871.51204,-0.17655,-0.11879,-871.54511,-0.18065,-0.12585,1263.463919655,-1136.07071,-0.209,-0.15418
6843,6992,c1c(F)cc(F)c(c12)cc3c(c2)cc(F)nn3,IPEPCVRREGCKGD-UHFFFAOYSA-N,-4.036,214.7588,-16.50111,401.28331,5.13724,-868.32231,-0.20069,-0.13731,-868.3362,-0.20935,-0.14152,1125.34957945,-792.11639,-0.15544,-0.09298
6844,6993,c1cc(F)c(F)c(c12)cc3c(c2F)c(F)c(F)nn3,IPKIYHWMYHJPCN-UHFFFAOYSA-N,-4.505,304.0039,-60.5743,551.47313,6.36981,-1512.78156,-0.21958,-0.1649,-1512.83465,-0.23414,-0.17071,2796.231992785,-792.09971,-0.14555,-0.09704
6845,6994,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)c(cnn3)C(=O)O,IPVHSTQTFMVPSP-UHFFFAOYSA-N,-3.0,221.0767,-28.56015,409.21625,5.20234,-736.78337,-0.15718,-0.10369,-736.81067,-0.16299,-0.11876,1131.120312564,-796.38324,-0.18133,-0.12718
6846,6995,c1ccc(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,IQGTZTPRYIUDIE-UHFFFAOYSA-N,-3.746,230.9153,-39.14582,425.6363,5.3371,-792.09473,-0.1542,-0.08676,-792.1349,-0.16552,-0.10308,1245.434060166,-967.50436,-0.21642,-0.14466
6847,6996,c1cc(N)c(N)c(c12)cc3c(c2N)cc(nn3)N,IQHAGMXDDCYVSZ-UHFFFAOYSA-N,-3.736,288.91651,-34.12699,519.32962,6.10602,-1817.69823,-0.23131,-0.16083,-1817.73211,-0.22964,-0.15385,2057.629481193,-736.7974,-0.15201,-0.10205
6848,6997,c1ccc(O)c(c12)c(O)c3c(c2)cc(nn3)O,IRPAVHICVXTGEJ-UHFFFAOYSA-N,-3.159,286.37905,-39.07076,511.64075,6.04292,-1817.69922,-0.21216,-0.15771,-1817.73604,-0.22841,-0.1534,2100.087853368,-1701.20029,-0.22596,-0.16908
6849,6998,c1c(F)cc(F)c(c12)c(F)c3c(c2)cc(F)nn3,IRTJHIUKJFSUGS-UHFFFAOYSA-N,-4.313,328.35971,-46.83419,582.91342,6.62784,-2441.08805,-0.22626,-0.17644,-2441.13488,-0.23395,-0.17007,2941.11439022,-796.36181,-0.18456,-0.11432
6850,6999,c1c(N)ccc(c12)c(N)c3c(c2N)ccnn3,ISQUVIKAUFRBAV-UHFFFAOYSA-N,-3.817,221.2814,-25.5346,413.40147,5.23669,-759.25982,-0.19606,-0.13273,-759.28234,-0.21324,-0.14093,1098.685377468,-967.50112,-0.21088,-0.14192
6851,7000,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,ITZTVXILOHDTBI-UHFFFAOYSA-N,-2.229,348.91974,-40.13169,597.14435,6.74463,-3064.49477,-0.25507,-0.1989,-3064.53444,-0.24822,-0.1868,4085.422841418,-1066.63236,-0.20896,-0.14452
6852,7001,c1c(O)ccc(c12)cc3c(c2O)c(O)cnn3,IUBIHPXMZHGFNU-UHFFFAOYSA-N,-3.399,406.01603,-42.28827,643.41505,7.12436,-4311.27128,-0.2535,-0.22458,-4311.31101,-0.2509,-0.21173,6729.898231847,-1324.459,-0.21217,-0.15673
6853,7002,Fc1c(F)cc(F)c(c12)cc3c(c2)c(F)cnn3,IULDDXKCUVMFNQ-UHFFFAOYSA-N,-4.19,210.66146,-25.89104,395.05493,5.08612,-796.3597,-0.18324,-0.12225,-796.38448,-0.1874,-0.12904,1126.263107711,-721.2006,-0.18575,-0.11634
6854,7003,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)ccnn3,IUQHCKCCXZDYTQ-UHFFFAOYSA-N,-4.514,219.32158,-15.05167,406.85453,5.18296,-967.4757,-0.20688,-0.14198,-967.48665,-0.21082,-0.14514,1260.114361759,-1013.30337,-0.12968,-0.084
6855,7004,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,IVHDKPMWTMFHGV-UHFFFAOYSA-N,-3.108,253.28854,-42.80336,457.26662,5.59668,-957.98689,-0.13202,-0.08097,-958.03156,-0.14271,-0.09949,1675.609142641,-871.52903,-0.1761,-0.11815
6856,7005,c1c(O)cc(O)c(c12)cc3c(c2)ccnn3,IVTUMRJRMUOLEN-UHFFFAOYSA-N,-3.186,304.43417,-63.69855,591.19637,6.69581,-1512.79022,-0.20877,-0.16049,-1512.84813,-0.23089,-0.16587,2803.186860149,-868.33778,-0.20194,-0.13682
6857,7006,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,IWUBJFTZYSBRFM-UHFFFAOYSA-N,-3.84,238.09917,-36.75613,434.66754,5.41122,-847.38231,-0.15594,-0.10071,-847.4175,-0.16196,-0.11591,1387.423315131,-1512.81094,-0.22074,-0.16408
6858,7007,Oc1ccc(O)c(c12)c(O)c3c(c2)c(O)cnn3,IXBHKEBEOXDJQO-UHFFFAOYSA-N,-2.899,285.62454,-52.93922,506.18277,5.99813,-1324.42076,-0.21261,-0.15622,-1324.46846,-0.23233,-0.16373,2260.231237651,-736.7985,-0.15705,-0.10357
6859,7008,c1cc(F)c(F)c(c12)c(F)c3c(c2)ccnn3,IYOVMGCFFOGHLF-UHFFFAOYSA-N,-3.786,211.71861,-15.44745,400.51104,5.1309,-769.19205,-0.21087,-0.13717,-769.20394,-0.21083,-0.14113,970.362624027,-792.11171,-0.15415,-0.08664
6860,7009,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,IYZDGURDBOWKQC-UHFFFAOYSA-N,-2.796,319.4347,-43.65038,565.459,6.48459,-2441.0984,-0.25567,-0.19021,-2441.14192,-0.24576,-0.17652,3032.523144878,-1817.72128,-0.23188,-0.16006
6861,7010,Nc1ccc(N)c(c12)c(N)c3c(c2)ccnn3,IZKOYXXRTRYSKA-UHFFFAOYSA-N,-3.789,307.40298,-61.4497,556.45872,6.41073,-1512.79049,-0.22372,-0.16841,-1512.84445,-0.23859,-0.17277,2763.042711329,-1817.72083,-0.21351,-0.15701
6862,7011,c1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)cnn3,IZUAMXPSWIXGPF-UHFFFAOYSA-N,-3.737,220.92662,-35.13359,410.88948,5.21607,-946.67355,-0.16287,-0.11562,-946.70861,-0.17126,-0.12844,1388.143418212,-2441.11646,-0.22753,-0.17563
6863,7012,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,JABJBKXIHXCPLP-UHFFFAOYSA-N,-1.997,332.1483,-73.32892,610.54313,6.85459,-1701.18298,-0.21838,-0.16666,-1701.24978,-0.23749,-0.17307,3240.73566582,-759.27392,-0.19709,-0.1324
6864,7013,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)ccnn3,JBUWNKQSAQYNQC-UHFFFAOYSA-N,-1.356,216.72842,-32.08817,401.09254,5.13567,-946.67442,-0.17181,-0.11265,-946.70665,-0.17436,-0.12204,1418.482876995,-3064.52916,-0.25528,-0.19769
6865,7014,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,JCMFJLCZQXCLDZ-UHFFFAOYSA-N,-1.136,267.61567,-43.72977,477.7819,5.76505,-1136.04246,-0.20818,-0.15522,-1136.08052,-0.2252,-0.16235,1812.745761253,-4311.31816,-0.25427,-0.22278
6866,7015,c1cccc(c12)c(C(=O)O)c3c(c2)ccnn3,JDCIQPQBIQKWPV-UHFFFAOYSA-N,-3.212,223.12323,-37.09116,414.5281,5.24594,-736.77957,-0.16611,-0.1016,-736.81829,-0.17474,-0.11936,1108.278636774,-796.37513,-0.1829,-0.12171
6867,7016,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,JDVPWYIELGWQJW-UHFFFAOYSA-N,-1.075,221.74501,-13.12286,413.71279,5.23924,-967.49009,-0.21717,-0.14741,-967.49887,-0.21265,-0.14867,1231.157179416,-967.49155,-0.20794,-0.1414
6868,7017,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,JGHTVYFBXHZWKJ-UHFFFAOYSA-N,-0.921,219.02122,-39.24871,410.18744,5.21031,-871.50528,-0.17089,-0.11676,-871.54638,-0.17687,-0.1322,1227.565036388,-958.00714,-0.13176,-0.08089
6869,7018,c1c(O)cc(O)c(c12)c(O)c3c(c2)ccnn3,JGLLMXXQYKXWQH-UHFFFAOYSA-N,-3.16,222.49423,-42.43814,414.29845,5.24405,-946.66185,-0.17418,-0.11195,-946.70739,-0.18075,-0.1279,1364.963666584,-1512.81914,-0.21015,-0.15995
6870,7019,Fc1c(F)ccc(c12)c(F)c3c(c2F)ccnn3,JGNRODXNPVKMMU-UHFFFAOYSA-N,-4.176,219.40338,-15.06122,407.22835,5.18603,-967.47777,-0.2105,-0.14016,-967.48826,-0.21288,-0.14248,1255.110131328,-847.40077,-0.15537,-0.10028
6871,7020,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,JGOIYARQTAQZFP-UHFFFAOYSA-N,-4.199,226.61998,-36.24565,415.83209,5.25664,-1096.99033,-0.1665,-0.10693,-1097.02775,-0.16955,-0.11822,1698.012332842,-1324.44289,-0.21364,-0.15556
6872,7021,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,JGSGVXZTLPJUAF-UHFFFAOYSA-N,-2.935,239.36594,-42.43702,438.97639,5.44658,-847.38798,-0.14897,-0.0883,-847.4339,-0.16175,-0.10578,1374.354546394,-769.2043,-0.21194,-0.13677
6873,7022,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)ccnn3,JHAAZOFCTOYEBJ-UHFFFAOYSA-N,-4.148,304.35108,-64.78399,562.92269,6.46378,-1512.79259,-0.2164,-0.16109,-1512.85158,-0.23552,-0.16608,2779.689522803,-2441.12648,-0.2552,-0.18916
6874,7023,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,JHMZGTDVAKAJIG-UHFFFAOYSA-N,-3.18,281.72724,-34.89176,500.20383,5.94906,-1817.67859,-0.21522,-0.16233,-1817.71249,-0.2273,-0.16226,2156.448681259,-1512.82064,-0.22442,-0.16736
6875,7024,c1c(F)ccc(c12)cc3c(c2)cc(F)nn3,JHTUXOVAUBMMAK-UHFFFAOYSA-N,-3.699,274.09713,-47.51464,497.48918,5.92678,-1136.05204,-0.20491,-0.15391,-1136.09356,-0.22897,-0.15576,1734.158992033,-946.69183,-0.16235,-0.115
6876,7025,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,JIAUJSMIUIZQRT-UHFFFAOYSA-N,-1.229,222.30391,-14.34757,414.13672,5.24272,-967.48134,-0.2087,-0.14114,-967.49107,-0.21755,-0.14215,1227.087965741,-1701.2145,-0.21901,-0.16574
6877,7026,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,JIKCTOOVNGXQPD-UHFFFAOYSA-N,-2.835,232.51659,-39.95639,429.68306,5.37031,-792.08308,-0.14695,-0.09619,-792.12421,-0.15884,-0.11715,1232.967267751,-946.69328,-0.17121,-0.11198
6878,7027,Oc1c(O)ccc(c12)c(O)c3c(c2O)cc(nn3)O,JISZLEQGCGXBOJ-UHFFFAOYSA-N,-2.811,341.01016,-31.34051,588.23416,6.6715,-3064.50485,-0.24519,-0.19635,-3064.53294,-0.24675,-0.18339,4073.803691807,-1136.06259,-0.20951,-0.15473
6879,7028,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,JJBCCZDVLRUKGZ-UHFFFAOYSA-N,-2.231,391.99282,-46.04623,646.92411,7.15316,-3687.88767,-0.25199,-0.20607,-3687.93344,-0.24743,-0.19215,5217.090707389,-736.7965,-0.16575,-0.10146
6880,7029,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)cnn3,JJYFMDXLDUVSBD-UHFFFAOYSA-N,-2.852,395.2024,-50.92859,713.90885,7.70289,-3687.88733,-0.24726,-0.20133,-3687.93892,-0.24112,-0.18396,5076.169675404,-967.50591,-0.2165,-0.14678
6881,7030,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)c(cnn3)C(=O)O,JKDPWFISCAEMIB-UHFFFAOYSA-N,-2.989,260.7931,-45.01161,465.75734,5.66636,-1136.02889,-0.20432,-0.14888,-1136.06936,-0.2266,-0.15533,1871.571315744,-871.52101,-0.17063,-0.11655
6882,7031,c1c(N)c(N)cc(c12)cc3c(c2N)ccnn3,JLHUXNVVSILERG-UHFFFAOYSA-N,-3.602,240.27809,-41.92877,440.42068,5.45843,-847.38218,-0.14884,-0.09713,-847.42619,-0.15804,-0.11688,1363.902459048,-946.68079,-0.17372,-0.11151
6883,7032,c1cc(F)c(F)c(c12)cc3c(c2F)cc(F)nn3,JMOOFEAHJKYSRX-UHFFFAOYSA-N,-4.359,281.85097,-52.80326,529.25805,6.1875,-1324.413,-0.20876,-0.15837,-1324.46006,-0.23308,-0.16456,2310.132903741,-967.49318,-0.21175,-0.13967
6884,7033,Oc1cc(O)c(O)c(c12)cc3c(c2)cc(nn3)O,JMRORXVDZIIMNF-UHFFFAOYSA-N,-3.028,355.69157,-43.53606,605.39436,6.81233,-3064.48784,-0.24806,-0.19693,-3064.53138,-0.24684,-0.18373,4078.049477743,-1097.0106,-0.16576,-0.10633
6885,7034,c1c(O)c(O)c(O)c(c12)cc3c(c2O)cc(nn3)O,JNKPOKDBWDEUHE-UHFFFAOYSA-N,-3.005,227.66558,-13.44494,421.35,5.30192,-1066.62521,-0.21232,-0.1461,-1066.63346,-0.21837,-0.14552,1367.653593425,-847.40675,-0.1488,-0.08811
6886,7035,Fc1c(F)ccc(c12)cc3c(c2F)c(F)cnn3,JNWMVQHBCNARDX-UHFFFAOYSA-N,-4.164,216.03062,-34.83636,403.14756,5.15254,-871.50762,-0.17272,-0.11428,-871.54263,-0.17977,-0.12612,1250.096117315,-1512.821,-0.21767,-0.16042
6887,7036,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)cnn3,JOCIXTPZNVOMJJ-UHFFFAOYSA-N,-2.954,231.74392,-12.95839,426.64509,5.34538,-1165.78066,-0.22161,-0.15263,-1165.78866,-0.21469,-0.15077,1518.937163339,-1817.70102,-0.21649,-0.16168
6888,7037,Nc1cc(N)cc(c12)cc3c(c2N)c(N)c(nn3)N,JOQYKJJECCEDEQ-UHFFFAOYSA-N,-4.014,210.82046,-30.16994,395.06435,5.0862,-796.35469,-0.18583,-0.11543,-796.38426,-0.19036,-0.12511,1130.256391691,-1136.07328,-0.20598,-0.15325
6889,7038,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,JPBQZEUJOUZNBF-UHFFFAOYSA-N,-2.904,290.9853,-53.29079,513.93608,6.06176,-1324.42354,-0.21301,-0.16098,-1324.47079,-0.23022,-0.16747,2246.376439878,-967.49689,-0.20985,-0.14055
6890,7039,c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,JQJZHTOCRMAMDQ-UHFFFAOYSA-N,-1.259,233.5731,-14.261,431.03375,5.38139,-1165.77198,-0.22289,-0.15367,-1165.78223,-0.21488,-0.15143,1508.888493787,-792.10024,-0.14672,-0.0963
6891,7040,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,JQPRWYKVLYVZSL-UHFFFAOYSA-N,-2.863,403.11063,-52.36279,747.01762,7.97461,-3687.90125,-0.2563,-0.20377,-3687.95426,-0.25002,-0.18735,5059.165579481,-3064.53913,-0.24614,-0.19523
6892,7041,c1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)cnn3,JQRQNDKLBZSKIQ-UHFFFAOYSA-N,-4.25,219.02211,-35.7657,410.17544,5.21021,-871.51258,-0.1798,-0.11429,-871.54969,-0.18552,-0.12881,1222.033985319,-3687.92877,-0.25225,-0.20457
6893,7042,Nc1cc(N)cc(c12)cc3c(c2N)cc(nn3)N,JRGVVWJJIJJTAH-UHFFFAOYSA-N,-3.75,214.413,-38.54117,399.45491,5.12223,-871.50746,-0.17962,-0.10752,-871.54865,-0.18254,-0.12237,1267.127841839,-3687.93007,-0.24771,-0.19959
6894,7043,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,JRKXGSSMKIBFHN-UHFFFAOYSA-N,-0.847,307.87309,-61.52328,584.31438,6.63934,-1512.79673,-0.2177,-0.16655,-1512.85212,-0.23571,-0.17166,2760.539046871,-1136.04917,-0.20582,-0.1484
6895,7044,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,JRLFAKORLRQLEH-UHFFFAOYSA-N,-0.766,265.06384,-44.82784,475.45979,5.74599,-1136.04035,-0.21264,-0.16013,-1136.07939,-0.23015,-0.15892,1804.450619295,-847.40122,-0.1484,-0.09702
6896,7045,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,JROVERTYOYIPLN-UHFFFAOYSA-N,-0.722,227.14258,-42.06924,417.32062,5.26885,-1096.98931,-0.16373,-0.11357,-1097.03407,-0.16724,-0.12273,1688.739692567,-1324.43595,-0.20993,-0.15776
6897,7046,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)ccnn3,JRRYWGIRLOCEED-UHFFFAOYSA-N,-2.75,318.04366,-33.11301,552.81034,6.38079,-2441.10279,-0.23818,-0.17881,-2441.13489,-0.23681,-0.17108,2987.017703159,-3064.52207,-0.24844,-0.19572
6898,7047,Nc1c(N)c(N)cc(c12)cc3c(c2N)cc(nn3)N,JRVOGCYFSPSKTM-UHFFFAOYSA-N,-4.0,227.8039,-13.44518,422.3003,5.30972,-1066.63592,-0.22234,-0.14777,-1066.64454,-0.21621,-0.14679,1360.855912532,-1066.64302,-0.21384,-0.14535
6899,7048,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,JRYVMLNVJUQYBF-UHFFFAOYSA-N,-3.084,288.57147,-53.21778,538.36175,6.26221,-1324.4206,-0.21509,-0.15935,-1324.46779,-0.23122,-0.16639,2266.073940132,-871.52387,-0.17225,-0.11386
6900,7049,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,JSSUNEKMMOKZKV-UHFFFAOYSA-N,-0.898,296.02748,-58.23128,529.32399,6.18804,-1324.42646,-0.21855,-0.16512,-1324.47993,-0.23299,-0.16139,2170.25528602,-1165.79775,-0.22083,-0.15193
6901,7050,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)cnn3,JSVGKCGBUASKNO-UHFFFAOYSA-N,-4.569,237.84743,-39.89272,435.26917,5.41615,-847.38397,-0.14538,-0.08883,-847.42512,-0.15404,-0.10661,1385.965843118,-796.37122,-0.18528,-0.1149
6902,7051,c1c(O)c(O)cc(c12)c(O)c3c(c2O)ccnn3,JUQJAAVOWJFXSS-UHFFFAOYSA-N,-3.038,233.95799,-42.7804,432.85054,5.3963,-792.09263,-0.15875,-0.09415,-792.13776,-0.16942,-0.11181,1222.816694628,-1324.44758,-0.21417,-0.16028
6903,7052,Fc1c(F)cc(F)c(c12)cc3c(c2F)c(F)c(F)nn3,JUSXZAOIRZDEFT-UHFFFAOYSA-N,-4.767,217.30515,-37.35259,406.51637,5.18019,-871.50687,-0.17479,-0.11645,-871.5459,-0.18112,-0.13119,1236.728338646,-1165.7912,-0.22203,-0.15281
6904,7053,Oc1cccc(c12)c(O)c3c(c2)c(O)cnn3,JVFHANDTKNUKFX-UHFFFAOYSA-N,-3.41,288.2487,-33.79048,516.72228,6.08462,-1817.6821,-0.22687,-0.16316,-1817.71594,-0.22646,-0.15675,2114.945083543,-3687.94165,-0.25662,-0.20219
6905,7054,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,JVHVUIOOJNSVPD-UHFFFAOYSA-N,-3.159,214.60495,-27.03666,400.57079,5.13139,-871.52036,-0.1741,-0.12583,-871.54656,-0.17747,-0.13223,1262.314867375,-871.52865,-0.17944,-0.11397
6906,7055,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)cc(F)nn3,JVOKIRGGKHLCPF-UHFFFAOYSA-N,-4.896,328.94911,-75.09228,609.79384,6.84844,-1701.17312,-0.22084,-0.16608,-1701.24128,-0.23816,-0.17024,3253.60905753,-871.52268,-0.17917,-0.10714
6907,7056,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,JWACJAUTZOEYAC-UHFFFAOYSA-N,-0.751,234.466,-40.24667,434.51135,5.40993,-792.08737,-0.1558,-0.09706,-792.1274,-0.16575,-0.1176,1217.893735407,-1512.82586,-0.21854,-0.16569
6908,7057,c1c(O)c(O)c(O)c(c12)cc3c(c2)cc(nn3)O,JXBZKDQSVNVGQH-UHFFFAOYSA-N,-2.985,240.47284,-44.38514,441.01723,5.46333,-847.3907,-0.15145,-0.08749,-847.43843,-0.16435,-0.10512,1361.441131287,-1136.06188,-0.21379,-0.1594
6909,7058,Oc1ccc(O)c(c12)cc3c(c2O)c(O)cnn3,JXDJNOVKNVFTMO-UHFFFAOYSA-N,-2.891,264.89722,-43.67851,476.4745,5.75432,-1136.03741,-0.20465,-0.15024,-1136.07645,-0.22877,-0.15609,1825.88269328,-1097.00986,-0.163,-0.11278
6910,7059,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,JYEKSNBQKXRRRM-UHFFFAOYSA-N,-2.822,228.17745,-13.49989,423.40533,5.31879,-1066.63892,-0.21981,-0.15029,-1066.64815,-0.21376,-0.15001,1362.920089803,-2441.13182,-0.2391,-0.17772
6911,7060,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)ccnn3,JZDVQSJJIXXEFZ-UHFFFAOYSA-N,-2.968,244.2894,-34.5173,447.74553,5.51854,-947.6582,-0.2029,-0.14625,-947.68746,-0.22405,-0.15095,1410.470793381,-1066.65295,-0.22163,-0.14711
6912,7061,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,JZGRYZWTYFWJOZ-UHFFFAOYSA-N,-2.876,203.31037,-25.82387,385.88785,5.01089,-646.0339,-0.18719,-0.12075,-646.05764,-0.20141,-0.13178,868.287341091,-1324.44448,-0.21602,-0.1586
6913,7062,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,JZMRVGIBPNTBOZ-UHFFFAOYSA-N,-0.975,246.5357,-45.51534,448.61231,5.52566,-902.68378,-0.14163,-0.0873,-902.73237,-0.15104,-0.10585,1517.518486986,-1324.45186,-0.21931,-0.16418
6914,7063,c1c(F)c(F)cc(c12)cc3c(c2F)c(F)c(F)nn3,JZYMJNGBIAVCFN-UHFFFAOYSA-N,-4.609,286.79337,-54.67307,512.13455,6.04697,-1324.41008,-0.21268,-0.15329,-1324.45953,-0.2272,-0.16118,2309.870450359,-847.40225,-0.14526,-0.08872
6915,7064,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,KAXALPIKPZZJED-UHFFFAOYSA-N,-3.124,221.85307,-36.59542,408.71374,5.19822,-1021.83188,-0.16796,-0.10911,-1021.86892,-0.17106,-0.11993,1552.948666957,-792.11149,-0.15848,-0.09393
6916,7065,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,KBEJQHRXKRDTFH-UHFFFAOYSA-N,-3.098,223.47273,-14.82749,417.73818,5.27228,-967.48572,-0.21759,-0.14579,-967.4963,-0.21446,-0.14573,1216.381848888,-871.52262,-0.17433,-0.11608
6917,7066,Nc1ccc(N)c(c12)cc3c(c2N)c(N)c(nn3)N,KBRRMIHYHQCZMI-UHFFFAOYSA-N,-4.158,209.95379,-16.03486,395.65871,5.09108,-769.18092,-0.19799,-0.13365,-769.19284,-0.21118,-0.13869,987.67769901,-1817.70531,-0.22765,-0.16239
6918,7067,c1c(N)cc(N)c(c12)cc3c(c2)c(N)c(nn3)N,KDBZLNGQFLFERH-UHFFFAOYSA-N,-3.755,269.48763,-45.9363,487.87345,5.84787,-1136.03353,-0.20896,-0.15157,-1136.07413,-0.22613,-0.15673,1825.78048494,-871.53521,-0.17369,-0.12529
6919,7068,c1cc(O)c(O)c(c12)cc3c(c2O)cc(nn3)O,KEILUENAAKBFAK-UHFFFAOYSA-N,-3.036,240.95509,-46.76337,441.69708,5.46891,-847.3866,-0.14983,-0.09535,-847.43466,-0.16119,-0.1161,1359.284013928,-1701.20498,-0.22201,-0.16537
6920,7069,c1cccc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,KEPGCIFANAYNIW-UHFFFAOYSA-N,-1.785,223.83467,-42.45283,416.74271,5.26411,-946.66876,-0.17555,-0.10782,-946.71239,-0.18432,-0.12309,1358.730605172,-792.10578,-0.15557,-0.09707
6921,7070,c1ccc(O)c(c12)c(O)c3c(c2O)cc(nn3)O,KESMBPQTMZJTBC-UHFFFAOYSA-N,-2.944,289.27931,-55.48049,513.35984,6.05703,-1324.42345,-0.2141,-0.15662,-1324.47254,-0.22988,-0.16211,2235.190046743,-847.41002,-0.1511,-0.08735
6922,7071,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,KEXNLAGROKVZPG-UHFFFAOYSA-N,-2.254,226.30905,-41.76684,418.85361,5.28143,-1021.83505,-0.16284,-0.10925,-1021.87813,-0.17306,-0.12012,1517.768554173,-1136.05761,-0.206,-0.14979
6923,7072,c1c(N)c(N)c(N)c(c12)cc3c(c2)cc(nn3)N,KFEGKBYOVQULAL-UHFFFAOYSA-N,-3.708,345.0155,-80.9606,639.94086,7.09585,-1889.54587,-0.22142,-0.17025,-1889.61986,-0.239,-0.17739,3902.43758978,-1066.65671,-0.21899,-0.14954
6924,7073,c1c(N)c(N)cc(c12)cc3c(c2N)c(N)c(nn3)N,KFQKTUNWYFFHKU-UHFFFAOYSA-N,-4.023,215.3504,-26.08764,402.14171,5.14428,-871.51891,-0.17991,-0.11979,-871.54419,-0.18311,-0.12731,1256.078830341,-947.67456,-0.20393,-0.14579
6925,7074,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,KGTIIUJSMDJCAF-UHFFFAOYSA-N,-2.92,211.22098,-24.6181,396.70834,5.09969,-796.35871,-0.17441,-0.12326,-796.38193,-0.17991,-0.132,1129.197856503,-646.04449,-0.18844,-0.1205
6926,7075,c1c(F)c(F)cc(c12)c(F)c3c(c2F)cc(F)nn3,KGZCJTCZZBUVRG-UHFFFAOYSA-N,-4.541,287.62329,-55.98941,523.10116,6.13697,-1324.40864,-0.20917,-0.15214,-1324.46092,-0.22828,-0.15583,2300.917714344,-902.70282,-0.14137,-0.08716
6927,7076,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)ccnn3,KHKLONLPJFYZHV-UHFFFAOYSA-N,-3.071,216.64842,-38.66505,403.5824,5.15611,-871.49944,-0.17848,-0.11316,-871.54071,-0.18534,-0.12793,1246.147809151,-1324.43356,-0.21373,-0.15258
6928,7077,c1c(O)ccc(c12)cc3c(c2)ccnn3,KHKPLSKJUWVSMB-UHFFFAOYSA-N,-2.818,326.03577,-72.97717,623.6545,6.96219,-1701.16563,-0.21813,-0.16446,-1701.23242,-0.23809,-0.17111,3313.191961565,-1021.85082,-0.16729,-0.10857
6929,7078,Nc1c(N)cc(N)c(c12)cc3c(c2N)c(N)c(nn3)N,KIARFFPISXPNEU-UHFFFAOYSA-N,-4.099,217.05466,-15.24417,407.72532,5.19011,-868.34013,-0.21447,-0.14151,-868.35208,-0.21102,-0.14445,1100.382871255,-967.50135,-0.21884,-0.14522
6930,7079,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,KIERFESDPNWXBG-UHFFFAOYSA-N,-3.01,210.90059,-32.09304,395.2293,5.08755,-796.34598,-0.17839,-0.11266,-796.37764,-0.18311,-0.12864,1128.79727335,-769.19332,-0.19914,-0.13328
6931,7080,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)cnn3,KIIFONYAVHOWFP-UHFFFAOYSA-N,-3.061,212.90644,-14.49842,396.50719,5.09804,-868.32655,-0.20279,-0.13783,-868.33758,-0.2087,-0.14382,1138.709870114,-1136.05622,-0.21014,-0.15082
6932,7081,Fc1c(F)c(F)cc(c12)cc3c(c2)cc(F)nn3,KIJFZBXHIVGLBF-UHFFFAOYSA-N,-4.419,310.79517,-30.1666,535.01533,6.23475,-2441.10338,-0.24413,-0.18254,-2441.13126,-0.23799,-0.17278,3064.824162204,-847.40566,-0.14945,-0.0952
6933,7082,Fc1c(F)ccc(c12)cc3c(c2)ccnn3,KJSRSGMIMDXTEF-UHFFFAOYSA-N,-3.789,222.00074,-38.37459,409.32013,5.2032,-1021.83259,-0.16809,-0.11467,-1021.87261,-0.17087,-0.12367,1551.777123317,-946.68814,-0.17502,-0.10729
6934,7083,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,KJZBFIGZGUAHDU-UHFFFAOYSA-N,-2.822,219.60647,-40.25072,407.54747,5.18865,-946.66978,-0.17485,-0.10833,-946.71081,-0.18033,-0.11868,1386.795456068,-1324.44605,-0.21512,-0.15596
6935,7084,c1c(N)c(N)c(N)c(c12)cc3c(c2N)cc(nn3)N,KKHKQNBPNAHRIP-UHFFFAOYSA-N,-3.999,224.4432,-15.0367,413.83971,5.24029,-1066.61994,-0.20987,-0.14649,-1066.63101,-0.21086,-0.14814,1400.601872659,-1021.85316,-0.16232,-0.10858
6936,7085,Oc1c(O)c(O)cc(c12)cc3c(c2)c(O)c(nn3)O,KKMDDENRIQVACK-UHFFFAOYSA-N,-2.92,217.45847,-14.98221,408.95647,5.20021,-868.3447,-0.2148,-0.14308,-868.35559,-0.21163,-0.14496,1091.084462551,-1889.5787,-0.22217,-0.16937
6937,7086,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,KKRGDEGTXGUGMJ-UHFFFAOYSA-N,-3.051,229.4988,-38.16233,422.165,5.30861,-792.07461,-0.15798,-0.10325,-792.11254,-0.16527,-0.12073,1250.845105645,-871.5345,-0.17948,-0.11932
6938,7087,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)c(nn3)O,KLWJLLXLWJWSCR-UHFFFAOYSA-N,-3.062,322.79467,-45.85934,559.18618,6.43311,-2441.09668,-0.22154,-0.17322,-2441.14214,-0.23349,-0.16758,3015.638299615,-796.3736,-0.17396,-0.12278
6939,7088,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,KMWDQLLRKHFRKJ-UHFFFAOYSA-N,-2.258,312.01307,-63.77714,563.71807,6.47031,-1512.80328,-0.21467,-0.16312,-1512.8603,-0.23378,-0.16869,2722.58381541,-1324.43319,-0.21027,-0.15173
6940,7089,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)ccnn3,KOOXSGHHSUTKCT-UHFFFAOYSA-N,-2.992,227.8878,-13.66583,422.62278,5.31237,-1066.63328,-0.22176,-0.14922,-1066.6423,-0.21555,-0.14885,1368.980619905,-871.5148,-0.17794,-0.11271
6941,7090,c1cccc(c12)c(O)c3c(c2O)cc(nn3)O,KOTPAURCMWDGCC-UHFFFAOYSA-N,-3.195,218.66825,-36.15313,409.19339,5.20216,-871.51155,-0.17611,-0.11249,-871.5491,-0.18402,-0.12668,1230.365460047,-1701.19689,-0.21898,-0.16364
6942,7091,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,KOYWXDKSRJGVSR-UHFFFAOYSA-N,-3.187,233.22582,-38.38595,430.984,5.38099,-792.0988,-0.15156,-0.09232,-792.13814,-0.16342,-0.10839,1234.109720117,-868.35489,-0.21442,-0.14093
6943,7092,c1c(O)c(O)c(O)c(c12)cc3c(c2O)ccnn3,KQFBBOIANXQIPD-UHFFFAOYSA-N,-2.986,271.93846,-48.90465,492.64417,5.88702,-1136.04463,-0.21426,-0.16105,-1136.08817,-0.22989,-0.15641,1727.076716549,-796.36144,-0.17793,-0.11242
6944,7093,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,KQKJBZRXIOWRRF-UHFFFAOYSA-N,-2.174,218.39872,-29.48024,411.59744,5.22188,-681.48866,-0.17024,-0.10263,-681.51736,-0.17889,-0.12092,972.411681151,-868.34208,-0.20399,-0.13726
6945,7094,c1c(F)ccc(c12)c(F)c3c(c2)cc(F)nn3,KQMUYIOPXPNCQC-UHFFFAOYSA-N,-3.933,354.44801,-33.95884,628.3754,7.00093,-3064.52334,-0.25413,-0.19529,-3064.5547,-0.24777,-0.17849,3885.057164795,-2441.13246,-0.24479,-0.18128
6946,7095,Oc1c(O)ccc(c12)cc3c(c2O)ccnn3,KRDYVPVNGQWTPL-UHFFFAOYSA-N,-3.167,221.8815,-42.24801,413.3089,5.23593,-946.66332,-0.16676,-0.11037,-946.70791,-0.17317,-0.12868,1377.910325291,-1021.85176,-0.1674,-0.114
6947,7096,c1ccc(F)c(c12)c(F)c3c(c2F)ccnn3,KRMDYJZWULQINX-UHFFFAOYSA-N,-3.817,316.78804,-33.49393,551.36602,6.36894,-2441.08462,-0.23217,-0.18079,-2441.11697,-0.23316,-0.17271,3058.9520865,-946.68805,-0.17423,-0.10781
6948,7097,O=S(=O)(O)c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,KRNCKSPTOPFWKK-UHFFFAOYSA-N,-1.036,229.75417,-14.71458,421.26568,5.30123,-1165.76994,-0.21735,-0.14807,-1165.78026,-0.21359,-0.14817,1542.453599666,-1066.63791,-0.21091,-0.14571
6949,7098,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,KSMGVRDIALYCIC-UHFFFAOYSA-N,-3.053,215.46266,-44.34455,401.91096,5.14239,-871.50264,-0.18048,-0.1095,-871.55015,-0.18813,-0.12194,1249.169396607,-868.35857,-0.21534,-0.14255
6950,7099,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)cnn3,KUFRVPIBDTXHTH-UHFFFAOYSA-N,-2.843,229.86618,-33.24955,422.91104,5.31473,-792.08159,-0.14763,-0.10268,-792.1149,-0.1543,-0.11888,1254.476068301,-792.09147,-0.15767,-0.10291
6951,7100,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)ccnn3,KUNNXRBRPJNDJN-UHFFFAOYSA-N,-4.447,226.07511,-35.40793,419.19204,5.28421,-1021.8414,-0.17174,-0.11274,-1021.87732,-0.17798,-0.1215,1513.862940429,-2441.12366,-0.22257,-0.17232
6952,7101,Fc1cc(F)cc(c12)cc3c(c2)cc(F)nn3,KVFFWRGYFRDYFU-UHFFFAOYSA-N,-4.132,352.57155,-39.41848,597.68324,6.74905,-3064.50646,-0.2501,-0.19302,-3064.5452,-0.25037,-0.1804,3992.33796438,-1512.83151,-0.21605,-0.16254
6953,7102,Nc1cc(N)c(N)c(c12)cc3c(c2N)ccnn3,KVQINYSGQLRDGQ-UHFFFAOYSA-N,-3.728,254.5393,-48.49715,459.83562,5.61777,-957.98931,-0.13427,-0.08319,-958.03973,-0.14695,-0.10177,1663.855674848,-1066.65176,-0.22091,-0.14837
6954,7103,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,KVTJKLVECVMVRT-UHFFFAOYSA-N,-1.222,342.80253,-35.19159,601.83461,6.78312,-3064.50224,-0.2361,-0.19097,-3064.53436,-0.24154,-0.1777,4084.680830992,-871.52842,-0.17571,-0.11206
6955,7104,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,KWWRTKHPIJOROT-UHFFFAOYSA-N,-2.937,267.78554,-25.73699,467.98156,5.68462,-1817.69223,-0.21769,-0.1669,-1817.71459,-0.23233,-0.16168,2262.402938495,-792.11658,-0.1514,-0.09229
6956,7105,Fc1c(F)ccc(c12)c(F)c3c(c2)c(F)c(F)nn3,KXDXNFOHHYENMF-UHFFFAOYSA-N,-4.405,223.14628,-31.27212,411.56381,5.22161,-1021.82657,-0.16354,-0.11459,-1021.85897,-0.16846,-0.12626,1550.008787841,-1136.06725,-0.21516,-0.16014
6957,7106,c1cc(O)c(O)c(c12)cc3c(c2)c(O)c(nn3)O,KXFVJRNKNUTTJL-UHFFFAOYSA-N,-3.075,311.87475,-65.31552,551.06769,6.36649,-1512.79763,-0.21486,-0.15959,-1512.85794,-0.23298,-0.16505,2712.439874233,-681.5032,-0.16996,-0.10266
6958,7107,c1cc(N)cc(c12)c(N)c3c(c2)c(N)c(nn3)N,KXVBTOOSHUCMMC-UHFFFAOYSA-N,-3.735,325.92267,-41.93001,599.0464,6.76024,-2441.07862,-0.23665,-0.17798,-2441.1205,-0.23645,-0.17088,3031.965149838,-3064.55866,-0.25472,-0.19382
6959,7108,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)cc(nn3)C(=O)O,KXZOKUBYZWCPST-UHFFFAOYSA-N,-2.868,214.00406,-15.34419,399.94184,5.12623,-868.32832,-0.20281,-0.13759,-868.33933,-0.21049,-0.14182,1123.966370862,-946.68152,-0.16634,-0.11006
6960,7109,c1c(N)ccc(c12)cc3c(c2)cc(nn3)N,KYZONFCPQBETDC-UHFFFAOYSA-N,-2.196,220.96313,-35.25368,411.08068,5.21764,-946.67822,-0.16728,-0.1169,-946.71376,-0.17618,-0.12566,1389.956558911,-2441.11523,-0.23312,-0.17956
6961,7110,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,KZQPVZFTLYEICW-UHFFFAOYSA-N,-0.828,340.00456,-77.09749,602.01838,6.78463,-1701.18729,-0.22061,-0.16542,-1701.25745,-0.23796,-0.16951,3179.341809547,-1165.78759,-0.21773,-0.14723
6962,7111,Oc1c(O)cc(O)c(c12)cc3c(c2O)cc(nn3)O,LAYQNPFULXABOE-UHFFFAOYSA-N,-2.848,212.76065,-34.92457,400.22917,5.12859,-796.35057,-0.1807,-0.12018,-796.38554,-0.18716,-0.13189,1103.968398859,-871.51785,-0.18197,-0.10907
6963,7112,c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,LBJWYNIYVDSYDB-UHFFFAOYSA-N,-1.07,216.5757,-30.62789,406.26524,5.17812,-681.48292,-0.17598,-0.10654,-681.51318,-0.18844,-0.12274,978.678591691,-792.0983,-0.14739,-0.10252
6964,7113,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)cnn3,LBSGNBGUVOTNBX-UHFFFAOYSA-N,-4.705,217.82602,-39.47669,407.8471,5.19111,-871.51129,-0.17874,-0.11429,-871.55127,-0.18547,-0.12807,1225.849783831,-1021.86062,-0.17116,-0.11198
6965,7114,c1c(O)cc(O)c(c12)cc3c(c2O)c(O)cnn3,LBTCGWKXMSAQSL-UHFFFAOYSA-N,-2.971,356.04325,-40.57559,639.29292,7.09053,-3064.50254,-0.24927,-0.19175,-3064.54147,-0.24573,-0.17435,3932.151323107,-3064.54256,-0.2507,-0.19152
6966,7115,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)ccnn3,LCUXSUWJUPPJIG-UHFFFAOYSA-N,-3.754,310.84378,-32.00256,530.53939,6.19802,-2441.07958,-0.23298,-0.1854,-2441.10986,-0.23909,-0.17948,3153.02708113,-958.00987,-0.13403,-0.08298
6967,7116,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,LDFIYBIHDFJXJN-UHFFFAOYSA-N,-3.008,226.09366,-40.09011,418.68202,5.28003,-1021.8356,-0.1637,-0.11312,-1021.87684,-0.17316,-0.12319,1521.244076414,-3064.53643,-0.23718,-0.18961
6968,7117,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,LDJLEMZXLMHPHZ-UHFFFAOYSA-N,-1.013,234.8467,-39.44324,435.08696,5.41466,-792.08713,-0.16022,-0.09722,-792.12616,-0.16938,-0.11744,1217.778823137,-1817.7135,-0.21878,-0.16632
6969,7118,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)c(nn3)N,LENNFAYWXPQKLL-UHFFFAOYSA-N,-4.152,242.34962,-45.16166,444.89604,5.49516,-847.39066,-0.1607,-0.09346,-847.43831,-0.17102,-0.11039,1352.925342554,-1021.84441,-0.16293,-0.11414
6970,7119,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,LEONBIMVKADAHL-UHFFFAOYSA-N,-0.987,284.18827,-32.37745,507.19347,6.00642,-1817.68978,-0.2351,-0.1637,-1817.72005,-0.22936,-0.15818,2132.034497981,-1512.82671,-0.21568,-0.15878
6971,7120,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)ccnn3,LERDAWJPZQGBFP-UHFFFAOYSA-N,-1.192,218.48185,-29.32871,411.3951,5.22022,-681.4865,-0.16541,-0.10557,-681.51488,-0.17442,-0.12343,972.054716043,-2441.10606,-0.23741,-0.1771
6972,7121,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)ccnn3,LERQMMGLEIPXQE-UHFFFAOYSA-N,-2.974,304.0917,-60.92056,583.18629,6.63008,-1512.79072,-0.21864,-0.16444,-1512.84531,-0.23586,-0.17014,2785.539907124,-868.3423,-0.20416,-0.13721
6973,7122,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,LETOYGFOLMCEQO-UHFFFAOYSA-N,-3.055,210.54731,-14.37228,397.76602,5.10837,-769.18871,-0.21097,-0.13816,-769.19967,-0.20931,-0.14299,982.572670086,-946.69629,-0.16693,-0.11621
6974,7123,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,LEXJFTDCEFMDRF-UHFFFAOYSA-N,-1.154,242.0399,-46.57646,444.45638,5.49155,-847.39226,-0.15707,-0.09255,-847.4405,-0.16801,-0.1102,1351.085125978,-1701.2205,-0.22169,-0.16454
6975,7124,Fc1c(F)ccc(c12)cc3c(c2F)ccnn3,LFESUGDUECEWBJ-UHFFFAOYSA-N,-3.619,228.88132,-40.47512,420.94098,5.29857,-792.08232,-0.15787,-0.09469,-792.12571,-0.16667,-0.11029,1247.337779404,-796.36518,-0.18025,-0.11981
6976,7125,Oc1ccc(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,LFQJZFDGEWFDLE-UHFFFAOYSA-N,-2.77,308.39078,-65.51601,575.25126,6.56496,-1512.79346,-0.21065,-0.16024,-1512.85355,-0.23319,-0.16606,2754.844682592,-681.49715,-0.1775,-0.10649
6977,7126,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,LFRFMEHAGICCKG-UHFFFAOYSA-N,-2.257,219.62089,-13.67586,408.0675,5.19292,-967.48177,-0.21472,-0.14442,-967.49083,-0.21096,-0.14666,1257.287493978,-871.52628,-0.1783,-0.11398
6978,7127,c1cc(O)cc(c12)cc3c(c2O)cc(nn3)O,LGMRUJOLZDDGCM-UHFFFAOYSA-N,-3.23,313.74204,-35.13421,586.36051,6.65613,-2441.10186,-0.21883,-0.17696,-2441.13462,-0.23089,-0.16861,3063.268705272,-3064.53808,-0.24969,-0.19019
6979,7128,c1c(N)c(N)cc(c12)cc3c(c2)ccnn3,LHQVHQHTRCWKRY-UHFFFAOYSA-N,-2.595,210.582,-15.671,396.89702,5.10124,-769.18691,-0.20191,-0.13337,-769.19819,-0.21334,-0.13804,979.596324128,-2441.1079,-0.23397,-0.1845
6980,7129,c1c(O)c(O)cc(c12)cc3c(c2O)cc(nn3)O,LHTWKKJJPRUISU-UHFFFAOYSA-N,-3.023,391.41138,-47.98515,712.72607,7.69318,-3687.89576,-0.25529,-0.20128,-3687.94369,-0.25052,-0.18509,5087.352512918,-1021.85441,-0.16323,-0.11238
6981,7130,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,LJMRTVWOWPXCDF-UHFFFAOYSA-N,-0.907,222.27715,-15.44769,413.57043,5.23808,-967.48423,-0.20876,-0.14043,-967.49544,-0.21631,-0.14203,1231.031887755,-792.1051,-0.15978,-0.09715
6982,7131,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,LKZUULLILLKWHY-UHFFFAOYSA-N,-1.008,215.79489,-27.75456,404.84196,5.16644,-681.48836,-0.17778,-0.10956,-681.51582,-0.18638,-0.12117,990.735637154,-847.41078,-0.1602,-0.09315
6983,7132,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,LLESYUZLEIQXFB-UHFFFAOYSA-N,-3.013,226.80751,-44.10955,419.66308,5.28808,-1021.82693,-0.168,-0.10572,-1021.87385,-0.17836,-0.12101,1511.555309311,-1817.71302,-0.23567,-0.16286
6984,7133,Nc1c(N)c(N)cc(c12)cc3c(c2)cc(nn3)N,LLSIGZJMHMANNQ-UHFFFAOYSA-N,-3.708,218.08041,-32.5931,408.12887,5.19342,-871.52401,-0.17623,-0.11408,-871.55595,-0.18395,-0.12425,1238.687886741,-681.50099,-0.16521,-0.10563
6985,7134,Nc1c(N)c(N)cc(c12)cc3c(c2)c(N)c(nn3)N,LMFXKBNSYJSWTL-UHFFFAOYSA-N,-4.02,315.75233,-65.56487,551.79978,6.37249,-1512.81293,-0.21212,-0.16108,-1512.87133,-0.2353,-0.16613,2663.292349452,-1512.81913,-0.21958,-0.16372
6986,7135,c1cccc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,LMGQUCSJOUOFDG-UHFFFAOYSA-N,-1.312,211.91015,-36.30145,397.47493,5.10598,-796.34377,-0.18221,-0.1133,-796.38045,-0.19112,-0.12723,1111.028397834,-769.2031,-0.2112,-0.13771
6987,7136,c1cc(N)cc(c12)cc3c(c2)cc(nn3)N,LMGZYQDMIYZCTG-UHFFFAOYSA-N,-2.344,225.09569,-14.12196,415.41058,5.25318,-1066.62844,-0.21422,-0.14499,-1066.63769,-0.21442,-0.14568,1388.229966623,-847.41232,-0.15674,-0.09233
6988,7137,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,LMUQRLUMQMELNN-UHFFFAOYSA-N,-2.833,223.68796,-41.93766,412.65045,5.23053,-1021.83121,-0.16635,-0.10871,-1021.87441,-0.17213,-0.12106,1539.318266942,-792.09968,-0.15766,-0.09441
6989,7138,c1ccc(F)c(c12)cc3c(c2)cc(F)nn3,LMWDWROOTHDKOV-UHFFFAOYSA-N,-3.697,292.45331,-55.70907,520.79453,6.11804,-1324.42809,-0.21186,-0.15846,-1324.47781,-0.23342,-0.16216,2202.81856329,-1512.82407,-0.21144,-0.15926
6990,7139,c1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)c(nn3)N,LNCBSEGKULOYJR-UHFFFAOYSA-N,-3.988,216.26394,-14.65338,405.3194,5.17036,-868.34069,-0.20604,-0.13763,-868.3508,-0.21518,-0.14075,1101.333725004,-967.49738,-0.21414,-0.14386
6991,7140,c1cc(N)c(N)c(c12)cc3c(c2N)c(N)cnn3,LOJIJQKKEYLWMZ-UHFFFAOYSA-N,-3.733,306.09673,-63.43576,561.466,6.45182,-1512.79376,-0.21362,-0.16238,-1512.85096,-0.23619,-0.16786,2764.018350439,-2441.13017,-0.21966,-0.17576
6992,7141,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,LPAYDDOYAMAHAQ-UHFFFAOYSA-N,-2.955,343.88248,-37.49697,583.43738,6.63214,-3064.47467,-0.25021,-0.19854,-3064.51241,-0.24393,-0.18946,4201.722712485,-769.19987,-0.20339,-0.13302
6993,7142,Fc1cccc(c12)cc3c(c2F)c(F)c(F)nn3,LPBSFSWRWGSSIA-UHFFFAOYSA-N,-4.148,222.30541,-49.05118,414.02225,5.24178,-946.65845,-0.16659,-0.10965,-946.70866,-0.17323,-0.12843,1377.388143789,-3687.93671,-0.25553,-0.19963
6994,7143,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,LPCTVVQBAPRHCH-UHFFFAOYSA-N,-1.169,240.80909,-35.55909,439.35956,5.44972,-947.64072,-0.19674,-0.13901,-947.6742,-0.22074,-0.14645,1478.683635389,-967.49971,-0.20992,-0.13986
6995,7144,c1cc(F)cc(c12)cc3c(c2)c(F)cnn3,LPOVVSGFTLRLDX-UHFFFAOYSA-N,-3.712,333.64484,-74.1727,609.66157,6.84735,-1701.18392,-0.22694,-0.17413,-1701.25083,-0.24037,-0.17461,3201.203885863,-681.50411,-0.17736,-0.1093
6996,7145,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,LQIMEJLWPVAUSI-UHFFFAOYSA-N,-0.709,208.95165,-14.91546,392.77035,5.06737,-769.1814,-0.20229,-0.13247,-769.19233,-0.2113,-0.13923,1002.66431166,-1021.84653,-0.16753,-0.10515
6997,7146,c1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)cnn3,LQUMXIYPKVPQRZ-UHFFFAOYSA-N,-4.311,269.91048,-41.90577,488.17817,5.85037,-1136.05221,-0.20664,-0.15782,-1136.08783,-0.2291,-0.16389,1765.869163601,-871.54016,-0.17576,-0.11351
6998,7147,c1cccc(c12)cc3c(c2)c(N)c(nn3)N,LRNKRTFSGFEJNI-UHFFFAOYSA-N,-3.108,224.28104,-37.35513,414.3007,5.24407,-1021.82654,-0.17174,-0.11292,-1021.86509,-0.17546,-0.12165,1531.491580433,-1512.84157,-0.21327,-0.1604
6999,7148,c1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)c(nn3)O,LRNNFDLASQWCNX-UHFFFAOYSA-N,-3.014,232.37692,-33.1395,429.49641,5.36878,-792.09148,-0.14759,-0.09772,-792.12295,-0.15737,-0.11533,1239.92888524,-796.35858,-0.18365,-0.11303
7000,7149,c1cc(O)cc(c12)c(O)c3c(c2)c(O)c(nn3)O,LRWIWHFCMVJTNM-UHFFFAOYSA-N,-2.98,221.65588,-14.1278,412.53387,5.22957,-967.48443,-0.20944,-0.14324,-967.49369,-0.21519,-0.14453,1234.351197766,-1066.64555,-0.21536,-0.14428
7001,7150,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,LRYJLNDAVFOLTQ-UHFFFAOYSA-N,-3.023,329.94317,-44.57487,591.3101,6.69675,-2441.08933,-0.23428,-0.17556,-2441.13425,-0.23759,-0.16572,2949.871850725,-1021.8504,-0.1656,-0.10814
7002,7151,c1c(O)c(O)cc(c12)cc3c(c2O)ccnn3,LRZYQNDAIOCNRX-UHFFFAOYSA-N,-3.218,207.69973,-24.20307,392.98625,5.06915,-626.18129,-0.18109,-0.11288,-626.20439,-0.18938,-0.12678,868.096773586,-1324.45133,-0.21287,-0.15782
7003,7152,Fc1c(F)cc(F)c(c12)cc3c(c2F)c(F)cnn3,LSNVARPCELWQDN-UHFFFAOYSA-N,-4.443,349.767,-41.68413,585.00062,6.64497,-3064.48937,-0.23363,-0.19141,-3064.53062,-0.23945,-0.18226,4125.760942017,-868.35454,-0.20718,-0.13708
7004,7153,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)c(nn3)O,LSPZQKDLAHPHKE-UHFFFAOYSA-N,-2.954,220.90546,-14.04408,410.85794,5.21582,-967.48119,-0.21564,-0.1445,-967.49146,-0.21134,-0.14694,1249.601470656,-1512.82154,-0.21486,-0.16173
7005,7154,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,LTARLRRDEZKWQJ-UHFFFAOYSA-N,-3.057,222.08468,-12.96544,414.35557,5.24452,-967.49771,-0.21861,-0.14661,-967.50617,-0.21377,-0.14808,1228.09416675,-3064.50991,-0.25043,-0.19734
7006,7155,c1c(F)cc(F)c(c12)cc3c(c2)c(F)cnn3,LTBLAAZTASGUAW-UHFFFAOYSA-N,-3.799,384.21495,-37.06949,606.42261,6.82077,-3687.88422,-0.23699,-0.21125,-3687.91843,-0.23995,-0.20193,5444.436700443,-946.6772,-0.16613,-0.10927
7007,7156,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,LTIWZUNAYIQDBT-UHFFFAOYSA-N,-2.978,216.3828,-15.25072,405.38424,5.17089,-868.32724,-0.20039,-0.13713,-868.3388,-0.21423,-0.14013,1105.109195758,-947.65855,-0.19784,-0.13858
7008,7157,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,LUIFPQVGKKURMJ-UHFFFAOYSA-N,-1.127,233.75408,-41.91354,432.50683,5.39348,-792.08687,-0.15382,-0.09602,-792.13103,-0.16574,-0.11643,1221.67437268,-1701.21695,-0.2277,-0.17295
7009,7158,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)cc(nn3)O,LUNSIYNJVPQKJA-UHFFFAOYSA-N,-2.904,206.86373,-31.85171,390.02499,5.04484,-721.18458,-0.18428,-0.11904,-721.2164,-0.19353,-0.13098,992.591379769,-769.19381,-0.20329,-0.13202
7010,7159,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,LUPGPEYDTOZBTE-UHFFFAOYSA-N,-2.883,405.00801,-38.60822,642.13923,7.11389,-4311.27499,-0.25509,-0.22399,-4311.31106,-0.25174,-0.21079,6730.957738361,-1136.0722,-0.20785,-0.15729
7011,7160,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,LVNSJEOANNMNEU-UHFFFAOYSA-N,-2.23,209.2335,-28.52706,396.49791,5.09797,-721.19805,-0.18835,-0.12265,-721.22486,-0.19403,-0.1332,973.199466412,-1021.8469,-0.17103,-0.11215
7012,7161,c1cccc(c12)c(F)c3c(c2)c(F)cnn3,LXGWTKDBADZIOY-UHFFFAOYSA-N,-3.638,224.00955,-34.47887,416.23568,5.25995,-736.77869,-0.17375,-0.10596,-736.8129,-0.17772,-0.12243,1106.206176189,-792.10955,-0.14744,-0.09752
7013,7162,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,LXOZMWKYSNZAPB-UHFFFAOYSA-N,-3.006,349.91532,-42.07364,614.10864,6.88385,-3064.51223,-0.26805,-0.20185,-3064.5536,-0.25713,-0.1841,4086.284356242,-967.50092,-0.21086,-0.14256
7014,7163,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)cnn3,LZIUDGCBPPYIRT-UHFFFAOYSA-N,-3.051,231.76196,-13.56532,426.68302,5.34569,-1165.7819,-0.22061,-0.15331,-1165.79065,-0.21421,-0.15196,1524.225271125,-2441.11896,-0.235,-0.17456
7015,7164,c1cc(N)c(N)c(c12)c(N)c3c(c2)cc(nn3)N,MAECOSJUCKGXEO-UHFFFAOYSA-N,-3.734,313.0302,-65.11147,559.47602,6.43549,-1512.80106,-0.21858,-0.16172,-1512.85984,-0.23417,-0.16768,2716.938619833,-626.19299,-0.18252,-0.1128
7016,7165,Fc1cc(F)c(F)c(c12)cc3c(c2)c(F)cnn3,MAOFKYDPIJETFW-UHFFFAOYSA-N,-4.198,238.19789,-35.00662,434.0574,5.40621,-947.64649,-0.19967,-0.14086,-947.67753,-0.22356,-0.14827,1476.797520775,-3064.52418,-0.23476,-0.19033
7017,7166,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,MBQAGLBABHUKNX-UHFFFAOYSA-N,-1.134,217.76224,-35.80834,403.71939,5.15723,-946.67354,-0.17777,-0.11308,-946.71007,-0.17956,-0.121,1400.514096216,-967.49776,-0.21506,-0.1438
7018,7167,c1c(N)ccc(c12)cc3c(c2)ccnn3,MCZUZTGBFXXXAZ-UHFFFAOYSA-N,-2.996,216.00356,-38.95803,402.8697,5.15026,-871.49906,-0.17152,-0.1089,-871.54039,-0.17658,-0.12773,1257.91963445,-967.51269,-0.21785,-0.14598
7019,7168,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,MECJNOATCHPPLH-UHFFFAOYSA-N,-0.902,225.77085,-35.78129,421.11053,5.29996,-736.78986,-0.16712,-0.09908,-736.82724,-0.17722,-0.11446,1097.501530456,-3687.92576,-0.23769,-0.20966
7020,7169,c1ccc(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,MEMRSUIKIYBFDB-UHFFFAOYSA-N,-4.177,219.67062,-32.00335,407.15567,5.18543,-736.77897,-0.1666,-0.09774,-736.81316,-0.17357,-0.11084,1134.291497547,-868.34149,-0.20181,-0.13672
7021,7170,c1c(F)cc(F)c(c12)cc3c(c2F)cc(F)nn3,MESVPESOHRWKBM-UHFFFAOYSA-N,-4.303,239.59036,-44.67726,438.92122,5.44613,-847.39048,-0.14879,-0.08756,-847.43896,-0.16017,-0.10607,1370.056592069,-792.10555,-0.15342,-0.09602
7022,7171,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,MFQWHNLDNOFMCM-UHFFFAOYSA-N,-0.865,219.14097,-38.93608,410.67114,5.21428,-871.51573,-0.18225,-0.11024,-871.55518,-0.19113,-0.12314,1218.538102284,-721.19798,-0.18582,-0.11876
7023,7172,c1c(F)c(F)c(F)c(c12)cc3c(c2)ccnn3,MGBHCCQNUROGSJ-UHFFFAOYSA-N,-4.025,311.9344,-63.59636,546.38529,6.32806,-1512.80997,-0.21367,-0.16294,-1512.86642,-0.23618,-0.1683,2694.800888138,-4311.32141,-0.25588,-0.22233
7024,7173,c1c(N)c(N)cc(c12)cc3c(c2N)cc(nn3)N,MGFFVRWOUWHYAJ-UHFFFAOYSA-N,-3.671,215.05113,-41.43468,401.10392,5.13577,-871.50838,-0.17899,-0.11374,-871.55108,-0.18681,-0.12467,1255.092659358,-721.21178,-0.18806,-0.12231
7025,7174,c1cc(O)cc(c12)cc3c(c2O)ccnn3,MGMKCLLMFFATKR-UHFFFAOYSA-N,-3.262,213.97683,-16.06691,399.62141,5.1236,-868.32776,-0.20174,-0.1379,-868.34054,-0.20868,-0.14283,1129.964831466,-736.7958,-0.17336,-0.1058
7026,7175,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,MHHMDIRMCUCMAT-UHFFFAOYSA-N,-0.966,238.34412,-41.91905,436.52055,5.42642,-847.38807,-0.14322,-0.08993,-847.4321,-0.15263,-0.10644,1384.783601322,-3064.54591,-0.26801,-0.20043
7027,7176,c1cc(O)cc(c12)cc3c(c2)cc(nn3)O,MHOLOQHTFJSRMF-UHFFFAOYSA-N,-2.838,322.31516,-36.00772,564.46731,6.47645,-2441.0933,-0.23927,-0.1828,-2441.12992,-0.24007,-0.16958,3049.427978219,-1165.7996,-0.21975,-0.15246
7028,7177,Nc1c(N)c(N)cc(c12)cc3c(c2)ccnn3,MITOLZNLEUYTJL-UHFFFAOYSA-N,-3.487,203.01414,-15.71402,384.07316,4.996,-670.02691,-0.19432,-0.12882,-670.03959,-0.20764,-0.13755,888.105646277,-1512.83037,-0.21945,-0.16079
7029,7178,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,MKCNABBLMMCGSF-UHFFFAOYSA-N,-0.628,227.55482,-13.96497,422.15759,5.30855,-1066.63301,-0.22067,-0.14998,-1066.64227,-0.21398,-0.14912,1364.419794654,-947.66263,-0.20082,-0.14052
7030,7179,Fc1cc(F)cc(c12)c(F)c3c(c2F)c(F)c(F)nn3,MKQLAYLOJAPRSZ-UHFFFAOYSA-N,-4.806,236.54861,-23.73909,432.94647,5.39709,-1194.29351,-0.22729,-0.15987,-1194.31607,-0.22133,-0.15373,1430.815031076,-946.69154,-0.17709,-0.11248
7031,7180,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,MLALGGYIKINUDA-UHFFFAOYSA-N,-3.058,287.13558,-37.21305,514.19494,6.06388,-1817.69802,-0.22143,-0.16163,-1817.73303,-0.22897,-0.15949,2060.376271004,-871.51414,-0.17113,-0.10874
7032,7181,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)ccnn3,MLCXSOSUXYSVHD-UHFFFAOYSA-N,-2.941,215.92355,-14.72767,404.19904,5.16117,-868.33307,-0.20546,-0.13803,-868.34356,-0.21418,-0.14114,1105.415270857,-736.80858,-0.16667,-0.09886
7033,7182,c1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)cnn3,MLDHAHDWPVHDKC-UHFFFAOYSA-N,-2.762,237.47898,-34.33206,433.93735,5.40522,-847.38251,-0.13556,-0.097,-847.41766,-0.14581,-0.11481,1391.227754875,-736.79504,-0.1664,-0.09767
7034,7183,Oc1c(O)cc(O)c(c12)cc3c(c2O)ccnn3,MMACOPHGNSXCEO-UHFFFAOYSA-N,-2.916,245.6719,-41.2059,446.0435,5.50458,-902.6899,-0.1372,-0.0851,-902.73243,-0.14842,-0.1023,1528.603916329,-847.40937,-0.14843,-0.08736
7035,7184,c1c(N)ccc(c12)cc3c(c2)c(N)c(nn3)N,MNBBBVUYFKMFKB-UHFFFAOYSA-N,-3.47,237.81741,-12.8395,435.54503,5.41842,-1264.92545,-0.22473,-0.15542,-1264.93347,-0.21673,-0.15249,1663.979973563,-871.53154,-0.18185,-0.10985
7036,7185,Nc1cccc(c12)cc3c(c2N)c(N)cnn3,MNIZWVYHCPGQQT-UHFFFAOYSA-N,-3.672,281.28261,-51.46505,497.38502,5.92592,-1324.39975,-0.21823,-0.1615,-1324.44522,-0.23219,-0.16765,2333.234448051,-1512.83795,-0.21487,-0.16207
7037,7186,c1c(N)cc(N)c(c12)cc3c(c2N)c(N)c(nn3)N,MNNYNICIHYTRAH-UHFFFAOYSA-N,-4.023,370.32419,-37.39355,595.70484,6.73281,-3687.87489,-0.23277,-0.20282,-3687.90884,-0.24006,-0.1937,5471.603618349,-871.52394,-0.17869,-0.11331
7038,7187,c1c(O)c(O)cc(c12)cc3c(c2)c(O)c(nn3)O,MNOXZLFAVVQAKN-UHFFFAOYSA-N,-2.98,233.10087,-13.18446,429.23649,5.36664,-1165.78322,-0.22296,-0.15201,-1165.7916,-0.21616,-0.15019,1509.414913933,-868.34299,-0.20291,-0.13739
7039,7188,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,MOAAHPFNZPBQDZ-UHFFFAOYSA-N,-2.998,353.00298,-84.76662,646.09547,7.14636,-1889.54641,-0.22124,-0.16576,-1889.62315,-0.23978,-0.17122,3806.694337769,-847.40602,-0.14303,-0.08968
7040,7189,Oc1cc(O)cc(c12)cc3c(c2O)c(O)cnn3,MOCPWZJCNYRWOH-UHFFFAOYSA-N,-2.98,365.23001,-35.17877,596.45235,6.73895,-3687.88687,-0.2504,-0.20583,-3687.91987,-0.24972,-0.19272,5403.3989057,-2441.12146,-0.23976,-0.18191
7041,7190,Fc1ccc(F)c(c12)c(F)c3c(c2)ccnn3,MOILRNCSHIIZHR-UHFFFAOYSA-N,-3.843,291.8225,-57.08227,520.56331,6.11614,-1324.42983,-0.21173,-0.15844,-1324.48054,-0.23354,-0.16145,2214.821818058,-670.03846,-0.19532,-0.12855
7042,7191,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)cnn3,MOKHGUMLTVSYPK-UHFFFAOYSA-N,-4.157,228.55403,-32.57683,419.72264,5.28857,-792.08062,-0.15195,-0.10334,-792.11244,-0.15929,-0.11782,1260.149064268,-1066.64957,-0.21998,-0.14928
7043,7192,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,MOLLFTUJZMJLAT-UHFFFAOYSA-N,-0.997,210.57261,-15.59269,396.85923,5.10093,-769.18816,-0.20225,-0.13271,-769.19931,-0.21367,-0.1374,979.96753179,-1194.30829,-0.22683,-0.15921
7044,7193,c1cccc(c12)c(F)c3c(c2)ccnn3,MQFXUIDAXZEMFZ-UHFFFAOYSA-N,-3.49,220.02443,-13.76936,408.23416,5.19428,-967.48246,-0.21027,-0.14147,-967.49158,-0.21497,-0.14383,1245.997284084,-1817.71999,-0.22287,-0.16106
7045,7194,Fc1c(F)c(F)cc(c12)cc3c(c2F)cc(F)nn3,MQYWNNKUQUWOEH-UHFFFAOYSA-N,-4.596,294.50809,-59.17646,526.31344,6.16333,-1324.42884,-0.21029,-0.15577,-1324.48168,-0.23138,-0.15764,2182.638992165,-868.34816,-0.20687,-0.13754
7046,7195,c1cccc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,MRSPHUFTVYOJCE-UHFFFAOYSA-N,-2.311,354.16514,-42.71879,599.57262,6.76456,-3064.5038,-0.24457,-0.19442,-3064.54503,-0.24716,-0.18358,4047.413689386,-847.40082,-0.13534,-0.09681
7047,7196,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,MRVYBINLZGMCOP-UHFFFAOYSA-N,-1.943,227.0913,-42.91263,416.85903,5.26507,-1096.99024,-0.16445,-0.11107,-1097.03498,-0.16768,-0.12149,1689.604469522,-902.70905,-0.1369,-0.08495
7048,7197,c1cc(F)c(F)c(c12)cc3c(c2)c(F)cnn3,MSJKNXTTXSGBEB-UHFFFAOYSA-N,-3.835,271.93822,-47.24577,492.63498,5.88694,-1136.04606,-0.2094,-0.15444,-1136.08727,-0.22849,-0.1579,1770.908429066,-1264.94198,-0.22397,-0.15473
7049,7198,Nc1ccc(N)c(c12)c(N)c3c(c2N)cc(nn3)N,MSRLUYQRDRSXKM-UHFFFAOYSA-N,-4.166,218.26431,-14.26214,403.88153,5.15856,-967.47665,-0.21032,-0.14025,-967.48699,-0.21145,-0.14446,1269.556529415,-1324.4238,-0.21912,-0.16069
7050,7199,Nc1c(N)ccc(c12)c(N)c3c(c2N)c(N)c(nn3)N,MSTPWSXGYWZHJV-UHFFFAOYSA-N,-4.256,223.84161,-41.14586,416.9217,5.26558,-946.66901,-0.17564,-0.10764,-946.71243,-0.18408,-0.12296,1356.490701384,-3687.91457,-0.23368,-0.20133
7051,7200,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,MTDZBAZIDIAYTN-UHFFFAOYSA-N,-4.741,271.41717,-46.74869,492.68482,5.88735,-1136.0412,-0.20597,-0.15062,-1136.08184,-0.22785,-0.15427,1788.07769454,-1165.80052,-0.22216,-0.15129
7052,7201,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,MTEJTDLDWGKKAR-UHFFFAOYSA-N,-2.795,359.24784,-45.97526,642.52546,7.11706,-3064.5037,-0.23541,-0.1898,-3064.54892,-0.23571,-0.17741,3971.91033172,-1889.5799,-0.22244,-0.16514
7053,7202,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,MTGZINSVBYGDFY-UHFFFAOYSA-N,-0.761,290.64124,-57.18235,516.23795,6.08065,-1324.41744,-0.2102,-0.15505,-1324.47023,-0.22931,-0.15864,2244.021122509,-3687.92613,-0.25145,-0.20454
7054,7203,c1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)c(F)nn3,MTUDDGKHXCBSDA-UHFFFAOYSA-N,-4.893,246.06058,-38.70214,447.2261,5.51428,-902.69376,-0.14379,-0.08804,-902.73343,-0.15368,-0.10411,1525.240957487,-1324.45379,-0.21256,-0.15767
7055,7204,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,MTVRJWUFAVVBKA-UHFFFAOYSA-N,-2.34,230.00324,-13.94163,421.93008,5.30668,-1165.77495,-0.21735,-0.15249,-1165.78458,-0.2113,-0.15224,1541.603378985,-792.09687,-0.15173,-0.10314
7056,7205,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,MULUIMBMUVCZTA-UHFFFAOYSA-N,-0.786,222.1694,-41.67282,413.3368,5.23616,-946.67223,-0.1737,-0.10835,-946.71485,-0.18291,-0.1214,1368.036428344,-769.20012,-0.20356,-0.13237
7057,7206,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,MUSMDRHYPRGKIN-UHFFFAOYSA-N,-3.015,288.75978,-53.73327,519.04806,6.10371,-1324.42006,-0.21545,-0.15827,-1324.46803,-0.23142,-0.16519,2261.677474923,-967.49818,-0.21145,-0.14089
7058,7207,Nc1c(N)ccc(c12)c(N)c3c(c2N)ccnn3,MVADELXJZLZYSL-UHFFFAOYSA-N,-3.773,349.05864,-35.34945,618.72352,6.92172,-3064.5071,-0.26541,-0.2049,-3064.54093,-0.24836,-0.18623,4072.10103834,-1324.4526,-0.21127,-0.15511
7059,7208,c1c(F)ccc(c12)cc3c(c2)c(F)cnn3,MVLGODOYBKYROB-UHFFFAOYSA-N,-3.748,250.04482,-48.88217,455.66732,5.58356,-902.68839,-0.1574,-0.09333,-902.73864,-0.16686,-0.10995,1494.60027771,-3064.53768,-0.24567,-0.19331
7060,7209,c1cc(F)c(F)c(c12)cc3c(c2F)c(F)cnn3,MVLJZOWYYAMIFA-UHFFFAOYSA-N,-4.194,222.81581,-14.05915,416.14854,5.25923,-967.48965,-0.21846,-0.14687,-967.49957,-0.21296,-0.14731,1222.501679712,-1097.01004,-0.16372,-0.11043
7061,7210,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)cc(nn3)C(=O)O,MWTXYELHLLWIFR-UHFFFAOYSA-N,-3.081,239.74144,-27.09478,439.13425,5.44787,-1194.2902,-0.20095,-0.14143,-1194.31468,-0.22157,-0.14381,1389.795622799,-1136.06745,-0.21036,-0.15375
7062,7211,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,MXNZEEVDOPBSKQ-UHFFFAOYSA-N,-0.855,216.85234,-34.94331,405.22367,5.16958,-871.49676,-0.17781,-0.11714,-871.53401,-0.18062,-0.12993,1243.986954279,-967.49292,-0.2113,-0.13956
7063,7212,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,MXSCRWUZSSMDHE-UHFFFAOYSA-N,-2.884,247.07549,-46.15282,449.95901,5.53671,-902.68484,-0.1469,-0.08887,-902.733,-0.15841,-0.10584,1515.024423361,-946.68802,-0.17511,-0.10712
7064,7213,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,MYHJEAOGXJNHHH-UHFFFAOYSA-N,-2.878,214.27737,-37.12541,403.98083,5.15938,-796.35265,-0.18162,-0.11929,-796.38953,-0.18825,-0.1324,1095.292404345,-1136.06303,-0.20683,-0.15
7065,7214,c1ccc(F)c(c12)c(F)c3c(c2F)c(F)cnn3,MZCAHBBJLLJIQO-UHFFFAOYSA-N,-4.08,247.5963,-36.36463,455.14245,5.57925,-947.65395,-0.20317,-0.14284,-947.6865,-0.22056,-0.14845,1423.007032674,-3064.53987,-0.23661,-0.18856
7066,7215,c1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)c(nn3)O,MZWDAYRJWFRRAM-UHFFFAOYSA-N,-2.928,242.62161,-42.98219,445.7625,5.50227,-847.38469,-0.15671,-0.09727,-847.42617,-0.16556,-0.11695,1354.984465468,-1324.44208,-0.21084,-0.15426
7067,7216,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,MZYVUELGBSEHNU-UHFFFAOYSA-N,-2.927,228.17393,-33.22442,419.28584,5.28498,-792.0808,-0.14909,-0.10376,-792.11346,-0.1567,-0.11875,1261.198094838,-902.71278,-0.14352,-0.08784
7068,7217,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,NAHRLAPKHTWXIW-UHFFFAOYSA-N,-0.975,288.86,-34.74856,518.17957,6.09658,-1817.69936,-0.232,-0.16062,-1817.73247,-0.22975,-0.15377,2065.75170314,-1165.79261,-0.21659,-0.15167
7069,7218,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,NBVXXFLUMZRUEM-UHFFFAOYSA-N,-3.054,283.36449,-35.33894,506.91685,6.00415,-1817.70249,-0.24446,-0.17437,-1817.7374,-0.23331,-0.16179,2109.78212032,-946.6906,-0.1732,-0.10782
7070,7219,c1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,NBWINTZIDZQQEZ-UHFFFAOYSA-N,-4.238,389.5374,-42.04285,648.8652,7.16909,-3687.88765,-0.25215,-0.21412,-3687.92786,-0.24959,-0.20038,5272.372710083,-1324.44432,-0.2163,-0.15745
7071,7220,Fc1ccc(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,NCQUCUMNUUSBOM-UHFFFAOYSA-N,-4.71,254.85762,-45.53104,459.95295,5.61873,-957.99422,-0.14209,-0.08309,-958.04164,-0.15342,-0.10061,1661.343021865,-3064.54187,-0.26411,-0.20318
7072,7221,c1c(O)c(O)cc(c12)cc3c(c2O)c(O)c(nn3)O,NDTBEBJCHPOMKU-UHFFFAOYSA-N,-2.988,332.89516,-73.79984,650.51456,7.18263,-1701.17931,-0.22327,-0.16822,-1701.24601,-0.23943,-0.17327,3252.321004969,-902.70973,-0.15681,-0.0928
7073,7222,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,NDTQOGLLQKDIEQ-UHFFFAOYSA-N,-3.156,306.06038,-64.10524,568.76294,6.51171,-1512.78866,-0.21358,-0.159,-1512.84749,-0.23388,-0.16695,2783.198368475,-967.50594,-0.21792,-0.14626
7074,7223,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,NDUWTCQXZZMPMK-UHFFFAOYSA-N,-1.011,229.3446,-34.14139,422.843,5.31417,-792.08555,-0.15758,-0.09537,-792.12179,-0.16672,-0.10969,1256.722218896,-1194.30501,-0.20196,-0.14103
7075,7224,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)c(nn3)N,NEFWABPUOBGCTB-UHFFFAOYSA-N,-4.066,247.01001,-33.75601,453.34922,5.56453,-947.66279,-0.20632,-0.15135,-947.69031,-0.22043,-0.15786,1381.699459348,-871.51259,-0.17728,-0.11669
7076,7225,Fc1c(F)cc(F)c(c12)cc3c(c2)cc(F)nn3,NFGJJHMAPDFFHO-UHFFFAOYSA-N,-4.231,343.59069,-40.56195,571.20847,6.53178,-3064.48128,-0.22859,-0.19315,-3064.52075,-0.23465,-0.1847,4212.993727645,-902.70497,-0.14662,-0.08856
7077,7226,O=S(=O)(O)c1cccc(c12)cc3c(c2)ccnn3,NGKCIVKRORGXAU-UHFFFAOYSA-N,-3.064,214.63073,-14.17463,401.11193,5.13583,-868.33282,-0.20243,-0.13874,-868.34274,-0.21233,-0.14301,1117.01376162,-796.36724,-0.18135,-0.11899
7078,7227,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)ccnn3,NGUOCDNWHDMRGI-UHFFFAOYSA-N,-2.991,326.19206,-42.38343,576.80931,6.57774,-2441.09694,-0.24116,-0.17595,-2441.13901,-0.24312,-0.16696,2958.849073633,-947.67112,-0.20417,-0.14236
7079,7228,Nc1cc(N)c(N)c(c12)cc3c(c2N)c(N)c(nn3)N,NGZMOOWPKHWFQN-UHFFFAOYSA-N,-4.031,206.65923,-22.59871,389.52644,5.04075,-721.19843,-0.18436,-0.12029,-721.21921,-0.18999,-0.13068,1007.499817912,-847.40408,-0.15623,-0.097
7080,7229,Oc1cc(O)cc(c12)cc3c(c2)cc(nn3)O,NHOIITJBSUMAHR-UHFFFAOYSA-N,-3.233,209.31093,-25.44265,392.2666,5.06324,-796.35844,-0.18695,-0.12132,-796.3828,-0.18915,-0.12621,1135.182186075,-792.09706,-0.14887,-0.10356
7081,7230,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)ccnn3,NICVIFNTWBYBEH-UHFFFAOYSA-N,-3.077,307.04323,-31.76618,570.73051,6.52786,-2441.09457,-0.22072,-0.17667,-2441.12465,-0.23023,-0.16688,3108.690453847,-1817.72235,-0.23258,-0.15982
7082,7231,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)cc(nn3)N,NJPZYRMRVJPFJQ-UHFFFAOYSA-N,-4.041,216.26764,-35.32699,405.23409,5.16966,-681.48445,-0.17048,-0.1013,-681.52132,-0.1847,-0.1146,981.764527578,-1817.72458,-0.24379,-0.17359
7083,7232,c1cc(N)c(N)c(c12)c(N)c3c(c2N)ccnn3,NJUAQGJHTDOWCB-UHFFFAOYSA-N,-3.762,240.07321,-43.36036,440.2461,5.457,-847.39948,-0.14807,-0.08725,-847.44358,-0.15914,-0.10416,1371.251108319,-3687.92775,-0.2531,-0.21273
7084,7233,O=S(=O)(O)c1cccc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,NJXFSQYDMBJEKG-UHFFFAOYSA-N,-1.908,243.90922,-34.80624,447.30717,5.51495,-947.65142,-0.19934,-0.14232,-947.68112,-0.22222,-0.1484,1439.448498014,-958.01479,-0.14169,-0.08289
7085,7234,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,NOKMBGBLMLZOSW-UHFFFAOYSA-N,-1.841,385.6577,-39.12488,645.11508,7.13831,-3687.89813,-0.25908,-0.21032,-3687.93642,-0.25362,-0.19354,5223.043338244,-1701.21132,-0.22416,-0.16723
7086,7235,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,NOYXJGUMFOCOOE-UHFFFAOYSA-N,-0.824,219.12952,-39.54505,406.39582,5.1792,-946.66919,-0.16919,-0.11434,-946.71082,-0.17748,-0.12301,1400.031512686,-1512.81766,-0.2144,-0.15819
7087,7236,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,NPDXGYGNNUJGMD-UHFFFAOYSA-N,-4.192,420.41185,-42.3923,663.21836,7.28688,-4311.28362,-0.26349,-0.21964,-4311.3254,-0.26007,-0.20657,6580.411859646,-792.10366,-0.15728,-0.09519
7088,7237,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,NQHFHKYRFRLNRD-UHFFFAOYSA-N,-2.246,224.40902,-42.91684,416.94437,5.26577,-736.78425,-0.16077,-0.09292,-736.82821,-0.16983,-0.1094,1103.737797328,-947.67926,-0.20742,-0.15077
7089,7238,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,NQUSZDQFZWYXCJ-UHFFFAOYSA-N,-2.934,315.82479,-66.67079,557.30903,6.41771,-1512.80679,-0.21415,-0.16006,-1512.86802,-0.23496,-0.16418,2644.921192264,-3064.51633,-0.22921,-0.19198
7090,7239,Nc1cccc(c12)cc3c(c2N)c(N)c(nn3)N,NRLDQBCZWSNMKX-UHFFFAOYSA-N,-3.704,239.79595,-38.16888,439.18365,5.44828,-847.39628,-0.14847,-0.08739,-847.43618,-0.16092,-0.10316,1379.960092566,-868.34689,-0.20371,-0.13824
7091,7240,c1cc(C(=O)O)cc(c12)cc3c(c2)c(cnn3)C(=O)O,NRPBCOZWVZNSIR-UHFFFAOYSA-N,-3.128,273.6795,-32.63995,505.54096,5.99286,-1817.69198,-0.24172,-0.17721,-1817.72289,-0.23395,-0.16837,2203.285541268,-2441.12489,-0.24183,-0.175
7092,7241,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,NSIAUMSSIHLNIH-UHFFFAOYSA-N,-0.929,238.89014,-33.55969,434.88911,5.41303,-947.64632,-0.20432,-0.14362,-947.67534,-0.21935,-0.15378,1475.012074119,-721.21233,-0.18399,-0.11989
7093,7242,c1cc(F)c(F)c(c12)cc3c(c2F)ccnn3,NTOODPPRUYQIGC-UHFFFAOYSA-N,-3.607,229.7702,-14.8455,421.40873,5.3024,-1165.76877,-0.21692,-0.14885,-1165.77923,-0.2135,-0.14888,1542.022578529,-796.37479,-0.18645,-0.12064
7094,7243,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,NUCZLQATJXCPAT-UHFFFAOYSA-N,-1.1,326.61442,-70.86001,600.0564,6.76853,-1701.16779,-0.22661,-0.17359,-1701.23156,-0.23977,-0.17487,3286.305114331,-2441.12289,-0.22175,-0.17545
7095,7244,Oc1cccc(c12)c(O)c3c(c2)ccnn3,NUFDGEYPANSTBM-UHFFFAOYSA-N,-3.217,214.71021,-14.63903,401.12324,5.13593,-868.33711,-0.2068,-0.13695,-868.34714,-0.21367,-0.14085,1114.411400687,-681.49833,-0.17228,-0.10118
7096,7245,c1ccc(O)c(c12)c(O)c3c(c2)c(O)cnn3,NULKEFFRRLHXOG-UHFFFAOYSA-N,-3.396,207.37957,-23.48262,391.17376,5.05427,-721.1988,-0.18558,-0.12097,-721.22033,-0.19038,-0.12995,997.045587956,-847.41838,-0.14779,-0.08709
7097,7246,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,NULZNWPIZZGLHW-UHFFFAOYSA-N,-0.987,207.58999,-18.8383,392.34966,5.06392,-721.20818,-0.18638,-0.12487,-721.22404,-0.19093,-0.13231,998.348196053,-947.66846,-0.20035,-0.14195
7098,7247,c1cc(N)cc(c12)cc3c(c2)c(N)cnn3,NWHVRNDFEUYVDY-UHFFFAOYSA-N,-3.176,290.59048,-56.01596,518.59775,6.10001,-1324.4198,-0.20863,-0.15333,-1324.47064,-0.22854,-0.15789,2266.030087191,-3687.94042,-0.25937,-0.20861
7099,7248,Nc1c(N)ccc(c12)c(N)c3c(c2)c(N)c(nn3)N,NXBKWXGCPFBPKJ-UHFFFAOYSA-N,-4.167,218.44059,-35.52296,404.54619,5.16402,-946.6741,-0.17029,-0.10704,-946.70979,-0.1761,-0.11946,1406.640274228,-946.68744,-0.16867,-0.11356
7100,7249,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)ccnn3,NXMGADPVOWVEDP-UHFFFAOYSA-N,-2.978,232.34975,-14.15924,427.08926,5.34902,-1165.769,-0.21565,-0.1488,-1165.77831,-0.21761,-0.1478,1522.205673245,-4311.33215,-0.26345,-0.21787
7101,7250,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,NYAHJYCSSGLJJK-UHFFFAOYSA-N,-0.797,306.60404,-63.91759,588.4506,6.67328,-1512.78715,-0.21844,-0.1615,-1512.84512,-0.23414,-0.16791,2801.39196164,-736.80067,-0.16071,-0.0929
7102,7251,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)cnn3,NYKFSOVFHHVSLO-UHFFFAOYSA-N,-2.764,217.32699,-14.33445,408.29341,5.19477,-868.33882,-0.21689,-0.14126,-868.34885,-0.21318,-0.14315,1094.74256248,-1512.83638,-0.21544,-0.15925
7103,7252,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,NZHZERDPOKFACD-UHFFFAOYSA-N,-0.598,238.8443,-37.06532,437.54638,5.43484,-847.38712,-0.13966,-0.09845,-847.42561,-0.15033,-0.11569,1380.311701713,-847.41477,-0.14808,-0.08722
7104,7253,c1c(N)cc(N)c(c12)cc3c(c2)c(N)cnn3,NZMIMGNCNQNDHF-UHFFFAOYSA-N,-3.579,218.41962,-31.68188,404.67992,5.16511,-946.66811,-0.16473,-0.11676,-946.7003,-0.17004,-0.1279,1408.657863458,-1817.71231,-0.2413,-0.17647
7105,7254,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,NZRDDXDQSRWVAT-UHFFFAOYSA-N,-2.949,214.5173,-36.29541,400.49829,5.1308,-681.4802,-0.17219,-0.10387,-681.51664,-0.17693,-0.11624,994.912045762,-947.66203,-0.20539,-0.14317
7106,7255,c1c(N)ccc(c12)c(N)c3c(c2N)c(N)c(nn3)N,OAFCHBIJZZCWBB-UHFFFAOYSA-N,-4.152,228.93461,-35.84025,421.37476,5.30213,-792.0729,-0.14949,-0.10271,-792.11111,-0.15512,-0.12093,1252.550340556,-1165.78726,-0.21749,-0.14796
7107,7256,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,OALQRGQGKMSGMN-UHFFFAOYSA-N,-1.039,223.14053,-29.96512,414.61958,5.24669,-736.79809,-0.15992,-0.09676,-736.82736,-0.16892,-0.10958,1122.048639671,-1701.19968,-0.22736,-0.17266
7108,7257,c1cccc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,OAPJSNKRFQCPDU-UHFFFAOYSA-N,-2.887,237.5156,-13.19703,435.26644,5.41613,-1264.92043,-0.22262,-0.15773,-1264.92905,-0.21438,-0.15479,1669.302002828,-868.35047,-0.20799,-0.13652
7109,7258,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)cnn3,OAQSAQZNQFAELK-UHFFFAOYSA-N,-4.711,231.12344,-13.40549,424.31357,5.32624,-1165.76898,-0.2168,-0.14852,-1165.77713,-0.21746,-0.14736,1526.420890539,-721.21321,-0.18516,-0.12056
7110,7259,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,OATOBFPLNPMCMW-UHFFFAOYSA-N,-2.197,214.86016,-29.28093,402.04411,5.14348,-681.48234,-0.1605,-0.10529,-681.51044,-0.16764,-0.12154,994.438102274,-721.22277,-0.18602,-0.12425
7111,7260,c1cc(F)cc(c12)cc3c(c2F)c(F)cnn3,OATSRDZTZANYBA-UHFFFAOYSA-N,-3.774,438.55065,-41.1253,689.01466,7.49859,-4934.67287,-0.27732,-0.23086,-4934.71327,-0.26793,-0.21649,8052.821592479,-1324.44374,-0.20975,-0.15276
7112,7261,c1cc(O)cc(c12)c(O)c3c(c2)ccnn3,OBDRRSAMLCURGW-UHFFFAOYSA-N,-3.343,382.83372,-44.29595,654.38501,7.21439,-3687.88899,-0.24897,-0.20759,-3687.93278,-0.24599,-0.19537,5290.901360894,-946.6912,-0.16974,-0.10665
7113,7262,c1cccc(c12)c(O)c3c(c2)cc(nn3)O,OCKYYNLNGAGPTE-UHFFFAOYSA-N,-3.13,225.73402,-14.63673,416.77452,5.26437,-1066.62233,-0.20975,-0.14575,-1066.6325,-0.21369,-0.14681,1389.342592352,-1165.78653,-0.2167,-0.14802
7114,7263,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)ccnn3,OCVSZBPRXZHJSS-UHFFFAOYSA-N,-3.068,251.201,-39.16484,463.12769,5.64478,-947.66232,-0.20452,-0.14635,-947.69572,-0.22135,-0.14903,1355.727232966,-1512.81523,-0.21961,-0.16073
7115,7264,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)cnn3,ODQRNZLAGHTAHX-UHFFFAOYSA-N,-2.766,388.4295,-44.76678,648.28111,7.1643,-3687.89412,-0.27746,-0.21875,-3687.93973,-0.25783,-0.20014,5192.146393439,-868.35349,-0.21642,-0.14078
7116,7265,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)cnn3,ODRGRPDPYDDUBB-UHFFFAOYSA-N,-4.79,247.92159,-38.03434,455.72338,5.58402,-947.65939,-0.20061,-0.14449,-947.69112,-0.22285,-0.14848,1388.407982164,-847.40564,-0.13944,-0.09822
7117,7266,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,OEOORMVDTUJCHK-UHFFFAOYSA-N,-2.899,388.11734,-43.91657,645.40864,7.14072,-3687.89515,-0.27709,-0.21928,-3687.93939,-0.25762,-0.20082,5212.029459368,-946.68467,-0.16425,-0.11638
7118,7267,c1cc(F)cc(c12)cc3c(c2)c(F)c(F)nn3,OFDHAJNPSHRRLX-UHFFFAOYSA-N,-4.008,244.56432,-33.28946,448.06672,5.52118,-947.64983,-0.20476,-0.14914,-947.67776,-0.21768,-0.15766,1439.437461118,-681.49356,-0.17211,-0.10378
7119,7268,c1cc(N)c(N)c(c12)c(N)c3c(c2N)cc(nn3)N,OGIXLFMQEAUBNR-UHFFFAOYSA-N,-4.153,224.38135,-35.63436,415.09908,5.25062,-1021.83274,-0.16047,-0.12111,-1021.86938,-0.16604,-0.13042,1533.510354458,-792.08867,-0.14921,-0.10256
7120,7269,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)ccnn3,OGNKRUWYMPHVPH-UHFFFAOYSA-N,-2.692,373.70803,-35.45526,645.40622,7.1407,-3687.89924,-0.2506,-0.20395,-3687.93262,-0.24973,-0.19004,5259.382617671,-736.81467,-0.15966,-0.09664
7121,7270,Nc1cccc(c12)cc3c(c2)c(N)cnn3,OHXMUXYOWBZALB-UHFFFAOYSA-N,-2.955,363.42574,-42.68105,640.42062,7.09979,-3064.52326,-0.27281,-0.20196,-3064.56664,-0.2522,-0.17842,3892.315514734,-1264.93763,-0.22179,-0.157
7122,7271,Nc1c(N)cc(N)c(c12)cc3c(c2N)ccnn3,OJDSDARCOWKKCP-UHFFFAOYSA-N,-3.738,207.71645,-23.93885,393.27631,5.07153,-626.18115,-0.18114,-0.11432,-626.20395,-0.18809,-0.12833,868.125556828,-1165.78636,-0.21791,-0.14774
7123,7272,c1cccc(c12)c(N)c3c(c2)c(N)c(nn3)N,OKEHTEVKRMLEBZ-UHFFFAOYSA-N,-3.781,253.48404,-42.3565,457.27541,5.59675,-957.98741,-0.13049,-0.08339,-958.0317,-0.1418,-0.10121,1674.0555306,-681.49562,-0.16015,-0.10548
7124,7273,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)cc(F)nn3,OKRXSWDPIGZVHI-UHFFFAOYSA-N,-4.737,222.91145,-43.00439,412.4435,5.22883,-736.77371,-0.14521,-0.09851,-736.81613,-0.15151,-0.11371,1114.895409634,-4934.72471,-0.27692,-0.22914
7125,7274,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)cnn3,OKYZUQBJGCXKPY-UHFFFAOYSA-N,-4.793,226.36834,-14.74517,418.31253,5.27699,-1066.62749,-0.21299,-0.14536,-1066.6377,-0.21509,-0.14626,1382.604210648,-3687.93032,-0.24959,-0.20612
7126,7275,c1cccc(c12)cc3c(c2N)cc(nn3)N,OLDZMHRQKDUBOA-UHFFFAOYSA-N,-3.223,209.20019,-15.45344,393.55209,5.07379,-769.1836,-0.19818,-0.13484,-769.19508,-0.20944,-0.14058,993.44301825,-1066.63973,-0.21103,-0.14504
7127,7276,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,OLFSTGIQBJIONF-UHFFFAOYSA-N,-0.759,225.41009,-34.84565,420.59675,5.29574,-736.78509,-0.16042,-0.103,-736.8189,-0.16792,-0.12163,1097.863144552,-947.68074,-0.2055,-0.14566
7128,7277,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,OLUAHYFNHGDKIW-UHFFFAOYSA-N,-0.789,335.60297,-46.49948,592.08642,6.70312,-2441.10709,-0.23949,-0.17472,-2441.15386,-0.24069,-0.16274,2843.591866222,-3687.93521,-0.27608,-0.21707
7129,7278,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)ccnn3,OMAKUKUGGXBYBQ-UHFFFAOYSA-N,-4.525,319.41339,-36.15487,583.25607,6.63065,-2441.1172,-0.23403,-0.17758,-2441.15044,-0.239,-0.16695,2943.910360816,-947.67724,-0.20161,-0.14401
7130,7279,c1cc(C(=O)O)cc(c12)cc3c(c2)cc(nn3)C(=O)O,ONTGPBXYXCADSW-UHFFFAOYSA-N,-3.112,221.24604,-35.71728,411.38059,5.22011,-946.67889,-0.16635,-0.11214,-946.71509,-0.17485,-0.12185,1387.419046805,-3687.93592,-0.27566,-0.21758
7131,7280,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,ONVPAEZZNYPNFO-UHFFFAOYSA-N,-0.753,248.83147,-44.7406,452.58664,5.55827,-902.69635,-0.14148,-0.08118,-902.74298,-0.15538,-0.09871,1508.473267388,-947.66716,-0.20596,-0.1486
7132,7281,O=C(O)c1cccc(c12)cc3c(c2)cc(nn3)C(=O)O,ONZRZDJKLPVUGB-UHFFFAOYSA-N,-3.072,231.30986,-13.76137,425.30118,5.33435,-1165.77583,-0.22003,-0.1522,-1165.7849,-0.21371,-0.15104,1529.406979115,-1021.85074,-0.15992,-0.12043
7133,7282,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,OOCIAKQGBJTKCM-UHFFFAOYSA-N,-0.766,220.15524,-35.73895,409.63522,5.20578,-946.6758,-0.17117,-0.12163,-946.71175,-0.17554,-0.12952,1384.040782868,-3687.93962,-0.25151,-0.20252
7134,7283,c1cccc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,OOFWWTBTYRDOQF-UHFFFAOYSA-N,-2.96,212.37603,-29.12962,398.7977,5.11684,-796.35762,-0.18413,-0.11579,-796.38557,-0.1898,-0.12631,1114.014639764,-3064.55855,-0.27134,-0.20034
7135,7284,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)cc(nn3)O,OOJHUOAHRGDXEX-UHFFFAOYSA-N,-3.049,208.64262,-22.26509,390.4875,5.04864,-796.35284,-0.17876,-0.12426,-796.37421,-0.1814,-0.13129,1144.87589468,-626.19222,-0.18247,-0.11426
7136,7285,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,OQYMAGNMLNKICY-UHFFFAOYSA-N,-0.774,227.52994,-43.16255,422.05451,5.3077,-1021.82058,-0.17033,-0.11134,-1021.86656,-0.17654,-0.12461,1501.845140964,-958.00677,-0.13048,-0.08324
7137,7286,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,OQZSGVGZHYNBES-UHFFFAOYSA-N,-0.92,227.73637,-43.06689,418.56711,5.27908,-1096.98927,-0.17091,-0.11241,-1097.03461,-0.17293,-0.12082,1674.799250771,-736.78916,-0.14527,-0.09842
7138,7287,c1cc(N)cc(c12)cc3c(c2)ccnn3,ORFBGKMSJFOWFD-UHFFFAOYSA-N,-3.01,221.1361,-35.78724,409.85264,5.20757,-736.77685,-0.15941,-0.10455,-736.81321,-0.16629,-0.12141,1118.531662739,-1066.64601,-0.21396,-0.14452
7139,7288,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)c(nn3)N,ORGJGWYKBIGGEG-UHFFFAOYSA-N,-4.194,302.76426,-29.94289,506.12298,5.99764,-2441.08496,-0.2387,-0.18631,-2441.11227,-0.24291,-0.1782,3244.122775449,-769.19774,-0.19973,-0.13444
7140,7289,Nc1ccc(N)c(c12)cc3c(c2)c(N)cnn3,ORPVWZDVDTWVBL-UHFFFAOYSA-N,-3.767,216.10084,-13.30542,405.36246,5.17072,-868.33783,-0.21572,-0.14141,-868.34686,-0.21226,-0.14446,1107.643801308,-736.80236,-0.16013,-0.10294
7141,7290,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)cnn3,ORXIDOFCHIMXDR-UHFFFAOYSA-N,-4.38,246.57062,-45.15768,446.84796,5.51118,-902.68696,-0.15091,-0.08871,-902.73292,-0.15961,-0.10401,1521.989006951,-2441.13529,-0.24005,-0.1737
7142,7291,Fc1ccc(F)c(c12)cc3c(c2)ccnn3,OSNVSLPWWGEUES-UHFFFAOYSA-N,-3.632,209.93855,-16.22023,395.50044,5.08978,-769.18262,-0.19804,-0.13306,-769.19563,-0.21033,-0.13889,991.219561479,-2441.14568,-0.23539,-0.17664
7143,7292,Nc1c(N)ccc(c12)cc3c(c2)cc(nn3)N,OSWKVMGIBDKVGD-UHFFFAOYSA-N,-3.588,220.56309,-40.8082,410.29391,5.21119,-946.67256,-0.1732,-0.11605,-946.71418,-0.1811,-0.1259,1382.258934361,-946.6958,-0.16584,-0.11157
7144,7293,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,OTBUZICZMAAPQX-UHFFFAOYSA-N,-1.063,361.9245,-43.31208,627.21314,6.9914,-3064.5157,-0.25445,-0.19172,-3064.5581,-0.24892,-0.17499,3908.539364686,-902.71596,-0.14123,-0.08097
7145,7294,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,OTJAZQKJLITALX-UHFFFAOYSA-N,-1.076,219.71158,-14.39772,408.12006,5.19335,-967.4795,-0.20656,-0.14237,-967.48932,-0.21217,-0.14495,1252.372743063,-1165.79356,-0.21916,-0.15139
7146,7295,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)c(nn3)O,OTLNOOXFUVUWAW-UHFFFAOYSA-N,-2.807,211.85387,-28.75571,397.70289,5.10786,-796.35443,-0.17875,-0.11705,-796.38193,-0.18513,-0.12857,1123.953484808,-946.6938,-0.17057,-0.12084
7147,7296,c1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)c(nn3)N,OTUZJKSWSCDWDK-UHFFFAOYSA-N,-4.031,207.8786,-30.42683,391.94311,5.06059,-721.18392,-0.18235,-0.11776,-721.21448,-0.18551,-0.13292,996.164416879,-796.37285,-0.18371,-0.11534
7148,7297,Fc1c(F)ccc(c12)c(F)c3c(c2F)c(F)c(F)nn3,OUOGGCKOOFEWGV-UHFFFAOYSA-N,-4.701,236.11656,-38.79342,430.8369,5.37978,-847.38342,-0.14401,-0.08668,-847.42377,-0.15411,-0.10234,1397.741187699,-796.36881,-0.17821,-0.12375
7149,7298,c1c(O)cc(O)c(c12)c(O)c3c(c2O)cc(nn3)O,OVAUOVMWTMAUBL-UHFFFAOYSA-N,-2.783,315.02894,-41.14063,579.24818,6.59776,-2441.0865,-0.22317,-0.17685,-2441.12683,-0.2346,-0.17154,3064.546980878,-1021.8408,-0.16972,-0.11064
7150,7299,c1c(O)c(O)cc(c12)c(O)c3c(c2)ccnn3,OVBSSDOZRBGPJW-UHFFFAOYSA-N,-3.047,204.81503,-14.73913,389.20411,5.03811,-670.03592,-0.20715,-0.1333,-670.04717,-0.20806,-0.14007,869.001912568,-1097.00944,-0.17016,-0.11172
7151,7300,c1ccc(O)c(c12)c(O)c3c(c2O)ccnn3,OVGMWBAHAXLAJP-UHFFFAOYSA-N,-3.14,234.26002,-13.30486,432.39357,5.39255,-1165.78167,-0.22611,-0.15284,-1165.79003,-0.21818,-0.15038,1500.405048424,-736.79221,-0.15924,-0.10444
7152,7301,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)c(nn3)O,OVSCTNMHXQYGHJ-UHFFFAOYSA-N,-3.132,236.84759,-39.08756,432.20685,5.39102,-847.38257,-0.14637,-0.0982,-847.42256,-0.15544,-0.11493,1389.779558706,-2441.11166,-0.23975,-0.18553
7153,7302,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,OVZRCHZGFVNJGX-UHFFFAOYSA-N,-2.887,363.14702,-42.74663,632.48826,7.03469,-3064.50958,-0.24552,-0.19065,-3064.55143,-0.24552,-0.17563,3900.004774625,-868.35275,-0.21523,-0.14089
7154,7303,c1cc(N)c(N)c(c12)cc3c(c2N)ccnn3,OWCVNBLFZZGKAK-UHFFFAOYSA-N,-3.827,232.81893,-13.64544,429.3075,5.36723,-1165.78007,-0.22158,-0.15435,-1165.78912,-0.21417,-0.15252,1513.064623862,-902.70723,-0.15039,-0.08821
7155,7304,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,OWTSHNBPEYVFOP-UHFFFAOYSA-N,-0.837,219.95059,-13.85715,409.17134,5.20197,-967.48524,-0.21268,-0.14707,-967.495,-0.20915,-0.14985,1255.198807027,-769.19534,-0.19905,-0.1327
7156,7305,c1ccc(F)c(c12)cc3c(c2)c(F)c(F)nn3,OXUWPYKLFKVOGD-UHFFFAOYSA-N,-3.721,287.12846,-37.05005,512.95306,6.05369,-1817.69847,-0.22168,-0.16141,-1817.73327,-0.22936,-0.15873,2046.263484271,-946.69101,-0.17273,-0.11546
7157,7306,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)cnn3,OXWUKDKDQPRWSO-UHFFFAOYSA-N,-4.205,215.19426,-26.78812,402.83468,5.14997,-681.48937,-0.16559,-0.10183,-681.51531,-0.17443,-0.11595,993.431911492,-3064.55064,-0.25461,-0.19032
7158,7307,c1c(F)ccc(c12)c(F)c3c(c2)ccnn3,OYGZNYSGKSVHJV-UHFFFAOYSA-N,-3.79,230.31284,-36.27587,423.26319,5.31762,-792.08828,-0.1542,-0.09156,-792.12582,-0.16592,-0.10521,1252.85494491,-967.49506,-0.20779,-0.14178
7159,7308,Oc1cc(O)cc(c12)cc3c(c2O)c(O)c(nn3)O,OYWBNPNGUYQEKG-UHFFFAOYSA-N,-2.947,267.15111,-42.7998,481.25221,5.79353,-1136.04497,-0.20228,-0.15456,-1136.08226,-0.22789,-0.15947,1807.938042504,-796.37012,-0.17833,-0.1166
7160,7309,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,OZDJXOQZLSGTLK-UHFFFAOYSA-N,-0.859,308.98058,-61.73647,547.37685,6.3362,-1512.80159,-0.21261,-0.16232,-1512.8569,-0.23344,-0.16968,2742.405203837,-721.19833,-0.18203,-0.11758
7161,7310,Fc1c(F)cc(F)c(c12)cc3c(c2F)ccnn3,OZQVEOOSTYJLDQ-UHFFFAOYSA-N,-4.163,270.63147,-43.64579,489.85626,5.86414,-1136.04299,-0.21101,-0.15805,-1136.08035,-0.22528,-0.1637,1783.931872229,-847.40083,-0.14372,-0.08653
7162,7311,Oc1c(O)ccc(c12)c(O)c3c(c2)ccnn3,OZVKHFSTZCJQRE-UHFFFAOYSA-N,-3.135,404.64701,-42.15904,649.155,7.17147,-4311.2701,-0.2677,-0.22451,-4311.31105,-0.26038,-0.20955,6685.465356289,-2441.11503,-0.2244,-0.17601
7163,7312,Oc1ccc(O)c(c12)cc3c(c2)ccnn3,PANZNHMLTUZAHU-UHFFFAOYSA-N,-3.248,250.92296,-47.67783,450.94964,5.54484,-957.97503,-0.13485,-0.0865,-958.02363,-0.14486,-0.1027,1684.000232087,-670.04732,-0.20814,-0.13294
7164,7313,Nc1c(N)ccc(c12)c(N)c3c(c2N)c(N)cnn3,PBKOSDLURVZFAC-UHFFFAOYSA-N,-4.183,214.98589,-13.93603,401.94267,5.14265,-868.3403,-0.20303,-0.13825,-868.34982,-0.2132,-0.14259,1113.759019785,-1165.79935,-0.22524,-0.152
7165,7314,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,PBOSHLLCEJUPHU-UHFFFAOYSA-N,-0.857,222.77084,-14.78941,416.17827,5.25948,-967.49207,-0.21729,-0.14723,-967.503,-0.21226,-0.14812,1228.196246755,-847.3993,-0.14615,-0.09806
7166,7315,c1cccc(c12)cc3c(c2)cc(F)nn3,PBWVYYIAFDAYRC-UHFFFAOYSA-N,-3.688,237.15704,-41.89683,432.91768,5.39686,-847.38552,-0.1408,-0.08522,-847.43001,-0.15413,-0.10244,1392.249063959,-3064.54485,-0.24597,-0.18925
7167,7316,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)c(F)nn3,PDHXXZITWZTFTK-UHFFFAOYSA-N,-4.913,208.48548,-34.41879,393.65705,5.07465,-721.18967,-0.18578,-0.11391,-721.22358,-0.19951,-0.12562,983.071996818,-1165.79746,-0.22073,-0.15359
7168,7317,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)ccnn3,PEFJLRZATXCBHF-UHFFFAOYSA-N,-4.149,223.58186,-36.84763,414.83391,5.24845,-736.79112,-0.15674,-0.09205,-736.82875,-0.16816,-0.10669,1114.037570498,-967.50149,-0.21199,-0.14639
7169,7318,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,PEMNOYMWAPYHDC-UHFFFAOYSA-N,-0.909,215.35977,-30.8179,401.50913,5.13909,-871.51225,-0.17086,-0.12044,-871.54248,-0.17716,-0.12915,1259.822355722,-1817.72022,-0.22312,-0.16084
7170,7319,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)cc(F)nn3,PEMSZULPHRQSJI-UHFFFAOYSA-N,-4.884,226.10283,-38.51024,418.86969,5.28157,-1021.83472,-0.16293,-0.11543,-1021.87436,-0.17143,-0.12476,1521.881186952,-681.50315,-0.16564,-0.10177
7171,7320,Fc1cccc(c12)c(F)c3c(c2F)cc(F)nn3,PFZWISWCSHZFPX-UHFFFAOYSA-N,-4.155,345.02188,-33.28755,591.35364,6.6971,-3064.50857,-0.24846,-0.19264,-3064.54002,-0.2454,-0.17928,4009.696191903,-792.10502,-0.154,-0.09137
7172,7321,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,PGZYOIBQKQDERK-UHFFFAOYSA-N,-2.003,221.64942,-37.28699,409.974,5.20856,-736.7888,-0.15518,-0.08996,-736.82538,-0.16412,-0.10434,1126.853769603,-1136.06579,-0.20368,-0.15404
7173,7322,c1c(N)ccc(c12)c(N)c3c(c2)ccnn3,PHSHBQOXQMURCJ-UHFFFAOYSA-N,-3.217,247.51761,-44.72045,450.20042,5.53869,-902.68824,-0.13768,-0.09345,-902.73442,-0.14966,-0.11216,1512.405018119,-1512.83027,-0.21348,-0.16152
7174,7323,c1cc(N)cc(c12)c(N)c3c(c2N)c(N)cnn3,PJMDPHLHBHMITF-UHFFFAOYSA-N,-3.725,230.93947,-39.73048,424.96624,5.3316,-792.08506,-0.14851,-0.09741,-792.12534,-0.16052,-0.11489,1245.319169882,-1136.06484,-0.21213,-0.15736
7175,7324,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,PJUPOZIPHPLRKP-UHFFFAOYSA-N,-2.934,241.00488,-39.02158,442.39954,5.47467,-847.39449,-0.14863,-0.09052,-847.43211,-0.15973,-0.10942,1370.95513112,-4311.31638,-0.26773,-0.22289
7176,7325,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,PKFCMDQKBHPADZ-UHFFFAOYSA-N,-2.844,235.67029,-34.9155,429.43453,5.36827,-847.37693,-0.13927,-0.09782,-847.41267,-0.14732,-0.11404,1399.492398823,-957.99449,-0.13462,-0.0863
7177,7326,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,PKFQLBMBLDVIEH-UHFFFAOYSA-N,-2.978,218.64204,-38.02508,409.07785,5.20121,-871.51192,-0.17677,-0.11165,-871.5501,-0.18488,-0.12585,1233.167996381,-868.35345,-0.20413,-0.13773
7178,7327,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,PKSMIEQVWIXKTK-UHFFFAOYSA-N,-0.89,215.86612,-26.44816,403.38201,5.15446,-871.52778,-0.17725,-0.11906,-871.55344,-0.18358,-0.1259,1257.424241441,-967.50849,-0.21653,-0.14653
7179,7328,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)cnn3,PMACHISQJMLJSO-UHFFFAOYSA-N,-4.22,219.99711,-34.57496,407.2554,5.18625,-736.78142,-0.16555,-0.09827,-736.81819,-0.17294,-0.11202,1128.316958361,-847.40274,-0.14076,-0.08509
7180,7329,c1c(F)cc(F)c(c12)cc3c(c2F)ccnn3,PMBRNLAPEMXPNE-UHFFFAOYSA-N,-3.737,326.92752,-71.90931,591.05199,6.69463,-1701.17826,-0.21369,-0.16554,-1701.24173,-0.2361,-0.17159,3258.850808677,-721.20418,-0.18737,-0.11359
7181,7330,Fc1cc(F)cc(c12)c(F)c3c(c2)cc(F)nn3,PMBWWYPPGIDKAX-UHFFFAOYSA-N,-4.382,248.30451,-43.83412,452.285,5.5558,-902.69797,-0.14827,-0.0852,-902.74267,-0.15882,-0.10221,1512.400245474,-736.80789,-0.1566,-0.09198
7182,7331,Nc1cc(N)cc(c12)c(N)c3c(c2N)c(N)cnn3,PMDWQMOZTWBPHX-UHFFFAOYSA-N,-4.166,312.86382,-35.88222,570.12806,6.52291,-2441.11009,-0.22799,-0.1771,-2441.14337,-0.23447,-0.1665,3048.957931104,-871.5281,-0.17049,-0.11996
7183,7332,c1c(O)ccc(c12)cc3c(c2)c(O)cnn3,PNEKRFDUPYKRNQ-UHFFFAOYSA-N,-3.203,211.77443,-15.4894,400.62734,5.13186,-769.19122,-0.21066,-0.13808,-769.20327,-0.20999,-0.14181,970.113303452,-1021.8544,-0.16244,-0.11466
7184,7333,c1cc(N)cc(c12)c(N)c3c(c2)c(N)cnn3,PPOIFDABRKIDLJ-UHFFFAOYSA-N,-3.775,258.83326,-44.58811,474.71216,5.73985,-1136.02577,-0.20896,-0.15052,-1136.06525,-0.22725,-0.15765,1899.551409783,-3064.54394,-0.24897,-0.19121
7185,7334,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)ccnn3,PPPRXAMAEBWCDD-UHFFFAOYSA-N,-2.924,214.26608,-31.74353,400.7907,5.1332,-681.47795,-0.16703,-0.10557,-681.51056,-0.17516,-0.12155,991.243112913,-736.80447,-0.15503,-0.08985
7186,7335,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,PPQLKZRTEVFRBD-UHFFFAOYSA-N,-3.056,388.31733,-47.14803,663.50753,7.28926,-3687.88791,-0.25235,-0.20563,-3687.93547,-0.24623,-0.18792,5183.227305596,-902.70762,-0.13744,-0.09328
7187,7336,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,PQADINZHDYBJJC-UHFFFAOYSA-N,-0.77,201.13896,-21.72811,381.27206,4.97301,-646.03016,-0.18751,-0.12152,-646.05007,-0.19759,-0.13266,888.357265894,-792.10118,-0.14833,-0.09735
7188,7337,Nc1cccc(c12)c(N)c3c(c2)c(N)cnn3,PQCHZPUJJNVRAA-UHFFFAOYSA-N,-3.671,313.17947,-34.57412,555.03329,6.39903,-2441.10109,-0.23931,-0.18363,-2441.13273,-0.24344,-0.17419,3026.006080847,-847.41235,-0.14845,-0.09032
7189,7338,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)cc(nn3)N,PQFKOIRSLIHRIY-UHFFFAOYSA-N,-4.052,307.3506,-64.16837,597.58014,6.7482,-1512.79333,-0.21411,-0.16251,-1512.85108,-0.23217,-0.16647,2787.235775164,-847.39389,-0.13905,-0.0977
7190,7339,c1c(N)c(N)cc(c12)c(N)c3c(c2N)ccnn3,PQHASBXZFVYARA-UHFFFAOYSA-N,-3.557,412.11935,-45.11491,667.31748,7.32052,-4311.26799,-0.26888,-0.22008,-4311.31341,-0.2593,-0.20629,6630.656038096,-871.52911,-0.1763,-0.11119
7191,7340,Nc1c(N)cc(N)c(c12)c(N)c3c(c2)cc(nn3)N,PQIAYPPSUDCDMM-UHFFFAOYSA-N,-4.021,241.40476,-45.52485,443.77024,5.48592,-847.39974,-0.1466,-0.08858,-847.44702,-0.15941,-0.10662,1367.241932344,-871.54351,-0.1769,-0.1184
7192,7341,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)ccnn3,PQMQEESBXONLLX-UHFFFAOYSA-N,-4.156,357.31936,-42.77396,612.00481,6.86658,-3064.4878,-0.24346,-0.19797,-3064.52972,-0.24517,-0.18774,4080.722825788,-736.79781,-0.16535,-0.09805
7193,7342,Oc1c(O)ccc(c12)cc3c(c2)c(O)c(nn3)O,PRGUHOBWJFPSCL-UHFFFAOYSA-N,-3.054,332.70906,-74.96207,585.29825,6.64741,-1701.18496,-0.21763,-0.16475,-1701.25324,-0.23802,-0.17016,3201.183821602,-1701.2087,-0.21485,-0.16485
7194,7343,c1ccc(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,PRRIKHZKEHPKNV-UHFFFAOYSA-N,-2.975,262.50901,-43.29687,483.99005,5.816,-1136.02547,-0.20967,-0.15037,-1136.06397,-0.22419,-0.15966,1877.243950886,-902.71778,-0.14776,-0.08486
7195,7344,c1ccc(N)c(c12)cc3c(c2N)c(N)cnn3,PSNRCUULONQHBL-UHFFFAOYSA-N,-3.79,423.89075,-40.89892,718.13113,7.73754,-4311.29881,-0.26202,-0.21783,-4311.3387,-0.25559,-0.20102,6421.750941157,-2441.1382,-0.22892,-0.17603
7196,7345,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,PSSKTZMACCLNMX-UHFFFAOYSA-N,-2.272,244.3342,-28.20687,448.84215,5.52754,-1194.29215,-0.20397,-0.14373,-1194.31788,-0.21999,-0.14433,1340.608191897,-769.20366,-0.21173,-0.13767
7197,7346,Nc1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,PSTINIFMWRSPQW-UHFFFAOYSA-N,-4.056,219.74219,-42.51775,407.46575,5.18798,-946.6665,-0.1772,-0.10465,-946.71056,-0.184,-0.11895,1389.787175123,-1136.04548,-0.21017,-0.15001
7198,7347,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)ccnn3,PSXAJMNKLVBZAI-UHFFFAOYSA-N,-1.111,335.64961,-74.61686,612.7502,6.8727,-1701.1865,-0.21605,-0.16436,-1701.25446,-0.23632,-0.17084,3212.826293251,-681.49112,-0.1669,-0.10551
7199,7348,c1cc(F)cc(c12)cc3c(c2)cc(F)nn3,PTJYSVMAASIQJM-UHFFFAOYSA-N,-3.836,215.15566,-16.07285,402.77447,5.14948,-868.33057,-0.20127,-0.13689,-868.34363,-0.21078,-0.14129,1119.381080497,-3687.92909,-0.25268,-0.20409
7200,7349,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,PUGQIPVKXYCGPG-UHFFFAOYSA-N,-2.823,244.4302,-36.45971,447.39204,5.51564,-947.65469,-0.20804,-0.15376,-947.68726,-0.2247,-0.15113,1397.397166432,-646.04217,-0.18916,-0.12126
7201,7350,c1cc(N)cc(c12)cc3c(c2N)ccnn3,PUJKOHCSQCKBKW-UHFFFAOYSA-N,-3.213,362.69331,-44.71308,615.30243,6.89365,-3064.49418,-0.24204,-0.19267,-3064.5395,-0.24103,-0.17967,3936.227146622,-2441.12803,-0.24054,-0.18283
7202,7351,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,PUNOUXCYXDYQAN-UHFFFAOYSA-N,-0.705,202.74776,-22.56048,384.0517,4.99582,-646.03144,-0.18728,-0.12044,-646.05279,-0.19754,-0.13321,880.004413827,-1512.82358,-0.21525,-0.16179
7203,7352,c1cccc(c12)cc3c(c2O)ccnn3,PUPVTZFKEMXVEI-UHFFFAOYSA-N,-3.293,215.37316,-29.03878,401.81406,5.14159,-871.5121,-0.1701,-0.12243,-871.54072,-0.17524,-0.13049,1261.041285938,-4311.31517,-0.26866,-0.21846
7204,7353,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,PVZMMSOBZNNTJK-UHFFFAOYSA-N,-1.08,227.59443,-14.76752,422.3697,5.31029,-1066.63184,-0.21895,-0.15016,-1066.64284,-0.21236,-0.14996,1369.887351325,-847.4187,-0.14644,-0.08841
7205,7354,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,PXFHDFPENZIJGB-UHFFFAOYSA-N,-2.81,220.60946,-31.58411,408.68316,5.19797,-736.77376,-0.1618,-0.107,-736.80562,-0.16568,-0.12301,1124.545985451,-3064.52164,-0.24437,-0.1968
7206,7355,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,PXKICNYEEKGGDN-UHFFFAOYSA-N,-0.692,211.01034,-29.01935,395.7107,5.09151,-796.34889,-0.17546,-0.11945,-796.37769,-0.18132,-0.12953,1126.654294551,-1701.21611,-0.21881,-0.16391
7207,7356,Nc1cc(N)cc(c12)c(N)c3c(c2)c(N)c(nn3)N,PXOFADWHZKZKLC-UHFFFAOYSA-N,-4.015,217.98161,-15.27162,403.3275,5.15402,-967.47409,-0.20674,-0.14209,-967.48563,-0.20837,-0.14617,1271.656249762,-1136.04722,-0.2107,-0.14967
7208,7357,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,PXULPVYJHJQAFQ-UHFFFAOYSA-N,-0.922,305.89738,-35.72701,528.43253,6.18073,-2441.08155,-0.22369,-0.18349,-2441.11627,-0.23268,-0.17627,3160.694849519,-4311.34753,-0.26212,-0.21595
7209,7358,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,PYAMGAWFTLOSBA-UHFFFAOYSA-N,-2.266,310.28298,-62.01177,568.29232,6.50785,-1512.80296,-0.21233,-0.16435,-1512.859,-0.23267,-0.17139,2738.77017764,-1194.30652,-0.20501,-0.14329
7210,7359,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,PYKRTDJPTFQKAA-UHFFFAOYSA-N,-2.734,349.8157,-81.49552,643.88672,7.12823,-1889.55221,-0.22467,-0.17193,-1889.62618,-0.24089,-0.17774,3841.971778283,-946.68442,-0.17816,-0.10421
7211,7360,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,PYLWWAAMVDZWSU-UHFFFAOYSA-N,-0.775,244.21669,-35.98427,447.85645,5.51945,-947.65312,-0.20001,-0.14266,-947.6848,-0.22089,-0.14863,1428.85291113,-1701.21816,-0.21684,-0.16348
7212,7361,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)ccnn3,PYOJMVQLXDECSQ-UHFFFAOYSA-N,-3.338,373.94928,-38.90842,621.28143,6.94272,-3687.8826,-0.2766,-0.21844,-3687.92097,-0.25993,-0.20296,5412.96585621,-868.34484,-0.20242,-0.1364
7213,7362,Oc1c(O)c(O)cc(c12)cc3c(c2O)c(O)cnn3,PZFNLJVUBJHFAM-UHFFFAOYSA-N,-2.811,212.62171,-26.87214,400.0209,5.12688,-796.36417,-0.17956,-0.12185,-796.38944,-0.18588,-0.1316,1118.958355211,-947.67298,-0.20897,-0.15306
7214,7363,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,PZKZEGOQXDYQCW-UHFFFAOYSA-N,-2.264,335.52566,-46.81281,591.40566,6.69753,-2441.10821,-0.24139,-0.17464,-2441.15393,-0.2408,-0.1622,2849.781262965,-3064.52873,-0.24273,-0.19131
7215,7364,c1c(F)cc(F)c(c12)c(F)c3c(c2)ccnn3,QADQAQUELGQGNC-UHFFFAOYSA-N,-3.646,244.22383,-34.18452,446.48074,5.50816,-947.65824,-0.20219,-0.14721,-947.68734,-0.22333,-0.15267,1421.568799346,-646.04436,-0.18878,-0.12026
7216,7365,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)ccnn3,QAIGORGROKFZRY-UHFFFAOYSA-N,-2.994,331.76059,-75.29342,641.71911,7.11044,-1701.17279,-0.21405,-0.16796,-1701.24105,-0.23359,-0.17218,3255.343221417,-871.52827,-0.16967,-0.12192
7217,7366,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,QALMJBSLHSTIBZ-UHFFFAOYSA-N,-0.974,214.67119,-14.66252,401.20327,5.13658,-868.33321,-0.20265,-0.13873,-868.344,-0.2105,-0.14334,1121.81864222,-1066.65078,-0.21813,-0.14933
7218,7367,c1ccc(O)c(c12)cc3c(c2)ccnn3,QASSOTPECLBYFO-UHFFFAOYSA-N,-3.258,389.3134,-35.98459,612.45136,6.87025,-3687.88783,-0.25395,-0.21293,-3687.92187,-0.25215,-0.20152,5350.871482906,-736.78979,-0.16147,-0.10686
7219,7368,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)ccnn3,QBNKEPWVOTXZCN-UHFFFAOYSA-N,-2.883,293.11365,-57.31822,523.44526,6.1398,-1324.42692,-0.21952,-0.16484,-1324.47807,-0.23354,-0.16282,2162.74069387,-796.36438,-0.17494,-0.11899
7220,7369,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)cc(F)nn3,QBPMUIHPTFZNBN-UHFFFAOYSA-N,-4.508,268.57616,-46.48569,484.2789,5.81837,-1136.03539,-0.21226,-0.15777,-1136.07843,-0.22825,-0.15597,1805.563045638,-967.49034,-0.20785,-0.14147
7221,7370,Nc1c(N)ccc(c12)cc3c(c2N)ccnn3,QCFBZWKHHVPFRH-UHFFFAOYSA-N,-3.836,226.71212,-13.37421,419.65437,5.28801,-1066.63376,-0.21832,-0.14925,-1066.64252,-0.21357,-0.14943,1379.421447204,-2441.10873,-0.22448,-0.18263
7222,7371,c1cc(O)cc(c12)c(O)c3c(c2O)ccnn3,QCVOSWLOSIKOKD-UHFFFAOYSA-N,-3.428,267.25219,-46.31165,481.59983,5.79638,-1136.03643,-0.20261,-0.14776,-1136.07943,-0.22619,-0.15214,1823.327312854,-1512.83181,-0.21354,-0.1636
7223,7372,Fc1ccc(F)c(c12)c(F)c3c(c2F)ccnn3,QDAJINJJKGRJSQ-UHFFFAOYSA-N,-4.085,358.41292,-47.88518,628.6363,7.00308,-3064.5098,-0.26791,-0.20133,-3064.55702,-0.25548,-0.18533,4009.827448816,-1889.58479,-0.22561,-0.17105
7224,7373,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,QENIETCFCMUQQK-UHFFFAOYSA-N,-1.039,221.53123,-27.50911,410.6845,5.21439,-736.78275,-0.15912,-0.10631,-736.8083,-0.16431,-0.12034,1126.846476461,-947.66978,-0.20124,-0.14227
7225,7374,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,QEPZDLUJEMTYIT-UHFFFAOYSA-N,-2.819,219.85548,-14.85655,408.51591,5.1966,-967.48411,-0.21036,-0.14111,-967.49416,-0.21381,-0.14337,1248.719457725,-3687.92248,-0.27527,-0.21695
7226,7375,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,QEYQINHKHCXUDR-UHFFFAOYSA-N,-2.301,231.82712,-13.11859,426.97109,5.34805,-1165.78285,-0.22127,-0.15197,-1165.79134,-0.21483,-0.15106,1522.821822158,-796.37907,-0.17922,-0.1213
7227,7376,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)ccnn3,QFKHBWUSLAJKEZ-UHFFFAOYSA-N,-3.098,218.27147,-46.0846,407.63129,5.18934,-871.49713,-0.17263,-0.10726,-871.54617,-0.18023,-0.1243,1239.941326963,-2441.13647,-0.24191,-0.17363
7228,7377,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,QFMOIZOFKBOJOW-UHFFFAOYSA-N,-0.824,220.54606,-25.04607,410.78241,5.2152,-759.26825,-0.19158,-0.13531,-759.29002,-0.21702,-0.14267,1075.615077132,-947.67394,-0.2034,-0.14686
7229,7378,Oc1cccc(c12)c(O)c3c(c2)cc(nn3)O,QHDOYRCTOSWTMB-UHFFFAOYSA-N,-3.383,211.40831,-34.29442,396.40904,5.09724,-796.33896,-0.18073,-0.11514,-796.37511,-0.18586,-0.13031,1121.279084355,-1701.20511,-0.21484,-0.16709
7230,7379,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,QHYZHMRZULUYTH-UHFFFAOYSA-N,-1.063,234.72035,-42.02142,434.67965,5.41132,-792.09234,-0.1626,-0.09355,-792.13665,-0.17546,-0.11059,1214.83375456,-868.34818,-0.20402,-0.13817
7231,7380,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)ccnn3,QJAJAODEJYEFFM-UHFFFAOYSA-N,-3.093,208.08923,-14.00424,390.71831,5.05053,-769.18522,-0.19928,-0.13428,-769.19507,-0.21029,-0.14127,1002.001771943,-3687.9289,-0.25452,-0.21141
7232,7381,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,QJYSUVBONTVMFD-UHFFFAOYSA-N,-2.233,214.55965,-39.10567,399.74691,5.12463,-871.51187,-0.17924,-0.11279,-871.5519,-0.18525,-0.12475,1264.229190814,-1324.45222,-0.22049,-0.16387
7233,7382,c1cc(F)cc(c12)c(F)c3c(c2F)ccnn3,QKCIWZPOKDKPKP-UHFFFAOYSA-N,-3.868,213.14328,-36.95141,400.00952,5.12679,-796.34405,-0.18185,-0.1113,-796.38243,-0.18871,-0.12593,1109.95084514,-1136.05802,-0.21344,-0.15707
7234,7383,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,QKDPSOAMEABBSX-UHFFFAOYSA-N,-0.793,229.67719,-40.68981,422.78939,5.31373,-792.08094,-0.1572,-0.09029,-792.12504,-0.16819,-0.10714,1248.787223278,-1066.65193,-0.21749,-0.14844
7235,7384,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,QKZPLCOVVPLAJV-UHFFFAOYSA-N,-3.112,213.10568,-34.2121,400.07205,5.1273,-796.34566,-0.18252,-0.11381,-796.37957,-0.19002,-0.12868,1109.364455906,-1136.0572,-0.20389,-0.14734
7236,7385,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)ccnn3,QLZYRNGTYJMNCC-UHFFFAOYSA-N,-2.964,214.47831,-12.80737,400.79828,5.13326,-868.33287,-0.21309,-0.14005,-868.34103,-0.21126,-0.14406,1125.646936193,-3064.54399,-0.26772,-0.19999
7237,7386,c1cc(F)cc(c12)c(F)c3c(c2F)c(F)c(F)nn3,QMFCTRAMPKHKST-UHFFFAOYSA-N,-4.478,232.36631,-42.73071,428.01141,5.35659,-792.08105,-0.16348,-0.09775,-792.12597,-0.17049,-0.11267,1236.389100631,-736.80049,-0.15874,-0.10599
7238,7387,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)ccnn3,QMNKPXPLLRQSHF-UHFFFAOYSA-N,-2.937,288.27705,-57.06994,515.11874,6.07146,-1324.41921,-0.21047,-0.15617,-1324.4702,-0.23147,-0.16076,2252.416240875,-967.49952,-0.21174,-0.14048
7239,7388,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,QMOMLGVXDGCQPE-UHFFFAOYSA-N,-0.849,401.84513,-52.12056,666.23184,7.31161,-3687.89025,-0.25517,-0.20744,-3687.94345,-0.24957,-0.19238,5130.345429298,-1165.80034,-0.22041,-0.15116
7240,7389,c1cc(N)c(N)c(c12)c(N)c3c(c2)ccnn3,QMTPTONUMZXCEZ-UHFFFAOYSA-N,-3.814,338.05574,-36.63381,583.76838,6.63485,-3064.48161,-0.23075,-0.19415,-3064.51876,-0.232,-0.18154,4244.287368508,-871.51354,-0.17226,-0.10698
7241,7390,Fc1cc(F)cc(c12)cc3c(c2F)c(F)cnn3,QNDWEUDYVZQPCE-UHFFFAOYSA-N,-4.201,347.37546,-39.42102,623.69644,6.96254,-3064.49401,-0.23328,-0.19319,-3064.53157,-0.23779,-0.1813,4064.194067816,-759.2808,-0.19284,-0.13508
7242,7391,c1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,QNFVIRJNNDLZJK-UHFFFAOYSA-N,-4.744,209.17489,-28.44208,396.06579,5.09442,-721.19924,-0.19131,-0.12097,-721.22581,-0.19637,-0.13183,973.463759745,-796.35488,-0.18024,-0.11482
7243,7392,Oc1c(O)cc(O)c(c12)cc3c(c2)c(O)cnn3,QNPMDWRXJRYZIF-UHFFFAOYSA-N,-3.025,378.55299,-46.29967,609.83973,6.84882,-3687.87363,-0.2355,-0.20329,-3687.91871,-0.2382,-0.19374,5413.387369266,-792.11232,-0.16227,-0.09332
7244,7393,c1ccc(C(=O)O)c(c12)cc3c(c2)ccnn3,QOBPXHBJPAMZOO-UHFFFAOYSA-N,-3.339,217.28668,-14.3605,408.04724,5.19275,-868.33952,-0.21775,-0.14036,-868.34947,-0.21381,-0.14242,1095.318333661,-769.19781,-0.20054,-0.13383
7245,7394,c1cc(O)c(O)c(c12)cc3c(c2O)ccnn3,QOLOZLWNVRWESB-UHFFFAOYSA-N,-3.183,308.51753,-32.47768,530.9394,6.2013,-2441.09773,-0.23533,-0.18179,-2441.12789,-0.24382,-0.17525,3091.203828285,-871.52836,-0.17868,-0.11236
7246,7395,c1c(N)c(N)cc(c12)cc3c(c2)c(N)c(nn3)N,QPBQFBXFSUSIBV-UHFFFAOYSA-N,-3.635,209.82399,-24.55122,392.38472,5.06421,-796.35316,-0.17182,-0.11672,-796.3777,-0.17906,-0.12912,1143.798100626,-796.36023,-0.18148,-0.11097
7247,7396,c1ccc(F)c(c12)cc3c(c2F)ccnn3,QPOYVXSTTYLNSL-UHFFFAOYSA-N,-3.707,211.79046,-38.51794,397.49713,5.10617,-796.34027,-0.18215,-0.11323,-796.38065,-0.18792,-0.1289,1117.736310269,-792.09869,-0.15715,-0.09018
7248,7397,Oc1cccc(c12)cc3c(c2O)c(O)c(nn3)O,QPZNQTWHZRWDMZ-UHFFFAOYSA-N,-2.928,233.05334,-13.77399,429.41896,5.36814,-1165.77957,-0.22181,-0.15387,-1165.78885,-0.21452,-0.15192,1512.890103774,-796.3607,-0.18397,-0.1135
7249,7398,c1cc(O)c(O)c(c12)cc3c(c2)c(O)cnn3,QPZZOTHWGBQOGI-UHFFFAOYSA-N,-3.1,349.2107,-39.95061,595.24418,6.72903,-3064.50645,-0.23401,-0.19207,-3064.54439,-0.24158,-0.18022,4042.920244446,-868.34728,-0.21261,-0.13959
7250,7399,Nc1cc(N)cc(c12)cc3c(c2N)c(N)cnn3,QQGDRGCECDGOJZ-UHFFFAOYSA-N,-3.73,234.84568,-38.84554,435.33825,5.41672,-792.09695,-0.14921,-0.09097,-792.13561,-0.1623,-0.11109,1222.759736875,-792.09923,-0.16299,-0.09736
7251,7400,Oc1c(O)c(O)cc(c12)cc3c(c2)ccnn3,QQKFAIYRPSHXKH-UHFFFAOYSA-N,-2.919,241.85559,-33.52692,442.16095,5.47271,-947.64508,-0.20174,-0.14319,-947.67449,-0.22093,-0.15076,1463.548939187,-1324.44305,-0.2115,-0.15545
7252,7401,c1cccc(c12)cc3c(c2F)c(F)c(F)nn3,QRANHZFYGGVDMI-UHFFFAOYSA-N,-3.765,225.10974,-41.22877,416.45014,5.26171,-1021.8318,-0.17143,-0.1124,-1021.87361,-0.17803,-0.12298,1520.293559569,-3687.93176,-0.25557,-0.2059
7253,7402,Nc1c(N)cc(N)c(c12)cc3c(c2)c(N)cnn3,QRQANTSCQHQMOM-UHFFFAOYSA-N,-3.766,220.53853,-36.97571,409.75286,5.20675,-946.66877,-0.16708,-0.11349,-946.70728,-0.17486,-0.12332,1391.732251299,-3064.5158,-0.23136,-0.19291
7254,7403,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,QSEMZELMXCAFHB-UHFFFAOYSA-N,-3.107,224.99107,-37.38592,418.77358,5.28078,-736.78142,-0.15039,-0.09818,-736.81957,-0.16168,-0.11773,1101.424001701,-3064.52868,-0.23431,-0.19191
7255,7404,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,QSGWFZKTTKYQCG-UHFFFAOYSA-N,-0.798,268.13197,-44.18892,485.39927,5.82756,-1136.03757,-0.20776,-0.152,-1136.07678,-0.22814,-0.15732,1821.777645345,-721.21306,-0.19094,-0.12065
7256,7405,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,QSMKZCOHWFYDSN-UHFFFAOYSA-N,-1.022,210.80652,-32.88885,394.77682,5.08384,-796.34277,-0.17749,-0.11197,-796.37733,-0.1815,-0.12966,1133.283113335,-3687.91497,-0.23641,-0.20178
7257,7406,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,QTKGTQXVHDFKTI-UHFFFAOYSA-N,-0.855,240.39127,-38.82753,440.50404,5.45911,-847.38827,-0.14082,-0.09692,-847.42903,-0.15265,-0.11538,1375.148074924,-868.35392,-0.21722,-0.1399
7258,7407,c1c(O)ccc(c12)cc3c(c2)cc(nn3)O,QUOPONFKOPKOMI-UHFFFAOYSA-N,-2.633,228.38401,-12.97008,423.72681,5.32143,-1066.63634,-0.22178,-0.151,-1066.64444,-0.21524,-0.14957,1358.148561873,-2441.12521,-0.23649,-0.18098
7259,7408,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,QVJIFLQKTHISTP-UHFFFAOYSA-N,-0.8,233.79135,-13.9443,431.03255,5.38138,-1165.77632,-0.2245,-0.15181,-1165.78608,-0.21649,-0.14961,1503.931935749,-796.36828,-0.17146,-0.11646
7260,7409,c1c(F)ccc(c12)cc3c(c2)c(F)c(F)nn3,QWJCRJVFZGPUIR-UHFFFAOYSA-N,-3.862,239.45985,-36.37681,437.95314,5.43818,-847.38863,-0.14501,-0.09735,-847.42616,-0.15587,-0.11416,1379.750991218,-796.35507,-0.18173,-0.11298
7261,7410,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,QWZBPUPEIMKTFS-UHFFFAOYSA-N,-1.222,236.87666,-44.01802,432.27551,5.39159,-847.37535,-0.1435,-0.08757,-847.42119,-0.15071,-0.10568,1387.927982681,-1165.79776,-0.22098,-0.15302
7262,7411,Oc1cccc(c12)c(O)c3c(c2O)ccnn3,QYMQCRPTUFRZIK-UHFFFAOYSA-N,-3.153,329.8527,-44.09916,577.65206,6.58466,-2441.10018,-0.24425,-0.17768,-2441.14399,-0.24124,-0.16684,2926.804168797,-3064.54083,-0.23507,-0.19073
7263,7412,c1c(O)cc(O)c(c12)cc3c(c2O)ccnn3,QZWRZCUQZZXASK-UHFFFAOYSA-N,-3.399,214.47783,-34.66243,399.73336,5.12452,-871.51241,-0.17748,-0.11227,-871.54737,-0.18196,-0.12117,1259.602513894,-792.1148,-0.14917,-0.09097
7264,7413,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,QZYBBEZDAKDHEB-UHFFFAOYSA-N,-4.844,227.45053,-30.73864,417.44682,5.26989,-792.08823,-0.15815,-0.09094,-792.11883,-0.16622,-0.10388,1269.952273111,-947.66169,-0.20288,-0.14276
7265,7414,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,RAHNRVMEODRIRM-UHFFFAOYSA-N,-0.988,219.76149,-44.41436,407.43545,5.18773,-946.65865,-0.16663,-0.11139,-946.70616,-0.1763,-0.12443,1393.353274136,-1021.85136,-0.17086,-0.11174
7266,7415,c1c(N)c(N)cc(c12)c(N)c3c(c2)cc(nn3)N,RAMAEFVWSMKYHJ-UHFFFAOYSA-N,-3.716,216.64787,-30.34527,405.53537,5.17213,-871.52702,-0.17936,-0.12313,-871.55651,-0.18399,-0.12948,1240.689836199,-946.68774,-0.16659,-0.11283
7267,7416,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,RASIOTZWCPDUIM-UHFFFAOYSA-N,-2.796,220.97506,-23.20413,411.73807,5.22304,-759.26884,-0.19937,-0.14238,-759.28674,-0.21243,-0.15263,1074.716542349,-736.79838,-0.15013,-0.09824
7268,7417,Oc1c(O)c(O)cc(c12)cc3c(c2O)c(O)c(nn3)O,RBUIKYMPNZODIL-UHFFFAOYSA-N,-2.993,213.19533,-28.31308,401.20584,5.1366,-796.36641,-0.18255,-0.12039,-796.39307,-0.18835,-0.12931,1106.305964544,-1136.05921,-0.20882,-0.15132
7269,7418,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)cnn3,RBUSLWFONZRXPI-UHFFFAOYSA-N,-2.763,204.14586,-23.66329,384.37576,4.99848,-626.17616,-0.17808,-0.11441,-626.19858,-0.1816,-0.12637,887.331009278,-796.35835,-0.17711,-0.11177
7270,7419,c1cc(N)cc(c12)cc3c(c2N)cc(nn3)N,RCPIOYRBXODJDE-UHFFFAOYSA-N,-3.576,271.88863,-47.23655,492.26434,5.8839,-1136.0468,-0.21008,-0.15492,-1136.0875,-0.22901,-0.15746,1759.772135315,-847.40584,-0.14072,-0.09683
7271,7420,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,RDADWBNCUREZHU-UHFFFAOYSA-N,-2.822,324.39485,-71.72971,599.50969,6.76404,-1701.17078,-0.21936,-0.1675,-1701.23556,-0.23789,-0.17405,3328.02594891,-1066.65416,-0.22107,-0.15025
7272,7421,Oc1ccc(O)c(c12)cc3c(c2O)ccnn3,REJSCZRVGAPOAL-UHFFFAOYSA-N,-3.407,307.39871,-30.67847,526.81607,6.16746,-2441.10568,-0.22956,-0.18006,-2441.13307,-0.23876,-0.17051,3063.243406225,-1165.79418,-0.22374,-0.15108
7273,7422,Nc1cc(N)cc(c12)c(N)c3c(c2N)cc(nn3)N,REPSHHGZFOVNEE-UHFFFAOYSA-N,-4.036,277.1965,-35.15515,492.81448,5.88842,-1817.6884,-0.21174,-0.15925,-1817.72207,-0.23043,-0.15817,2156.950202083,-847.40659,-0.14473,-0.09712
7274,7423,Fc1cc(F)c(F)c(c12)cc3c(c2)c(F)c(F)nn3,RERPHXXCGYJGAE-UHFFFAOYSA-N,-4.544,208.63059,-25.34966,394.48955,5.08148,-721.19856,-0.18899,-0.12113,-721.22281,-0.19326,-0.13355,985.717558118,-847.39311,-0.14329,-0.08743
7275,7424,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,REVSYNZRBJVPOR-UHFFFAOYSA-N,-4.931,222.19214,-41.48621,412.98218,5.23325,-946.66881,-0.17346,-0.10516,-946.71157,-0.18316,-0.1194,1379.334926237,-2441.12782,-0.24477,-0.1767
7276,7425,Nc1c(N)ccc(c12)c(N)c3c(c2N)cc(nn3)N,RFOLLLSGXKMDSQ-UHFFFAOYSA-N,-4.154,215.89278,-31.90763,404.71791,5.16543,-681.48023,-0.17232,-0.10993,-681.51179,-0.17778,-0.12629,984.860032923,-871.52876,-0.17695,-0.11182
7277,7426,Nc1c(N)cc(N)c(c12)cc3c(c2N)c(N)cnn3,RFYVTVOYDVFBGN-UHFFFAOYSA-N,-4.151,322.4384,-44.41856,556.21584,6.40874,-2441.10492,-0.22895,-0.17489,-2441.14741,-0.23948,-0.16761,2969.422510864,-792.10465,-0.15788,-0.09076
7278,7427,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,RHRJWZMUGUCTMP-UHFFFAOYSA-N,-0.928,231.77048,-34.77273,427.80923,5.35493,-792.09146,-0.1463,-0.09522,-792.12525,-0.15682,-0.11389,1245.514153854,-946.67696,-0.16622,-0.1108
7279,7428,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)cnn3,RHTHREUYEFFCRL-UHFFFAOYSA-N,-2.933,220.44716,-14.99738,409.7498,5.20672,-967.47561,-0.20564,-0.1414,-967.48591,-0.21363,-0.14346,1246.362860804,-871.54236,-0.17907,-0.12248
7280,7429,c1ccc(N)c(c12)c(N)c3c(c2N)c(N)cnn3,RHXRUIZGHNXTKE-UHFFFAOYSA-N,-3.598,218.15427,-23.94672,405.50655,5.1719,-759.26453,-0.19608,-0.13617,-759.2842,-0.21617,-0.14423,1096.217639255,-759.28106,-0.2006,-0.14203
7281,7430,Oc1cc(O)c(O)c(c12)cc3c(c2O)c(O)cnn3,RIQRAGIFWDNLET-UHFFFAOYSA-N,-2.769,216.12984,-36.43662,403.04845,5.15172,-871.50551,-0.17704,-0.10882,-871.54289,-0.18286,-0.12609,1252.152623322,-796.38068,-0.1823,-0.11992
7282,7431,c1c(O)cc(O)c(c12)c(O)c3c(c2)cc(nn3)O,RIWIZSUNJAXPOD-UHFFFAOYSA-N,-3.004,217.35642,-40.68006,406.7465,5.18207,-871.51187,-0.17333,-0.1148,-871.55372,-0.18139,-0.13005,1237.767096215,-626.18707,-0.17778,-0.11429
7283,7432,c1cccc(c12)cc3c(c2)c(cnn3)C(=O)O,RJAYHTVYCUDSKY-UHFFFAOYSA-N,-3.497,223.90437,-35.2975,416.28138,5.26032,-736.77969,-0.17138,-0.10574,-736.814,-0.17621,-0.12251,1106.619038238,-1136.06867,-0.21114,-0.15421
7284,7433,c1c(O)ccc(c12)c(O)c3c(c2)cc(nn3)O,RJJLQTSMOGRYMI-UHFFFAOYSA-N,-3.295,215.20358,-12.85088,403.37328,5.15439,-868.34431,-0.21338,-0.14282,-868.35291,-0.21072,-0.14685,1112.756054813,-1701.20194,-0.22008,-0.16653
7285,7434,c1cccc(c12)cc3c(c2N)ccnn3,RKUQKVLJJMSKQG-UHFFFAOYSA-N,-2.748,221.40359,-13.44926,412.5165,5.22943,-967.48762,-0.21763,-0.14491,-967.49633,-0.21355,-0.14606,1236.201960908,-2441.13369,-0.2307,-0.17909
7286,7435,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,RKZBHXUIONSCNT-UHFFFAOYSA-N,-2.823,360.08137,-39.84494,645.27532,7.13963,-3064.51273,-0.26965,-0.20075,-3064.55117,-0.25064,-0.18032,3925.3359501,-1817.71023,-0.21289,-0.1586
7287,7436,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,RLIBSIAEMLBAHH-UHFFFAOYSA-N,-2.162,234.88214,-34.47919,427.81684,5.35499,-847.38146,-0.14353,-0.08654,-847.4168,-0.1518,-0.10208,1407.867282526,-721.21296,-0.18873,-0.12085
7288,7437,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,RLPISDFVMGQBCO-UHFFFAOYSA-N,-1.113,210.22749,-26.02215,393.63346,5.07446,-796.35392,-0.17457,-0.12441,-796.37844,-0.18024,-0.13179,1136.196362045,-946.68808,-0.17295,-0.10463
7289,7438,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,RLTFYZGOHSAOCP-UHFFFAOYSA-N,-1.585,214.68964,-14.64218,400.94852,5.13449,-868.33742,-0.20707,-0.13622,-868.34748,-0.21361,-0.14006,1116.248108777,-681.49387,-0.17218,-0.10988
7290,7439,c1ccc(O)c(c12)cc3c(c2)cc(nn3)O,RMNLAZVMPWWQIO-UHFFFAOYSA-N,-3.142,271.75577,-48.74748,493.01674,5.89008,-1136.0428,-0.20679,-0.15061,-1136.08586,-0.22646,-0.15395,1766.437891844,-2441.13266,-0.23013,-0.17395
7291,7440,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)cnn3,RMSVWZDQVHYFFQ-UHFFFAOYSA-N,-2.91,232.53783,-38.20059,429.63745,5.36994,-792.08755,-0.14142,-0.09922,-792.12714,-0.15408,-0.11719,1238.523534938,-792.10807,-0.14629,-0.09517
7292,7441,Nc1cc(N)cc(c12)cc3c(c2)ccnn3,RNAMRTDNVZQILZ-UHFFFAOYSA-N,-3.148,346.85201,-32.01905,567.04198,6.49758,-3064.49101,-0.24463,-0.20174,-3064.52096,-0.24755,-0.19225,4215.418959975,-967.49076,-0.20694,-0.14086
7293,7442,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,RNHMQXKMQMDZNL-UHFFFAOYSA-N,-1.088,225.96768,-32.98917,421.70151,5.30481,-736.79287,-0.15143,-0.09849,-736.82464,-0.16238,-0.11652,1103.840843765,-759.27638,-0.19726,-0.13595
7294,7443,Nc1ccc(N)c(c12)c(N)c3c(c2)cc(nn3)N,RNSWNGFFTOLFBC-UHFFFAOYSA-N,-3.725,240.16566,-42.88995,440.20087,5.45663,-847.38205,-0.14709,-0.09895,-847.42549,-0.15772,-0.1184,1369.12307861,-871.5206,-0.17659,-0.10858
7295,7444,Fc1c(F)c(F)cc(c12)cc3c(c2F)ccnn3,ROFVMPZLJJTNNL-UHFFFAOYSA-N,-4.248,345.2246,-32.82661,601.91564,6.78379,-3064.49941,-0.23237,-0.19561,-3064.52871,-0.23823,-0.18384,4166.278346786,-871.52671,-0.173,-0.11453
7296,7445,c1cccc(c12)cc3c(c2C(=O)O)ccnn3,ROILYHQNTKLHTP-UHFFFAOYSA-N,-3.207,242.0926,-40.4066,444.87349,5.49497,-847.3965,-0.14953,-0.09267,-847.43861,-0.16083,-0.11197,1360.202155922,-736.79683,-0.17109,-0.10563
7297,7446,Oc1c(O)c(O)cc(c12)cc3c(c2O)ccnn3,ROUQIBHMLAWRPR-UHFFFAOYSA-N,-2.975,207.98367,-28.07265,392.23443,5.06298,-721.18627,-0.18436,-0.11839,-721.21436,-0.18929,-0.13209,991.173089656,-868.35708,-0.21288,-0.1424
7298,7447,Oc1cc(O)cc(c12)cc3c(c2O)cc(nn3)O,RQCZGMMBBMKXLM-UHFFFAOYSA-N,-3.009,391.85686,-49.02326,650.48373,7.18237,-3687.89768,-0.25957,-0.20752,-3687.94709,-0.25708,-0.19415,5149.174632039,-967.50346,-0.21705,-0.14436
7299,7448,c1c(N)c(N)c(N)c(c12)cc3c(c2)ccnn3,RQJHXPKCWYAHLM-UHFFFAOYSA-N,-3.531,290.73584,-54.74894,512.30645,6.04838,-1324.42626,-0.21306,-0.15992,-1324.47458,-0.23093,-0.16453,2231.647560167,-3064.54804,-0.26825,-0.19925
7300,7449,c1ccc(F)c(c12)cc3c(c2F)cc(F)nn3,RRNVUQAMVYDQEW-UHFFFAOYSA-N,-3.737,335.49039,-45.72583,586.31745,6.65577,-2441.09253,-0.23998,-0.17677,-2441.14033,-0.23729,-0.16432,2901.985641747,-847.39881,-0.1434,-0.0864
7301,7450,c1cc(F)cc(c12)cc3c(c2F)c(F)c(F)nn3,RROGCYHRXBMNGS-UHFFFAOYSA-N,-4.341,215.71409,-14.971,403.4243,5.15481,-868.33483,-0.20202,-0.13737,-868.34538,-0.21361,-0.14096,1106.723243138,-796.36995,-0.17422,-0.12387
7302,7451,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,RRQODFMRXPBXPM-UHFFFAOYSA-N,-1.024,390.31793,-48.26781,629.47712,7.00998,-3687.87661,-0.2522,-0.21199,-3687.9244,-0.25004,-0.20019,5313.150488883,-868.35051,-0.20827,-0.13582
7303,7452,Nc1ccc(N)c(c12)c(N)c3c(c2N)c(N)cnn3,RSOJHKPMLPCOCM-UHFFFAOYSA-N,-4.242,323.67042,-45.92864,573.62327,6.5516,-2441.07905,-0.22256,-0.17589,-2441.12531,-0.23193,-0.16897,3018.629514903,-1136.06445,-0.20779,-0.14997
7304,7453,Oc1ccc(O)c(c12)c(O)c3c(c2)ccnn3,RTCSOGRPGBPRGT-UHFFFAOYSA-N,-3.5,345.34362,-38.66418,586.33763,6.65594,-3064.49256,-0.25146,-0.19628,-3064.53103,-0.24996,-0.18675,4116.821824254,-792.10487,-0.14128,-0.09912
7305,7454,c1c(F)ccc(c12)cc3c(c2F)c(F)cnn3,RTLCKUMCJRXZMV-UHFFFAOYSA-N,-3.734,226.89534,-13.2935,420.89189,5.29816,-1066.63638,-0.21855,-0.15178,-1066.64508,-0.2126,-0.15128,1369.661646775,-3064.52506,-0.24551,-0.20055
7306,7455,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)cc(nn3)C(=O)O,RTPSLETYQDPMQO-UHFFFAOYSA-N,-2.878,225.78723,-14.20204,416.70337,5.26379,-1066.62155,-0.20922,-0.14533,-1066.63168,-0.2138,-0.14667,1389.67492971,-736.80964,-0.15134,-0.09845
7307,7456,c1cc(N)cc(c12)c(N)c3c(c2N)cc(nn3)N,RTRMSEVOGDRXOE-UHFFFAOYSA-N,-3.549,243.69984,-41.35062,440.94476,5.46273,-902.67165,-0.1418,-0.09965,-902.71202,-0.14983,-0.11484,1538.74485489,-847.39959,-0.1468,-0.09886
7308,7457,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,RTVFTAXWMOLNLX-UHFFFAOYSA-N,-0.748,246.94106,-46.76018,449.16908,5.53023,-902.68404,-0.14613,-0.08684,-902.73351,-0.15649,-0.10522,1510.398725193,-3064.53376,-0.23315,-0.19426
7309,7458,c1cc(N)cc(c12)c(N)c3c(c2)cc(nn3)N,RULHHZVONHJSGA-UHFFFAOYSA-N,-3.602,285.75768,-54.31138,504.12271,5.98122,-1324.42299,-0.21996,-0.16564,-1324.47098,-0.23559,-0.1664,2239.409546416,-847.41481,-0.14929,-0.09262
7310,7459,Nc1cc(N)c(N)c(c12)cc3c(c2N)cc(nn3)N,RUTVLEBBKXPAOT-UHFFFAOYSA-N,-4.017,231.30593,-36.83529,427.05696,5.34876,-792.09851,-0.15409,-0.0923,-792.13595,-0.1642,-0.10746,1248.468692403,-721.20067,-0.18494,-0.1181
7311,7460,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,RUUSMTXXOAZVSJ-UHFFFAOYSA-N,-0.89,375.16785,-36.60142,624.91588,6.97254,-3687.89157,-0.25219,-0.2095,-3687.92505,-0.25016,-0.19565,5325.190250131,-3687.93838,-0.25986,-0.2061
7312,7461,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)cc(nn3)N,RUYHVAUVKFNTML-UHFFFAOYSA-N,-4.032,232.90527,-13.26825,429.40128,5.368,-1165.77941,-0.22146,-0.15386,-1165.78845,-0.21421,-0.15234,1512.88318882,-1324.44981,-0.21431,-0.15934
7313,7462,c1cc(O)c(O)c(c12)cc3c(c2)ccnn3,RVCLITFGIJWVHF-UHFFFAOYSA-N,-3.175,284.32236,-54.17617,533.65922,6.22362,-1324.40997,-0.20938,-0.15475,-1324.45915,-0.23056,-0.16121,2308.043217965,-2441.11982,-0.24038,-0.17578
7314,7463,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,RVIONRUXVHRGNI-UHFFFAOYSA-N,-0.804,228.27599,-13.63836,423.53937,5.31989,-1066.63952,-0.22155,-0.15014,-1066.64843,-0.21548,-0.14959,1365.208293147,-868.34856,-0.20328,-0.13689
7315,7464,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)c(cnn3)C(=O)O,RWAQGZNNELDNSZ-UHFFFAOYSA-N,-3.068,212.20966,-27.34505,394.73927,5.08353,-871.51723,-0.18079,-0.11697,-871.54441,-0.18177,-0.12354,1277.904618966,-3687.91591,-0.25286,-0.21057
7316,7465,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,RXMHDTLQUFWAKN-UHFFFAOYSA-N,-1.069,221.37016,-13.38128,412.09527,5.22597,-967.48802,-0.21781,-0.14393,-967.4967,-0.21375,-0.14514,1238.175278643,-2441.1068,-0.22369,-0.17492
7317,7466,c1c(F)c(F)cc(c12)cc3c(c2F)ccnn3,RXTWTCCIXBCCCS-UHFFFAOYSA-N,-3.864,231.62553,-38.66552,428.05737,5.35697,-792.08806,-0.15594,-0.09433,-792.12963,-0.16825,-0.10958,1236.891121863,-3064.52672,-0.25183,-0.19513
7318,7467,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,RYFTUUDLGLMLHJ-UHFFFAOYSA-N,-0.807,437.05025,-43.22473,683.91397,7.45673,-4934.66223,-0.26718,-0.22319,-4934.70447,-0.26332,-0.21039,8010.735762514,-1066.6538,-0.2178,-0.15106
7319,7468,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,RYRKJQVVAILYID-UHFFFAOYSA-N,-1.228,213.05649,-39.55733,399.66788,5.12398,-796.34129,-0.17884,-0.11033,-796.38256,-0.18486,-0.12655,1117.580015273,-1066.6393,-0.21038,-0.14461
7320,7469,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,RZEACLBDLMIPET-UHFFFAOYSA-N,-1.01,210.34797,-15.99081,396.87006,5.10102,-769.18707,-0.19793,-0.13451,-769.1989,-0.21146,-0.13939,983.083294203,-902.69131,-0.14145,-0.09935
7321,7470,Fc1cc(F)c(F)c(c12)cc3c(c2F)cc(F)nn3,RZGHLMBJXASODW-UHFFFAOYSA-N,-4.555,217.01895,-33.09593,405.39428,5.17098,-871.5135,-0.17712,-0.11376,-871.54606,-0.18398,-0.12628,1248.825965786,-902.70493,-0.14579,-0.08667
7322,7471,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)ccnn3,RZQOFELLLWYTGU-UHFFFAOYSA-N,-4.525,269.81916,-46.21087,488.77378,5.85525,-1136.03159,-0.20855,-0.14814,-1136.07313,-0.22265,-0.15525,1829.839105562,-1324.44675,-0.22084,-0.16482
7323,7472,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)ccnn3,RZQOZKJBYHKORK-UHFFFAOYSA-N,-4.296,268.32263,-47.98047,484.39371,5.81931,-1136.03154,-0.2037,-0.14773,-1136.07588,-0.22626,-0.1523,1824.191524309,-792.11637,-0.15386,-0.09213
7324,7473,Nc1c(N)c(N)cc(c12)cc3c(c2N)c(N)c(nn3)N,SADVMPMTQPSMGK-UHFFFAOYSA-N,-4.036,216.37438,-13.90152,406.05932,5.17643,-868.34532,-0.21488,-0.14194,-868.35493,-0.21159,-0.14491,1101.665531912,-3687.93162,-0.25293,-0.20806
7325,7474,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,SAMIKTLXKFAEEQ-UHFFFAOYSA-N,-3.01,384.40617,-42.72725,646.16302,7.14691,-3687.89106,-0.26067,-0.20932,-3687.93331,-0.2527,-0.19054,5200.647123686,-1165.79727,-0.22062,-0.15307
7326,7475,Nc1cccc(c12)c(N)c3c(c2)c(N)c(nn3)N,SAXTXJNZLZYBNZ-UHFFFAOYSA-N,-3.724,218.87265,-31.40067,406.19208,5.17752,-946.66749,-0.17323,-0.11794,-946.69908,-0.17651,-0.12709,1398.111332524,-1324.43366,-0.21064,-0.15416
7327,7476,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,SAZQKCKSRPCXGK-UHFFFAOYSA-N,-0.804,233.2433,-36.77581,431.51454,5.38534,-792.09675,-0.14938,-0.09042,-792.13282,-0.16213,-0.10997,1234.506124151,-1066.65739,-0.22071,-0.14932
7328,7477,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)cc(F)nn3,SBTUXCWWLAEWNS-UHFFFAOYSA-N,-4.897,217.54919,-37.1929,406.50266,5.18007,-871.51653,-0.18003,-0.10741,-871.55433,-0.18859,-0.11945,1238.072624437,-871.5333,-0.18026,-0.11647
7329,7478,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,SBVWFQOLNYANSK-UHFFFAOYSA-N,-3.073,237.28042,-45.18994,433.74841,5.40367,-847.37896,-0.15262,-0.08928,-847.42685,-0.16117,-0.10679,1381.48504171,-967.50373,-0.21719,-0.14342
7330,7479,Fc1cc(F)cc(c12)c(F)c3c(c2)c(F)c(F)nn3,SBXQCHWMTMDZTQ-UHFFFAOYSA-N,-4.479,334.57719,-73.59565,607.71015,6.83134,-1701.18598,-0.21512,-0.16506,-1701.25247,-0.23673,-0.17082,3215.798531917,-792.10634,-0.15567,-0.09411
7331,7480,c1ccc(O)c(c12)c(O)c3c(c2O)c(O)cnn3,SCILKWPLPXFXAI-UHFFFAOYSA-N,-2.898,374.26047,-45.34077,633.21886,7.04068,-3687.88331,-0.25645,-0.20789,-3687.92889,-0.25581,-0.19516,5324.452719761,-4934.71214,-0.26756,-0.22179
7332,7481,c1c(F)ccc(c12)cc3c(c2F)c(F)c(F)nn3,SCKOXNZPYLJUIQ-UHFFFAOYSA-N,-4.239,373.4466,-52.69816,665.90913,7.30897,-3064.51199,-0.26956,-0.19868,-3064.56531,-0.2529,-0.17923,3882.640784454,-796.35754,-0.17854,-0.11007
7333,7482,c1cc(N)cc(c12)cc3c(c2N)c(N)c(nn3)N,SEFIZPSVJVSKQV-UHFFFAOYSA-N,-3.734,213.80946,-26.48227,398.08099,5.11096,-871.51063,-0.17382,-0.12273,-871.53702,-0.17672,-0.13027,1267.936114106,-769.19913,-0.19921,-0.13409
7334,7483,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,SELSBQUNSNWGON-UHFFFAOYSA-N,-0.759,246.96014,-38.64256,449.27341,5.53108,-902.68495,-0.13584,-0.09223,-902.72584,-0.14762,-0.10999,1522.298656856,-871.52905,-0.1767,-0.11334
7335,7484,Oc1ccc(O)c(c12)cc3c(c2)c(O)cnn3,SEMQEDCAWLJOEE-UHFFFAOYSA-N,-3.404,309.92602,-64.30828,542.24833,6.29411,-1512.80146,-0.21554,-0.16013,-1512.85984,-0.23468,-0.16648,2707.963858743,-1136.05394,-0.2096,-0.14743
7336,7485,Fc1cc(F)cc(c12)cc3c(c2)ccnn3,SFHSVBNKMFKLPA-UHFFFAOYSA-N,-3.732,224.26901,-44.96141,414.3595,5.24455,-1021.83112,-0.16677,-0.11005,-1021.87876,-0.17348,-0.12164,1533.547007332,-1136.05368,-0.20451,-0.14704
7337,7486,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)ccnn3,SFIZGXZTPCAXLM-UHFFFAOYSA-N,-2.984,329.08041,-46.46189,588.99595,6.67776,-2441.08852,-0.22893,-0.17584,-2441.1358,-0.23715,-0.16914,2955.778258814,-868.35851,-0.21431,-0.14147
7338,7487,c1cccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,SGFSAWXRYWXPDO-UHFFFAOYSA-N,-2.833,228.11996,-12.63835,423.16385,5.31681,-1066.63775,-0.22241,-0.15018,-1066.64573,-0.21588,-0.14951,1358.58466906,-3687.93171,-0.26101,-0.20776
7339,7488,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,SGIYDXMBCDMCDF-UHFFFAOYSA-N,-2.908,290.95119,-56.46796,534.42435,6.2299,-1324.42116,-0.20554,-0.15647,-1324.47203,-0.22899,-0.16017,2234.569511455,-946.68608,-0.17263,-0.11744
7340,7489,c1c(F)ccc(c12)cc3c(c2F)cc(F)nn3,SGVCUKXEBNLIDA-UHFFFAOYSA-N,-3.946,342.89581,-38.30453,600.36222,6.77104,-3064.49217,-0.22939,-0.18647,-3064.52818,-0.23614,-0.17685,4145.45778885,-792.11421,-0.14954,-0.09039
7341,7490,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,SHGSHTXACSQLNN-UHFFFAOYSA-N,-0.702,207.04953,-24.63448,391.28091,5.05515,-721.197,-0.18642,-0.12223,-721.21992,-0.19126,-0.13325,996.42089334,-871.53219,-0.17957,-0.10695
7342,7491,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)ccnn3,SITYNAUCJLTQLL-UHFFFAOYSA-N,-2.716,272.33189,-47.45787,493.62639,5.89508,-1136.04436,-0.20981,-0.15139,-1136.08582,-0.22507,-0.15612,1759.906182225,-847.39711,-0.15231,-0.08912
7343,7492,c1c(N)cc(N)c(c12)c(N)c3c(c2)cc(nn3)N,SKNBGWICFIGNPX-UHFFFAOYSA-N,-3.767,312.80375,-64.42917,557.7104,6.421,-1512.80136,-0.21798,-0.16196,-1512.85928,-0.23417,-0.1679,2722.637966423,-1701.21802,-0.21591,-0.16413
7344,7493,c1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)cnn3,SKVCDDFPHYXVFR-UHFFFAOYSA-N,-3.024,247.34622,-35.86481,454.582,5.57465,-947.65398,-0.20288,-0.14429,-947.68582,-0.22086,-0.14903,1412.929292029,-3687.92281,-0.25654,-0.20664
7345,7494,Nc1c(N)c(N)cc(c12)cc3c(c2N)c(N)cnn3,SLCVKUPJETWCQB-UHFFFAOYSA-N,-4.156,290.18099,-52.44675,515.74736,6.07662,-1324.42545,-0.21132,-0.16194,-1324.47237,-0.23089,-0.16736,2237.370574448,-3064.54664,-0.2683,-0.19722
7346,7495,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,SLMGLNOHUVYXLJ-UHFFFAOYSA-N,-2.231,344.09548,-34.77592,603.11302,6.79361,-3064.49314,-0.22935,-0.19541,-3064.52646,-0.23268,-0.18299,4169.981539956,-871.52667,-0.17328,-0.12223
7347,7496,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,SMDZKHSFMOTWGW-UHFFFAOYSA-N,-0.789,267.21635,-43.36531,478.77674,5.77321,-1136.03777,-0.20691,-0.15241,-1136.07544,-0.22645,-0.16071,1826.401753372,-902.70376,-0.13569,-0.0921
7348,7497,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,SMKKZDLISCKCKJ-UHFFFAOYSA-N,-0.961,225.14218,-14.25904,415.48993,5.25383,-1066.63063,-0.21388,-0.14427,-1066.64062,-0.21444,-0.14589,1391.241927811,-1512.82895,-0.21681,-0.1594
7349,7498,c1cc(O)c(O)c(c12)c(O)c3c(c2O)ccnn3,SNDYBKMVWUCHSY-UHFFFAOYSA-N,-2.918,261.17293,-42.74946,494.63097,5.90332,-1136.03321,-0.20071,-0.15407,-1136.07071,-0.22699,-0.15851,1861.241037296,-1021.8501,-0.16609,-0.10947
7350,7499,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)cc(nn3)N,SNKREMCZUFLQJA-UHFFFAOYSA-N,-4.125,270.84444,-44.13223,490.29688,5.86775,-1136.04252,-0.21125,-0.15699,-1136.08039,-0.22518,-0.16294,1789.831002592,-2441.11593,-0.22998,-0.17495
7351,7500,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,SNPULKZOMQBCMW-UHFFFAOYSA-N,-3.054,235.73159,-14.08063,429.85678,5.37174,-1264.91127,-0.22009,-0.15152,-1264.92055,-0.21626,-0.14982,1687.411009126,-1066.65474,-0.22168,-0.14948
7352,7501,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)c(nn3)O,SOBIJLJYCZCRAU-UHFFFAOYSA-N,-3.037,394.39856,-44.27054,689.74779,7.5046,-3687.90777,-0.25172,-0.20586,-3687.95205,-0.24416,-0.18703,5021.433739135,-1324.44568,-0.20627,-0.15577
7353,7502,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,SOESTQJCNPRQBK-UHFFFAOYSA-N,-1.101,222.38166,-14.765,415.11576,5.25076,-967.48632,-0.21764,-0.14624,-967.49724,-0.21239,-0.14743,1231.508446633,-3064.52577,-0.23022,-0.18512
7354,7503,c1c(F)c(F)c(F)c(c12)cc3c(c2F)cc(F)nn3,SPELGUYHJBRHGD-UHFFFAOYSA-N,-4.624,230.34737,-42.11054,423.90211,5.32287,-792.07972,-0.16095,-0.10069,-792.12233,-0.16895,-0.11903,1242.007379232,-721.21018,-0.18594,-0.12193
7355,7504,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,SPMJLUKJAQOWIH-UHFFFAOYSA-N,-3.154,220.16986,-27.64054,406.81685,5.18265,-736.78672,-0.16377,-0.09775,-736.81404,-0.17261,-0.10831,1139.002461881,-1136.06573,-0.21106,-0.15068
7356,7505,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)ccnn3,SQAWYZSTIOYDNA-UHFFFAOYSA-N,-0.968,219.70992,-38.69396,407.47619,5.18806,-946.65697,-0.17369,-0.11216,-946.69605,-0.17667,-0.12754,1392.977397582,-1512.83078,-0.21886,-0.16099
7357,7506,c1cccc(c12)cc3c(c2O)cc(nn3)O,SQSQASHFZXYSKV-UHFFFAOYSA-N,-3.234,219.00809,-36.88509,410.21339,5.21053,-871.51281,-0.17997,-0.11475,-871.54971,-0.18574,-0.12902,1222.220891875,-947.67203,-0.20399,-0.14382
7358,7507,c1cc(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,SREDBRMRZFVGER-UHFFFAOYSA-N,-2.847,216.20116,-35.29391,405.02015,5.16791,-681.48457,-0.17078,-0.10005,-681.52127,-0.18278,-0.11331,982.314113666,-1324.44961,-0.21231,-0.16125
7359,7508,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,SSMMQHBEZVOVRG-UHFFFAOYSA-N,-3.014,221.09642,-15.06394,411.78172,5.2234,-967.48553,-0.21408,-0.14664,-967.49717,-0.20936,-0.14864,1244.200487076,-3064.52828,-0.23003,-0.19409
7360,7509,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)ccnn3,STAJSYSUFFASQI-UHFFFAOYSA-N,-3.013,229.45471,-38.20686,422.2322,5.30916,-792.07484,-0.1585,-0.10215,-792.11421,-0.16426,-0.11984,1246.455407774,-1136.05876,-0.20792,-0.15182
7361,7510,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,STPYELUQSDXUIA-UHFFFAOYSA-N,-3.159,417.76026,-42.02944,678.22649,7.41005,-4311.29308,-0.26776,-0.22013,-4311.33485,-0.25814,-0.20242,6459.785293706,-1066.64816,-0.2149,-0.14347
7362,7511,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,STXQYMBYPHTAOR-UHFFFAOYSA-N,-0.891,215.46514,-29.55248,401.80507,5.14152,-871.5178,-0.17547,-0.11601,-871.54751,-0.18162,-0.12377,1256.591673248,-1136.0536,-0.20209,-0.15358
7363,7512,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,SUSXWPQABWWJGA-UHFFFAOYSA-N,-2.91,274.84734,-48.17749,499.8664,5.94629,-1136.04475,-0.20949,-0.15242,-1136.08754,-0.22637,-0.1545,1754.695616367,-1136.06446,-0.21231,-0.15622
7364,7513,c1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)cnn3,SWDCMSZCWSNBQJ-UHFFFAOYSA-N,-4.301,215.26747,-15.7379,402.84256,5.15004,-868.32947,-0.20187,-0.13772,-868.34142,-0.21172,-0.14182,1117.861719102,-1264.92871,-0.22084,-0.15072
7365,7514,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,SWZNVBALCBRSHD-UHFFFAOYSA-N,-2.846,213.87033,-30.90643,402.4881,5.14713,-796.35285,-0.18004,-0.11936,-796.38386,-0.18515,-0.1326,1100.186388651,-3687.95091,-0.25226,-0.20409
7366,7515,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,SXSYSSYYWSXTIR-UHFFFAOYSA-N,-2.978,227.57028,-15.03749,422.14334,5.30843,-1066.63089,-0.2177,-0.15103,-1066.64234,-0.21152,-0.15047,1371.136210846,-967.50303,-0.2169,-0.14555
7367,7516,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)cnn3,SXXYVCAUFGPRKR-UHFFFAOYSA-N,-4.664,212.85509,-14.8927,396.63294,5.09907,-868.32649,-0.20316,-0.13828,-868.33747,-0.20862,-0.14395,1138.371585308,-792.0967,-0.16058,-0.10047
7368,7517,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,SYBBQLLQDJOCAV-UHFFFAOYSA-N,-0.701,210.87796,-29.51452,395.63859,5.09091,-796.34875,-0.17537,-0.11797,-796.37791,-0.18162,-0.1285,1126.755752774,-736.80286,-0.16333,-0.09746
7369,7518,Fc1c(F)ccc(c12)c(F)c3c(c2)cc(F)nn3,SYKNZTAUGWFKLA-UHFFFAOYSA-N,-4.249,225.16116,-28.64907,421.82359,5.30581,-759.26927,-0.19773,-0.13521,-759.29309,-0.2136,-0.14133,1052.307885702,-946.67471,-0.17306,-0.11175
7370,7519,c1c(N)c(N)c(N)c(c12)cc3c(c2N)ccnn3,SZJLKIPTGUOISQ-UHFFFAOYSA-N,-3.721,231.72917,-43.18832,428.40561,5.35983,-792.09276,-0.15265,-0.09025,-792.13754,-0.16431,-0.10722,1242.855782805,-871.52863,-0.1796,-0.11442
7371,7520,c1cccc(c12)c(N)c3c(c2N)c(N)cnn3,SZXXBZVBUQAJJS-UHFFFAOYSA-N,-3.578,224.17903,-34.22584,414.36255,5.24458,-1021.83795,-0.16392,-0.11747,-1021.87305,-0.17102,-0.12385,1536.037701951,-681.49878,-0.17247,-0.09996
7372,7521,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)ccnn3,SZZJCVQJOQGCHF-UHFFFAOYSA-N,-2.898,242.39757,-12.97901,441.16993,5.46458,-1364.06295,-0.22565,-0.15934,-1364.07086,-0.21652,-0.155,1826.918679841,-967.50229,-0.21347,-0.14598
7373,7522,Oc1c(O)c(O)cc(c12)cc3c(c2)cc(nn3)O,TTXOUEAKIAETDF-UHFFFAOYSA-N,-2.975,294.42317,-57.4726,526.11772,6.16173,-1324.42596,-0.20973,-0.15709,-1324.47867,-0.22999,-0.15933,2206.044594042,-792.09254,-0.15807,-0.10195
7374,7523,c1c(N)ccc(c12)cc3c(c2)c(N)cnn3,TUOPYRDFRLVKPL-UHFFFAOYSA-N,-3.173,239.55082,-41.37947,439.10325,5.44762,-847.38031,-0.14095,-0.09708,-847.42468,-0.15038,-0.11764,1371.155408762,-4311.34151,-0.26778,-0.21829
7375,7524,Fc1ccc(F)c(c12)c(F)c3c(c2)cc(F)nn3,TVDLLFGRTGZKTG-UHFFFAOYSA-N,-4.227,203.41261,-15.83826,385.23553,5.00554,-670.03293,-0.19459,-0.12981,-670.04475,-0.20875,-0.13751,878.085654026,-871.53447,-0.17503,-0.11543
7376,7525,Nc1c(N)c(N)cc(c12)cc3c(c2N)ccnn3,TVDZSLMGHRXZRW-UHFFFAOYSA-N,-3.737,246.44218,-38.81721,447.95998,5.5203,-902.6817,-0.12968,-0.09545,-902.72285,-0.14083,-0.11427,1522.585371118,-1136.06669,-0.21043,-0.15163
7377,7526,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,TVGHAOICMXPQOJ-UHFFFAOYSA-N,-0.725,335.58851,-75.93269,602.32205,6.78712,-1701.18069,-0.21971,-0.16743,-1701.24931,-0.23728,-0.17062,3217.311026182,-868.34372,-0.20293,-0.13728
7378,7527,c1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)cnn3,TVHCFGJRTKUASD-UHFFFAOYSA-N,-2.937,226.69378,-13.21746,419.46378,5.28644,-1066.63453,-0.21881,-0.14828,-1066.6431,-0.21393,-0.1486,1380.008703822,-796.36849,-0.1797,-0.11904
7379,7528,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,TVILXVKQQYYUMT-UHFFFAOYSA-N,-2.81,443.63824,-47.58591,716.92605,7.72765,-4934.66373,-0.26872,-0.22635,-4934.71165,-0.26144,-0.21259,7988.253690297,-1066.64974,-0.21691,-0.15017
7380,7529,Fc1c(F)ccc(c12)c(F)c3c(c2)ccnn3,TVSOHJVQMFJUBL-UHFFFAOYSA-N,-3.607,380.12343,-39.78028,641.15575,7.10582,-3687.89614,-0.24333,-0.20904,-3687.93416,-0.24372,-0.19371,5265.747479813,-868.34263,-0.20455,-0.13765
7381,7530,c1cc(O)c(O)c(c12)cc3c(c2)cc(nn3)O,TWCZLXHCGWFYCF-UHFFFAOYSA-N,-2.976,221.17965,-14.84768,411.08188,5.21765,-967.48271,-0.20971,-0.14141,-967.49296,-0.21525,-0.14371,1243.563590495,-796.3644,-0.17483,-0.11753
7382,7531,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)cc(F)nn3,TXRMLSWKROYGDR-UHFFFAOYSA-N,-4.514,270.07002,-45.08846,488.95443,5.85674,-1136.0451,-0.20572,-0.15153,-1136.08372,-0.22718,-0.15596,1809.16671767,-759.28272,-0.19881,-0.13474
7383,7532,Fc1cccc(c12)c(F)c3c(c2F)ccnn3,TXRRYOYPJURKET-UHFFFAOYSA-N,-3.821,218.30145,-45.47199,407.72874,5.19014,-871.49625,-0.17227,-0.10831,-871.54499,-0.17981,-0.12538,1239.449295755,-792.11034,-0.15252,-0.09004
7384,7533,c1c(O)ccc(c12)c(O)c3c(c2O)ccnn3,TXWWQAGYYRXBML-UHFFFAOYSA-N,-3.428,217.04914,-14.996,407.80077,5.19073,-868.33904,-0.21476,-0.14198,-868.35001,-0.21166,-0.14412,1095.866805651,-1021.85588,-0.16339,-0.11673
7385,7534,c1cccc(c12)cc3c(c2)cc(nn3)C(=O)O,TYHIPRMRZGARIS-UHFFFAOYSA-N,-3.354,215.9006,-15.04534,404.08882,5.16026,-868.33391,-0.20588,-0.13758,-868.34418,-0.2144,-0.14056,1107.591753158,-1364.0812,-0.22479,-0.1585
7386,7535,Nc1cc(N)cc(c12)c(N)c3c(c2)c(N)cnn3,TZALCJRRXJZXJQ-UHFFFAOYSA-N,-3.737,232.38813,-45.95648,428.66424,5.36195,-792.0846,-0.16282,-0.09255,-792.13203,-0.17208,-0.10872,1228.917942566,-1324.45063,-0.21045,-0.15627
7387,7536,c1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,TZEFIPXNRKOUJX-UHFFFAOYSA-N,-3.008,231.82911,-12.83961,426.89712,5.34745,-1165.77991,-0.22173,-0.15363,-1165.78776,-0.21475,-0.15159,1516.91045387,-847.39801,-0.14074,-0.09701
7388,7537,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,UACWOKDIKWYLFY-UHFFFAOYSA-N,-4.928,225.88982,-35.69237,421.37691,5.30214,-736.78871,-0.16592,-0.10108,-736.82614,-0.17709,-0.11591,1096.675181686,-670.0437,-0.19585,-0.12949
7389,7538,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,UAIXRPHYIOEQTO-UHFFFAOYSA-N,-3.063,239.85549,-26.83923,440.67906,5.46055,-1194.28776,-0.19899,-0.14099,-1194.31383,-0.22151,-0.14398,1390.980455238,-902.70032,-0.12944,-0.09521
7390,7539,Nc1c(N)cc(N)c(c12)cc3c(c2N)cc(nn3)N,UBECPTOCSIDNJT-UHFFFAOYSA-N,-4.026,229.25896,-35.64798,421.60773,5.30404,-792.08128,-0.14765,-0.1003,-792.11714,-0.15739,-0.11736,1256.093048096,-1701.21329,-0.22047,-0.16652
7391,7540,Fc1cccc(c12)cc3c(c2)ccnn3,UCPLXJCBSQDJBW-UHFFFAOYSA-N,-3.723,289.41436,-55.77758,515.11123,6.0714,-1324.41401,-0.20966,-0.15299,-1324.46553,-0.22998,-0.15976,2266.473792818,-1066.65243,-0.21797,-0.14755
7392,7541,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)cc(nn3)N,UCWRYQIHZHPJDM-UHFFFAOYSA-N,-4.112,216.6755,-29.64849,407.08546,5.18486,-681.48621,-0.16515,-0.10684,-681.51293,-0.17238,-0.12411,984.041468259,-4934.71467,-0.26867,-0.22471
7393,7542,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,UCZZKKRZHXIQTK-UHFFFAOYSA-N,-2.246,288.21733,-56.4864,516.45379,6.08242,-1324.41679,-0.20519,-0.15132,-1324.46845,-0.22811,-0.15692,2284.082784208,-3687.93798,-0.24412,-0.20743
7394,7543,c1c(F)ccc(c12)c(F)c3c(c2F)c(F)c(F)nn3,UENMLGFLPDLAEV-UHFFFAOYSA-N,-4.42,322.48121,-34.70893,564.07866,6.47327,-2441.10541,-0.24178,-0.18047,-2441.13814,-0.23504,-0.17093,2927.930227773,-967.4984,-0.2108,-0.14077
7395,7544,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,UFQPOZDOSVOSCX-UHFFFAOYSA-N,-0.75,238.57338,-42.53521,436.95039,5.42995,-847.38898,-0.15079,-0.0924,-847.43462,-0.16147,-0.10893,1372.426067255,-1136.06596,-0.20687,-0.15096
7396,7545,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,UGBCQFAKPNJOTI-UHFFFAOYSA-N,-0.801,267.12474,-44.20261,481.76923,5.79777,-1136.04183,-0.2002,-0.15129,-1136.08142,-0.22622,-0.15667,1817.486850865,-871.51304,-0.17189,-0.108
7397,7546,Fc1c(F)ccc(c12)c(F)c3c(c2)c(F)cnn3,UGHBQTXAKVGWQW-UHFFFAOYSA-N,-4.182,219.13464,-26.96611,405.24757,5.16977,-736.77999,-0.15563,-0.10678,-736.80619,-0.16226,-0.11985,1139.721469807,-868.35297,-0.21542,-0.14156
7398,7547,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)ccnn3,UGMOHVRCRJKTGO-UHFFFAOYSA-N,-2.933,225.98706,-46.80185,418.75341,5.28061,-1021.8176,-0.1703,-0.11098,-1021.86601,-0.17418,-0.12679,1515.939330992,-868.34852,-0.20739,-0.13711
7399,7548,Oc1cc(O)c(O)c(c12)cc3c(c2)c(O)cnn3,UHPOHHKNWUHFFM-UHFFFAOYSA-N,-3.018,226.42819,-14.07909,419.42141,5.28609,-1066.63202,-0.21688,-0.15064,-1066.64185,-0.21135,-0.15094,1380.363380405,-792.10268,-0.16261,-0.09234
7400,7549,Fc1c(F)ccc(c12)cc3c(c2)cc(F)nn3,UHSRVSUHSBDRIU-UHFFFAOYSA-N,-3.855,215.88372,-15.42438,404.35592,5.16246,-868.33616,-0.2057,-0.13731,-868.34761,-0.21344,-0.1411,1111.250677802,-1165.79774,-0.22094,-0.15285
7401,7550,Fc1c(F)ccc(c12)cc3c(c2)c(F)cnn3,UHYSVKZNMAXODC-UHFFFAOYSA-N,-3.731,294.60637,-56.99688,527.97021,6.17693,-1324.43253,-0.20678,-0.1581,-1324.48322,-0.2309,-0.16115,2182.243832737,-736.80757,-0.1656,-0.10084
7402,7551,c1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)cnn3,UIAOZTBVOPGXEG-UHFFFAOYSA-N,-3.727,310.57793,-63.48963,548.66243,6.34675,-1512.79716,-0.21695,-0.16533,-1512.8542,-0.23315,-0.16945,2730.899821283,-1194.30287,-0.20021,-0.14056
7403,7552,Fc1cc(F)c(F)c(c12)cc3c(c2F)c(F)c(F)nn3,UIKSOANXYWNBAS-UHFFFAOYSA-N,-4.825,231.03916,-14.38312,424.16591,5.32503,-1165.77216,-0.21712,-0.14808,-1165.7817,-0.21635,-0.14748,1530.628667643,-792.09746,-0.14753,-0.10019
7404,7553,c1cc(N)cc(c12)cc3c(c2)c(N)c(nn3)N,UJMJXIXZRHPGAE-UHFFFAOYSA-N,-3.509,241.04828,-40.70682,442.30608,5.4739,-847.39345,-0.14414,-0.09207,-847.43312,-0.15558,-0.11144,1365.44407412,-1324.43857,-0.21033,-0.15225
7405,7554,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,UJTOKEIGSDYWJI-UHFFFAOYSA-N,-2.969,383.74338,-37.86486,606.09506,6.81808,-3687.88336,-0.23624,-0.21093,-3687.9185,-0.23909,-0.2012,5445.759738272,-681.50018,-0.16516,-0.1069
7406,7555,Nc1cc(N)cc(c12)c(N)c3c(c2N)ccnn3,UKPJPHNAXUDBLL-UHFFFAOYSA-N,-3.747,267.999,-43.78631,483.41038,5.81124,-1136.03751,-0.20764,-0.15325,-1136.07622,-0.22779,-0.15848,1822.467615301,-1324.43948,-0.20659,-0.15089
7407,7556,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,UKWXJYPBZPUQTG-UHFFFAOYSA-N,-3.256,246.54706,-21.82142,455.33275,5.58081,-1194.29166,-0.22597,-0.15055,-1194.3105,-0.21591,-0.14616,1346.611930317,-2441.13359,-0.24242,-0.1793
7408,7557,c1ccc(N)c(c12)cc3c(c2)cc(nn3)N,ULTRZQOPXAKFBY-UHFFFAOYSA-N,-3.102,375.26861,-40.898,601.38588,6.77944,-3687.86652,-0.22778,-0.20066,-3687.90606,-0.23483,-0.1925,5482.087971779,-847.40782,-0.15056,-0.09218
7409,7558,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)ccnn3,UMFAAZNCWWWTRH-UHFFFAOYSA-N,-2.848,232.46096,-41.55562,429.22781,5.36657,-792.0952,-0.1558,-0.08738,-792.1385,-0.16877,-0.1039,1233.861306749,-1136.06176,-0.20147,-0.15083
7410,7559,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,UMVKAAQQXBLMQE-UHFFFAOYSA-N,-0.979,220.93417,-30.7063,409.46293,5.20437,-736.79086,-0.16212,-0.09529,-736.82147,-0.17034,-0.10833,1130.298510743,-736.79551,-0.15544,-0.10663
7411,7560,c1cc(N)c(N)c(c12)cc3c(c2N)c(N)c(nn3)N,UNLFYJMZBLNJNI-UHFFFAOYSA-N,-4.142,261.74058,-42.42727,478.89103,5.77415,-1136.03463,-0.20519,-0.15077,-1136.07215,-0.22859,-0.15974,1845.585154402,-1021.83735,-0.16955,-0.1104
7412,7561,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)ccnn3,UNLHXNXYGQPGRZ-UHFFFAOYSA-N,-2.864,239.12878,-39.76801,438.70815,5.44438,-847.39558,-0.14698,-0.08896,-847.43634,-0.15712,-0.10586,1382.837976026,-1066.65036,-0.216,-0.14982
7413,7562,c1ccc(N)c(c12)c(N)c3c(c2N)ccnn3,UOHFXJHKDGCJIQ-UHFFFAOYSA-N,-3.568,208.38867,-34.4313,393.79272,5.07577,-721.18618,-0.18416,-0.11808,-721.22008,-0.19346,-0.13178,985.889380139,-868.35,-0.20679,-0.13681
7414,7563,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)cc(nn3)O,UQLJSSUKZMTCHI-UHFFFAOYSA-N,-2.975,327.66065,-71.67077,573.85435,6.55349,-1701.16371,-0.21548,-0.17076,-1701.22927,-0.23474,-0.17775,3331.090951698,-1324.45606,-0.20787,-0.15748
7415,7564,Fc1c(F)ccc(c12)c(F)c3c(c2F)cc(F)nn3,UQRQGHNCJDPUOL-UHFFFAOYSA-N,-4.416,264.97389,-43.63349,475.87125,5.74937,-1136.03976,-0.21005,-0.15345,-1136.07789,-0.2266,-0.16082,1829.819931144,-1512.82631,-0.21796,-0.16468
7416,7565,c1cc(F)cc(c12)c(F)c3c(c2)c(F)cnn3,UQWVAIHXLAQWIC-UHFFFAOYSA-N,-3.768,364.42344,-45.56617,620.25609,6.9343,-3064.4957,-0.24551,-0.19427,-3064.54166,-0.24446,-0.17987,4006.143170187,-1165.78913,-0.21807,-0.14731
7417,7566,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,URLMCMOVKFCQDP-UHFFFAOYSA-N,-3.11,324.97423,-73.27155,625.13207,6.97432,-1701.17182,-0.21565,-0.16421,-1701.2386,-0.23685,-0.17143,3309.34169502,-847.41188,-0.14404,-0.09206
7418,7567,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,URNPDAHXWOOESP-UHFFFAOYSA-N,-2.931,287.32935,-54.43462,537.27446,6.25329,-1324.41527,-0.20514,-0.15423,-1324.46602,-0.22698,-0.15994,2289.47406104,-3687.9253,-0.2371,-0.20935
7419,7568,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)cnn3,USZJJNPXGXCQSF-UHFFFAOYSA-N,-4.778,215.6892,-13.6022,403.91135,5.15881,-868.33232,-0.21396,-0.14053,-868.34185,-0.21151,-0.14453,1119.937127506,-1136.05946,-0.20877,-0.15268
7420,7569,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)cc(nn3)N,UTDDZDSJSXQNKH-UHFFFAOYSA-N,-4.015,222.85105,-14.21855,416.2477,5.26005,-967.48905,-0.21766,-0.14775,-967.49917,-0.21235,-0.14797,1222.295138197,-1194.3073,-0.2255,-0.14995
7421,7570,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,UTJOYXZNROZGRU-UHFFFAOYSA-N,-0.865,208.43447,-31.1102,393.69796,5.07499,-721.19064,-0.18378,-0.11613,-721.22108,-0.19958,-0.1286,980.073013353,-3687.9076,-0.22888,-0.19922
7422,7571,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,UTOQUWAZDWIPIW-UHFFFAOYSA-N,-2.817,350.825,-40.21082,595.09053,6.72777,-3064.49356,-0.24054,-0.19598,-3064.53277,-0.24233,-0.18503,4131.517368605,-792.11289,-0.1556,-0.08719
7423,7572,c1cccc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,UUMMANRPHRQQGO-UHFFFAOYSA-N,-3.139,371.81562,-53.52595,647.02066,7.15395,-3064.50393,-0.24838,-0.18786,-3064.55826,-0.24811,-0.17568,3892.340442519,-736.80769,-0.16194,-0.09503
7424,7573,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,UUXVDFCIRBWXNQ-UHFFFAOYSA-N,-0.761,246.49854,-35.52651,453.22444,5.56351,-947.66446,-0.20043,-0.14577,-947.69372,-0.22428,-0.14986,1400.109662716,-1136.05456,-0.20644,-0.15028
7425,7574,c1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)cnn3,UWLRJYPBUSBPDR-UHFFFAOYSA-N,-3.757,213.43411,-30.82568,401.27779,5.13719,-796.35632,-0.18386,-0.11421,-796.38732,-0.19115,-0.12768,1112.044804352,-847.41513,-0.14675,-0.08867
7426,7575,c1ccc(N)c(c12)c(N)c3c(c2)c(N)cnn3,UWTLKUAYFAXUKN-UHFFFAOYSA-N,-3.788,254.73925,-49.86997,459.79033,5.61739,-957.98249,-0.14629,-0.08786,-958.03384,-0.15591,-0.1053,1657.50885712,-721.2,-0.18567,-0.11782
7427,7576,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,UXFBJQVVAYIPFC-UHFFFAOYSA-N,-2.848,378.14233,-37.41964,628.40945,7.00121,-3687.89823,-0.26014,-0.20982,-3687.93469,-0.25621,-0.19387,5175.149159886,-1701.19535,-0.21618,-0.16979
7428,7577,Nc1ccc(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,UYJOGLBIWAKLBN-UHFFFAOYSA-N,-4.168,211.05927,-16.62016,398.21962,5.1121,-769.18177,-0.19683,-0.13258,-769.19473,-0.2128,-0.13708,976.629980177,-1136.05958,-0.21114,-0.15282
7429,7578,Oc1cc(O)cc(c12)cc3c(c2)ccnn3,UYLQAJLGIZVYQN-UHFFFAOYSA-N,-3.186,232.64946,-41.61794,430.349,5.37577,-792.08621,-0.1555,-0.10131,-792.12958,-0.16408,-0.11722,1235.361057318,-3064.53053,-0.24593,-0.19306
7430,7579,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,UZMONTPWOSBJPI-UHFFFAOYSA-N,-2.168,316.6236,-65.69391,557.41751,6.4186,-1512.80748,-0.22284,-0.17296,-1512.86701,-0.23686,-0.17066,2658.412761507,-1701.20269,-0.21683,-0.16359
7431,7580,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,VADBKTWAWDNZGE-UHFFFAOYSA-N,-2.952,225.14916,-14.03786,415.62877,5.25497,-1066.6281,-0.21396,-0.14573,-1066.63723,-0.21469,-0.14641,1386.433470413,-1324.43936,-0.20612,-0.15371
7432,7581,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(nn3)S(=O)(=O)O,VBHBPHQKSKLQRT-UHFFFAOYSA-N,-1.031,376.03958,-38.90856,628.56703,7.00251,-3687.88629,-0.23825,-0.19851,-3687.92257,-0.2439,-0.18701,5285.252804103,-868.34744,-0.21337,-0.13991
7433,7582,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,VBUKQDFSYSSCPQ-UHFFFAOYSA-N,-2.211,208.85726,-25.28162,390.41337,5.04803,-796.35552,-0.18148,-0.11597,-796.38022,-0.18497,-0.12375,1144.223418948,-967.5053,-0.21702,-0.14712
7434,7583,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,VCEDDWRWXVNCOX-UHFFFAOYSA-N,-3.077,209.29501,-14.95917,393.49601,5.07333,-769.18719,-0.19914,-0.13359,-769.19784,-0.21115,-0.13948,991.402000177,-721.20374,-0.18528,-0.1159
7435,7584,c1cccc(c12)c(F)c3c(c2)c(F)c(F)nn3,VCPPZXGZPAUXKS-UHFFFAOYSA-N,-3.768,232.82759,-41.45434,430.67436,5.37844,-792.08877,-0.16089,-0.09933,-792.13147,-0.16845,-0.11515,1229.263502239,-3064.52769,-0.24133,-0.19483
7436,7585,Fc1cc(F)c(F)c(c12)cc3c(c2)cc(F)nn3,VCTSRVZRXDZYHM-UHFFFAOYSA-N,-4.306,244.39905,-35.77648,447.28785,5.51479,-947.65281,-0.1999,-0.14112,-947.68519,-0.22106,-0.14749,1429.768105902,-3064.53707,-0.24894,-0.1867
7437,7586,c1c(O)c(O)cc(c12)cc3c(c2)ccnn3,VCTYUWCDCJKSMT-UHFFFAOYSA-N,-2.983,237.92344,-47.65995,434.40001,5.40902,-847.38358,-0.15527,-0.08853,-847.43361,-0.16561,-0.10623,1374.969677503,-947.68039,-0.20164,-0.1454
7438,7587,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,VDMNWNZTZXASLE-UHFFFAOYSA-N,-0.952,315.74514,-68.84561,561.27876,6.45029,-1512.80471,-0.21141,-0.15893,-1512.8672,-0.23256,-0.16205,2671.371076921,-796.3723,-0.18347,-0.11382
7439,7588,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,VDPYRERBMGANGI-UHFFFAOYSA-N,-1.023,372.32353,-39.75412,603.12089,6.79368,-3687.88183,-0.25707,-0.20769,-3687.92097,-0.25374,-0.19543,5385.545809269,-958.00327,-0.14576,-0.08743
7440,7589,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)ccnn3,VDSNEFQNQUIPSV-UHFFFAOYSA-N,-2.901,229.89489,-43.476,423.32715,5.31815,-1096.98534,-0.16219,-0.11015,-1097.03138,-0.17067,-0.12287,1668.961072354,-3687.93957,-0.26043,-0.20835
7441,7590,c1ccc(O)c(c12)cc3c(c2)c(O)c(nn3)O,VDVRKEBXVMKLHE-UHFFFAOYSA-N,-2.997,295.68957,-56.39292,529.45637,6.18913,-1324.42757,-0.21339,-0.1598,-1324.47789,-0.2325,-0.16348,2207.190573611,-769.19409,-0.19824,-0.13224
7442,7591,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)c(nn3)N,VEJCJTISOQVFCM-UHFFFAOYSA-N,-4.117,220.0206,-14.38053,408.31277,5.19493,-967.48305,-0.21026,-0.14124,-967.49309,-0.21353,-0.1441,1252.090074157,-792.10502,-0.1553,-0.10109
7443,7592,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,VEWHICFFGBYWPP-UHFFFAOYSA-N,-0.723,232.72198,-43.28532,429.24768,5.36674,-792.08307,-0.16812,-0.09605,-792.12892,-0.17694,-0.11139,1230.305217772,-1512.8388,-0.22368,-0.17185
7444,7593,c1c(F)c(F)cc(c12)cc3c(c2)ccnn3,VFURQLZJLWNJCO-UHFFFAOYSA-N,-3.904,219.75963,-14.90914,408.3013,5.19483,-967.48107,-0.20679,-0.14288,-967.49178,-0.21131,-0.14587,1255.564339015,-1066.6457,-0.21537,-0.14496
7445,7594,Nc1ccc(N)c(c12)cc3c(c2)c(N)c(nn3)N,VGRWYBFPYAIEQU-UHFFFAOYSA-N,-3.743,281.40782,-53.23895,515.97289,6.07847,-1324.40698,-0.21109,-0.15526,-1324.4541,-0.22904,-0.16233,2322.120274036,-3687.92639,-0.23922,-0.197
7446,7595,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,VGSWUQUIYIAYTN-UHFFFAOYSA-N,-3.044,332.03004,-76.72941,620.05692,6.93267,-1701.17994,-0.21422,-0.16708,-1701.24961,-0.23522,-0.17098,3232.920128843,-796.37122,-0.18082,-0.11544
7447,7596,Fc1cc(F)c(F)c(c12)cc3c(c2F)c(F)cnn3,VHHIGZOSYGYFME-UHFFFAOYSA-N,-4.475,293.43428,-35.42846,528.17338,6.1786,-1817.70171,-0.23608,-0.16306,-1817.73577,-0.22828,-0.15363,1991.417941385,-769.19909,-0.20038,-0.13321
7448,7597,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,VHMFKQIUEAVUJP-UHFFFAOYSA-N,-0.717,208.6235,-26.59553,394.57988,5.08223,-721.1987,-0.18818,-0.12184,-721.22326,-0.1929,-0.13397,985.801892698,-792.10801,-0.16046,-0.09907
7449,7598,c1cccc(c12)c(O)c3c(c2O)c(O)cnn3,VHUKEFZKPVRECZ-UHFFFAOYSA-N,-2.966,454.99802,-49.57213,702.55553,7.60971,-4934.65065,-0.25062,-0.22579,-4934.69856,-0.2543,-0.21707,8034.88328772,-947.66928,-0.20113,-0.14074
7450,7599,c1c(F)ccc(c12)cc3c(c2F)ccnn3,VIMKPDXXZPJIDN-UHFFFAOYSA-N,-3.884,266.23921,-22.5567,469.9248,5.70056,-1817.69109,-0.22872,-0.16997,-1817.70977,-0.23131,-0.16682,2258.915128985,-847.4023,-0.15494,-0.08818
7451,7600,Nc1c(N)ccc(c12)cc3c(c2)c(N)c(nn3)N,VIQCCOSGPATMME-UHFFFAOYSA-N,-3.531,216.4147,-13.99343,406.30496,5.17845,-868.34489,-0.21433,-0.14298,-868.35456,-0.2111,-0.14582,1100.138592102,-1512.83358,-0.21266,-0.15823
7452,7601,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)ccnn3,VIQSKLVUMOLDIW-UHFFFAOYSA-N,-2.98,214.6602,-14.6935,400.75069,5.13287,-868.33542,-0.20632,-0.13744,-868.3457,-0.21272,-0.14231,1124.105156915,-3687.92184,-0.25721,-0.20645
7453,7602,c1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)cnn3,VJZCVQPAPDFEMC-UHFFFAOYSA-N,-4.15,401.16393,-53.72268,669.76728,7.34063,-3687.89195,-0.25606,-0.20741,-3687.94654,-0.2501,-0.19204,5123.538392048,-1097.00493,-0.16163,-0.10938
7454,7603,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,VKCSXQCKVCZXRE-UHFFFAOYSA-N,-3.03,210.56038,-37.78011,394.53351,5.08184,-796.34498,-0.18246,-0.1162,-796.38428,-0.1941,-0.12456,1118.92044533,-1324.45248,-0.21427,-0.15895
7455,7604,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,VKJCLQXGGZHQMV-UHFFFAOYSA-N,-0.543,225.0826,-14.70037,415.41184,5.25319,-1066.62969,-0.21409,-0.14527,-1066.63972,-0.21409,-0.14658,1392.358478052,-967.49917,-0.21162,-0.14059
7456,7605,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)c(nn3)O,VKRXOJZGIOWVAE-UHFFFAOYSA-N,-2.883,227.74411,-42.42584,422.33708,5.31002,-1021.83514,-0.16864,-0.107,-1021.87847,-0.17867,-0.1206,1508.957405613,-792.10169,-0.16854,-0.09567
7457,7606,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,VLECWUCJPSRTPH-UHFFFAOYSA-N,-2.776,216.63816,-29.99405,406.96357,5.18386,-681.48477,-0.16417,-0.1079,-681.51224,-0.17075,-0.12514,984.070594474,-967.49754,-0.20792,-0.14219
7458,7607,c1cc(F)cc(c12)c(F)c3c(c2F)c(F)cnn3,VLIDVPRLDHUYCI-UHFFFAOYSA-N,-4.197,218.33196,-33.20484,409.15601,5.20185,-871.52443,-0.17913,-0.11703,-871.55656,-0.18512,-0.12706,1227.740020152,-1324.42974,-0.21239,-0.15472
7459,7608,Nc1c(N)c(N)cc(c12)cc3c(c2)c(N)cnn3,VLJNLKLBRADXHX-UHFFFAOYSA-N,-3.728,317.0897,-66.63147,560.09925,6.44061,-1512.80564,-0.22362,-0.16955,-1512.86664,-0.23722,-0.16825,2640.654605945,-1701.21188,-0.21552,-0.16637
7460,7609,Fc1cc(F)cc(c12)c(F)c3c(c2F)ccnn3,VMHXPRATECJYOL-UHFFFAOYSA-N,-4.18,215.99886,-35.91844,403.11401,5.15226,-871.51161,-0.18043,-0.11229,-871.54756,-0.18536,-0.123,1251.090122181,-1817.72396,-0.23676,-0.16232
7461,7610,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,VMNLBHOWJNTREU-UHFFFAOYSA-N,-3.12,272.37886,-47.18171,494.35705,5.90107,-1136.04486,-0.20956,-0.15112,-1136.086,-0.22495,-0.156,1764.56105074,-721.2128,-0.18789,-0.12154
7462,7611,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,VNKVNMFLELQZGE-UHFFFAOYSA-N,-2.26,410.71983,-41.84179,684.4768,7.46135,-4311.29139,-0.26444,-0.21551,-4311.33335,-0.25933,-0.19908,6436.861425885,-4934.70044,-0.25127,-0.2243
7463,7612,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,VNOGREKGAVSROU-UHFFFAOYSA-N,-2.338,290.51092,-53.3254,516.84189,6.0856,-1324.42789,-0.21078,-0.1601,-1324.47556,-0.23184,-0.16546,2215.347064022,-1817.71307,-0.22986,-0.16933
7464,7613,Oc1cccc(c12)cc3c(c2)cc(nn3)O,VNRRXYLSJAWUQX-UHFFFAOYSA-N,-3.139,213.62573,-39.8639,401.45926,5.13868,-796.34794,-0.18287,-0.10934,-796.38833,-0.19829,-0.12249,1098.696615923,-868.358,-0.2138,-0.14247
7465,7614,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,VNSJXECZCIHTMB-UHFFFAOYSA-N,-0.758,221.4099,-34.94595,412.28777,5.22755,-946.68368,-0.17478,-0.11487,-946.71911,-0.18176,-0.1231,1376.895289888,-868.34918,-0.20739,-0.1369
7466,7615,c1cccc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,VNZZVFOZEBHQGE-UHFFFAOYSA-N,-1.16,226.41367,-14.30622,418.06678,5.27498,-1066.6312,-0.21349,-0.14432,-1066.64092,-0.21611,-0.14506,1378.598974701,-3687.93233,-0.25625,-0.20595
7467,7616,c1cc(F)cc(c12)cc3c(c2F)cc(F)nn3,VOWOCPNXVDEAHM-UHFFFAOYSA-N,-4.001,219.78299,-14.37411,408.1258,5.19339,-967.47884,-0.20609,-0.14309,-967.48866,-0.21226,-0.14558,1250.993298453,-796.36046,-0.18409,-0.11574
7468,7617,Fc1cccc(c12)c(F)c3c(c2)c(F)cnn3,VPGINLHNZRQICS-UHFFFAOYSA-N,-3.885,233.1769,-38.02652,430.8733,5.38008,-792.10092,-0.1516,-0.08743,-792.14004,-0.16399,-0.10368,1233.709396409,-1066.64784,-0.21524,-0.14445
7469,7618,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,VPZFHKQNBXQQMB-UHFFFAOYSA-N,-0.802,221.32091,-35.20919,412.13785,5.22632,-946.67645,-0.16768,-0.12175,-946.71147,-0.17458,-0.12973,1378.731324393,-1021.85514,-0.16802,-0.10623
7470,7619,c1cc(O)cc(c12)cc3c(c2O)c(O)cnn3,VQLUELOXEASVHO-UHFFFAOYSA-N,-3.388,207.75231,-14.1642,389.50064,5.04054,-769.1783,-0.1993,-0.1339,-769.18873,-0.20823,-0.14145,1011.921760754,-681.4982,-0.16403,-0.10797
7471,7620,Fc1cc(F)cc(c12)c(F)c3c(c2F)c(F)cnn3,VQSLVFONDWDIIP-UHFFFAOYSA-N,-4.314,222.65644,-13.5006,415.58644,5.25462,-967.48484,-0.21924,-0.14587,-967.4941,-0.21415,-0.1462,1224.698215535,-871.5399,-0.17878,-0.11652
7472,7621,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)c(nn3)O,VQSXAPOUXBLJPW-UHFFFAOYSA-N,-3.033,228.33204,-12.94293,423.64944,5.32079,-1066.6367,-0.22248,-0.15012,-1066.64469,-0.21573,-0.14884,1358.87185193,-1512.83628,-0.2244,-0.16849
7473,7622,Nc1cccc(c12)cc3c(c2)cc(nn3)N,VQWOWSBYGXGTBZ-UHFFFAOYSA-N,-3.15,283.15554,-52.2802,503.57499,5.97672,-1324.40272,-0.21576,-0.15968,-1324.44942,-0.23084,-0.16551,2329.152845051,-871.52898,-0.1798,-0.11168
7474,7623,c1c(O)c(O)cc(c12)c(O)c3c(c2)cc(nn3)O,VRWOFGZTQJHASI-UHFFFAOYSA-N,-3.068,221.79811,-13.69259,413.93598,5.24108,-967.49044,-0.21485,-0.1475,-967.50007,-0.21096,-0.14918,1237.337130212,-1136.0657,-0.21084,-0.15038
7475,7624,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,VSLIVMHGUHRFFX-UHFFFAOYSA-N,-3.002,232.49753,-13.49417,428.30449,5.359,-1165.77678,-0.22355,-0.15178,-1165.78529,-0.21609,-0.14935,1511.474288988,-4311.33865,-0.2646,-0.21387
7476,7625,Oc1c(O)ccc(c12)c(O)c3c(c2)c(O)cnn3,VUPFWTTZXGQNMG-UHFFFAOYSA-N,-3.006,275.79398,-22.17572,489.9458,5.86487,-1817.69568,-0.23088,-0.16705,-1817.71446,-0.22267,-0.16384,2181.734543282,-1324.45046,-0.21193,-0.1596
7477,7626,O=C(O)c(c1)ccc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,VUVJOKIWXAJNKC-UHFFFAOYSA-N,-2.883,238.23912,-39.24345,436.16272,5.42349,-847.38525,-0.15056,-0.09131,-847.42692,-0.15913,-0.10766,1381.268933313,-796.36324,-0.18439,-0.10898
7478,7627,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,VVTQHRAAEFNARD-UHFFFAOYSA-N,-0.718,380.77244,-39.21089,699.25151,7.5826,-3687.90208,-0.25559,-0.20365,-3687.93983,-0.25187,-0.18636,5103.754790445,-946.70161,-0.17432,-0.11416
7479,7628,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,VXCBVETWOJASJA-UHFFFAOYSA-N,-3.054,350.05256,-31.38177,605.84937,6.81607,-3064.51052,-0.24887,-0.19465,-3064.5398,-0.24581,-0.18017,3932.574574449,-1066.64865,-0.21473,-0.14358
7480,7629,c1c(O)c(O)cc(c12)cc3c(c2)c(O)cnn3,VXNHINIEUJKEQV-UHFFFAOYSA-N,-3.169,222.61148,-14.22802,415.49108,5.25384,-967.48692,-0.218,-0.14532,-967.49705,-0.2135,-0.14636,1231.932963325,-967.49506,-0.20759,-0.14246
7481,7630,c1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,VZAWMAPUSHTKGP-UHFFFAOYSA-N,-2.912,340.01755,-35.24193,567.7553,6.50344,-3064.50096,-0.26711,-0.2033,-3064.53351,-0.25459,-0.18857,4215.591417727,-792.11857,-0.15145,-0.08739
7482,7631,c1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)cnn3,VZODBRSUUZYJAO-UHFFFAOYSA-N,-4.43,232.74447,-38.08148,429.97836,5.37273,-792.09518,-0.14769,-0.09291,-792.13224,-0.159,-0.11157,1234.148578731,-946.69493,-0.16727,-0.12099
7483,7632,Fc1cc(F)c(F)c(c12)cc3c(c2F)ccnn3,VZONNXMOVZAOCA-UHFFFAOYSA-N,-4.173,220.25801,-30.5814,407.94502,5.19191,-736.77381,-0.15868,-0.10568,-736.8053,-0.16366,-0.12266,1128.796425385,-769.19217,-0.20058,-0.13344
7484,7633,c1c(N)ccc(c12)c(N)c3c(c2)c(N)c(nn3)N,WAKYCZWJZURJEV-UHFFFAOYSA-N,-3.753,209.36058,-14.57775,393.90129,5.07666,-769.18613,-0.20241,-0.13355,-769.19643,-0.2121,-0.13936,991.802081699,-967.50176,-0.21868,-0.14527
7485,7634,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)cc(nn3)O,WAVITVSLXKIJBY-UHFFFAOYSA-N,-2.914,424.31216,-51.8048,701.00023,7.59695,-4311.27899,-0.25752,-0.21583,-4311.33085,-0.25119,-0.20063,6485.010518206,-1066.65461,-0.22172,-0.1494
7486,7635,c1cccc(c12)c(F)c3c(c2F)ccnn3,WAVQFJAZGXGYHB-UHFFFAOYSA-N,-3.739,336.33055,-76.21311,589.9432,6.68553,-1701.17949,-0.22026,-0.16421,-1701.24955,-0.23733,-0.16797,3193.457311393,-1324.42669,-0.21666,-0.15907
7487,7636,c1cc(F)c(F)c(c12)cc3c(c2)c(F)c(F)nn3,WAZFAJUOJYVDBE-UHFFFAOYSA-N,-4.195,378.78209,-40.95238,673.66669,7.37263,-3687.90423,-0.27138,-0.2123,-3687.94396,-0.26059,-0.19323,5229.644590979,-967.50704,-0.21409,-0.1468
7488,7637,Fc1c(F)cc(F)c(c12)cc3c(c2)c(F)c(F)nn3,WCVVKBXCJLIWBP-UHFFFAOYSA-N,-4.494,223.47914,-15.31755,417.33299,5.26896,-967.48781,-0.21751,-0.14528,-967.49982,-0.21316,-0.14587,1220.444798467,-1165.79384,-0.22282,-0.15108
7489,7638,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,WDJFZTTWPMFPPR-UHFFFAOYSA-N,-2.865,216.08961,-39.5276,402.76306,5.14938,-871.498,-0.17145,-0.11003,-871.54099,-0.17727,-0.12847,1256.276735579,-1817.7186,-0.23169,-0.16601
7490,7639,c1cc(F)cc(c12)c(F)c3c(c2F)cc(F)nn3,WDYWCYYPKUIDTL-UHFFFAOYSA-N,-4.327,221.74097,-14.51912,413.18834,5.23494,-967.47165,-0.20421,-0.14215,-967.4817,-0.21526,-0.14344,1239.11124946,-847.40414,-0.15022,-0.09111
7491,7640,Fc1c(F)c(F)cc(c12)cc3c(c2F)c(F)c(F)nn3,WECLBFRPZWFESJ-UHFFFAOYSA-N,-4.912,225.24367,-43.91191,416.61908,5.2631,-1021.82402,-0.16223,-0.11368,-1021.87042,-0.17218,-0.12564,1524.641317475,-3687.94401,-0.25604,-0.20189
7492,7641,c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,WEXGNKUAPKIDDN-UHFFFAOYSA-N,-1.171,248.33183,-45.50105,451.87008,5.55239,-902.69827,-0.14449,-0.08592,-902.74484,-0.15606,-0.1036,1504.301167583,-3064.54617,-0.24935,-0.19325
7493,7642,Nc1c(N)ccc(c12)cc3c(c2N)c(N)c(nn3)N,WFOISUCKALCVDY-UHFFFAOYSA-N,-4.234,209.48481,-13.31123,394.72966,5.08345,-769.18847,-0.20988,-0.13819,-769.19752,-0.20895,-0.14392,993.581074209,-967.50337,-0.21732,-0.14464
7494,7643,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,WGQYAKKYFYBXGP-UHFFFAOYSA-N,-0.683,223.70302,-26.45153,418.17676,5.27588,-759.27376,-0.19784,-0.13634,-759.29586,-0.21575,-0.14219,1049.849028455,-3064.53446,-0.26636,-0.20204
7495,7644,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,WIEIVLMEIBIQDB-UHFFFAOYSA-N,-0.764,272.48718,-28.24135,474.96971,5.74197,-1817.68385,-0.21221,-0.16623,-1817.71244,-0.2258,-0.1608,2268.137779236,-792.11194,-0.14763,-0.09286
7496,7645,c1cc(F)cc(c12)c(F)c3c(c2)c(F)c(F)nn3,WKLQMWVEYWUAME-UHFFFAOYSA-N,-4.348,291.78416,-53.81392,519.35022,6.10619,-1324.42588,-0.22024,-0.16993,-1324.47364,-0.23303,-0.16931,2203.161540359,-736.78851,-0.15854,-0.10562
7497,7646,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,WKWZZFDFUWZVJS-UHFFFAOYSA-N,-0.928,346.32121,-40.87264,575.73884,6.56896,-3064.49179,-0.24782,-0.19828,-3064.53043,-0.24798,-0.18587,4152.815417452,-769.19894,-0.20361,-0.1331
7498,7647,Nc1c(N)ccc(c12)c(N)c3c(c2)cc(nn3)N,WLAQCKKTFVDOPK-UHFFFAOYSA-N,-3.754,211.80836,-25.73654,395.47179,5.08954,-681.4757,-0.17189,-0.11098,-681.50126,-0.17602,-0.12511,1007.665095615,-4311.32617,-0.25775,-0.21406
7499,7648,Nc1ccc(N)c(c12)cc3c(c2N)ccnn3,WLNRSMKLOKAROY-UHFFFAOYSA-N,-3.805,211.65494,-29.54987,397.81636,5.10879,-796.35696,-0.17826,-0.11699,-796.38578,-0.18434,-0.13138,1123.359891531,-1701.21215,-0.22119,-0.16334
7500,7649,c1ccc(F)c(c12)cc3c(c2)c(F)cnn3,WMEPFYOCWVUEAJ-UHFFFAOYSA-N,-3.613,229.95434,-36.10537,423.36303,5.31844,-792.09086,-0.15293,-0.09301,-792.12735,-0.16148,-0.10771,1250.662573553,-3687.94462,-0.27173,-0.21071
7501,7650,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(nn3)S(=O)(=O)O,WMKZDPOSZFXTAU-UHFFFAOYSA-N,-0.741,203.4185,-15.53855,385.28718,5.00596,-670.03238,-0.19414,-0.12959,-670.04452,-0.20891,-0.13753,878.378678857,-967.50391,-0.21834,-0.14461
7502,7651,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,WMQGXXXCFYPRCI-UHFFFAOYSA-N,-2.267,288.34431,-55.04431,515.44072,6.0741,-1324.42042,-0.20911,-0.15695,-1324.46998,-0.23023,-0.16087,2264.141792542,-871.51313,-0.17107,-0.10985
7503,7652,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,WMWVLPDMNCCRAN-UHFFFAOYSA-N,-0.78,226.15912,-39.99425,418.71293,5.28028,-1021.83193,-0.16104,-0.11287,-1021.87249,-0.17016,-0.12662,1521.216267754,-967.48786,-0.20578,-0.14152
7504,7653,c1c(F)c(F)cc(c12)c(F)c3c(c2)cc(F)nn3,WNHSLRRKVVJOLM-UHFFFAOYSA-N,-4.473,223.73692,-14.50503,418.08973,5.27517,-967.48735,-0.22108,-0.1441,-967.49743,-0.21611,-0.14385,1212.616830284,-1021.84385,-0.16183,-0.113
7505,7654,Oc1cc(O)c(O)c(c12)cc3c(c2O)ccnn3,WNKOAGNCNVZTPF-UHFFFAOYSA-N,-2.911,361.43194,-47.02367,622.99876,6.95681,-3064.49675,-0.23805,-0.19372,-3064.54347,-0.24064,-0.18232,4021.073514915,-902.7181,-0.14428,-0.08582
7506,7655,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)ccnn3,WNMHTFFRIJKKCE-UHFFFAOYSA-N,-4.196,266.91415,-45.27265,480.81202,5.78991,-1136.03507,-0.2031,-0.14969,-1136.07711,-0.22511,-0.15426,1836.8191774,-769.20193,-0.20943,-0.13776
7507,7656,Oc1cc(O)c(O)c(c12)cc3c(c2O)c(O)c(nn3)O,WNUKITIELPNVLK-UHFFFAOYSA-N,-3.033,419.1239,-43.38496,693.89772,7.53866,-4311.29154,-0.25878,-0.21362,-4311.33411,-0.25439,-0.1977,6412.844977532,-759.28582,-0.19879,-0.13603
7508,7657,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,WOADTTKFRQWEIX-UHFFFAOYSA-N,-3.985,215.17097,-26.94497,403.12337,5.15234,-681.48763,-0.16487,-0.10641,-681.51317,-0.17192,-0.12085,994.697276735,-1817.70534,-0.21311,-0.16565
7509,7658,c1cccc(c12)cc3c(c2F)cc(F)nn3,WOYKPOXKTDCBBE-UHFFFAOYSA-N,-3.783,245.08501,-48.44452,444.18839,5.48935,-902.67589,-0.1523,-0.09,-902.72568,-0.16021,-0.10674,1524.640480482,-1324.45083,-0.22111,-0.16902
7510,7659,c1cc(C(=O)O)cc(c12)cc3c(c2)ccnn3,WPBAHUDDSZJLIS-UHFFFAOYSA-N,-3.468,312.16925,-33.61857,549.01463,6.34964,-2441.1006,-0.2395,-0.18453,-2441.13153,-0.24294,-0.17533,3073.362785352,-3064.52374,-0.24889,-0.19725
7511,7660,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,WPQJODQHLULQDK-UHFFFAOYSA-N,-1.159,304.40496,-61.1308,542.71424,6.29793,-1512.79289,-0.21116,-0.16336,-1512.84736,-0.23415,-0.17039,2777.41277022,-681.48906,-0.17162,-0.11084
7512,7661,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,WPRRMFQSESQANK-UHFFFAOYSA-N,-3.03,264.05692,-43.00254,474.07837,5.73465,-1136.03046,-0.20528,-0.15353,-1136.06896,-0.2253,-0.16163,1848.730948166,-796.37232,-0.17786,-0.11667
7513,7662,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,WQNPLQLGNYYABD-UHFFFAOYSA-N,-0.849,221.98125,-39.80681,413.52026,5.23766,-946.67315,-0.16799,-0.11593,-946.71303,-0.17538,-0.1272,1370.229396017,-792.10821,-0.15268,-0.09274
7514,7663,Nc1cccc(c12)cc3c(c2N)ccnn3,WQPAZBXXRTZOBZ-UHFFFAOYSA-N,-3.107,354.63409,-39.64559,607.3218,6.82815,-3064.50272,-0.26981,-0.20832,-3064.54121,-0.25399,-0.19164,4066.900042902,-670.04331,-0.19542,-0.12928
7515,7664,Oc1cccc(c12)cc3c(c2O)cc(nn3)O,WRQKDVIPLMUSRH-UHFFFAOYSA-N,-3.162,209.35757,-32.36404,391.78109,5.05926,-796.35383,-0.18173,-0.11161,-796.38624,-0.19074,-0.12332,1140.278480801,-1324.44395,-0.21026,-0.15646
7516,7665,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,WSBLOLFODZABQY-UHFFFAOYSA-N,-0.759,308.0007,-63.86637,560.46011,6.44357,-1512.79009,-0.21305,-0.16118,-1512.84814,-0.23207,-0.16553,2782.183993032,-1021.85054,-0.1605,-0.11223
7517,7666,c1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)cnn3,WSMKCLICBAQHAG-UHFFFAOYSA-N,-3.732,223.85628,-33.57469,415.63428,5.25501,-736.77674,-0.1691,-0.1082,-736.8095,-0.17357,-0.12389,1111.437509366,-967.50332,-0.22147,-0.14362
7518,7667,c1ccc(F)c(c12)cc3c(c2)ccnn3,WTGXRSMQYFRLLS-UHFFFAOYSA-N,-3.719,382.06658,-46.84876,652.68069,7.2004,-3687.88761,-0.26006,-0.20966,-3687.93405,-0.2566,-0.19536,5262.466224092,-3064.52995,-0.23902,-0.19267
7519,7668,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,WTPISSLWCMHLDA-UHFFFAOYSA-N,-3.057,315.81817,-36.60182,538.58498,6.26404,-2441.09938,-0.22765,-0.18115,-2441.13311,-0.2358,-0.17087,3083.762111163,-1136.0564,-0.20416,-0.14918
7520,7669,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)cc(nn3)O,WTTNRPCCYHMZEQ-UHFFFAOYSA-N,-3.061,223.56558,-36.43535,414.80198,5.24818,-736.7942,-0.15619,-0.0874,-736.83152,-0.16807,-0.10185,1113.40858784,-4311.33963,-0.25904,-0.21193
7521,7670,c1c(F)c(F)cc(c12)cc3c(c2)c(F)c(F)nn3,WUFVKBGGZIAQFX-UHFFFAOYSA-N,-4.44,324.35805,-71.83114,597.98673,6.75154,-1701.16446,-0.21364,-0.1653,-1701.22972,-0.23225,-0.17099,3360.258266723,-681.50119,-0.16466,-0.10632
7522,7671,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(cnn3)S(=O)(=O)O,WVAGBIHKNOXFSZ-UHFFFAOYSA-N,-0.849,221.89244,-15.55666,413.64187,5.23866,-967.47973,-0.21468,-0.14609,-967.4925,-0.20987,-0.14735,1238.400713556,-902.69497,-0.15182,-0.08967
7523,7672,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,WVZFUCFXJVOBDZ-UHFFFAOYSA-N,-2.879,220.36914,-13.58176,410.33682,5.21154,-967.49004,-0.21438,-0.14744,-967.49922,-0.21004,-0.14939,1244.146442521,-2441.1281,-0.24062,-0.18366
7524,7673,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,WWLCGHRVTMMKEV-UHFFFAOYSA-N,-0.718,396.48109,-50.74608,714.41216,7.70702,-3687.89659,-0.25624,-0.20601,-3687.94762,-0.25012,-0.18962,5086.294936366,-1512.82073,-0.21237,-0.16259
7525,7674,c1cc(N)cc(c12)c(N)c3c(c2)ccnn3,WWTFKQUVAQPHMQ-UHFFFAOYSA-N,-3.299,217.01142,-15.70131,406.98962,5.18407,-868.3358,-0.20512,-0.13648,-868.34699,-0.2162,-0.13887,1093.933956039,-1136.05236,-0.20621,-0.15287
7526,7675,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)cnn3,WWTOQHFVUXBQJB-UHFFFAOYSA-N,-4.204,218.3286,-35.14613,409.67547,5.20611,-871.52115,-0.17476,-0.11962,-871.55588,-0.18169,-0.13011,1234.993793022,-946.69046,-0.16747,-0.11537
7527,7676,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,WXHSLLKMMIVAMR-UHFFFAOYSA-N,-1.148,293.32237,-53.736,520.09145,6.11227,-1324.43163,-0.21289,-0.16017,-1324.47834,-0.23247,-0.16628,2222.338516912,-3064.53537,-0.26863,-0.20702
7528,7677,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,WZIBPBAZNPNMSF-UHFFFAOYSA-N,-2.798,229.92469,-44.08916,423.07697,5.31609,-792.0825,-0.1534,-0.08857,-792.12858,-0.16308,-0.10648,1244.697832243,-796.36876,-0.18344,-0.1113
7529,7678,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,XAFASKXQAZMZFR-UHFFFAOYSA-N,-2.861,223.24848,-34.12011,414.55907,5.24619,-736.78791,-0.15762,-0.10213,-736.8217,-0.16613,-0.1191,1117.074480384,-1512.81981,-0.21398,-0.16051
7530,7679,c1c(O)c(O)cc(c12)c(O)c3c(c2O)cc(nn3)O,XAGLVBWDLFLBEQ-UHFFFAOYSA-N,-2.994,215.70904,-15.07629,404.14667,5.16074,-868.33193,-0.20164,-0.1386,-868.3428,-0.21242,-0.14194,1110.243171872,-736.79327,-0.16863,-0.1079
7531,7680,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,XAWGZAJOCVHIIQ-UHFFFAOYSA-N,-0.9,270.95988,-46.66003,490.68028,5.8709,-1136.04674,-0.20044,-0.15532,-1136.08677,-0.2279,-0.15738,1759.57141933,-3687.9267,-0.26039,-0.20838
7532,7681,Oc1cccc(c12)cc3c(c2O)c(O)cnn3,XBCDLHCAHSSWGN-UHFFFAOYSA-N,-3.18,232.91474,-42.86946,430.73795,5.37897,-792.08773,-0.14866,-0.09391,-792.13258,-0.1606,-0.11574,1229.932072011,-2441.12653,-0.22899,-0.18031
7533,7682,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,XBFHTFLJMLYXQF-UHFFFAOYSA-N,-2.907,207.91338,-32.84224,392.12574,5.06208,-721.18949,-0.18632,-0.11354,-721.22157,-0.19672,-0.12721,996.660283162,-736.80905,-0.15614,-0.08745
7534,7683,Nc1c(N)cc(N)c(c12)cc3c(c2)ccnn3,XBLPSIHDRJDLNL-UHFFFAOYSA-N,-3.612,237.27016,-41.52219,432.94553,5.39708,-847.37299,-0.15791,-0.10288,-847.41431,-0.16325,-0.11978,1385.203396846,-1701.1957,-0.21469,-0.16461
7535,7684,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,XBNSTBDVMBHMMX-UHFFFAOYSA-N,-0.725,231.40509,-37.18582,426.42447,5.34357,-792.08848,-0.15922,-0.09845,-792.12507,-0.16758,-0.11538,1243.442080964,-967.49705,-0.21405,-0.14539
7536,7685,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)ccnn3,XBWFKNPVXZZSMN-UHFFFAOYSA-N,-1.179,214.66217,-14.57911,400.93111,5.13435,-868.33397,-0.20309,-0.13801,-868.34458,-0.21081,-0.14276,1121.770646205,-967.5059,-0.21376,-0.14685
7537,7686,c1c(N)ccc(c12)c(N)c3c(c2)c(N)cnn3,XCOPMSWYIFTJEY-UHFFFAOYSA-N,-3.805,222.02786,-43.89799,412.59805,5.2301,-946.65487,-0.17451,-0.11018,-946.70194,-0.18011,-0.12385,1373.661546173,-3687.93859,-0.25654,-0.20421
7538,7687,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,XCXCTWKPLKOMLQ-UHFFFAOYSA-N,-2.287,210.14637,-14.73487,396.26617,5.09606,-769.18319,-0.20957,-0.13764,-769.19478,-0.20824,-0.14331,993.679739709,-868.34972,-0.2064,-0.13606
7539,7688,c1cc(F)c(F)c(c12)c(F)c3c(c2)cc(F)nn3,XDQOWMKGGYTTSY-UHFFFAOYSA-N,-4.344,314.52531,-33.96863,555.14485,6.39995,-2441.10494,-0.22965,-0.17718,-2441.13646,-0.23835,-0.16913,2982.569581705,-871.53659,-0.17435,-0.11908
7540,7689,Fc1ccc(F)c(c12)cc3c(c2F)cc(F)nn3,XDRLXPPSVJEGMJ-UHFFFAOYSA-N,-4.198,210.36985,-13.68022,396.66932,5.09937,-769.18361,-0.21269,-0.13644,-769.19295,-0.21114,-0.14134,989.572411536,-1324.45593,-0.2138,-0.15934
7541,7690,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,XEFYZSNZQODVMD-UHFFFAOYSA-N,-0.743,311.87378,-33.8913,545.48631,6.32068,-2441.08143,-0.22373,-0.18349,-2441.11362,-0.233,-0.17709,3157.737812449,-792.1,-0.15314,-0.08839
7542,7691,c1c(F)c(F)cc(c12)cc3c(c2)c(F)cnn3,XFKHHTTXGDIDBJ-UHFFFAOYSA-N,-4.071,287.40077,-52.68045,522.37363,6.131,-1324.41883,-0.20714,-0.1574,-1324.46698,-0.22879,-0.16312,2282.813739304,-736.80314,-0.15747,-0.10202
7543,7692,Oc1cc(O)cc(c12)c(O)c3c(c2)cc(nn3)O,XFPYUBSOEPPDPZ-UHFFFAOYSA-N,-3.009,444.45377,-46.31051,699.75976,7.58677,-4934.6765,-0.27651,-0.22827,-4934.72266,-0.26583,-0.21176,7946.498495529,-868.3464,-0.20299,-0.13812
7544,7693,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,XGCCUPSIGCQWSM-UHFFFAOYSA-N,-3.161,203.33758,-25.72623,386.20027,5.01346,-646.03253,-0.18673,-0.12173,-646.05638,-0.20048,-0.13265,868.266588445,-1136.06768,-0.20144,-0.15481
7545,7694,c1c(N)cc(N)c(c12)cc3c(c2N)c(N)cnn3,XGEQMDZQTPRCCO-UHFFFAOYSA-N,-3.736,214.99431,-30.25129,400.30542,5.12921,-871.51015,-0.16728,-0.1136,-871.54058,-0.17505,-0.12723,1266.850290193,-792.1042,-0.14834,-0.09397
7546,7695,Nc1cc(N)cc(c12)c(N)c3c(c2)ccnn3,XGJPNYWIWRRUSF-UHFFFAOYSA-N,-3.784,215.8687,-32.02168,404.56692,5.16419,-681.48137,-0.16906,-0.10626,-681.5123,-0.17456,-0.1232,985.231449898,-721.2041,-0.18785,-0.11332
7547,7696,Fc1c(F)cc(F)c(c12)cc3c(c2)ccnn3,XGYHBUQBARRBOE-UHFFFAOYSA-N,-3.724,224.09382,-32.97856,416.89769,5.26538,-736.78874,-0.16268,-0.09923,-736.82139,-0.17237,-0.11572,1110.189713106,-847.39024,-0.15731,-0.10249
7548,7697,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)cc(nn3)C(=O)O,XHFDFOYDLSNPFV-UHFFFAOYSA-N,-2.926,412.14912,-40.73002,648.97093,7.16996,-4311.28537,-0.25313,-0.21655,-4311.32374,-0.2519,-0.20523,6646.469443441,-792.10539,-0.15888,-0.09826
7549,7698,c1c(N)cc(N)c(c12)cc3c(c2N)cc(nn3)N,XHTHNPKWBONXBZ-UHFFFAOYSA-N,-3.765,231.49915,-39.05132,427.75146,5.35446,-792.08759,-0.15517,-0.09282,-792.12899,-0.16531,-0.10858,1238.979783695,-868.34873,-0.20428,-0.1375
7550,7699,Oc1cccc(c12)cc3c(c2)c(O)cnn3,XHZUBMDHKKVTLI-UHFFFAOYSA-N,-3.271,317.44397,-42.57555,546.24246,6.32689,-2441.10021,-0.22466,-0.17412,-2441.14191,-0.23872,-0.16856,3012.661683529,-946.67255,-0.17404,-0.10967
7551,7700,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)ccnn3,XKHODWNVWORALP-UHFFFAOYSA-N,-4.161,294.6986,-55.76499,527.56592,6.17361,-1324.43628,-0.20988,-0.16099,-1324.4849,-0.23286,-0.16422,2185.081498802,-769.19811,-0.20912,-0.13709
7552,7701,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)ccnn3,XKPKZXZHKHVVEL-UHFFFAOYSA-N,-3.78,220.10322,-30.0725,408.46097,5.19614,-946.67,-0.16972,-0.11824,-946.70001,-0.17491,-0.12745,1396.123626242,-2441.13344,-0.23067,-0.17627
7553,7702,c1c(F)ccc(c12)c(F)c3c(c2F)ccnn3,XLDBJQMMVHLTDL-UHFFFAOYSA-N,-3.864,206.77905,-31.43854,390.02407,5.04484,-721.18589,-0.18485,-0.11775,-721.21655,-0.19231,-0.13019,994.096668628,-769.1972,-0.21228,-0.13605
7554,7703,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)cnn3,XLTGDVVTSWXGAA-UHFFFAOYSA-N,-2.842,223.07183,-40.39563,416.00917,5.25809,-946.67787,-0.17109,-0.11095,-946.71908,-0.18061,-0.12335,1372.805799445,-2441.10873,-0.22463,-0.18259
7555,7704,c1cccc(c12)c(F)c3c(c2)cc(F)nn3,XLXPLAKNHJYAOE-UHFFFAOYSA-N,-3.781,246.65632,-34.80517,452.89832,5.56083,-947.66216,-0.19817,-0.14617,-947.69273,-0.22405,-0.15076,1400.713688424,-1324.44251,-0.20795,-0.1568
7556,7705,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,XMQKZKALQSJEDL-UHFFFAOYSA-N,-1.073,225.82848,-14.64041,416.98085,5.26607,-1066.62443,-0.21331,-0.14401,-1066.63415,-0.21612,-0.14425,1381.587478884,-4934.72945,-0.27623,-0.2263
7557,7706,c1cccc(c12)cc3c(c2)c(F)c(F)nn3,XMRFNHIWONBYGP-UHFFFAOYSA-N,-3.742,245.75001,-36.67229,450.17066,5.53845,-947.6538,-0.20378,-0.1454,-947.68493,-0.22145,-0.15079,1423.194590252,-646.04372,-0.18801,-0.12149
7558,7707,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,XMUWOVGWMBTUCK-UHFFFAOYSA-N,-1.041,466.7912,-45.88122,709.5383,7.66702,-5558.03909,-0.26989,-0.23299,-5558.08494,-0.26682,-0.22323,9643.38683692,-871.52582,-0.16687,-0.11326
7559,7708,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,XMWHTENGSJHTBA-UHFFFAOYSA-N,-3.094,244.81739,-47.12294,444.30882,5.49034,-902.68287,-0.13936,-0.08518,-902.73155,-0.15122,-0.10301,1529.763897051,-681.49476,-0.16902,-0.10628
7560,7709,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,XNFXXFONVPLXCG-UHFFFAOYSA-N,-0.759,224.49795,-41.62915,418.27182,5.27666,-736.78343,-0.16771,-0.0995,-736.82737,-0.17641,-0.11509,1104.841937241,-736.80623,-0.16246,-0.09905
7561,7710,c1cc(O)cc(c12)cc3c(c2)ccnn3,XNLZMUOABKKSOI-UHFFFAOYSA-N,-2.789,305.55549,-63.14245,585.37745,6.64806,-1512.79725,-0.21576,-0.16235,-1512.85383,-0.23629,-0.16836,2768.27276873,-4311.33223,-0.25383,-0.215
7562,7711,Oc1c(O)ccc(c12)c(O)c3c(c2O)ccnn3,XNQJIODXHSLPFM-UHFFFAOYSA-N,-2.918,221.16105,-15.98972,411.28227,5.2193,-967.47058,-0.2039,-0.14042,-967.48345,-0.2128,-0.14262,1247.788669843,-792.10619,-0.15472,-0.09267
7563,7712,c1c(N)cc(N)c(c12)cc3c(c2)ccnn3,XNTBHBWETUYTCM-UHFFFAOYSA-N,-3.157,214.4552,-35.07274,400.60312,5.13166,-681.48305,-0.17007,-0.10254,-681.5173,-0.17581,-0.11548,993.617607902,-2441.12909,-0.22587,-0.17316
7564,7713,c1c(N)c(N)cc(c12)c(N)c3c(c2)ccnn3,XODPPOJXRXRDIP-UHFFFAOYSA-N,-3.612,230.74966,-51.57603,425.53594,5.33627,-1096.97706,-0.16628,-0.10397,-1097.03133,-0.17307,-0.12046,1662.628509747,-1324.45949,-0.21085,-0.16027
7565,7714,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,XPDKOEYWFQEWIN-UHFFFAOYSA-N,-0.805,231.28052,-36.90832,427.35141,5.35117,-792.08097,-0.14873,-0.09883,-792.11818,-0.15717,-0.11852,1239.332794199,-946.68773,-0.16928,-0.11775
7566,7715,c1c(N)ccc(c12)cc3c(c2N)c(N)c(nn3)N,XPHOMNOUYCBHSR-UHFFFAOYSA-N,-3.752,224.43123,-14.8949,414.05922,5.24209,-1066.62062,-0.21006,-0.14576,-1066.63143,-0.21118,-0.14756,1400.577268437,-721.19917,-0.18633,-0.11751
7567,7716,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,XPOKDFYYKBVJQR-UHFFFAOYSA-N,-1.096,271.91851,-25.51463,483.10045,5.80869,-1817.69769,-0.21154,-0.16192,-1817.72124,-0.22698,-0.1565,2180.980670035,-946.6967,-0.17054,-0.11027
7568,7717,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,XQDKWVXPLMSEBX-UHFFFAOYSA-N,-3.01,421.2375,-45.41945,701.3601,7.5999,-4311.29934,-0.26953,-0.21897,-4311.34455,-0.25931,-0.20251,6432.285040452,-947.67848,-0.19943,-0.14578
7569,7718,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)ccnn3,XQIWCQYVAUQWKN-UHFFFAOYSA-N,-2.873,209.36206,-14.90786,393.68185,5.07486,-769.18562,-0.20259,-0.13368,-769.19575,-0.212,-0.13938,993.540288544,-1066.64165,-0.21486,-0.14333
7570,7719,c1c(O)ccc(c12)cc3c(c2O)ccnn3,XQOUNWGECZNCSL-UHFFFAOYSA-N,-3.4,230.45042,-29.69235,424.9689,5.33162,-792.08632,-0.14877,-0.10246,-792.11725,-0.15822,-0.11765,1254.881058044,-947.67081,-0.20489,-0.14488
7571,7720,Oc1cc(O)cc(c12)c(O)c3c(c2)c(O)c(nn3)O,XRCCDWGJRFVWML-UHFFFAOYSA-N,-2.974,234.026,-39.98763,432.96426,5.39724,-792.09443,-0.1453,-0.09465,-792.13431,-0.15768,-0.11481,1230.632954848,-5558.09806,-0.26998,-0.23128
7572,7721,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)ccnn3,XRKZFFYCALLHKE-UHFFFAOYSA-N,-2.913,219.7919,-12.77959,408.01891,5.19252,-967.47966,-0.21394,-0.14438,-967.48797,-0.21137,-0.14742,1262.147951524,-902.7018,-0.13912,-0.085
7573,7722,Fc1c(F)c(F)cc(c12)cc3c(c2F)c(F)cnn3,XRRHERHQYDRLQR-UHFFFAOYSA-N,-4.558,230.20037,-35.7919,423.43405,5.31903,-792.08986,-0.15514,-0.08832,-792.12714,-0.16682,-0.10196,1253.758898502,-736.8002,-0.16755,-0.09928
7574,7723,c1cccc(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,XRTPYTIGANKLRJ-UHFFFAOYSA-N,-3.081,311.16486,-64.66109,570.21547,6.52363,-1512.79839,-0.21482,-0.16237,-1512.85713,-0.23488,-0.16688,2722.144465566,-1512.82483,-0.21697,-0.1616
7575,7724,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,XRUDEIKPEKHOJY-UHFFFAOYSA-N,-0.799,241.02001,-33.01849,439.76915,5.45308,-947.65258,-0.19673,-0.14486,-947.68122,-0.22504,-0.15157,1437.974556496,-967.48671,-0.20519,-0.13988
7576,7725,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)cnn3,XRURIMSOHHRESF-UHFFFAOYSA-N,-4.259,225.55235,-33.86374,421.21795,5.30084,-736.78461,-0.15742,-0.10482,-736.81736,-0.16569,-0.12327,1097.49249182,-681.49668,-0.17002,-0.10244
7577,7726,Nc1cc(N)cc(c12)cc3c(c2)c(N)cnn3,XSJILIPKEZJOLN-UHFFFAOYSA-N,-3.58,214.50441,-38.0875,399.45345,5.12222,-871.5103,-0.17954,-0.10888,-871.54859,-0.18419,-0.12159,1262.593685993,-1096.99703,-0.16556,-0.10339
7578,7727,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(cnn3)C(=O)O,XSLCVACLSLAUAN-UHFFFAOYSA-N,-2.872,213.75502,-33.20858,402.27956,5.14541,-796.35087,-0.17806,-0.11865,-796.38445,-0.18249,-0.13331,1106.346802537,-792.09853,-0.14831,-0.09875
7579,7728,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)ccnn3,XSNLFKBMVNYIHU-UHFFFAOYSA-N,-4.248,214.31398,-31.15382,400.49914,5.1308,-681.47017,-0.15037,-0.11274,-681.49804,-0.15357,-0.12841,994.40702062,-1066.63832,-0.2111,-0.14503
7580,7729,c1ccc(N)c(c12)cc3c(c2)c(N)cnn3,XSZQAACSOBLSQB-UHFFFAOYSA-N,-2.933,334.857,-76.46418,651.54068,7.19105,-1701.18255,-0.21942,-0.16932,-1701.25148,-0.23664,-0.17211,3225.207628347,-1817.72026,-0.21253,-0.16113
7581,7730,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)c(nn3)O,XTBCNNGVBHECEZ-UHFFFAOYSA-N,-2.887,224.74291,-14.58483,414.14504,5.24279,-1066.62326,-0.21346,-0.14484,-1066.63372,-0.21345,-0.14643,1395.343451603,-4311.34778,-0.26922,-0.21711
7582,7731,Nc1c(N)ccc(c12)cc3c(c2N)cc(nn3)N,XTVKELKWPHMLTB-UHFFFAOYSA-N,-3.774,229.03232,-13.2246,425.48963,5.33589,-1066.63205,-0.22471,-0.14878,-1066.64071,-0.21761,-0.14712,1349.879454753,-769.19901,-0.20395,-0.13327
7583,7732,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)ccnn3,XTXFJCUWXWHPJQ-UHFFFAOYSA-N,-4.446,286.48024,-38.25156,512.39258,6.04909,-1817.69735,-0.21059,-0.15792,-1817.73505,-0.2273,-0.15403,2101.047811729,-792.10348,-0.14854,-0.10223
7584,7733,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,XTZXDNRFWZRTOW-UHFFFAOYSA-N,-1.174,240.56696,-41.68216,441.03097,5.46344,-847.40132,-0.14853,-0.08483,-847.4443,-0.16093,-0.10268,1369.601648056,-792.11142,-0.14524,-0.09462
7585,7734,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,XUGJYJQGZVCBIV-UHFFFAOYSA-N,-0.714,266.97286,-46.74506,480.88413,5.79051,-1136.03799,-0.20393,-0.14752,-1136.07973,-0.22685,-0.15168,1822.933697299,-967.49618,-0.21322,-0.14371
7586,7735,Fc1cccc(c12)cc3c(c2)c(F)cnn3,XUZJVQKVKSTWFM-UHFFFAOYSA-N,-3.62,236.41188,-13.56422,432.34447,5.39215,-1264.92314,-0.22159,-0.15574,-1264.93203,-0.21396,-0.15333,1678.648533947,-792.10655,-0.15485,-0.08819
7587,7736,Nc1cccc(c12)c(N)c3c(c2N)cc(nn3)N,XVIDQBIEEGKRTG-UHFFFAOYSA-N,-3.743,246.31894,-36.91237,452.01726,5.5536,-947.65059,-0.20336,-0.14145,-947.68242,-0.21732,-0.14956,1429.687606929,-1512.82811,-0.21561,-0.16147
7588,7737,Nc1cc(N)cc(c12)c(N)c3c(c2)cc(nn3)N,XVMUUJPLRNPGGZ-UHFFFAOYSA-N,-3.748,354.5375,-83.73262,646.09942,7.14639,-1889.55021,-0.2236,-0.16712,-1889.62646,-0.24036,-0.17264,3805.659057819,-947.66849,-0.19805,-0.14452
7589,7738,c1cccc(c12)c(F)c3c(c2F)c(F)c(F)nn3,XVTKHXGMGIWVKQ-UHFFFAOYSA-N,-4.143,213.80559,-32.70579,402.44448,5.14677,-796.3536,-0.18139,-0.11858,-796.38505,-0.18655,-0.1317,1100.536283428,-736.80212,-0.15721,-0.10474
7590,7739,c1c(N)ccc(c12)c(N)c3c(c2N)c(N)cnn3,XWCABQVZTFJZOZ-UHFFFAOYSA-N,-3.752,283.60366,-54.85385,541.82426,6.29063,-1324.41552,-0.20948,-0.15701,-1324.4644,-0.23008,-0.16012,2304.772671575,-871.5256,-0.17974,-0.1085
7591,7740,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,XWKPADHNGVSMIO-UHFFFAOYSA-N,-3.058,237.62565,-37.78037,433.64463,5.40282,-847.38234,-0.15083,-0.09922,-847.42091,-0.15966,-0.11554,1388.225766026,-796.36621,-0.17784,-0.11851
7592,7741,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)ccnn3,XYRABKOIELHNQX-UHFFFAOYSA-N,-2.998,204.60651,-16.51866,388.16225,5.02956,-670.03409,-0.19401,-0.12883,-670.04695,-0.21033,-0.1357,866.753736394,-681.48387,-0.15038,-0.11266
7593,7742,c1cc(N)c(N)c(c12)cc3c(c2)cc(nn3)N,XYYFOVUWBKGYHA-UHFFFAOYSA-N,-3.582,220.4212,-25.42823,411.37298,5.22004,-759.27057,-0.19384,-0.13552,-759.29084,-0.21705,-0.14219,1075.037703857,-1701.21604,-0.2204,-0.16839
7594,7743,Oc1c(O)ccc(c12)cc3c(c2O)c(O)cnn3,XYZULXSXMKHQAH-UHFFFAOYSA-N,-2.914,226.78437,-13.39769,420.6774,5.2964,-1066.63678,-0.21878,-0.15082,-1066.64555,-0.21277,-0.15052,1371.350759893,-1066.64134,-0.21446,-0.14402
7595,7744,Oc1ccc(O)c(c12)cc3c(c2)cc(nn3)O,XZEUQIAASDMLIU-UHFFFAOYSA-N,-3.242,377.48761,-42.03253,620.51185,6.9364,-3687.87147,-0.25123,-0.21247,-3687.91278,-0.2481,-0.20042,5401.890010691,-1066.65039,-0.22406,-0.14808
7596,7745,Nc1ccc(N)c(c12)cc3c(c2)ccnn3,XZOZCGUHXCOKPM-UHFFFAOYSA-N,-2.99,306.83812,-31.93003,561.78054,6.4544,-2441.09584,-0.22201,-0.17789,-2441.12491,-0.23112,-0.16743,3106.446329832,-1817.7191,-0.21175,-0.15723
7597,7746,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(nn3)C(=O)O,YAEOUFTVDVITGN-UHFFFAOYSA-N,-2.254,214.23428,-35.55751,403.6308,5.1565,-796.3541,-0.18465,-0.11691,-796.39038,-0.19037,-0.1306,1095.453483383,-847.42046,-0.14836,-0.0847
7598,7747,c1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)cnn3,YBJQYWBXSXVFNX-UHFFFAOYSA-N,-4.35,223.32894,-39.595,414.69978,5.24734,-736.78248,-0.16373,-0.09997,-736.82326,-0.17091,-0.1142,1107.63468547,-1136.05865,-0.20522,-0.14709
7599,7748,c1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)c(F)nn3,YCBNEOJXUOILLF-UHFFFAOYSA-N,-4.626,217.51794,-39.15148,406.46904,5.1798,-871.51305,-0.17623,-0.10914,-871.55349,-0.18537,-0.12218,1246.544149133,-1264.94041,-0.22078,-0.15497
7600,7749,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)ccnn3,YCPBKAQHVVOBLQ-UHFFFAOYSA-N,-1.353,403.75059,-43.083,644.00728,7.12922,-4311.27023,-0.25407,-0.21767,-4311.31247,-0.25056,-0.20507,6691.730316475,-947.66788,-0.20455,-0.14086
7601,7750,c1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)c(nn3)N,YCSZOAGTVIOZRY-UHFFFAOYSA-N,-4.015,403.16507,-42.86254,625.08802,6.97396,-4311.25015,-0.23616,-0.21649,-4311.2898,-0.24086,-0.20938,6868.471142309,-1889.58361,-0.22466,-0.16639
7602,7751,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)ccnn3,YDECBKQFVOGAPX-UHFFFAOYSA-N,-2.93,213.28754,-29.90532,397.26579,5.10427,-871.51807,-0.17477,-0.11018,-871.54807,-0.18025,-0.12138,1279.169111441,-796.36945,-0.18098,-0.11818
7603,7752,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,YDTFKUYUJAMFSP-UHFFFAOYSA-N,-4.662,232.85089,-12.62065,429.67144,5.37021,-1165.77761,-0.22314,-0.15436,-1165.78529,-0.21555,-0.15211,1508.759642567,-1324.43921,-0.21076,-0.15652
7604,7753,c1cccc(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,YEAMXBOAHOSGKA-UHFFFAOYSA-N,-3.004,288.67594,-55.92436,550.77996,6.36413,-1324.42243,-0.2066,-0.16083,-1324.47172,-0.23132,-0.16362,2244.800383037,-847.39863,-0.15053,-0.09904
7605,7754,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,YFUYHCWWBWJUOK-UHFFFAOYSA-N,-2.304,286.42145,-52.59224,510.09666,6.03025,-1324.41753,-0.21176,-0.15941,-1324.46451,-0.22866,-0.1659,2271.739473504,-670.04446,-0.19527,-0.12856
7606,7755,Oc1c(O)ccc(c12)cc3c(c2)cc(nn3)O,YGMMESLFCFXURE-UHFFFAOYSA-N,-2.961,212.35971,-31.0458,399.04893,5.1189,-796.35491,-0.17968,-0.11774,-796.38534,-0.18607,-0.12907,1120.305185984,-759.28284,-0.19485,-0.13527
7607,7756,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)ccnn3,YHMVXDPNRJHVMK-UHFFFAOYSA-N,-3.184,231.88475,-43.03424,423.78316,5.32189,-1172.14741,-0.16259,-0.1092,-1172.19272,-0.16599,-0.12003,1837.839409641,-1066.65396,-0.218,-0.15012
7608,7757,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)ccnn3,YIBKEXPUQOULHB-UHFFFAOYSA-N,-4.149,304.28301,-64.21795,527.67345,6.1745,-1512.79095,-0.21414,-0.15902,-1512.84803,-0.23205,-0.16496,2776.920277476,-3687.91133,-0.25182,-0.21103
7609,7758,c1c(F)ccc(c12)cc3c(c2)ccnn3,YJCPMIUIMGPCEW-UHFFFAOYSA-N,-3.816,327.15827,-71.0501,584.02882,6.63699,-1701.16662,-0.22581,-0.17133,-1701.23054,-0.24052,-0.17577,3294.568481575,-2441.12372,-0.22283,-0.1766
7610,7759,O=C(O)c1cccc(c12)cc3c(c2)ccnn3,YJODOEYOASJENL-UHFFFAOYSA-N,-3.378,301.64985,-30.42884,521.99012,6.12785,-2441.09018,-0.22768,-0.18336,-2441.11802,-0.23556,-0.17369,3194.028545168,-796.36926,-0.18435,-0.1166
7611,7760,Fc1c(F)cc(F)c(c12)cc3c(c2F)cc(F)nn3,YJPYZADLEJZMQH-UHFFFAOYSA-N,-4.454,356.56802,-83.52572,673.31014,7.3697,-1889.55716,-0.22251,-0.16762,-1889.63286,-0.24053,-0.17355,3789.172568442,-736.79942,-0.16359,-0.09975
7612,7761,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,YKARCSJTBXNMPH-UHFFFAOYSA-N,-0.839,286.65861,-52.73523,509.92527,6.02884,-1324.41755,-0.20666,-0.15684,-1324.46523,-0.22998,-0.16525,2275.564696885,-871.52966,-0.17578,-0.10863
7613,7762,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)ccnn3,YKFHFNCMBSMYQP-UHFFFAOYSA-N,-0.979,231.4365,-13.47323,425.53309,5.33625,-1165.77566,-0.21976,-0.15273,-1165.78476,-0.21363,-0.15168,1526.734718908,-4311.31712,-0.25471,-0.21612
7614,7763,c1c(O)cc(O)c(c12)cc3c(c2)cc(nn3)O,YKLQANHAKVAZMI-UHFFFAOYSA-N,-3.228,223.25748,-39.43024,415.21989,5.25161,-736.7814,-0.16783,-0.10245,-736.82219,-0.17289,-0.11646,1109.794208936,-4311.29739,-0.23677,-0.21483
7615,7764,c1cc(N)c(N)c(c12)cc3c(c2)c(N)cnn3,YLFHMCUWVSSEKW-UHFFFAOYSA-N,-3.588,221.07531,-15.36402,411.35855,5.21992,-967.48464,-0.20926,-0.14057,-967.496,-0.21428,-0.14314,1243.136976604,-871.53432,-0.17426,-0.10969
7616,7765,Oc1cc(O)cc(c12)c(O)c3c(c2)c(O)cnn3,YLLAOQOLNWNZQA-UHFFFAOYSA-N,-2.981,349.77232,-39.33412,597.5242,6.74775,-3064.49968,-0.23595,-0.18657,-3064.53696,-0.2407,-0.17571,4019.283832135,-1165.79477,-0.22234,-0.15366
7617,7766,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,YLMFCWIYTBQYDX-UHFFFAOYSA-N,-0.884,315.66887,-64.88195,551.12078,6.36692,-1512.81214,-0.21141,-0.16145,-1512.86989,-0.23502,-0.16707,2669.472452796,-1324.4463,-0.20787,-0.16018
7618,7767,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,YLNCORXFRQJXFO-UHFFFAOYSA-N,-0.751,208.75356,-15.64254,392.60833,5.06605,-769.18037,-0.19839,-0.13387,-769.19242,-0.20929,-0.14059,1002.845313363,-1324.44087,-0.21257,-0.15871
7619,7768,Oc1cccc(c12)c(O)c3c(c2O)c(O)cnn3,YLQCSFAFYJDDMO-UHFFFAOYSA-N,-2.903,225.32926,-13.13183,416.3268,5.2607,-1066.63299,-0.21752,-0.14924,-1066.64136,-0.21211,-0.14963,1387.305043352,-796.37015,-0.17926,-0.11733
7620,7769,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)cc(F)nn3,YLVVUHHFWHUVPS-UHFFFAOYSA-N,-4.917,241.96567,-44.91295,443.78269,5.48602,-847.38926,-0.15773,-0.09493,-847.43632,-0.16659,-0.11173,1359.749076724,-1172.16934,-0.16176,-0.10843
7621,7770,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,YLZZKXVDVAYZIK-UHFFFAOYSA-N,-3.178,359.05684,-40.93666,598.34946,6.75452,-3064.50387,-0.26967,-0.20466,-3064.54321,-0.25923,-0.18926,4126.548368669,-1512.81818,-0.21556,-0.15835
7622,7771,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,YMFSQLXYISMZSJ-UHFFFAOYSA-N,-3.265,267.72575,-43.0944,482.53062,5.80402,-1136.04303,-0.20815,-0.15468,-1136.08057,-0.22577,-0.16163,1790.902427094,-1701.19946,-0.22664,-0.17033
7623,7772,Oc1cc(O)cc(c12)c(O)c3c(c2)ccnn3,YMOJGVNSLWVXKM-UHFFFAOYSA-N,-3.381,233.07686,-13.58336,429.45321,5.36842,-1165.78037,-0.22308,-0.15304,-1165.78934,-0.2155,-0.15136,1512.140342648,-2441.11823,-0.22871,-0.18234
7624,7773,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,YMUWHTVYHFLLFD-UHFFFAOYSA-N,-2.828,220.45087,-15.93317,410.00229,5.20879,-967.47383,-0.2048,-0.14228,-967.48629,-0.21099,-0.14468,1253.511117122,-1889.59015,-0.22334,-0.16687
7625,7774,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,YNHRNJFSWZPKMX-UHFFFAOYSA-N,-3.005,234.5394,-39.08585,434.11705,5.4067,-792.08612,-0.1584,-0.09828,-792.12465,-0.16741,-0.11802,1224.02081328,-1324.44176,-0.20754,-0.1562
7626,7775,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(cnn3)C(=O)O,YNPZACZGXFXSHA-UHFFFAOYSA-N,-2.19,280.64302,-36.90408,505.00574,5.98847,-1817.68093,-0.20672,-0.15873,-1817.71739,-0.22268,-0.1567,2159.228610928,-1165.79324,-0.21897,-0.15196
7627,7776,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)ccnn3,YOXCBXWBRLNSNE-UHFFFAOYSA-N,-1.163,238.74449,-41.30445,436.66918,5.42764,-847.39142,-0.15332,-0.08737,-847.43354,-0.16274,-0.10285,1383.913433748,-736.79858,-0.1675,-0.10222
7628,7777,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,YPDDFXPNMWBOJG-UHFFFAOYSA-N,-2.289,280.85334,-36.44672,495.16972,5.90774,-1817.69316,-0.21617,-0.16123,-1817.72777,-0.23088,-0.15797,2139.865900196,-967.49966,-0.21021,-0.13988
7629,7778,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(cnn3)C(=O)O,YPGIZOYCJPLQRF-UHFFFAOYSA-N,-3.087,221.07128,-14.53554,410.63259,5.21397,-967.48142,-0.20587,-0.14181,-967.49181,-0.21316,-0.14426,1243.834345927,-3064.53384,-0.23704,-0.18536
7630,7779,c1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)c(F)nn3,YQKDAZFJMCWAID-UHFFFAOYSA-N,-4.688,222.99014,-13.44851,416.67477,5.26355,-967.49258,-0.22101,-0.14523,-967.50155,-0.21541,-0.14572,1220.750433627,-1512.84117,-0.21276,-0.16073
7631,7780,Nc1c(N)ccc(c12)cc3c(c2)c(N)cnn3,YRKYEJZWDBHQLZ-UHFFFAOYSA-N,-3.602,363.57832,-44.4199,622.60234,6.95356,-3064.49369,-0.2449,-0.19253,-3064.53821,-0.24378,-0.17996,3919.963997256,-769.19427,-0.1995,-0.13342
7632,7781,c1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)cnn3,YRNFWECWGNYKPV-UHFFFAOYSA-N,-4.207,226.67588,-37.55643,423.17562,5.3169,-736.78578,-0.15684,-0.10164,-736.82305,-0.16736,-0.12162,1093.104266132,-1066.65064,-0.21683,-0.14857
7633,7782,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(cnn3)S(=O)(=O)O,YSFPGYCAFOMJIQ-UHFFFAOYSA-N,-0.966,213.51451,-28.54156,398.25432,5.11238,-681.49282,-0.16524,-0.0968,-681.52025,-0.17363,-0.1079,1005.148205332,-847.40894,-0.15718,-0.09453
7634,7783,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(nn3)C(=O)O,YTCSDVFXCMIASE-UHFFFAOYSA-N,-3.056,239.86731,-38.49053,439.23607,5.44871,-847.39415,-0.14669,-0.09074,-847.43435,-0.15903,-0.10605,1378.95915306,-3064.53761,-0.26984,-0.2034
7635,7784,Fc1cccc(c12)c(F)c3c(c2)ccnn3,YTGFIZYCMDPNQK-UHFFFAOYSA-N,-3.694,237.30651,-44.50613,433.47878,5.40146,-847.379,-0.15326,-0.09035,-847.42534,-0.16269,-0.10667,1385.635727093,-1136.06292,-0.20926,-0.1541
7636,7785,Fc1ccc(F)c(c12)cc3c(c2F)c(F)c(F)nn3,YTTATZWLSCZSJR-UHFFFAOYSA-N,-4.379,213.09825,-13.89284,396.79984,5.10044,-868.32834,-0.20684,-0.13634,-868.33807,-0.21114,-0.14205,1138.21695096,-1165.79877,-0.2222,-0.15217
7637,7786,Nc1c(N)cc(N)c(c12)cc3c(c2)c(N)c(nn3)N,YUVYPRNGPNGPGX-UHFFFAOYSA-N,-4.038,220.68031,-15.58014,409.85628,5.2076,-967.47632,-0.20882,-0.14104,-967.48822,-0.21285,-0.14347,1248.605589958,-967.4907,-0.206,-0.14165
7638,7787,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ccnn3,YVQYNOMGGXNRSQ-UHFFFAOYSA-N,-0.925,221.77003,-13.49764,413.61682,5.23846,-967.49127,-0.21566,-0.14653,-967.5007,-0.21156,-0.14845,1237.492383772,-792.10351,-0.15809,-0.09815
7639,7788,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,YWVRIVWWLQWNCQ-UHFFFAOYSA-N,-2.971,221.49682,-30.28577,411.32236,5.21963,-736.7857,-0.16547,-0.10202,-736.81742,-0.17399,-0.11404,1126.073629706,-1817.70313,-0.20771,-0.15809
7640,7789,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,YXOVCBUXIDXJMU-UHFFFAOYSA-N,-4.755,384.86402,-37.11617,695.79149,7.5542,-3687.90525,-0.25477,-0.20204,-3687.94088,-0.25171,-0.18526,5039.860744268,-847.40942,-0.15294,-0.08707
7641,7790,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)ccnn3,YXRRFDJICLVBKS-UHFFFAOYSA-N,-4.157,349.06888,-41.07388,596.68619,6.74087,-3064.49592,-0.25528,-0.19839,-3064.53616,-0.24872,-0.18607,4035.203714492,-1817.71376,-0.21725,-0.16063
7642,7791,Nc1c(N)cc(N)c(c12)cc3c(c2)cc(nn3)N,YXWZZCBARWXTIX-UHFFFAOYSA-N,-3.713,217.65499,-41.41033,407.68158,5.18975,-871.50833,-0.17667,-0.11402,-871.55176,-0.1835,-0.12934,1233.420976733,-967.49787,-0.20722,-0.14115
7643,7792,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)ccnn3,YYEVGDLTNKSIPA-UHFFFAOYSA-N,-1.568,223.64837,-40.32164,412.78004,5.23159,-1021.83157,-0.1685,-0.10376,-1021.87276,-0.17535,-0.11738,1540.274944119,-967.50825,-0.22039,-0.14459
7644,7793,Nc1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)cnn3,YYMCHPPAERGUGJ-UHFFFAOYSA-N,-4.146,220.069,-39.67981,408.85782,5.1994,-946.66823,-0.16642,-0.11572,-946.70927,-0.17568,-0.12672,1394.056638921,-3064.52871,-0.24537,-0.19114
7645,7794,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)ccnn3,ZAAPDTBLXSPRIB-UHFFFAOYSA-N,-1.78,268.59392,-45.81448,484.72322,5.82201,-1136.0412,-0.20428,-0.15247,-1136.08108,-0.23022,-0.15703,1791.823019559,-736.80228,-0.1567,-0.10172
7646,7795,c1c(F)c(F)cc(c12)c(F)c3c(c2F)ccnn3,ZABASYGEWBGTOM-UHFFFAOYSA-N,-4.253,263.42446,-44.29764,488.617,5.85397,-1136.03057,-0.19885,-0.14929,-1136.07051,-0.22419,-0.15525,1858.543955095,-681.50541,-0.16511,-0.09679
7647,7796,c1c(F)cc(F)c(c12)cc3c(c2)c(F)c(F)nn3,ZATABGZDBBUTEP-UHFFFAOYSA-N,-4.251,378.02133,-41.46502,630.29249,7.01667,-3687.88535,-0.25141,-0.20899,-3687.925,-0.25058,-0.19816,5375.296404472,-847.41261,-0.14644,-0.0905
7648,7797,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,ZAYDZDWKUGSHFD-UHFFFAOYSA-N,-1.062,293.41644,-35.62335,528.34779,6.18003,-1817.70168,-0.23563,-0.16327,-1817.73579,-0.22798,-0.15393,1993.49249628,-847.3971,-0.15298,-0.08999
7649,7798,Nc1cc(N)cc(c12)cc3c(c2)cc(nn3)N,ZBPYPERLGTUYCY-UHFFFAOYSA-N,-3.565,227.39991,-14.39211,421.0559,5.29951,-1066.62774,-0.21896,-0.14897,-1066.63835,-0.21303,-0.14868,1373.418991553,-868.34318,-0.20798,-0.13576
7650,7799,c1cccc(c12)c(N)c3c(c2)c(N)cnn3,ZCAGZTJGOOFKMC-UHFFFAOYSA-N,-3.111,214.04545,-33.42872,403.09972,5.15215,-796.35558,-0.18392,-0.11587,-796.38871,-0.19224,-0.12731,1098.981048472,-967.4928,-0.20983,-0.14037
7651,7800,c1cc(N)cc(c12)c(N)c3c(c2N)c(N)c(nn3)N,ZCLXDCPPDMRHPJ-UHFFFAOYSA-N,-4.153,312.04595,-65.34475,564.89672,6.47998,-1512.80074,-0.20938,-0.15938,-1512.86,-0.23324,-0.16546,2725.20332905,-967.50781,-0.21498,-0.14585
7652,7801,Nc1cc(N)c(N)c(c12)cc3c(c2N)c(N)cnn3,ZCRBAZZFBJRYAO-UHFFFAOYSA-N,-4.137,237.38302,-38.78845,433.39459,5.40077,-847.39153,-0.15105,-0.08256,-847.43163,-0.16167,-0.0986,1391.592779728,-736.80305,-0.16503,-0.10178
7653,7802,c1cccc(c12)c(F)c3c(c2F)c(F)cnn3,ZCSZOTPTGATRSH-UHFFFAOYSA-N,-3.737,215.72641,-15.17677,404.28725,5.16189,-868.33146,-0.20139,-0.13921,-868.34252,-0.21203,-0.1424,1110.249505586,-3687.94663,-0.25514,-0.20035
7654,7803,c1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)cnn3,ZEJVRWRNFSSZRX-UHFFFAOYSA-N,-4.173,290.44567,-52.66402,512.66409,6.05132,-1324.43099,-0.20938,-0.15822,-1324.47739,-0.23225,-0.16553,2224.864391427,-3064.52937,-0.25559,-0.19726
7655,7804,c1c(F)ccc(c12)c(F)c3c(c2F)cc(F)nn3,ZETDOXWSIYPARQ-UHFFFAOYSA-N,-4.259,212.03482,-31.39746,398.55815,5.11487,-796.35139,-0.18127,-0.11798,-796.38325,-0.18683,-0.13197,1117.166372298,-871.52332,-0.17625,-0.11369
7656,7805,c1cccc(c12)cc3c(c2N)c(N)c(nn3)N,ZEWJDDKBMHUETP-UHFFFAOYSA-N,-3.757,229.47257,-37.34142,422.75713,5.31347,-792.0895,-0.15218,-0.09086,-792.12753,-0.16076,-0.10637,1257.698090778,-1021.85015,-0.16787,-0.10325
7657,7806,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,ZFBSCYONJJSCOA-UHFFFAOYSA-N,-0.802,232.54367,-39.46239,429.23598,5.36664,-792.08913,-0.13676,-0.09157,-792.12894,-0.15042,-0.11044,1239.17335445,-946.68671,-0.16608,-0.1151
7658,7807,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(nn3)S(=O)(=O)O,ZFILMEIYZDORIB-UHFFFAOYSA-N,-0.963,281.93215,-37.29011,502.03519,5.96409,-1817.6931,-0.2162,-0.16067,-1817.72799,-0.2311,-0.15679,2103.361013224,-1136.0631,-0.20537,-0.1518
7659,7808,c1c(O)cc(O)c(c12)cc3c(c2O)cc(nn3)O,ZFYPVDBZAGVRPR-UHFFFAOYSA-N,-2.986,221.87091,-13.19271,413.30991,5.23594,-967.48974,-0.21785,-0.14661,-967.4982,-0.21273,-0.14768,1233.906118153,-1136.0514,-0.19979,-0.14882
7660,7809,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)cnn3,ZGYVKRVIDAHOLB-UHFFFAOYSA-N,-3.057,202.36423,-14.45398,382.29057,4.98137,-670.03202,-0.19548,-0.12943,-670.04228,-0.20858,-0.13825,886.975309011,-3687.92494,-0.25227,-0.20765
7661,7810,Oc1ccc(O)c(c12)cc3c(c2O)c(O)c(nn3)O,ZHGXUBQVRLAGMB-UHFFFAOYSA-N,-2.76,396.12558,-37.84145,631.13501,7.02358,-4311.26628,-0.25241,-0.21503,-4311.3025,-0.25296,-0.20349,6728.99917462,-1817.72403,-0.23623,-0.16254
7662,7811,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)cc(nn3)C(=O)O,ZHORVMRVLDLREX-UHFFFAOYSA-N,-2.923,217.22846,-40.55542,406.44982,5.17964,-871.50831,-0.17289,-0.11257,-871.54852,-0.1792,-0.12883,1244.13175354,-1066.64611,-0.21825,-0.14821
7663,7812,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)ccnn3,ZHRLKBREYKMDGI-UHFFFAOYSA-N,-2.847,248.76897,-37.94662,458.25084,5.60476,-947.65092,-0.20318,-0.14238,-947.68454,-0.219,-0.14745,1417.112336574,-796.3714,-0.18354,-0.11543
7664,7813,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,ZHTBMTSBOZHZMX-UHFFFAOYSA-N,-0.82,221.34943,-30.81135,412.64679,5.2305,-946.68255,-0.17575,-0.12134,-946.71263,-0.1795,-0.12827,1373.703405238,-1512.83011,-0.21046,-0.15858
7665,7814,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)cc(nn3)S(=O)(=O)O,ZINYPZDNDUTFDU-UHFFFAOYSA-N,-2.311,329.7555,-73.56709,631.00648,7.02253,-1701.17884,-0.22031,-0.16658,-1701.24549,-0.23965,-0.17206,3245.433994701,-847.40872,-0.15076,-0.08242
7666,7815,c1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)c(F)nn3,ZISWUQPWKOHFTF-UHFFFAOYSA-N,-4.558,216.29657,-15.02107,405.23732,5.16969,-868.34004,-0.20587,-0.13844,-868.35018,-0.21475,-0.14134,1102.561527251,-868.34599,-0.20279,-0.13869
7667,7816,c1cc(O)cc(c12)cc3c(c2)c(O)c(nn3)O,ZJXPCNNGCXXXSE-UHFFFAOYSA-N,-2.978,219.58609,-44.95829,407.35007,5.18703,-946.65999,-0.17401,-0.10466,-946.70805,-0.17767,-0.12062,1396.242520478,-1324.45356,-0.21055,-0.15766
7668,7817,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(nn3)C(=O)O,ZJZPJMNBLUGPKJ-UHFFFAOYSA-N,-3.011,221.29311,-35.83606,411.20334,5.21865,-946.67777,-0.1658,-0.11387,-946.7142,-0.17469,-0.12329,1386.616600393,-796.36699,-0.18083,-0.11765
7669,7818,c1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)cnn3,ZKCFGDQRDYTENU-UHFFFAOYSA-N,-4.158,224.63176,-39.52312,414.92,5.24915,-1021.83779,-0.1646,-0.11465,-1021.87825,-0.17256,-0.12225,1531.706236666,-792.1063,-0.15204,-0.09063
7670,7819,Fc1cc(F)c(F)c(c12)cc3c(c2)ccnn3,ZKRMLIIDVHSLKS-UHFFFAOYSA-N,-3.713,222.56182,-37.99935,414.58605,5.24641,-946.67765,-0.17025,-0.10992,-946.71598,-0.17992,-0.12271,1377.034527395,-792.10532,-0.13669,-0.0915
7671,7820,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(cnn3)C(=O)O,ZLEVPZMFIBELCO-UHFFFAOYSA-N,-3.038,229.0263,-13.57429,425.12926,5.33294,-1066.63258,-0.22468,-0.14901,-1066.64115,-0.21748,-0.14719,1352.012912926,-1817.71394,-0.2173,-0.16011
7672,7821,c1ccc(O)c(c12)cc3c(c2O)cc(nn3)O,ZLLALWVSTBEJFJ-UHFFFAOYSA-N,-3.377,303.48314,-61.32914,585.30372,6.64745,-1512.78987,-0.21149,-0.16301,-1512.84504,-0.23117,-0.16801,2815.277845221,-967.50619,-0.21729,-0.14601
7673,7822,Nc1ccc(N)c(c12)c(N)c3c(c2)c(N)cnn3,ZNCCWBVTXCCWQG-UHFFFAOYSA-N,-3.753,280.9926,-52.52989,524.15403,6.14561,-1324.40633,-0.20562,-0.15646,-1324.45409,-0.22796,-0.16206,2338.992339056,-670.04238,-0.19666,-0.12912
7674,7823,c1c(N)ccc(c12)c(N)c3c(c2N)cc(nn3)N,ZNSIGKIUGXJLAM-UHFFFAOYSA-N,-3.533,224.64263,-14.91366,414.15908,5.24291,-1066.62409,-0.21403,-0.1444,-1066.63455,-0.2134,-0.1458,1397.335776634,-4311.3117,-0.25329,-0.21353
7675,7824,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)ccnn3,ZNVOUTVQJSIPFN-UHFFFAOYSA-N,-1.887,214.60111,-34.78519,400.27076,5.12893,-871.51209,-0.17746,-0.11378,-871.54733,-0.18206,-0.12229,1258.959279753,-871.52499,-0.17249,-0.11218
7676,7825,Fc1ccc(F)c(c12)cc3c(c2)c(F)c(F)nn3,ZODULEBYZYGJHC-UHFFFAOYSA-N,-4.19,235.19864,-25.13852,428.8218,5.36324,-1194.28231,-0.20445,-0.14484,-1194.30394,-0.22235,-0.14829,1421.303792309,-947.66886,-0.20398,-0.14173
7677,7826,c1cccc(c12)cc3c(c2F)ccnn3,ZPQZEDUPRWVGQO-UHFFFAOYSA-N,-3.55,205.74508,-26.40533,387.05428,5.02046,-721.1913,-0.18401,-0.1155,-721.21693,-0.1897,-0.13036,1010.907067196,-946.70127,-0.17521,-0.1205
7678,7827,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(cnn3)S(=O)(=O)O,ZQTWCOVLGZSXEW-UHFFFAOYSA-N,-0.848,203.97574,-13.203,387.38108,5.02315,-572.07055,-0.17044,-0.07275,-572.08535,-0.17522,-0.07987,795.984931844,-1701.21006,-0.22148,-0.16581
7679,7828,c1cc(O)c(O)c(c12)c(O)c3c(c2)cc(nn3)O,ZSKTWGMLQSGMJT-UHFFFAOYSA-N,-2.977,385.58435,-51.63308,662.42627,7.28038,-3689.11156,-0.22676,-0.15927,-3689.1715,-0.20385,-0.14622,5325.071796779,-868.35434,-0.20736,-0.13791
7680,7829,c1cccc(c12)c(C(=O)O)c3c(c2)cc(nn3)C(=O)O,ZSSCFRGPGHWMLX-UHFFFAOYSA-N,-3.04,289.49651,-61.81905,519.10625,6.10419,-1325.6189,-0.20086,-0.12858,-1325.68474,-0.18868,-0.12217,2284.80912578,-946.67785,-0.17346,-0.10427
7681,7830,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)cc(nn3)O,ZTVQTPIVXZCAQE-UHFFFAOYSA-N,-2.904,220.07178,-37.67427,408.31966,5.19498,-872.68492,-0.15395,-0.06618,-872.73094,-0.16081,-0.0717,1293.545167675,-946.69527,-0.16531,-0.11323
7682,7831,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(nn3)C(=O)O,ZUCTXHOBCAUZQZ-UHFFFAOYSA-N,-2.236,247.68822,-45.53462,454.5698,5.57455,-848.56835,-0.13534,-0.04765,-848.61939,-0.14857,-0.06154,1401.377861902,-1021.85539,-0.16403,-0.11389
7683,7832,Fc1cc(F)cc(c12)cc3c(c2)c(F)cnn3,ZVGYVRFSNJEOAA-UHFFFAOYSA-N,-3.816,252.30329,-40.28508,457.55907,5.59908,-903.8631,-0.12144,-0.04346,-903.90878,-0.13719,-0.05473,1558.54540858,-946.69627,-0.16971,-0.1093
7684,7833,Oc1c(O)cc(O)c(c12)cc3c(c2O)c(O)cnn3,ZVSRRDFQOOPYGL-UHFFFAOYSA-N,-2.759,212.46276,-28.56916,398.00141,5.1103,-722.36553,-0.14415,-0.06965,-722.39884,-0.15446,-0.07932,1035.557064233,-1066.65032,-0.22395,-0.14832
7685,7834,c1cc(O)cc(c12)c(O)c3c(c2O)c(O)c(nn3)O,ZVYSZBFELJDZNS-UHFFFAOYSA-N,-2.868,288.98649,-59.95,517.4173,6.09033,-1325.61154,-0.1883,-0.13044,-1325.67432,-0.1859,-0.13095,2352.634863451,-1512.81867,-0.21266,-0.16227
7686,7835,c1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)c(nn3)O,ZWDTWMZQUWATMF-UHFFFAOYSA-N,-3.019,221.14236,-25.63795,412.8033,5.23178,-682.66771,-0.15365,-0.06145,-682.69619,-0.16351,-0.07154,1018.434860057,-1324.4298,-0.20649,-0.15587
7687,7836,Oc1c(O)ccc(c12)c(O)c3c(c2)c(O)c(nn3)O,ZWRHLVYJPIZVJZ-UHFFFAOYSA-N,-2.939,311.08239,-65.07838,589.32683,6.68047,-1514.01416,-0.18365,-0.12112,-1514.08261,-0.18105,-0.12206,2837.517803118,-1066.64114,-0.21504,-0.14366
7688,7837,Fc1c(F)c(F)cc(c12)cc3c(c2)c(F)c(F)nn3,ZXGQPNVUPPEZKV-UHFFFAOYSA-N,-4.604,370.34479,-49.12243,617.37702,6.91067,-3689.08029,-0.21983,-0.17248,-3689.14038,-0.19838,-0.15889,5524.250600473,-871.52871,-0.17685,-0.11323
7689,7838,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,ZXHVMFXVPIGUFG-UHFFFAOYSA-N,-2.768,268.77677,-51.44888,480.86174,5.79032,-1137.23389,-0.18966,-0.11395,-1137.28973,-0.18461,-0.11454,1873.321844394,-1194.29719,-0.20549,-0.14447
7690,7839,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)ccnn3,ZYEGAWFOFWZLQD-UHFFFAOYSA-N,-2.754,241.29165,-16.04882,438.45585,5.44231,-1266.10329,-0.18086,-0.10259,-1266.12131,-0.17397,-0.0985,1722.332293251,-721.20482,-0.18467,-0.11534
7691,7840,Fc1c(F)ccc(c12)c(F)c3c(c2F)c(F)cnn3,ZYGPYFPTRFOEDY-UHFFFAOYSA-N,-4.339,230.34292,-42.42377,427.93451,5.35596,-947.84418,-0.1597,-0.0638,-947.89142,-0.16951,-0.07453,1388.916333406,-572.07744,-0.17041,-0.0729
7692,7841,c1cc(O)cc(c12)c(O)c3c(c2O)c(O)cnn3,ZYKNBZGXIDCYCH-UHFFFAOYSA-N,-2.94,365.31359,-48.72106,607.99547,6.83368,-3065.70629,-0.21173,-0.15308,-3065.76059,-0.19496,-0.14125,4091.460874748,-3689.15038,-0.22527,-0.15814
7693,7842,c1cccc(c12)cc3c(c2S(=O)(=O)O)ccnn3,ZYKQPUCUSLWNAM-UHFFFAOYSA-N,-2.389,317.63155,-63.51343,583.4441,6.63219,-1514.03053,-0.18341,-0.13217,-1514.09434,-0.18071,-0.12986,2751.964387534,-1325.64423,-0.19984,-0.12794
7694,7843,Oc1cccc(c12)cc3c(c2O)ccnn3,ZZEXBOWHALJDAB-UHFFFAOYSA-N,-3.171,230.34019,-46.27693,427.40718,5.35163,-947.8384,-0.15399,-0.06248,-947.89099,-0.16592,-0.07537,1397.032955246,-872.69938,-0.15353,-0.06596
7695,7844,c1cccc(c12)cc3c(c2)C=CNN3,IVDGNYLVLUHNSS-UHFFFAOYSA-N,-3.572,219.37075,-36.87478,411.1486,5.2182,-797.53329,-0.16557,-0.0676,-797.57413,-0.17398,-0.07473,1136.259198985,-848.58522,-0.13524,-0.04783
7696,7845,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,AAAHZQWDWFOJJB-UHFFFAOYSA-N,-0.557,289.38999,-56.88384,534.23248,6.22832,-1325.61574,-0.17881,-0.11803,-1325.67566,-0.17813,-0.12567,2340.082325408,-903.88139,-0.12147,-0.04357
7697,7846,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,AATQGGBKCUZGQS-UHFFFAOYSA-N,-2.104,325.61731,-36.45501,567.7875,6.5037,-2442.30926,-0.20197,-0.13708,-2442.35,-0.18542,-0.12586,2964.196305081,-722.37815,-0.14408,-0.06969
7698,7847,Oc1cc(O)cc(c12)c(O)c3c(c2O)C=CNN3,AAZNNQADRDFSTP-UHFFFAOYSA-N,-2.969,228.07461,-12.93414,423.70833,5.32128,-968.6849,-0.19326,-0.09049,-968.69911,-0.19073,-0.08944,1263.607830247,-1325.635,-0.18762,-0.12998
7699,7848,Nc1cc(N)cc(c12)c(N)c3c(c2)C(N)=C(N)NN3,ABBFDRPPNWDBDK-UHFFFAOYSA-N,-3.583,254.82519,-41.81673,462.17199,5.63694,-903.86847,-0.13754,-0.04464,-903.91358,-0.15099,-0.05588,1542.866093324,-682.67992,-0.15378,-0.06169
7700,7849,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,ABBTVYBWOZBOQK-UHFFFAOYSA-N,-3.77,377.85228,-48.36649,636.9959,7.07168,-3689.10626,-0.21551,-0.15749,-3689.1625,-0.19807,-0.14657,5469.632105701,-1514.03816,-0.18312,-0.12087
7701,7850,c1cccc(c12)c(O)c3c(c2)C(O)=CNN3,ACDHHNBCZNBBCA-UHFFFAOYSA-N,-3.136,239.6385,-48.62985,437.59839,5.43527,-1173.31646,-0.1471,-0.05839,-1173.37044,-0.15934,-0.06681,1873.04002871,-3689.11933,-0.21826,-0.17139
7702,7851,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,ACJMIFMSVDGFMM-UHFFFAOYSA-N,-2.154,217.17181,-28.66271,405.31675,5.17034,-797.53589,-0.15629,-0.06589,-797.56917,-0.16829,-0.07519,1159.261519166,-1137.25327,-0.18902,-0.11369
7703,7852,c1cc(N)c(N)c(c12)cc3c(c2)C=CNN3,ACKZKHUAEUYMMA-UHFFFAOYSA-N,-3.381,224.83802,-15.37277,415.37107,5.25285,-968.67338,-0.17075,-0.08875,-968.6909,-0.16885,-0.08966,1292.092085887,-1266.11975,-0.18027,-0.10203
7704,7853,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,ADKMPIKFYJEHKW-UHFFFAOYSA-N,-2.509,245.82353,-27.43446,448.08243,5.52131,-1195.48449,-0.16818,-0.09134,-1195.51531,-0.16532,-0.09396,1423.753563937,-947.85999,-0.15941,-0.06375
7705,7854,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C=CNN3,ADWGIOSUWFDLRL-UHFFFAOYSA-N,-0.81,263.88411,-41.48971,481.66404,5.79691,-1137.2366,-0.19493,-0.12863,-1137.28049,-0.18822,-0.12898,1921.212374722,-3065.74034,-0.21064,-0.15208
7706,7855,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,ADZWMUBCXBILIT-UHFFFAOYSA-N,-2.717,222.76404,-13.47675,416.59513,5.2629,-869.53773,-0.18952,-0.08694,-869.55258,-0.18892,-0.08712,1131.313822443,-1514.05375,-0.18262,-0.13171
7707,7856,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C(F)=CNN3,AEUZMRMLPRTRQQ-UHFFFAOYSA-N,-4.749,355.69293,-49.08509,634.47744,7.05101,-3065.72059,-0.2084,-0.1396,-3065.77825,-0.18929,-0.12433,4144.154735014,-947.8542,-0.15382,-0.06246
7708,7857,c1c(O)c(O)c(O)c(c12)cc3c(c2)C(O)=C(O)NN3,AEXIZQGSEBUPRN-UHFFFAOYSA-N,-2.959,406.43817,-55.45229,656.34386,7.23047,-4312.50872,-0.2376,-0.17696,-4312.57397,-0.21655,-0.1582,6809.558641863,-797.54649,-0.16553,-0.06756
7709,7858,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,AFECNVWZEUBXAK-UHFFFAOYSA-N,-0.719,319.56567,-42.55197,555.51699,6.403,-2442.30152,-0.19696,-0.13616,-2442.3504,-0.1827,-0.12784,3171.962220114,-1325.63919,-0.17821,-0.11792
7710,7859,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,AFVUKTFZGOTKCQ-UHFFFAOYSA-N,-2.173,311.22697,-55.44001,555.9175,6.40629,-1514.03439,-0.19971,-0.13594,-1514.09094,-0.1906,-0.13264,2749.896738129,-2442.33617,-0.2012,-0.13648
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7731,7880,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,ARCJXPOMWVBKOE-UHFFFAOYSA-N,-2.133,218.2422,-32.64795,407.67891,5.18973,-797.534,-0.16366,-0.06531,-797.57139,-0.17066,-0.07377,1141.505854344,-797.54148,-0.16402,-0.07123
7732,7881,c1c(N)cc(N)c(c12)cc3c(c2)C(N)=CNN3,ASOOABKBAPZWNF-UHFFFAOYSA-N,-3.368,325.96656,-43.60702,577.455,6.58304,-2442.29305,-0.19815,-0.13269,-2442.34137,-0.18985,-0.12632,3084.026195255,-903.88051,-0.12936,-0.04465
7733,7882,c1c(F)c(F)c(F)c(c12)cc3c(c2)C(F)=C(F)NN3,ASYIFBMSQWYEMM-UHFFFAOYSA-N,-4.879,227.85121,-14.54468,423.15553,5.31674,-968.67617,-0.19789,-0.09785,-968.69237,-0.19644,-0.0954,1270.907018042,-1067.83698,-0.17429,-0.09173
7734,7883,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)C=CNN3,ATAOHOYUPMPXMZ-UHFFFAOYSA-N,-4.046,352.23774,-74.66056,647.9397,7.16149,-1890.78224,-0.20797,-0.15232,-1890.85911,-0.19842,-0.14325,3921.032905857,-2442.33425,-0.1923,-0.1246
7735,7884,c1c(O)c(O)cc(c12)cc3c(c2)C(O)=CNN3,AUAQJJJYXKGAIQ-UHFFFAOYSA-N,-3.645,215.6605,-27.79741,402.49059,5.14715,-797.53286,-0.15483,-0.07527,-797.56518,-0.1697,-0.08061,1171.270581063,-1325.65411,-0.18972,-0.12801
7736,7885,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,AUKBMJRLNFKWFM-UHFFFAOYSA-N,-3.429,231.96938,-16.06496,426.33169,5.34281,-1067.82088,-0.17405,-0.09732,-1067.83869,-0.17036,-0.09539,1415.267920603,-1514.02249,-0.19278,-0.13261
7737,7886,Fc1cc(F)cc(c12)c(F)c3c(c2F)C(F)=CNN3,AUNYNSCOUOQINF-UHFFFAOYSA-N,-4.733,324.95744,-48.7949,592.02955,6.70265,-2442.30079,-0.19622,-0.12572,-2442.35741,-0.18331,-0.11542,3080.318212927,-1137.25292,-0.19012,-0.11969
7738,7887,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,AUUVJZYVSIHYON-UHFFFAOYSA-N,-1.078,234.03399,-44.19646,432.26823,5.39153,-1022.99761,-0.1587,-0.0665,-1023.04743,-0.16769,-0.07519,1535.657895234,-793.27134,-0.14191,-0.06273
7739,7888,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,AUZSUTUJBDMBKH-UHFFFAOYSA-N,-2.057,238.21305,-32.59491,438.57133,5.44325,-793.27464,-0.13989,-0.04566,-793.31079,-0.15316,-0.05837,1272.598200971,-968.69768,-0.19244,-0.09092
7740,7889,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,AVBOVEMPNUIYSM-UHFFFAOYSA-N,-2.021,220.92005,-12.48564,411.43167,5.22052,-869.52819,-0.18055,-0.08524,-869.54224,-0.17896,-0.08705,1147.716943246,-968.69199,-0.18961,-0.09766
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7742,7891,Nc1c(N)cc(N)c(c12)cc3c(c2)C(N)=CNN3,AWIHVTJKCQNVCG-UHFFFAOYSA-N,-3.508,222.79243,-42.69148,413.4838,5.23737,-872.67365,-0.13939,-0.06602,-872.72335,-0.15334,-0.07848,1280.899199843,-1514.05659,-0.18341,-0.13558
7743,7892,Fc1cc(F)c(F)c(c12)cc3c(c2)C=C(F)NN3,AWLYREIGEUUKPC-UHFFFAOYSA-N,-4.117,222.37427,-34.40034,413.04086,5.23373,-872.68602,-0.16176,-0.06541,-872.72715,-0.17207,-0.07637,1284.849163003,-1137.27245,-0.19635,-0.12949
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7751,7900,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,BCPCXECAWNWNGC-UHFFFAOYSA-N,-1.94,314.35267,-61.47391,548.04982,6.34172,-1514.02597,-0.20111,-0.13972,-1514.08909,-0.19223,-0.13516,2712.836184707,-1023.01365,-0.15845,-0.06628
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7753,7902,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)C(F)=CNN3,BDJKLXVPYQHXHD-UHFFFAOYSA-N,-4.626,367.92882,-50.03027,631.54238,7.02693,-3065.72134,-0.21565,-0.1426,-3065.77722,-0.19721,-0.12671,3933.078406161,-869.54034,-0.18027,-0.085
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7755,7904,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)C(O)=C(O)NN3,BFDCFZGMJJGARV-UHFFFAOYSA-N,-3.029,229.36899,-33.45897,424.57098,5.32836,-737.97106,-0.14531,-0.05279,-738.00814,-0.15819,-0.06429,1147.647307378,-872.68932,-0.13913,-0.06585
7756,7905,c1cc(N)c(N)c(c12)c(N)c3c(c2)C=C(N)NN3,BFDLJFHEPHXFIS-UHFFFAOYSA-N,-3.625,247.05946,-44.80277,452.36144,5.55643,-848.57048,-0.1381,-0.04411,-848.62038,-0.15206,-0.05795,1392.979759229,-872.70093,-0.16155,-0.06533
7757,7906,c1cc(F)c(F)c(c12)cc3c(c2F)C=CNN3,BFLKHMMLDULCFZ-UHFFFAOYSA-N,-4.126,270.25651,-43.84636,484.72424,5.82202,-1137.25005,-0.17174,-0.09681,-1137.29595,-0.17122,-0.10284,1866.610015811,-3065.74167,-0.21861,-0.1545
7758,7907,Nc1c(N)cc(N)c(c12)cc3c(c2)C(N)=C(N)NN3,BGAXWAIYMYYDTE-UHFFFAOYSA-N,-3.61,221.63409,-15.08602,412.78166,5.2316,-869.52562,-0.16688,-0.08859,-869.54238,-0.16585,-0.08942,1140.353872697,-793.27213,-0.13455,-0.05002
7759,7908,Oc1c(O)ccc(c12)c(O)c3c(c2)C(O)=CNN3,BGNPKHDOWPWMGO-UHFFFAOYSA-N,-3.101,251.42994,-45.09854,454.76142,5.57612,-903.84917,-0.13377,-0.04793,-903.89826,-0.14797,-0.06082,1557.957790958,-722.38384,-0.16604,-0.07272
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7762,7911,c1cc(N)c(N)c(c12)cc3c(c2N)C(N)=CNN3,BIRRAQPELJWRSP-UHFFFAOYSA-N,-3.457,225.71761,-29.69204,416.67144,5.26353,-737.95646,-0.13812,-0.05464,-737.99045,-0.14936,-0.06653,1165.011791625,-682.67766,-0.15445,-0.0611
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7789,7938,Fc1cccc(c12)c(F)c3c(c2)C=C(F)NN3,BTUNYRGVWSTUTK-UHFFFAOYSA-N,-3.997,208.50835,-15.21517,392.45409,5.06478,-671.22142,-0.15827,-0.07314,-671.23849,-0.16315,-0.07969,916.603445811,-848.58721,-0.13089,-0.04424
7790,7939,c1c(O)c(O)c(O)c(c12)cc3c(c2)C=C(O)NN3,BTWRDZRJXQGIEN-UHFFFAOYSA-N,-3.077,222.67654,-13.67096,415.91199,5.25729,-869.5295,-0.18561,-0.09337,-869.54449,-0.18344,-0.09302,1131.632393975,-3689.15943,-0.2289,-0.16196
7791,7940,c1c(N)c(N)cc(c12)c(N)c3c(c2N)C=CNN3,BUXAMBOEPREDON-UHFFFAOYSA-N,-3.537,299.22236,-56.10281,532.10869,6.21089,-1325.63531,-0.17717,-0.12949,-1325.6909,-0.17752,-0.13407,2223.311255676,-3065.75054,-0.21149,-0.14698
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7793,7942,c1c(N)cc(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,BVSVIBBCWROCLB-UHFFFAOYSA-N,-3.752,321.77859,-46.84659,568.52339,6.50974,-2442.309,-0.21177,-0.12777,-2442.36288,-0.19487,-0.12224,3070.299571082,-869.53286,-0.16556,-0.07997
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7800,7949,c1cc(O)cc(c12)cc3c(c2)C=C(O)NN3,BYXDAGWXQPZYCV-UHFFFAOYSA-N,-3.236,272.87797,-45.0141,491.77658,5.8799,-1137.26622,-0.17768,-0.10281,-1137.31271,-0.17727,-0.10564,1825.670972019,-869.53513,-0.18148,-0.08664
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7802,7951,Oc1c(O)ccc(c12)c(O)c3c(c2O)C=C(O)NN3,BZWFZSJBPAGJFM-UHFFFAOYSA-N,-2.962,226.38337,-35.34867,418.06101,5.27493,-947.85014,-0.15068,-0.05888,-947.89213,-0.16311,-0.06868,1429.852354906,-671.23077,-0.15812,-0.07329
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7804,7953,Fc1c(F)ccc(c12)cc3c(c2F)C=CNN3,CATGOXUMESXBOM-UHFFFAOYSA-N,-4.092,238.53063,-38.70175,438.92906,5.44619,-793.27093,-0.13346,-0.05086,-793.31493,-0.14823,-0.06468,1272.174602064,-1325.65893,-0.17649,-0.12942
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7806,7955,c1cccc(c12)c(F)c3c(c2)C=CNN3,CBJKAZJUTZTNIP-UHFFFAOYSA-N,-3.888,244.79353,-37.94626,446.2639,5.50638,-848.55796,-0.14678,-0.05939,-848.60033,-0.15779,-0.06966,1416.890258067,-2442.33604,-0.2108,-0.12727
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7809,7958,O=C(O)c(c1)ccc(c12)cc3c(c2)C(C(=O)O)=CNN3,CCVJXTQNEGPIOL-UHFFFAOYSA-N,-2.973,216.75421,-30.8316,404.65176,5.16488,-797.5357,-0.16351,-0.06759,-797.57239,-0.16938,-0.07246,1153.002118352,-793.28491,-0.13898,-0.04884
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7811,7960,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=CNN3,CDJZVRRRRNZWSB-UHFFFAOYSA-N,-2.883,208.59755,-12.33746,392.81378,5.06773,-671.22456,-0.17457,-0.07721,-671.23862,-0.17801,-0.083,915.796327074,-1067.83985,-0.19987,-0.09782
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7813,7962,Nc1c(N)ccc(c12)cc3c(c2N)C=C(N)NN3,CELZCZFXSLFSGS-UHFFFAOYSA-N,-3.632,361.64215,-46.86114,651.12216,7.18761,-3065.70744,-0.2103,-0.15044,-3065.75942,-0.19163,-0.13682,3989.791882854,-1137.28285,-0.17727,-0.10283
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7815,7964,Fc1ccc(F)c(c12)c(F)c3c(c2)C(F)=C(F)NN3,CFHDDVZXRZZERW-UHFFFAOYSA-N,-4.796,232.33777,-48.81612,428.90619,5.36393,-1023.00281,-0.15028,-0.05785,-1023.0572,-0.16409,-0.06732,1554.350692722,-947.86495,-0.15047,-0.05872
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7856,8005,Oc1ccc(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,DBCFIUQDJBKNIW-UHFFFAOYSA-N,-3.266,212.2661,-20.21157,399.27662,5.12077,-627.36823,-0.16569,-0.06708,-627.39123,-0.17429,-0.07571,907.40172076,-797.53598,-0.14613,-0.07151
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7860,8009,c1c(O)ccc(c12)c(O)c3c(c2O)C=CNN3,DDICSOMEDSSBET-UHFFFAOYSA-N,-3.542,232.72022,-35.6461,433.06726,5.39808,-737.97562,-0.15098,-0.05339,-738.01551,-0.16591,-0.06689,1124.094717169,-948.86272,-0.17854,-0.11185
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7872,8021,Oc1cc(O)cc(c12)cc3c(c2O)C(O)=CNN3,DLFKGEPLHZPUJV-UHFFFAOYSA-N,-3.071,314.2244,-34.33496,562.58072,6.46097,-2442.30823,-0.20909,-0.13675,-2442.34796,-0.19448,-0.12549,3124.92581968,-1702.42958,-0.18304,-0.12978
7873,8022,c1ccc(N)c(c12)cc3c(c2)C=CNN3,DLXCUAAKDWUYPN-UHFFFAOYSA-N,-3.487,240.64202,-38.11845,444.48928,5.49182,-793.27346,-0.1449,-0.04928,-793.31557,-0.15789,-0.06272,1249.501726998,-737.98976,-0.15122,-0.05355
7874,8023,O=S(=O)(O)c1cccc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,DMDZYZRHUYASOK-UHFFFAOYSA-N,-1.471,218.7221,-29.35229,409.25208,5.20264,-797.53996,-0.16782,-0.06533,-797.57406,-0.17499,-0.07337,1143.977744686,-872.69126,-0.14561,-0.07052
7875,8024,c1ccc(N)c(c12)cc3c(c2N)C(N)=CNN3,DMEMIRDBFNSHRG-UHFFFAOYSA-N,-3.353,229.31958,-33.73066,424.77157,5.33,-737.95589,-0.14883,-0.06596,-737.99453,-0.16044,-0.07655,1146.007119673,-1325.65504,-0.17832,-0.12215
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7877,8026,c1c(N)cc(N)c(c12)cc3c(c2)C=C(N)NN3,DMNQGRTUGGUCKU-UHFFFAOYSA-N,-3.283,229.23397,-13.56277,426.79459,5.3466,-968.68398,-0.19589,-0.09285,-968.69869,-0.19174,-0.09101,1254.116090947,-1266.12603,-0.18642,-0.10264
7878,8027,c1c(O)ccc(c12)c(O)c3c(c2O)C(O)=CNN3,DNKSZJXGDNDERS-UHFFFAOYSA-N,-3.196,333.16729,-63.10181,620.55238,6.93673,-1702.41785,-0.20755,-0.15019,-1702.4819,-0.1982,-0.14159,3333.81738761,-2442.33744,-0.20309,-0.13057
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7880,8029,c1c(O)c(O)c(O)c(c12)cc3c(c2O)C(O)=CNN3,DOKVXWAKBDLEAF-UHFFFAOYSA-N,-3.029,222.86767,-35.32822,413.82361,5.24015,-872.68852,-0.16064,-0.06245,-872.73012,-0.16996,-0.07159,1277.776388494,-737.98261,-0.14688,-0.06138
7881,8030,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,DOSRRBYFCNSDRP-UHFFFAOYSA-N,-5.05,295.67481,-58.77128,520.16467,6.11287,-1325.63867,-0.18372,-0.11143,-1325.70025,-0.18263,-0.12066,2272.310702605,-3065.7494,-0.21451,-0.14956
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7883,8032,Nc1cccc(c12)cc3c(c2N)C(N)=C(N)NN3,DPSWVFZAMBAHPV-UHFFFAOYSA-N,-3.311,219.55943,-13.47529,408.23265,5.19427,-869.52838,-0.18088,-0.08526,-869.54356,-0.17992,-0.08736,1159.817663334,-1514.03876,-0.18622,-0.11214
7884,8033,c1cccc(c12)c(N)c3c(c2)C(N)=C(N)NN3,DQONBZNHOCRKNM-UHFFFAOYSA-N,-3.157,225.08153,-40.35106,419.61708,5.2877,-872.68443,-0.15989,-0.06579,-872.73016,-0.17079,-0.07788,1271.07363881,-793.26956,-0.1283,-0.05313
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7886,8035,Oc1cc(O)c(O)c(c12)cc3c(c2)C=C(O)NN3,DRRPONYUZCVVCV-UHFFFAOYSA-N,-3.119,235.58291,-33.08726,432.99871,5.39752,-793.27066,-0.13623,-0.04859,-793.30803,-0.14959,-0.05962,1289.756015788,-793.28986,-0.14501,-0.0498
7887,8036,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=CNN3,DSEZOXICDFFWQW-UHFFFAOYSA-N,-2.151,401.89548,-56.6505,706.7412,7.64407,-3689.12253,-0.22275,-0.15847,-3689.18677,-0.20194,-0.14104,5127.08770792,-797.55251,-0.16771,-0.06527
7888,8037,c1c(N)ccc(c12)cc3c(c2N)C(N)=C(N)NN3,DSIRSXCDUUIINQ-UHFFFAOYSA-N,-3.362,228.39302,-38.50871,422.95272,5.31508,-947.83609,-0.16161,-0.07113,-947.88204,-0.17105,-0.07937,1406.340932582,-737.97072,-0.14883,-0.06586
7889,8038,O=S(=O)(O)c1cccc(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,DTNUBAZYSWPZLN-UHFFFAOYSA-N,-1.062,310.04654,-65.24089,567.76964,6.50356,-1514.0077,-0.1831,-0.11996,-1514.07708,-0.18129,-0.1233,2866.080499218,-1137.2613,-0.16987,-0.11489
7890,8039,c1c(N)c(N)c(N)c(c12)cc3c(c2)C=C(N)NN3,DUTRJWNURHSBNL-UHFFFAOYSA-N,-3.61,228.20006,-12.45819,423.62437,5.32059,-968.66796,-0.18365,-0.0901,-968.68163,-0.17882,-0.08937,1269.724629082,-968.69782,-0.19558,-0.09259
7891,8040,c1c(O)c(O)cc(c12)c(O)c3c(c2)C=CNN3,DUVRCUPIOZGXEP-UHFFFAOYSA-N,-3.686,228.06409,-30.2364,421.29175,5.30144,-737.95822,-0.13983,-0.06084,-737.99204,-0.15078,-0.07346,1157.163637585,-1702.44591,-0.20655,-0.14941
7892,8041,Nc1ccc(N)c(c12)cc3c(c2)C(N)=CNN3,DVDKLLVIDZSRPS-UHFFFAOYSA-N,-3.502,287.36794,-48.89843,525.9645,6.16047,-1325.63012,-0.1957,-0.12758,-1325.68191,-0.18825,-0.12724,2317.956073964,-647.23329,-0.16439,-0.06982
7893,8042,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,DXOBLTFJCJGGHC-UHFFFAOYSA-N,-2.742,236.6431,-15.89745,432.4676,5.39316,-1166.96363,-0.17755,-0.09807,-1166.98162,-0.17214,-0.09551,1564.30553162,-872.70261,-0.16037,-0.06221
7894,8043,Fc1c(F)cc(F)c(c12)cc3c(c2)C=C(F)NN3,DXYKCUABWNEFCG-UHFFFAOYSA-N,-4.11,224.36042,-45.51099,418.78852,5.2809,-872.68791,-0.16069,-0.061,-872.73894,-0.17148,-0.07047,1265.021778359,-1325.66249,-0.18318,-0.11131
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7896,8045,c1cc(O)cc(c12)cc3c(c2)C=CNN3,DZOUCEOBLSOJDT-UHFFFAOYSA-N,-3.412,292.7865,-55.79903,514.49154,6.06631,-1325.64576,-0.18107,-0.10601,-1325.70423,-0.18078,-0.11019,2293.676553871,-869.54072,-0.18063,-0.08509
7897,8046,c1c(O)c(O)c(O)c(c12)cc3c(c2O)C=CNN3,DZSZMEGUEMNWIB-UHFFFAOYSA-N,-3.012,232.32568,-32.97942,432.32888,5.39202,-737.96624,-0.14049,-0.05948,-738.00414,-0.15089,-0.07173,1127.925979431,-872.69884,-0.15972,-0.06576
7898,8047,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=CNN3,FADHDDBHIBUJQA-UHFFFAOYSA-N,-2.059,229.30109,-46.61851,425.39613,5.33513,-947.84324,-0.16181,-0.05971,-947.89607,-0.17252,-0.06914,1397.426839222,-959.17895,-0.1249,-0.04336
7899,8048,Fc1cc(F)cc(c12)c(F)c3c(c2F)C(F)=C(F)NN3,FAUCKVUBAMUPOR-UHFFFAOYSA-N,-5.127,421.49566,-49.94732,681.93669,7.4405,-4312.50323,-0.23087,-0.17829,-4312.5605,-0.20756,-0.16098,6496.515555938,-793.2859,-0.13634,-0.04879
7900,8049,Fc1ccc(F)c(c12)cc3c(c2F)C=CNN3,FAXIXBSKXNOEDX-UHFFFAOYSA-N,-3.998,225.57801,-42.30301,421.32292,5.3017,-872.68602,-0.16448,-0.06913,-872.73353,-0.17365,-0.07909,1257.582251443,-3689.16249,-0.22114,-0.15717
7901,8050,Oc1ccc(O)c(c12)cc3c(c2)C(O)=C(O)NN3,FAXRHGRTQLRIGS-UHFFFAOYSA-N,-3.215,222.1685,-25.17384,415.54023,5.25424,-682.66686,-0.14919,-0.06687,-682.69574,-0.15556,-0.07682,1021.342432985,-947.85155,-0.16135,-0.07084
7902,8051,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C(N)=C(N)NN3,FCHRFFCEZGSSPY-UHFFFAOYSA-N,-3.605,287.36027,-55.41662,534.29502,6.22884,-1325.62095,-0.18968,-0.12579,-1325.67911,-0.18531,-0.12469,2381.94376649,-1514.03105,-0.18246,-0.11971
7903,8052,c1ccc(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,FCOFZCBHRWDTJY-UHFFFAOYSA-N,-3.607,243.17923,-36.70497,442.58324,5.47618,-848.56166,-0.13689,-0.0521,-848.6032,-0.1496,-0.06192,1422.005970537,-968.68132,-0.18341,-0.08986
7904,8053,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,FDSZNRDONLZFBH-UHFFFAOYSA-N,-0.505,226.01444,-37.03549,417.15421,5.26749,-947.84173,-0.14246,-0.06227,-947.88569,-0.15564,-0.07123,1426.36055577,-737.97176,-0.13947,-0.061
7905,8054,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)C(O)=CNN3,FDXQCRKVTWUIFN-UHFFFAOYSA-N,-2.896,250.46206,-34.43266,457.72738,5.60046,-948.8532,-0.18587,-0.10498,-948.88915,-0.18501,-0.11017,1444.493273258,-1325.65397,-0.19474,-0.12684
7906,8055,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,FFJXQKKPCTYJAH-UHFFFAOYSA-N,-2.421,293.80735,-51.28572,557.47094,6.41904,-1325.63353,-0.17511,-0.12387,-1325.68535,-0.17692,-0.12892,2281.135630311,-1166.97884,-0.17718,-0.09761
7907,8056,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)C=CNN3,FFMUTYBYOANHDX-UHFFFAOYSA-N,-4.291,247.0238,-40.14695,451.78699,5.55171,-848.56708,-0.14044,-0.04706,-848.61281,-0.15312,-0.06028,1403.426433106,-872.70176,-0.16062,-0.06095
7908,8057,c1cccc(c12)cc3c(c2N)C(N)=C(N)NN3,FFQJSWAFPOXEKV-UHFFFAOYSA-N,-3.09,227.4469,-43.91781,421.68372,5.30466,-947.8385,-0.15622,-0.0657,-947.88716,-0.1663,-0.07574,1419.614424073,-947.86764,-0.16087,-0.06285
7909,8058,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,FFZFERUGCFNLOO-UHFFFAOYSA-N,-1.889,246.00244,-41.95674,449.80351,5.53543,-848.57039,-0.13093,-0.03987,-848.61656,-0.1455,-0.05344,1410.08632963,-1325.66704,-0.18065,-0.10609
7910,8059,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)C(F)=CNN3,FGMBPZQBVWBRJK-UHFFFAOYSA-N,-4.865,214.73768,-30.81357,404.08617,5.16024,-722.37728,-0.1605,-0.0649,-722.41248,-0.16987,-0.0747,1014.520290353,-737.98057,-0.14029,-0.05968
7911,8060,Oc1cc(O)cc(c12)c(O)c3c(c2)C=C(O)NN3,FHHSVAJUYSJPLI-UHFFFAOYSA-N,-3.124,383.69395,-38.88895,672.41234,7.36234,-3689.12591,-0.23003,-0.1564,-3689.16916,-0.20862,-0.13813,5296.466834862,-947.85919,-0.16159,-0.05954
7912,8061,Oc1cc(O)cc(c12)cc3c(c2O)C(O)=C(O)NN3,FHKSNIUONWPBJP-UHFFFAOYSA-N,-3.117,220.21179,-32.57785,412.98614,5.23328,-797.53813,-0.16411,-0.06493,-797.5752,-0.17338,-0.0745,1130.424782622,-4312.54664,-0.22929,-0.17713
7913,8062,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=CNN3,FHNSUWIWEHORRO-UHFFFAOYSA-N,-2.048,229.07618,-13.84183,426.1918,5.34166,-968.6886,-0.19239,-0.08931,-968.70357,-0.18858,-0.0882,1260.0215113,-872.7006,-0.16416,-0.06907
7914,8063,c1cc(N)cc(c12)cc3c(c2)C(N)=C(N)NN3,FIAHFMVGXASVKF-UHFFFAOYSA-N,-3.009,237.73937,-13.98651,436.05784,5.42263,-1166.97612,-0.19774,-0.09512,-1166.99154,-0.19229,-0.09174,1559.774857719,-682.67896,-0.14892,-0.06698
7915,8064,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)C=C(O)NN3,FIOVWJOIDCBIFW-UHFFFAOYSA-N,-2.894,220.74268,-16.4043,410.69654,5.21449,-869.52722,-0.16561,-0.08486,-869.54556,-0.16571,-0.08653,1149.471019783,-1325.64357,-0.18896,-0.12531
7916,8065,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,FIUIBBXHKQFYEL-UHFFFAOYSA-N,-0.578,427.04677,-51.31233,679.25835,7.41852,-4312.51913,-0.23235,-0.17553,-4312.57693,-0.21188,-0.15785,6614.728859173,-848.57784,-0.13678,-0.0522
7917,8066,c1c(O)cc(O)c(c12)cc3c(c2)C(O)=C(O)NN3,FJQIJHIUBWPMGF-UHFFFAOYSA-N,-3.248,223.50948,-38.43557,416.12293,5.25902,-872.693,-0.15918,-0.0597,-872.73533,-0.17032,-0.06921,1276.114184995,-947.8579,-0.1422,-0.06219
7918,8067,c1cccc(c12)cc3c(c2)C(N)=C(N)NN3,FJUBPRSWJBJOFG-UHFFFAOYSA-N,-2.873,314.48308,-60.39677,564.73457,6.47865,-1514.02804,-0.20146,-0.13467,-1514.08985,-0.19223,-0.13165,2719.519372433,-948.86872,-0.18544,-0.10487
7919,8068,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,FJYJXECLBJGEPA-UHFFFAOYSA-N,-2.132,353.42251,-47.98109,621.41608,6.94382,-3065.71949,-0.21668,-0.14772,-3065.77492,-0.19451,-0.13768,4092.438853304,-1325.65659,-0.17439,-0.12374
7920,8069,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)C=CNN3,FKJSUWRWNSXMFM-UHFFFAOYSA-N,-4.02,239.23309,-34.97917,440.99635,5.46316,-793.2759,-0.14242,-0.04575,-793.31523,-0.1575,-0.05862,1266.873245393,-848.58462,-0.14038,-0.04736
7921,8070,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C=CNN3,FKRLDFCDJCCWFI-UHFFFAOYSA-N,-2.834,222.73598,-27.52717,416.78149,5.26443,-682.67464,-0.15834,-0.05928,-682.70539,-0.16885,-0.07084,1014.183882158,-947.85502,-0.15597,-0.06552
7922,8071,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=CNN3,FKSXFIWSIVJYSE-UHFFFAOYSA-N,-3.359,221.75193,-32.44593,412.0041,5.22522,-872.69447,-0.15557,-0.06825,-872.73253,-0.16798,-0.07549,1291.133970938,-848.58677,-0.13095,-0.0401
7923,8072,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,FKZOKPXVEWPWDF-UHFFFAOYSA-N,-1.987,331.1487,-50.60277,576.73805,6.57716,-2442.31229,-0.2016,-0.11587,-2442.3707,-0.18742,-0.10641,2993.771668651,-722.38893,-0.16046,-0.06488
7924,8073,c1c(N)cc(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,FMYCKIFJYZPGRT-UHFFFAOYSA-N,-3.613,317.67529,-62.72358,593.46064,6.7144,-1514.02159,-0.18197,-0.12446,-1514.08617,-0.18122,-0.12501,2738.596847767,-3689.16668,-0.22855,-0.15507
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7926,8075,Nc1cc(N)cc(c12)c(N)c3c(c2N)C=C(N)NN3,FNFYNVFLKWREDO-UHFFFAOYSA-N,-3.757,311.84616,-71.36769,559.73962,6.43766,-1514.00264,-0.19571,-0.12476,-1514.07789,-0.18916,-0.12477,2778.552570463,-968.70204,-0.19199,-0.08889
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7944,8093,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)C(F)=CNN3,FWAYAQRNZDYNPA-UHFFFAOYSA-N,-4.901,230.1967,-15.94176,422.18718,5.30879,-1067.81585,-0.17453,-0.09328,-1067.834,-0.17149,-0.09232,1428.793200768,-1702.43136,-0.18353,-0.14155
7945,8094,c1ccc(F)c(c12)cc3c(c2F)C=C(F)NN3,FWFRBGLVKMOMGQ-UHFFFAOYSA-N,-3.966,342.84344,-51.62088,587.88334,6.66862,-3065.70175,-0.21455,-0.15359,-3065.76126,-0.19648,-0.14063,4260.366696888,-737.97877,-0.14724,-0.05733
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7949,8098,c1c(N)cc(N)c(c12)cc3c(c2N)C=CNN3,FZAIHLVCXAPUKY-UHFFFAOYSA-N,-3.509,298.98827,-50.89746,532.1585,6.2113,-1325.65303,-0.17788,-0.1288,-1325.70216,-0.17755,-0.13097,2226.306180337,-722.39115,-0.16332,-0.06706
7950,8099,c1c(O)c(O)cc(c12)c(O)c3c(c2O)C(O)=CNN3,FZFPKCLWNRSXET-UHFFFAOYSA-N,-2.883,213.12945,-27.79006,400.37299,5.12977,-722.37528,-0.16039,-0.07042,-722.40789,-0.1692,-0.07673,1022.061913644,-848.57949,-0.14407,-0.054
7951,8100,c1ccc(F)c(c12)cc3c(c2)C(F)=C(F)NN3,GBMFLQFSBNWVRE-UHFFFAOYSA-N,-4.524,306.64568,-60.5868,563.36642,6.46742,-1514.00955,-0.20026,-0.13967,-1514.07182,-0.19206,-0.13554,2822.123435909,-797.54462,-0.16851,-0.07385
7952,8101,c1ccc(N)c(c12)cc3c(c2)C(N)=CNN3,GBPAAXWSPRFEFL-UHFFFAOYSA-N,-3.363,439.94679,-54.69478,692.96817,7.53103,-4935.89414,-0.2607,-0.19666,-4935.95769,-0.23425,-0.17499,8064.397054218,-903.86072,-0.12677,-0.04503
7953,8102,c1c(O)c(O)cc(c12)cc3c(c2)C=CNN3,GBWOXBLPSSYCAJ-UHFFFAOYSA-N,-3.66,273.25832,-43.85759,497.89802,5.93013,-1137.24142,-0.18286,-0.11578,-1137.28623,-0.18149,-0.12357,1853.207562605,-948.85337,-0.18093,-0.1054
7954,8103,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)C(N)=CNN3,GCKLNZXHQRASJE-UHFFFAOYSA-N,-3.917,215.58883,-12.93105,404.2393,5.1615,-770.38063,-0.17699,-0.08158,-770.39516,-0.17767,-0.08487,1019.586849402,-682.68079,-0.15027,-0.05872
7955,8104,c1c(O)ccc(c12)cc3c(c2O)C(O)=CNN3,GCPIRNGBKPNNSN-UHFFFAOYSA-N,-3.535,336.76078,-47.11844,598.45978,6.75542,-2442.30728,-0.20039,-0.12701,-2442.36023,-0.18592,-0.11409,2921.727222482,-793.2785,-0.15238,-0.05887
7956,8105,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,GCVDKJGBFFNMQF-UHFFFAOYSA-N,-4.049,222.25427,-28.35738,415.33425,5.25255,-682.66854,-0.15638,-0.06165,-682.70048,-0.16889,-0.07289,1013.956620681,-3689.16012,-0.22893,-0.16276
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7961,8110,c1cc(F)c(F)c(c12)c(F)c3c(c2F)C(F)=CNN3,GEPNELLWTYWULL-UHFFFAOYSA-N,-4.753,352.02325,-41.86468,614.48307,6.88692,-3065.72852,-0.23561,-0.14818,-3065.7777,-0.21132,-0.12928,4128.219105735,-968.69325,-0.17079,-0.08808
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7974,8123,Oc1c(O)ccc(c12)cc3c(c2O)C(O)=C(O)NN3,GISDWQHDDFYDSQ-UHFFFAOYSA-N,-3.162,233.77028,-14.48382,431.35007,5.38399,-1067.81971,-0.19947,-0.09702,-1067.83586,-0.19467,-0.09316,1406.740521873,-3065.76098,-0.23432,-0.14713
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8042,8191,Oc1c(O)c(O)cc(c12)cc3c(c2)C=C(O)NN3,HUYWZNLATORVFM-UHFFFAOYSA-N,-3.084,214.89776,-24.0782,400.55268,5.13124,-797.53661,-0.1639,-0.0708,-797.56622,-0.17044,-0.07642,1176.420198299,-1702.42999,-0.18716,-0.11392
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8059,8208,c1ccc(O)c(c12)c(O)c3c(c2O)C=CNN3,ICBZLTVWEPOJOK-UHFFFAOYSA-N,-3.307,332.23881,-66.93771,641.38581,7.10771,-1702.41331,-0.20233,-0.1402,-1702.48094,-0.19142,-0.13504,3274.770648272,-968.68851,-0.19608,-0.09583
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8063,8212,c1c(F)c(F)cc(c12)cc3c(c2)C(F)=C(F)NN3,IDJLKOHVOXDTLB-UHFFFAOYSA-N,-4.757,235.88619,-38.90191,433.31055,5.40008,-793.25419,-0.13586,-0.05372,-793.29735,-0.14769,-0.06562,1283.01383862,-1166.98728,-0.20364,-0.10419
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8066,8215,c1ccc(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,IEXXHJOWWUUWJR-UHFFFAOYSA-N,-3.195,273.62743,-45.64735,493.21796,5.89173,-1137.24392,-0.17747,-0.11818,-1137.29011,-0.17553,-0.12173,1802.810569863,-947.85376,-0.15057,-0.06772
8067,8216,c1c(F)c(F)c(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,IFNSREPQQUWKDV-UHFFFAOYSA-N,-5.065,221.69309,-24.66088,414.32552,5.24427,-682.67816,-0.15737,-0.05934,-682.70564,-0.1678,-0.07058,1026.303905707,-947.86263,-0.15742,-0.06062
8068,8217,c1cccc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,IFVYHWYXMRVURG-UHFFFAOYSA-N,-3.339,223.35246,-33.39377,415.58391,5.2546,-872.69497,-0.16169,-0.06099,-872.73384,-0.1721,-0.07071,1279.924472821,-797.54602,-0.16933,-0.07068
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8070,8219,Oc1cc(O)c(O)c(c12)cc3c(c2O)C(O)=CNN3,IGDIVBJAIQDXDF-UHFFFAOYSA-N,-3.048,232.22851,-33.22408,431.71428,5.38698,-737.96647,-0.14423,-0.06042,-738.00457,-0.15429,-0.07264,1128.837950347,-869.53827,-0.19259,-0.09094
8071,8220,c1cc(O)c(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,IHMZZRHAGXAWKW-UHFFFAOYSA-N,-3.1,214.85312,-25.20423,404.58526,5.16434,-722.37817,-0.16735,-0.07355,-722.40524,-0.17351,-0.08151,1022.343687975,-869.54337,-0.18923,-0.08646
8072,8221,c1c(O)ccc(c12)c(O)c3c(c2)C=C(O)NN3,IHSFYKJTULAVRH-UHFFFAOYSA-N,-3.543,272.56101,-47.28446,490.45845,5.86908,-1137.24649,-0.17465,-0.10891,-1137.29519,-0.17414,-0.11544,1845.419734062,-1702.4416,-0.20114,-0.13938
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8074,8223,Fc1cccc(c12)cc3c(c2)C(F)=C(F)NN3,IIEYHUFJKLKKSM-UHFFFAOYSA-N,-4.465,227.35359,-14.46625,421.35499,5.30196,-968.68245,-0.19354,-0.08869,-968.69839,-0.19025,-0.08805,1276.478368352,-1818.91373,-0.18529,-0.11284
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8090,8239,c1cccc(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,IOOXQDGKMPZNNI-UHFFFAOYSA-N,-1.169,224.60875,-41.18148,418.16267,5.27576,-872.67827,-0.15762,-0.0661,-872.72648,-0.16961,-0.07889,1271.411042346,-1023.02186,-0.15351,-0.06672
8091,8240,Fc1ccc(F)c(c12)c(F)c3c(c2)C=C(F)NN3,IQMTUIYZDZLORW-UHFFFAOYSA-N,-4.271,222.88827,-34.29522,415.04915,5.25021,-872.68997,-0.16274,-0.06467,-872.72925,-0.17087,-0.07551,1288.109272448,-2442.32528,-0.20199,-0.14019
8092,8241,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,IQRWBCQFKAIJQQ-UHFFFAOYSA-N,-3.182,399.1358,-52.02037,662.57211,7.28158,-3689.11125,-0.22312,-0.16319,-3689.16984,-0.20306,-0.14935,5214.938667372,-1325.65719,-0.1774,-0.12781
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8094,8243,Oc1c(O)cc(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,IUKBMLDFXYKUEO-UHFFFAOYSA-N,-3.162,240.4568,-40.50637,443.44381,5.48324,-793.26522,-0.14254,-0.05536,-793.31159,-0.15407,-0.06875,1255.196235782,-1067.83528,-0.1735,-0.09126
8095,8244,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,IUKCAZIIUPVAPQ-UHFFFAOYSA-N,-0.965,272.71159,-45.29181,491.32817,5.87622,-1137.26581,-0.17751,-0.10386,-1137.31262,-0.17762,-0.11103,1832.345243056,-947.86288,-0.16128,-0.06523
8096,8245,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,IVGNKQKNSANTKO-UHFFFAOYSA-N,-2.036,220.65142,-37.83819,414.09506,5.24238,-797.53742,-0.16281,-0.0648,-797.58019,-0.17287,-0.07416,1125.398011889,-737.98102,-0.15195,-0.05734
8097,8246,Nc1cc(N)cc(c12)cc3c(c2)C=C(N)NN3,IVPDPETYMXTPHS-UHFFFAOYSA-N,-3.282,387.5315,-43.58202,713.16966,7.69682,-3689.12457,-0.22491,-0.15147,-3689.17356,-0.20551,-0.13503,5192.623481983,-793.28066,-0.14382,-0.05817
8098,8247,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C=CNN3,IVQDLIVHILKQDX-UHFFFAOYSA-N,-4.359,371.98574,-51.38212,632.60395,7.03564,-3689.09709,-0.22313,-0.16372,-3689.15797,-0.20163,-0.15008,5470.776074527,-869.54231,-0.16681,-0.08575
8099,8248,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)C=C(O)NN3,IVSFVPWBYWYKSI-UHFFFAOYSA-N,-2.829,212.24879,-20.70305,399.12739,5.11955,-627.36839,-0.16228,-0.06757,-627.39184,-0.17031,-0.07594,906.968388136,-4312.55152,-0.23152,-0.17327
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8101,8250,Nc1c(N)ccc(c12)cc3c(c2)C(N)=C(N)NN3,IWIUIGFMCFTBNJ-UHFFFAOYSA-N,-3.309,215.71459,-13.38805,404.19332,5.16112,-770.37464,-0.18149,-0.08707,-770.38944,-0.18221,-0.08938,1021.378291718,-948.86185,-0.17175,-0.10619
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8108,8257,c1ccc(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,IZPBRPOGJHGUFJ-UHFFFAOYSA-N,-3.318,209.14087,-20.73401,395.14615,5.08687,-647.21819,-0.16942,-0.07695,-647.24105,-0.17553,-0.08473,908.158521307,-1137.2827,-0.17704,-0.10393
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8110,8259,c1c(N)c(N)cc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,IZUVGXPKHQEYCI-UHFFFAOYSA-N,-3.43,316.90387,-60.65747,585.05803,6.64544,-1514.0208,-0.1837,-0.129,-1514.08122,-0.18294,-0.12968,2780.400532306,-3689.16572,-0.22344,-0.15017
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8112,8261,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=CNN3,JAQDBAIZQHLXLR-UHFFFAOYSA-N,-2.768,237.98945,-15.3237,435.47789,5.41787,-1166.96227,-0.17721,-0.09848,-1166.97924,-0.17126,-0.09495,1555.515668843,-627.37858,-0.16233,-0.06764
8113,8262,Oc1cc(O)cc(c12)cc3c(c2)C=C(O)NN3,JAWRYAPGFIIZSV-UHFFFAOYSA-N,-3.434,219.41503,-34.22369,410.33906,5.21156,-797.52943,-0.15833,-0.06559,-797.56957,-0.17046,-0.07676,1144.113872696,-1067.84201,-0.19855,-0.09929
8114,8263,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,JBEBAMJPPBRJGJ-UHFFFAOYSA-N,-0.615,238.2509,-14.6538,437.38073,5.43348,-1166.97076,-0.20335,-0.10547,-1166.987,-0.19908,-0.10047,1554.011493703,-770.38554,-0.18122,-0.08698
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8116,8265,Nc1cccc(c12)cc3c(c2)C=CNN3,JBNBNULBOMVTHB-UHFFFAOYSA-N,-3.486,215.5431,-29.3789,406.80376,5.18254,-722.38306,-0.175,-0.0713,-722.41593,-0.18173,-0.07865,1002.576285497,-3689.14046,-0.22522,-0.16269
8117,8266,Fc1cc(F)c(F)c(c12)cc3c(c2)C(F)=C(F)NN3,JCAYMIVZXJIVFK-UHFFFAOYSA-N,-4.908,248.41156,-44.31388,455.19742,5.5797,-848.56204,-0.13641,-0.05548,-848.61095,-0.14827,-0.06796,1392.754693626,-1067.82978,-0.17382,-0.09635
8118,8267,c1ccc(F)c(c12)cc3c(c2)C(F)=CNN3,JCPAXUMIFYAYAR-UHFFFAOYSA-N,-3.802,242.95873,-42.71239,442.6761,5.47694,-848.54973,-0.131,-0.05099,-848.59763,-0.14743,-0.06497,1420.650191446,-1702.4095,-0.19709,-0.1418
8119,8268,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,JDMYSHFWHLPUKL-UHFFFAOYSA-N,-0.919,316.71426,-66.52541,613.31866,6.87737,-1514.01339,-0.18403,-0.1356,-1514.07973,-0.18277,-0.13846,2747.97858989,-797.54419,-0.14104,-0.06537
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8121,8270,Fc1c(F)ccc(c12)c(F)c3c(c2F)C(F)=CNN3,JEPDMLUIMBVOCN-UHFFFAOYSA-N,-4.797,270.19191,-43.78821,505.31588,5.99101,-1137.25349,-0.17457,-0.10817,-1137.29932,-0.17463,-0.1107,1864.828178955,-647.22732,-0.16921,-0.07709
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8123,8272,c1c(O)cc(O)c(c12)c(O)c3c(c2)C=CNN3,JFQCBHBHTQJWFG-UHFFFAOYSA-N,-3.55,228.74295,-13.3091,425.09973,5.3327,-968.67081,-0.18721,-0.0956,-968.68543,-0.18297,-0.09332,1258.156035447,-1514.04505,-0.18298,-0.12858
8124,8273,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C(N)=C(N)NN3,JFTWKQXOIFTAQE-UHFFFAOYSA-N,-3.602,253.02388,-43.44488,458.26778,5.6049,-903.86005,-0.13851,-0.05144,-903.90687,-0.15252,-0.06251,1556.515296381,-770.39366,-0.18753,-0.08229
8125,8274,c1cccc(c12)cc3c(c2)C(O)=CNN3,JGWRKAOWQBDPQP-UHFFFAOYSA-N,-3.447,232.10124,-14.35375,426.9279,5.3477,-1067.82022,-0.18014,-0.09556,-1067.83633,-0.17588,-0.09392,1413.451583942,-1166.97738,-0.17675,-0.09805
8126,8275,Nc1cccc(c12)cc3c(c2)C=C(N)NN3,JGZKFWORGVIDPB-UHFFFAOYSA-N,-3.196,223.1089,-42.89006,416.23315,5.25993,-872.68558,-0.16056,-0.07015,-872.73359,-0.17109,-0.07756,1275.066039847,-797.54257,-0.15828,-0.06564
8127,8276,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,JHAUMRJOFVQHND-UHFFFAOYSA-N,-2.244,253.55827,-42.83042,459.01482,5.61103,-903.8532,-0.12731,-0.04227,-903.90084,-0.14403,-0.05662,1556.63685722,-1166.98645,-0.20284,-0.10494
8128,8277,c1ccc(F)c(c12)cc3c(c2)C=C(F)NN3,JHYGIVKNRPVAGQ-UHFFFAOYSA-N,-4.047,315.39366,-63.64244,552.80778,6.38077,-1514.02131,-0.20326,-0.13488,-1514.0874,-0.19151,-0.13025,2694.093790265,-1325.65407,-0.18086,-0.13158
8129,8278,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C(F)=CNN3,JIIWIJMUESJCBV-UHFFFAOYSA-N,-4.827,387.61287,-43.45492,664.21776,7.29509,-3689.1265,-0.22891,-0.16172,-3689.17622,-0.20402,-0.1446,5151.797158299,-722.39494,-0.17496,-0.07133
8130,8279,Oc1c(O)cc(O)c(c12)cc3c(c2)C=CNN3,JIQVSNIMPIOPFJ-UHFFFAOYSA-N,-3.666,237.25414,-14.59576,433.96563,5.40546,-1166.96965,-0.18367,-0.09983,-1166.98596,-0.17757,-0.09653,1557.247546573,-848.57898,-0.13625,-0.05547
8131,8280,Fc1c(F)cc(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,JJBRCVZDHCJVLU-UHFFFAOYSA-N,-5.105,219.43661,-33.90746,410.18797,5.21032,-797.52962,-0.15555,-0.06157,-797.56953,-0.16663,-0.07351,1143.991165342,-848.56591,-0.13113,-0.05119
8132,8281,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,JJZUULHNUHOLBN-UHFFFAOYSA-N,-2.047,229.38767,-31.75455,424.67695,5.32923,-737.96711,-0.14877,-0.05556,-738.00409,-0.16105,-0.06628,1138.547312406,-1514.03857,-0.18315,-0.13533
8133,8282,c1c(O)ccc(c12)cc3c(c2)C=C(O)NN3,JKGMRWOMVZJQIF-UHFFFAOYSA-N,-3.054,226.65183,-13.80005,419.8525,5.28963,-968.67573,-0.19728,-0.09577,-968.69104,-0.19664,-0.09458,1282.547747286,-3065.73356,-0.2149,-0.15367
8134,8283,Nc1cc(N)c(N)c(c12)cc3c(c2)C(N)=C(N)NN3,JLGDQJFJGRPNST-UHFFFAOYSA-N,-3.599,215.76841,-12.85817,405.03768,5.16805,-770.38188,-0.18681,-0.08189,-770.39615,-0.18903,-0.08486,1024.110774125,-1137.27048,-0.17403,-0.10803
8135,8284,Nc1c(N)cc(N)c(c12)cc3c(c2N)C(N)=CNN3,JLIBVQTVESQISZ-UHFFFAOYSA-N,-3.856,334.68045,-55.16731,584.75625,6.64296,-2442.31241,-0.20166,-0.12013,-2442.37485,-0.18591,-0.11225,2965.094898054,-671.23478,-0.17403,-0.07741
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8139,8288,c1ccc(F)c(c12)cc3c(c2)C=CNN3,JOCJSYMOXZYCOF-UHFFFAOYSA-N,-3.936,222.22432,-13.81982,414.52089,5.24588,-869.52299,-0.18534,-0.0927,-869.53831,-0.18373,-0.09256,1138.218609188,-872.69987,-0.16038,-0.07003
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8196,8345,c1ccc(C(=O)O)c(c12)cc3c(c2)C=C(NN3)C(=O)O,KOMWJYVAEMGVEU-UHFFFAOYSA-N,-3.113,231.91614,-15.88173,426.49154,5.34412,-1067.82123,-0.1744,-0.09291,-1067.83892,-0.17038,-0.09126,1416.299729485,-1325.64855,-0.17431,-0.11546
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8198,8347,c1cc(F)cc(c12)cc3c(c2)C=C(F)NN3,KOVYJNGCLGALGO-UHFFFAOYSA-N,-4.209,231.22505,-33.78899,429.39334,5.36793,-737.97054,-0.14219,-0.05649,-738.00949,-0.157,-0.06898,1134.882963375,-722.38872,-0.16769,-0.06885
8199,8348,c1cccc(c12)c(F)c3c(c2)C=C(F)NN3,KOZZIMHRJCXFFP-UHFFFAOYSA-N,-3.961,238.54304,-37.79627,438.10497,5.43943,-793.26449,-0.14688,-0.05738,-793.30745,-0.16105,-0.06854,1265.544885705,-4312.53378,-0.22506,-0.1737
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8201,8350,Fc1c(F)c(F)cc(c12)cc3c(c2)C=CNN3,KPZASYIHNPCRGL-UHFFFAOYSA-N,-4.065,214.44044,-20.37484,404.95259,5.16735,-627.37676,-0.16436,-0.06504,-627.39923,-0.17082,-0.07537,898.888438509,-1137.27366,-0.17361,-0.10121
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8206,8355,c1cc(O)c(O)c(c12)cc3c(c2)C(O)=C(O)NN3,KRLZDYINEXXCAU-UHFFFAOYSA-N,-3.279,245.72123,-39.47255,448.06148,5.52114,-848.56129,-0.1404,-0.06035,-848.60511,-0.15442,-0.07026,1413.821929535,-959.16817,-0.12745,-0.05066
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8208,8357,c1c(F)c(F)cc(c12)c(F)c3c(c2F)C=C(F)NN3,KTFHMYJFENESOI-UHFFFAOYSA-N,-4.778,313.33503,-64.99085,590.31847,6.68861,-1514.01283,-0.18952,-0.14215,-1514.0768,-0.18452,-0.1407,2757.667573389,-1818.91578,-0.21064,-0.11811
8209,8358,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,KTRFJROFGGIDIN-UHFFFAOYSA-N,-1.884,363.68815,-45.56912,618.15247,6.91704,-3065.71342,-0.21204,-0.146,-3065.76369,-0.19544,-0.13303,4061.58635235,-1067.83591,-0.17404,-0.0926
8210,8359,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,KTSQXBWLFVCGCZ-UHFFFAOYSA-N,-4.068,236.14337,-34.53746,432.89278,5.39665,-793.25505,-0.12945,-0.05212,-793.2959,-0.14554,-0.06598,1284.980250469,-1702.41232,-0.19621,-0.13625
8211,8360,c1cccc(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,KUVBIRSGHZWFLA-UHFFFAOYSA-N,-2.785,212.92672,-29.75262,399.31666,5.1211,-722.37392,-0.14768,-0.06376,-722.40836,-0.15751,-0.07292,1024.886036755,-737.98512,-0.14241,-0.05661
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8213,8362,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)C(F)=CNN3,KVHPSTRMIYYIQW-UHFFFAOYSA-N,-4.616,292.9416,-57.17377,527.29554,6.17139,-1325.62065,-0.17945,-0.12199,-1325.67931,-0.17963,-0.12605,2296.62078023,-872.69799,-0.14156,-0.05912
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8215,8364,Nc1ccc(N)c(c12)cc3c(c2)C=C(N)NN3,KWFNMDUWQOZBIX-UHFFFAOYSA-N,-3.3,288.03516,-54.89753,521.72965,6.12572,-1325.61934,-0.18588,-0.11968,-1325.67454,-0.17744,-0.11974,2306.204744712,-869.54344,-0.19146,-0.08785
8216,8365,c1c(N)c(N)cc(c12)c(N)c3c(c2)C(N)=CNN3,KXGQEMPOLGWAPC-UHFFFAOYSA-N,-3.669,235.08315,-33.97667,430.97137,5.38088,-793.25883,-0.13596,-0.05477,-793.29743,-0.14831,-0.06592,1284.231502827,-1023.0206,-0.15725,-0.05923
8217,8366,c1cc(O)c(O)c(c12)c(O)c3c(c2O)C=CNN3,KXKGSCCCLJKKDH-UHFFFAOYSA-N,-2.991,360.85017,-44.33929,641.7428,7.11064,-3065.70692,-0.21247,-0.14896,-3065.75692,-0.19079,-0.13514,3979.957253684,-948.86818,-0.18252,-0.10277
8218,8367,c1cccc(c12)cc3c(c2)C=C(N)NN3,KXNDNLMVJRPTTM-UHFFFAOYSA-N,-3.205,229.93125,-15.48824,422.0304,5.30751,-1067.82064,-0.17465,-0.08882,-1067.83822,-0.17057,-0.08792,1433.895607401,-2442.33179,-0.19615,-0.12683
8219,8368,Fc1c(F)ccc(c12)cc3c(c2)C=C(F)NN3,KXYNHFAMHVAWSG-UHFFFAOYSA-N,-4.1,231.31165,-14.43,425.5244,5.33618,-1067.81953,-0.19935,-0.09841,-1067.83573,-0.19805,-0.0962,1434.383357424,-848.57829,-0.14022,-0.06019
8220,8369,c1c(O)c(O)c(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,KYCARYOWQVFRRK-UHFFFAOYSA-N,-3.148,421.1609,-55.64777,681.75797,7.43903,-4312.51179,-0.22766,-0.17017,-4312.57503,-0.20744,-0.15443,6566.788377574,-872.69845,-0.1595,-0.06914
8221,8370,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)C=CNN3,KYMYHFYCVZWWRL-UHFFFAOYSA-N,-3.395,355.33627,-47.81199,642.30049,7.11521,-3065.71319,-0.21158,-0.14554,-3065.76726,-0.19126,-0.13632,4070.306696608,-1514.03789,-0.18868,-0.14177
8222,8371,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,KYQQPUFPHJELNS-UHFFFAOYSA-N,-1.081,218.33439,-14.80597,404.56567,5.16418,-869.52542,-0.16706,-0.08315,-869.54246,-0.16796,-0.08608,1170.176740749,-3065.74707,-0.21093,-0.14524
8223,8372,c1c(N)ccc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,KYYLDQBFKYKTSU-UHFFFAOYSA-N,-3.636,377.06194,-52.8119,645.0717,7.13796,-3689.10575,-0.21709,-0.15769,-3689.16808,-0.19719,-0.14281,5469.059143645,-793.27057,-0.12949,-0.05213
8224,8373,c1cccc(c12)c(O)c3c(c2O)C(O)=C(O)NN3,LAHXNDLBBNEPCE-UHFFFAOYSA-N,-3.313,218.10452,-14.26257,410.90121,5.21617,-770.38313,-0.18863,-0.0841,-770.39883,-0.18811,-0.08523,999.658050749,-722.3862,-0.1475,-0.06377
8225,8374,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,LAIXLCJELZWYJF-UHFFFAOYSA-N,-2.094,234.85667,-13.69813,434.3715,5.40879,-1067.8261,-0.20163,-0.10188,-1067.84102,-0.19669,-0.09771,1391.944494191,-869.54973,-0.19275,-0.08844
8226,8375,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,LALXKHGICYKKAA-UHFFFAOYSA-N,-0.897,229.84946,-32.67411,426.2095,5.3418,-737.97678,-0.14457,-0.04912,-738.01259,-0.15757,-0.06159,1147.168621264,-1325.64356,-0.17885,-0.12161
8227,8376,c1cc(N)cc(c12)c(N)c3c(c2N)C(N)=CNN3,LBQWJKZKAKMYKI-UHFFFAOYSA-N,-3.493,231.82699,-32.32521,430.81526,5.3796,-737.97831,-0.15047,-0.05394,-738.01492,-0.16478,-0.06685,1134.367990126,-3065.75391,-0.21537,-0.14133
8228,8377,c1cc(O)cc(c12)c(O)c3c(c2)C=CNN3,LBTRYTIGGZPVNC-UHFFFAOYSA-N,-3.598,250.72808,-26.42391,459.8787,5.61812,-1195.48706,-0.18327,-0.09419,-1195.51659,-0.17733,-0.09467,1371.444170714,-1325.64273,-0.18516,-0.11932
8229,8378,c1c(F)cc(F)c(c12)cc3c(c2)C=C(F)NN3,LBVYRGLZBJQHRQ-UHFFFAOYSA-N,-4.105,248.5448,-43.37839,455.13436,5.57918,-848.56873,-0.137,-0.04925,-848.61754,-0.15012,-0.0623,1391.033159394,-793.2733,-0.13599,-0.0547
8230,8379,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,LBYIXZYUGQMPOA-UHFFFAOYSA-N,-2.074,235.49527,-14.40796,435.61527,5.41899,-1067.82583,-0.20033,-0.09938,-1067.84152,-0.19483,-0.09483,1388.119559488,-3065.74025,-0.21162,-0.14777
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8232,8381,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C=CNN3,LCRYXAWMGHULLM-UHFFFAOYSA-N,-2.426,221.51077,-13.55436,412.66318,5.23063,-869.5273,-0.18462,-0.09172,-869.54221,-0.18331,-0.09239,1144.283571922,-1067.83471,-0.19886,-0.09795
8233,8382,Nc1c(N)cc(N)c(c12)cc3c(c2N)C=CNN3,LCSUJILGLPLVOG-UHFFFAOYSA-N,-3.53,231.58133,-48.43629,426.68298,5.34569,-1022.99881,-0.14393,-0.05313,-1023.05581,-0.15799,-0.06319,1566.122034494,-4312.5568,-0.22598,-0.16888
8234,8383,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,LDHFLFUAYIGXDX-UHFFFAOYSA-N,-0.841,244.22969,-45.37173,444.58795,5.49263,-848.55498,-0.13108,-0.04767,-848.60569,-0.14755,-0.06266,1407.450702015,-3065.74536,-0.21086,-0.14445
8235,8384,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)C=CNN3,LDUXUYVJPSAJOC-UHFFFAOYSA-N,-4.38,227.07282,-27.0578,419.34528,5.28547,-737.96549,-0.14316,-0.05731,-737.99608,-0.1548,-0.06713,1162.048475871,-869.53721,-0.16676,-0.08313
8236,8385,Fc1cccc(c12)c(F)c3c(c2F)C(F)=C(F)NN3,LEYHVNHYFLVXBJ-UHFFFAOYSA-N,-4.793,210.31185,-18.40875,394.82351,5.08422,-627.3661,-0.15984,-0.06751,-627.38809,-0.16681,-0.07551,916.152051802,-3689.14355,-0.21615,-0.15677
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8239,8388,c1ccc(F)c(c12)c(F)c3c(c2F)C=CNN3,LFWLESHOKXCNQY-UHFFFAOYSA-N,-3.967,334.74436,-67.26277,607.75114,6.83168,-1702.41674,-0.20576,-0.14102,-1702.48511,-0.19358,-0.13389,3241.406294787,-737.9897,-0.1448,-0.04951
8240,8389,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,LGMMYRKYZSGRJG-UHFFFAOYSA-N,-0.759,241.20447,-38.38051,445.07887,5.49666,-793.26715,-0.13847,-0.05367,-793.31104,-0.15059,-0.06653,1247.026841568,-737.99226,-0.15071,-0.05418
8241,8390,c1c(F)ccc(c12)cc3c(c2)C=C(F)NN3,LHUSLQPQRWDLQX-UHFFFAOYSA-N,-4.168,238.95202,-38.23013,439.19966,5.44841,-793.26164,-0.15086,-0.06077,-793.30352,-0.16331,-0.07226,1260.667450651,-1195.50033,-0.18306,-0.09418
8242,8391,Fc1c(F)cc(F)c(c12)cc3c(c2)C(F)=C(F)NN3,LIFOLUHEJOYXDT-UHFFFAOYSA-N,-4.937,216.89855,-13.83338,407.73944,5.19022,-770.38251,-0.18666,-0.08213,-770.39765,-0.18772,-0.08448,1012.330713675,-848.5866,-0.13682,-0.0495
8243,8392,Nc1cccc(c12)c(N)c3c(c2)C=C(N)NN3,LIJGHXRZIWSUMP-UHFFFAOYSA-N,-3.367,231.63209,-32.80242,430.93518,5.38059,-737.9738,-0.14673,-0.05481,-738.01,-0.15875,-0.06771,1128.426314745,-1067.84059,-0.19986,-0.09902
8244,8393,c1c(N)ccc(c12)c(N)c3c(c2)C=C(N)NN3,LILGGCYVSOZCPW-UHFFFAOYSA-N,-3.287,308.49884,-67.43898,562.24851,6.45825,-1514.00699,-0.19324,-0.13431,-1514.07879,-0.18964,-0.12948,2855.642696924,-797.53242,-0.14122,-0.07091
8245,8394,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)C=CNN3,LIUOQGQLLOYNAT-UHFFFAOYSA-N,-3.439,224.68469,-40.93571,414.28203,5.24392,-947.83287,-0.13448,-0.0708,-947.88011,-0.15104,-0.07905,1437.810569142,-869.54064,-0.1843,-0.09151
8246,8395,c1c(N)c(N)cc(c12)c(N)c3c(c2)C(N)=C(N)NN3,LIZJTPVQEKWOAB-UHFFFAOYSA-N,-3.607,232.00949,-49.13036,428.1565,5.35778,-1022.99947,-0.15134,-0.06429,-1023.0545,-0.16595,-0.07424,1565.000290569,-1023.01427,-0.14383,-0.05317
8247,8396,c1c(F)c(F)cc(c12)c(F)c3c(c2)C(F)=C(F)NN3,LJPMSXFMFZQYLD-UHFFFAOYSA-N,-4.899,223.03199,-33.86105,411.19476,5.21858,-947.84629,-0.15957,-0.07349,-947.88603,-0.16683,-0.07935,1451.963690935,-848.57217,-0.13112,-0.04796
8248,8397,c1c(O)ccc(c12)c(O)c3c(c2)C(O)=CNN3,LJQRFLZEWVLPQZ-UHFFFAOYSA-N,-3.59,246.44833,-41.50635,450.51464,5.54127,-848.56793,-0.13708,-0.04339,-848.61354,-0.15041,-0.056,1397.391924121,-737.97886,-0.14322,-0.05737
8249,8398,Fc1ccc(F)c(c12)cc3c(c2)C(F)=CNN3,LJTWYWOQDCCRSA-UHFFFAOYSA-N,-3.894,410.87714,-50.99935,675.92934,7.3912,-4312.50206,-0.2333,-0.1741,-4312.56285,-0.21117,-0.15772,6662.225642262,-627.37657,-0.15976,-0.06759
8250,8399,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)C=C(O)NN3,LKMJACQZSSOMIP-UHFFFAOYSA-N,-3.018,307.46845,-58.37736,545.06812,6.31725,-1514.01784,-0.20533,-0.14351,-1514.07829,-0.18867,-0.1319,2767.241531368,-1702.43449,-0.18541,-0.13482
8251,8400,c1c(N)c(N)c(N)c(c12)cc3c(c2N)C(N)=CNN3,LLFJWWHWUVUMNA-UHFFFAOYSA-N,-3.787,240.55909,-40.71541,443.30103,5.48207,-793.26473,-0.13762,-0.05467,-793.31125,-0.14924,-0.06787,1256.651112411,-1325.65118,-0.17763,-0.12889
8252,8401,Nc1ccc(N)c(c12)c(N)c3c(c2)C=CNN3,LLQRAVZQRNBSPE-UHFFFAOYSA-N,-3.426,228.75113,-27.92125,422.57228,5.31195,-737.96975,-0.14803,-0.05557,-738.00126,-0.16029,-0.06657,1151.502868444,-1702.44616,-0.20472,-0.14012
8253,8402,c1cccc(c12)cc3c(c2N)C=CNN3,LLVWGZSNTUKRPK-UHFFFAOYSA-N,-3.589,238.9344,-35.82845,440.08488,5.45567,-793.26356,-0.13855,-0.04996,-793.30494,-0.15156,-0.06541,1268.337263405,-793.28333,-0.13835,-0.05403
8254,8403,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,LMNFETFSXUSIPE-UHFFFAOYSA-N,-1.872,224.29753,-41.09011,418.19989,5.27607,-872.68229,-0.15997,-0.06854,-872.72753,-0.16865,-0.07668,1269.182621301,-793.27811,-0.15084,-0.06086
8255,8404,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,LNYOKQTYSIRXRT-UHFFFAOYSA-N,-2.051,330.71423,-68.1928,604.05206,6.80132,-1702.40296,-0.20805,-0.14511,-1702.47307,-0.19127,-0.13421,3254.602674073,-770.39364,-0.18649,-0.08213
8256,8405,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,LONZCCCFFKCFGK-UHFFFAOYSA-N,-1.886,214.28188,-15.41663,400.46288,5.13051,-770.37746,-0.16276,-0.07778,-770.39463,-0.16515,-0.08247,1032.379199945,-737.98879,-0.14686,-0.05505
8257,8406,c1c(N)c(N)cc(c12)cc3c(c2)C(N)=C(N)NN3,LPTJIKBFJKNSKZ-UHFFFAOYSA-N,-3.292,243.96315,-40.53738,444.73264,5.49382,-848.55006,-0.13219,-0.04815,-848.59578,-0.14562,-0.06082,1420.528047341,-1514.03052,-0.1926,-0.13358
8258,8407,c1c(N)c(N)c(N)c(c12)cc3c(c2)C(N)=CNN3,LPWOVHXLTRNIOQ-UHFFFAOYSA-N,-3.703,241.47451,-32.66938,438.74873,5.44471,-848.55682,-0.12659,-0.05345,-848.59453,-0.13924,-0.06379,1432.894596722,-947.84926,-0.13438,-0.07043
8259,8408,Fc1cccc(c12)cc3c(c2)C=C(F)NN3,LQEZPKOLFVAXDC-UHFFFAOYSA-N,-3.941,213.80883,-13.39859,399.48894,5.12251,-770.37461,-0.17733,-0.08052,-770.38992,-0.17891,-0.08448,1037.42690646,-1023.01521,-0.15114,-0.06414
8260,8409,c1cc(N)c(N)c(c12)cc3c(c2)C=C(N)NN3,LRBTXYWEXFSUKZ-UHFFFAOYSA-N,-3.281,222.07289,-13.62502,414.30042,5.24407,-869.52186,-0.1939,-0.08989,-869.53685,-0.19375,-0.09016,1151.437185111,-947.86224,-0.15932,-0.07324
8261,8410,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,LRRDFFPUVWRYSU-UHFFFAOYSA-N,-1.925,226.20641,-13.53914,418.83689,5.2813,-968.67081,-0.19695,-0.095,-968.68588,-0.19697,-0.09409,1295.619698868,-848.5854,-0.13712,-0.04412
8262,8411,Oc1c(O)ccc(c12)c(O)c3c(c2O)C(O)=CNN3,LRSKJWXOJPTDFW-UHFFFAOYSA-N,-2.943,231.80744,-32.95905,430.97755,5.38093,-737.9774,-0.14489,-0.05266,-738.01399,-0.1578,-0.06589,1135.52108598,-4312.54543,-0.23189,-0.17285
8263,8412,c1c(O)cc(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,LSISDJLXUAIQJK-UHFFFAOYSA-N,-3.131,226.64007,-14.69636,419.30537,5.28514,-968.67946,-0.17029,-0.08765,-968.69605,-0.16787,-0.08834,1275.383703848,-1514.04385,-0.20414,-0.14256
8264,8413,Oc1ccc(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,LSLNVWMBMCCBGF-UHFFFAOYSA-N,-2.994,356.34871,-50.80995,596.74445,6.74135,-3065.71247,-0.21008,-0.14724,-3065.7727,-0.19226,-0.13263,4188.605127697,-793.28121,-0.13743,-0.05478
8265,8414,Nc1c(N)c(N)cc(c12)cc3c(c2N)C=C(N)NN3,LSSZGVIYWFMQTL-UHFFFAOYSA-N,-3.782,355.4399,-80.95641,671.70895,7.35656,-1890.77102,-0.2174,-0.14575,-1890.85269,-0.2113,-0.14395,3879.091567092,-737.98315,-0.14812,-0.05575
8266,8415,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,LSVQBTWLHMDKOO-UHFFFAOYSA-N,-0.596,222.75155,-27.68919,416.23329,5.25993,-682.66313,-0.15782,-0.07011,-682.69435,-0.1685,-0.0803,1011.910694311,-793.27986,-0.13851,-0.05017
8267,8416,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,LSYPEYYGOYAPQF-UHFFFAOYSA-N,-2.089,287.0182,-36.88568,505.17131,5.98983,-1818.89069,-0.19988,-0.11424,-1818.93329,-0.18911,-0.10984,2179.343998273,-872.69669,-0.1597,-0.06841
8268,8417,Nc1cc(N)cc(c12)cc3c(c2)C(N)=C(N)NN3,LTCDWVBZYQMZFZ-UHFFFAOYSA-N,-3.256,289.92521,-54.74417,550.24202,6.35971,-1325.63141,-0.17909,-0.11177,-1325.69064,-0.1812,-0.12307,2323.017799631,-1702.43347,-0.2068,-0.14417
8269,8418,c1c(N)cc(N)c(c12)c(N)c3c(c2)C=CNN3,LVCTYMSIIYJTMF-UHFFFAOYSA-N,-3.486,217.88485,-21.94324,405.24831,5.16978,-682.66468,-0.15173,-0.05957,-682.69016,-0.16021,-0.06824,1037.407572367,-770.38787,-0.16248,-0.07781
8270,8419,c1cc(N)cc(c12)cc3c(c2N)C(N)=C(N)NN3,LVKVNCZZNSBWKI-UHFFFAOYSA-N,-3.327,239.01644,-42.49806,440.71956,5.46088,-793.27247,-0.1411,-0.04927,-793.31974,-0.15615,-0.063,1262.752043059,-848.56757,-0.13218,-0.04851
8271,8420,c1cc(O)cc(c12)c(O)c3c(c2)C(O)=C(O)NN3,LVRPNXLEAJUDRA-UHFFFAOYSA-N,-3.173,218.31631,-32.30522,408.90222,5.19977,-797.5362,-0.16498,-0.06603,-797.57462,-0.17492,-0.0745,1148.387271749,-848.57264,-0.12655,-0.05342
8272,8421,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,LWAJKWHNCAKXOA-UHFFFAOYSA-N,-1.897,395.81597,-44.70532,728.16681,7.8199,-3689.12826,-0.22735,-0.15346,-3689.17749,-0.20562,-0.13366,5157.622033394,-770.38572,-0.1771,-0.08043
8273,8422,Fc1cccc(c12)c(F)c3c(c2)C=CNN3,LWDHBBLWBZXMHZ-UHFFFAOYSA-N,-4.088,286.54039,-50.46498,518.96084,6.10299,-1325.62883,-0.19818,-0.13225,-1325.68009,-0.19069,-0.12997,2323.456151349,-869.53432,-0.19346,-0.08971
8274,8423,Nc1ccc(N)c(c12)cc3c(c2N)C(N)=C(N)NN3,LWMNUZBPLVLHNS-UHFFFAOYSA-N,-3.649,310.30419,-57.09927,561.27262,6.45024,-1514.02963,-0.20329,-0.13917,-1514.0874,-0.19385,-0.13302,2783.041283836,-968.6841,-0.19655,-0.09484
8275,8424,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)C=CNN3,LWXZGNHLCVKGNI-UHFFFAOYSA-N,-4.045,227.37938,-12.14904,421.53031,5.3034,-968.67597,-0.18484,-0.09068,-968.68953,-0.18069,-0.0904,1272.264765014,-737.99129,-0.14498,-0.05296
8276,8425,Fc1cccc(c12)cc3c(c2F)C=CNN3,LXLONFQGRLPHCC-UHFFFAOYSA-N,-4.119,278.82342,-46.54104,503.24388,5.97401,-1137.25574,-0.17446,-0.12503,-1137.30111,-0.17464,-0.12941,1775.041887229,-968.69219,-0.17,-0.08746
8277,8426,c1cccc(c12)c(F)c3c(c2)C(F)=C(F)NN3,LXWSDURNFGFHGW-UHFFFAOYSA-N,-4.457,291.23571,-55.45193,543.98209,6.30834,-1325.6304,-0.17715,-0.10501,-1325.6886,-0.17442,-0.11333,2336.746549958,-3065.74335,-0.20938,-0.14659
8278,8427,c1cccc(c12)c(F)c3c(c2F)C(F)=C(F)NN3,LYCRWRJFKYXYFQ-UHFFFAOYSA-N,-4.641,231.47489,-13.6761,425.96322,5.33978,-1067.8191,-0.19073,-0.09807,-1067.83441,-0.18654,-0.09572,1419.872706336,-1890.80408,-0.21642,-0.14506
8279,8428,c1cc(N)cc(c12)c(N)c3c(c2)C=C(N)NN3,LZBSANGCOVNBOI-UHFFFAOYSA-N,-3.278,218.67845,-36.20746,409.64974,5.2059,-797.53409,-0.16675,-0.06426,-797.57449,-0.17656,-0.07344,1148.174580024,-682.67595,-0.15784,-0.07025
8280,8429,c1c(F)c(F)cc(c12)c(F)c3c(c2F)C=CNN3,LZKXDARYDROUHU-UHFFFAOYSA-N,-4.311,217.40591,-33.70364,407.17266,5.18557,-797.5307,-0.16266,-0.06922,-797.56845,-0.17251,-0.0768,1159.817037891,-1818.91017,-0.19947,-0.11398
8281,8430,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,MBACAXQEYKKULO-UHFFFAOYSA-N,-0.937,306.07463,-62.80289,575.23205,6.5648,-1514.00307,-0.20252,-0.13357,-1514.06931,-0.19387,-0.13209,2828.494250704,-1325.65369,-0.17836,-0.1118
8282,8431,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,MBIKQECELUPXFE-UHFFFAOYSA-N,-1.94,226.03386,-13.24835,418.67517,5.27997,-968.67557,-0.18535,-0.09155,-968.69047,-0.18167,-0.09125,1284.247597863,-682.6763,-0.15169,-0.05963
8283,8432,c1c(N)ccc(c12)cc3c(c2)C(N)=CNN3,MBOACICTWAQYQX-UHFFFAOYSA-N,-3.066,299.31098,-56.26832,534.14406,6.2276,-1325.63839,-0.17882,-0.12139,-1325.69407,-0.17842,-0.12425,2224.35863887,-793.28831,-0.14116,-0.04942
8284,8433,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)C=CNN3,MCAPOCKHXCPEKB-UHFFFAOYSA-N,-1.557,325.24527,-40.19831,600.04055,6.7684,-2442.32443,-0.21716,-0.12553,-2442.37051,-0.19636,-0.11213,2989.232100536,-797.54954,-0.16488,-0.06597
8285,8434,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=CNN3,MDLKIZBXGQEGKU-UHFFFAOYSA-N,-2.128,272.393,-43.45608,489.46788,5.86095,-1137.25945,-0.17202,-0.11034,-1137.30359,-0.17232,-0.11686,1849.09581404,-3689.16803,-0.22565,-0.15201
8286,8435,Nc1cccc(c12)cc3c(c2N)C=CNN3,MDSCZRIIEJGIGL-UHFFFAOYSA-N,-3.454,229.64583,-32.86972,425.94202,5.33961,-737.95974,-0.15197,-0.06565,-737.99682,-0.16218,-0.07602,1140.031280193,-1325.6539,-0.19713,-0.13149
8287,8436,c1c(N)cc(N)c(c12)cc3c(c2N)C=C(N)NN3,MEILCCLITUOPMM-UHFFFAOYSA-N,-3.701,230.78623,-35.38221,428.96474,5.36441,-737.96136,-0.14569,-0.06005,-738.00159,-0.15791,-0.07158,1135.014208768,-1514.05522,-0.20225,-0.13853
8288,8437,c1ccc(O)c(c12)cc3c(c2O)C=C(O)NN3,MFENHLZGMAATRU-UHFFFAOYSA-N,-3.604,244.29652,-13.97073,446.27615,5.50649,-1266.11655,-0.20799,-0.1077,-1266.13189,-0.20097,-0.10126,1699.971607002,-968.68932,-0.18453,-0.09035
8289,8438,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,MGJJTUNKYWACDX-UHFFFAOYSA-N,-0.601,233.71502,-48.12255,431.21132,5.38285,-1023.00003,-0.1571,-0.05925,-1023.05282,-0.16849,-0.07013,1545.183352115,-1137.27418,-0.17389,-0.12505
8290,8439,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,MHRKMSPLYRXJJB-UHFFFAOYSA-N,-1.888,223.27596,-38.15775,415.33555,5.25256,-872.68724,-0.16106,-0.06494,-872.72893,-0.17109,-0.07483,1287.552582341,-1325.6519,-0.17659,-0.10499
8291,8440,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,MIGCKOVDKRYOEP-UHFFFAOYSA-N,-2.248,279.33703,-36.00955,507.09324,6.0056,-1818.88538,-0.18228,-0.11246,-1818.92673,-0.1771,-0.10994,2247.138856868,-1067.83421,-0.19027,-0.09758
8292,8441,c1c(F)c(F)c(F)c(c12)cc3c(c2F)C=CNN3,MJOREFMHUVKOEQ-UHFFFAOYSA-N,-4.357,293.59792,-56.12443,521.18641,6.12126,-1325.63211,-0.17705,-0.11029,-1325.69084,-0.17408,-0.1152,2307.415648167,-797.54721,-0.16672,-0.06425
8293,8442,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)C=C(NN3)C(=O)O,MJVFYCLXHSTSMM-UHFFFAOYSA-N,-2.802,219.5348,-24.15347,408.24798,5.1944,-682.66344,-0.15707,-0.06944,-682.69116,-0.1658,-0.07792,1034.973475558,-797.54351,-0.16254,-0.06922
8294,8443,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=CNN3,MJZUTQKYXBKIPX-UHFFFAOYSA-N,-2.452,220.83187,-33.16458,409.66433,5.20602,-872.68783,-0.15286,-0.07536,-872.72587,-0.1688,-0.08136,1294.354728637,-1514.02854,-0.20142,-0.13274
8295,8444,Fc1cc(F)c(F)c(c12)cc3c(c2F)C(F)=CNN3,MLCSHFJFPBNHDQ-UHFFFAOYSA-N,-4.614,236.16621,-37.14101,433.25611,5.39963,-793.25289,-0.13064,-0.05881,-793.29463,-0.14715,-0.07253,1285.255046297,-968.68921,-0.18502,-0.0912
8296,8445,Oc1cccc(c12)c(O)c3c(c2)C=C(O)NN3,MLCYSKJEPWWIDJ-UHFFFAOYSA-N,-3.613,220.9623,-13.9022,411.90135,5.22438,-869.5316,-0.18893,-0.08511,-869.54712,-0.18966,-0.08641,1150.323299479,-1325.66158,-0.17824,-0.12121
8297,8446,c1cccc(c12)c(O)c3c(c2O)C=C(O)NN3,MNAUHIKPWHTTIN-UHFFFAOYSA-N,-3.544,290.10711,-53.92545,557.59573,6.42006,-1325.63575,-0.18,-0.11778,-1325.69222,-0.17862,-0.11983,2334.636646833,-2442.35109,-0.21634,-0.12481
8298,8447,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,MNBKEYNXSORZKW-UHFFFAOYSA-N,-2.25,349.27292,-44.8193,643.25932,7.12308,-3065.70897,-0.20469,-0.14135,-3065.76139,-0.18603,-0.13204,4194.040579614,-1137.27652,-0.17152,-0.11023
8299,8448,Fc1c(F)cc(F)c(c12)cc3c(c2F)C=CNN3,MNDJOQFALBPYFH-UHFFFAOYSA-N,-4.249,220.75739,-33.65511,409.83504,5.20742,-872.68421,-0.15316,-0.0715,-872.72526,-0.16929,-0.07933,1299.277375448,-737.974,-0.1519,-0.06564
8300,8449,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)C=C(NN3)C(=O)O,MNLYTFFETKFDTI-UHFFFAOYSA-N,-2.073,227.78709,-13.73063,422.44563,5.31091,-968.67659,-0.19691,-0.09412,-968.69163,-0.19498,-0.09306,1278.592138429,-737.97534,-0.14567,-0.06008
8301,8450,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,MNSFGDFRIFOOFN-UHFFFAOYSA-N,-1.097,210.96804,-13.78973,398.81989,5.11702,-671.22599,-0.17499,-0.07934,-671.24144,-0.17639,-0.08344,894.448058261,-1266.13224,-0.20751,-0.10713
8302,8451,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=CNN3,MPFLNYLKONRRCR-UHFFFAOYSA-N,-2.995,234.23946,-14.64929,432.86453,5.39642,-1067.82639,-0.20263,-0.10041,-1067.84248,-0.19692,-0.09643,1401.286072247,-1023.01546,-0.15686,-0.05934
8303,8452,Nc1c(N)ccc(c12)cc3c(c2)C(N)=CNN3,MPFYOHPHFPKMTE-UHFFFAOYSA-N,-3.408,225.68385,-14.56162,417.38225,5.26936,-968.66678,-0.18863,-0.09647,-968.68338,-0.18654,-0.09519,1287.569387308,-872.70169,-0.16083,-0.06491
8304,8453,Nc1cc(N)cc(c12)cc3c(c2)C(N)=CNN3,MPZGXOIPKUZTMO-UHFFFAOYSA-N,-3.356,209.74753,-13.37384,395.52024,5.08994,-671.22541,-0.17383,-0.07713,-671.24031,-0.17632,-0.08248,906.110257227,-1818.90487,-0.18192,-0.1123
8305,8454,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,MPZJAWQMEVCEFC-UHFFFAOYSA-N,-5.05,384.27643,-42.92983,657.08368,7.23654,-3689.11581,-0.22375,-0.15852,-3689.1654,-0.20095,-0.14146,5203.168312943,-1325.65449,-0.17659,-0.11017
8306,8455,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,MQIYSYSCHVSKLW-UHFFFAOYSA-N,-3.141,292.67996,-53.70317,518.97178,6.10308,-1325.63327,-0.19945,-0.13279,-1325.68965,-0.18941,-0.12881,2242.840771323,-682.67577,-0.15691,-0.06947
8307,8456,c1ccc(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,MRDDRIIFQZMSKZ-UHFFFAOYSA-N,-3.224,270.13072,-43.97845,502.48735,5.9678,-1137.25272,-0.17383,-0.11148,-1137.29895,-0.1744,-0.11528,1864.86377046,-872.70172,-0.1529,-0.0752
8308,8457,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,MRQKDWIJWBRABQ-UHFFFAOYSA-N,-1.5,237.94291,-38.63598,438.34708,5.44141,-793.27118,-0.13991,-0.04846,-793.31525,-0.15294,-0.06241,1265.442223698,-793.26872,-0.13068,-0.05888
8309,8458,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=CNN3,MRZXOHNGAVIICO-UHFFFAOYSA-N,-2.336,233.15205,-14.07005,429.95862,5.37257,-1067.82544,-0.20016,-0.09919,-1067.84095,-0.19739,-0.09567,1413.747869536,-869.54417,-0.18864,-0.08496
8310,8459,c1cccc(c12)c(N)c3c(c2)C(N)=CNN3,MSDZHMQUKAFMCK-UHFFFAOYSA-N,-3.426,396.99047,-52.69006,718.26753,7.73866,-3689.11173,-0.21947,-0.15502,-3689.17183,-0.19825,-0.1398,5140.191568492,-1325.65801,-0.17935,-0.11744
8311,8460,Oc1c(O)ccc(c12)cc3c(c2O)C(O)=CNN3,MSFRGJKLPKTQEJ-UHFFFAOYSA-N,-3.062,335.32645,-47.46423,587.05394,6.66182,-2442.30678,-0.20138,-0.13082,-2442.36039,-0.18709,-0.11951,2954.16522184,-3065.74124,-0.20366,-0.14046
8312,8461,c1c(N)ccc(c12)c(N)c3c(c2N)C(N)=CNN3,MSPGLHYTHMVCTM-UHFFFAOYSA-N,-3.487,221.05879,-12.72318,412.0605,5.22568,-869.53209,-0.18995,-0.08553,-869.54618,-0.19031,-0.08708,1156.230874069,-872.69905,-0.15316,-0.07125
8313,8462,Fc1cccc(c12)cc3c(c2F)C=C(F)NN3,MUCJRFNTBHGDBV-UHFFFAOYSA-N,-3.894,318.01295,-41.3159,557.58748,6.41999,-2442.30871,-0.22326,-0.13321,-2442.35712,-0.20592,-0.1207,3127.191589207,-968.69034,-0.19644,-0.09378
8314,8463,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,MULACATZAZWCGE-UHFFFAOYSA-N,-2.441,236.47242,-37.18153,434.21143,5.40747,-793.26471,-0.1454,-0.05258,-793.30648,-0.15775,-0.06403,1273.47067917,-671.2349,-0.17491,-0.07938
8315,8464,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,MUNXKJSMBIKWND-UHFFFAOYSA-N,-0.89,235.30306,-33.51049,431.3962,5.38437,-793.26172,-0.14218,-0.06251,-793.29859,-0.1515,-0.07174,1295.642767042,-1067.84105,-0.20209,-0.09995
8316,8465,Oc1ccc(O)c(c12)cc3c(c2O)C(O)=CNN3,MURHBCPGSZZEAL-UHFFFAOYSA-N,-3.172,311.98052,-66.79053,576.40694,6.57444,-1514.01696,-0.19651,-0.13144,-1514.08699,-0.18978,-0.12787,2817.473944424,-968.67999,-0.18833,-0.09617
8317,8466,Fc1cccc(c12)c(F)c3c(c2)C(F)=C(F)NN3,MVAWFHXHONLTDA-UHFFFAOYSA-N,-4.701,243.12476,-34.82579,442.82975,5.4782,-848.56359,-0.12577,-0.04366,-848.60348,-0.13965,-0.05503,1426.208227549,-671.23479,-0.17377,-0.0772
8318,8467,c1c(F)ccc(c12)cc3c(c2)C=CNN3,MVHJWZXOSZEXBP-UHFFFAOYSA-N,-4.245,230.10046,-32.02488,426.1782,5.34155,-737.9641,-0.14708,-0.0599,-737.99898,-0.15832,-0.07006,1141.31824963,-3689.15485,-0.22226,-0.15737
8319,8468,c1c(F)cc(F)c(c12)c(F)c3c(c2)C(F)=C(F)NN3,MWAKRNMRHSJPBU-UHFFFAOYSA-N,-4.855,220.73814,-26.31496,411.82923,5.22379,-682.66298,-0.14764,-0.06459,-682.69416,-0.15986,-0.07437,1023.779935782,-1325.65796,-0.19846,-0.13214
8320,8469,Fc1c(F)ccc(c12)cc3c(c2F)C(F)=CNN3,MWJQYFUQXOVVLJ-UHFFFAOYSA-N,-4.314,248.53851,-14.20285,451.24347,5.54725,-1365.25563,-0.20914,-0.10959,-1365.27123,-0.20148,-0.10225,1866.697031477,-1137.26988,-0.17336,-0.11137
8321,8470,Fc1cccc(c12)cc3c(c2)C=CNN3,MXGSBVJGTAFJGQ-UHFFFAOYSA-N,-3.935,253.08576,-36.82294,463.4663,5.64756,-948.86599,-0.19029,-0.09881,-948.90492,-0.18946,-0.10532,1416.626676327,-793.28716,-0.13995,-0.04869
8322,8471,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,MXHSDXIVOKGVSC-UHFFFAOYSA-N,-0.574,276.61746,-47.17463,499.16908,5.94057,-1137.24757,-0.17602,-0.12539,-1137.29467,-0.17676,-0.12972,1800.639693964,-1067.84076,-0.19965,-0.09884
8323,8472,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,MXMUZWZZSJLYKU-UHFFFAOYSA-N,-1.838,220.35604,-14.47581,409.3883,5.20375,-869.52485,-0.16765,-0.08598,-869.54107,-0.16717,-0.0881,1154.760891395,-3689.1527,-0.21809,-0.15373
8324,8473,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,MZADRSXZFGNKHG-UHFFFAOYSA-N,-2.904,317.37827,-62.11778,590.71362,6.69185,-1514.03629,-0.1903,-0.13926,-1514.09777,-0.18408,-0.13563,2711.216675184,-2442.33293,-0.20044,-0.13039
8325,8474,c1cc(N)c(N)c(c12)cc3c(c2N)C=C(N)NN3,MZGSMCDQMIYRKM-UHFFFAOYSA-N,-3.708,234.31043,-14.04644,432.9488,5.39711,-1067.82446,-0.20143,-0.10027,-1067.83973,-0.19648,-0.09663,1402.462270311,-869.54417,-0.18979,-0.0856
8326,8475,c1cc(F)cc(c12)c(F)c3c(c2F)C(F)=C(F)NN3,MZHSPKZFCUYKRT-UHFFFAOYSA-N,-4.864,216.91039,-32.10246,404.1116,5.16045,-797.53397,-0.14247,-0.05835,-797.57011,-0.15657,-0.0696,1161.079229906,-2442.33442,-0.22228,-0.13256
8327,8476,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,MZINUWCNRVDYKF-UHFFFAOYSA-N,-0.479,245.75575,-41.18346,448.53651,5.52504,-848.5565,-0.13089,-0.04241,-848.60266,-0.14583,-0.0569,1407.187207619,-793.28004,-0.14533,-0.05268
8328,8477,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,MZOBVGIHZICIME-UHFFFAOYSA-N,-1.276,227.853,-31.30794,420.96406,5.29875,-737.9657,-0.14014,-0.05699,-738.00172,-0.15325,-0.06767,1154.740185362,-793.27692,-0.14195,-0.06242
8329,8478,c1cccc(c12)c(F)c3c(c2F)C=C(F)NN3,MZRRLBLJQXZNCZ-UHFFFAOYSA-N,-3.991,226.23879,-13.39176,418.46254,5.27823,-968.68177,-0.19354,-0.08887,-968.69677,-0.19196,-0.0888,1288.101685718,-1514.04136,-0.1956,-0.13082
8330,8479,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,NBBUPKHWOXXUGY-UHFFFAOYSA-N,-0.82,394.13716,-45.57844,611.97859,6.86637,-3689.11554,-0.2191,-0.16338,-3689.1698,-0.20203,-0.14813,5505.364385842,-848.58025,-0.12583,-0.04375
8331,8480,c1c(N)c(N)c(N)c(c12)cc3c(c2N)C=CNN3,NBNFCNGPGJCTTK-UHFFFAOYSA-N,-3.578,221.01792,-36.68413,411.82661,5.22377,-872.68926,-0.16319,-0.0688,-872.73161,-0.1713,-0.07376,1293.722168562,-737.97777,-0.14707,-0.05983
8332,8481,c1cccc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,NBYZPGBRTDZAFS-UHFFFAOYSA-N,-3.367,229.8501,-14.26724,427.6169,5.35335,-968.68302,-0.19349,-0.0908,-968.69868,-0.18872,-0.08873,1251.843163752,-682.67584,-0.14784,-0.06462
8333,8482,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,NCRJGHJDQSRHCB-UHFFFAOYSA-N,-1.957,225.30057,-15.10499,416.22167,5.25983,-968.67966,-0.17059,-0.09022,-968.69676,-0.16888,-0.09076,1287.872745285,-1365.27219,-0.20856,-0.10892
8334,8483,Nc1ccc(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,NDFPBWVZUIMRTP-UHFFFAOYSA-N,-3.901,232.12028,-12.42074,427.72739,5.35426,-1067.8164,-0.18707,-0.09328,-1067.83024,-0.18134,-0.09164,1419.034073322,-948.88182,-0.18985,-0.09873
8335,8484,Nc1cc(N)c(N)c(c12)cc3c(c2)C=CNN3,NDSCIZPMIMAAGT-UHFFFAOYSA-N,-3.36,226.00668,-27.74448,416.56957,5.26269,-737.95519,-0.13641,-0.06181,-737.98681,-0.14878,-0.07365,1170.028393438,-1137.26674,-0.17555,-0.12519
8336,8485,Nc1ccc(N)c(c12)cc3c(c2)C=CNN3,NEKZOHHQRBNWIQ-UHFFFAOYSA-N,-3.402,221.32238,-25.32427,413.03965,5.23372,-682.67127,-0.15712,-0.06207,-682.69997,-0.16917,-0.07255,1022.84061796,-869.53675,-0.16731,-0.08578
8337,8486,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,NEVCTXCWLRPWLH-UHFFFAOYSA-N,-5.357,365.84772,-47.25214,673.25204,7.36923,-3065.71767,-0.22315,-0.14037,-3065.77005,-0.2058,-0.12464,3985.629909871,-1514.06091,-0.18944,-0.13879
8338,8487,c1cc(C(=O)O)cc(c12)cc3c(c2)C(C(=O)O)=CNN3,NFHRVNKKVORDGZ-UHFFFAOYSA-N,-2.855,223.52513,-36.15182,416.92457,5.2656,-872.69159,-0.16142,-0.0658,-872.73181,-0.16822,-0.0765,1274.517871676,-1067.83964,-0.20087,-0.09979
8339,8488,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,NGBIJTYFSITQJB-UHFFFAOYSA-N,-2.741,250.5806,-38.63842,453.18102,5.56315,-903.85031,-0.13017,-0.04932,-903.89193,-0.14215,-0.05936,1574.704802219,-797.54722,-0.14244,-0.05877
8340,8489,Fc1cccc(c12)c(F)c3c(c2)C(F)=CNN3,NHXSEIWEYDAEBS-UHFFFAOYSA-N,-3.897,237.85349,-14.33671,436.00935,5.42223,-1166.9683,-0.20321,-0.10201,-1166.98426,-0.19898,-0.0974,1562.116227273,-848.57348,-0.13065,-0.04289
8341,8490,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,NIBZGGOFPUZADV-UHFFFAOYSA-N,-2.069,222.26922,-13.46706,414.50603,5.24575,-869.52319,-0.18333,-0.09032,-869.53813,-0.18163,-0.09018,1135.91086712,-737.97845,-0.1401,-0.05706
8342,8491,Fc1c(F)ccc(c12)c(F)c3c(c2)C(F)=C(F)NN3,NICYVUJQHLVDDQ-UHFFFAOYSA-N,-4.833,326.9378,-47.73053,592.15317,6.70367,-2442.31139,-0.21948,-0.1282,-2442.36636,-0.20031,-0.11919,3024.18085908,-968.69532,-0.19326,-0.08868
8343,8492,c1cc(O)c(O)c(c12)c(O)c3c(c2)C=CNN3,NIRUEQRMRVFIBX-UHFFFAOYSA-N,-3.513,239.50587,-14.21768,440.03316,5.45525,-1166.9728,-0.20515,-0.10426,-1166.98827,-0.19807,-0.09915,1546.589784628,-3689.15527,-0.2179,-0.16217
8344,8493,Nc1cc(N)cc(c12)cc3c(c2N)C(N)=C(N)NN3,NJTDBVICJNDDFX-UHFFFAOYSA-N,-3.435,267.60452,-44.68296,479.15035,5.77628,-1137.24528,-0.17574,-0.0949,-1137.29409,-0.17766,-0.10468,1891.458592968,-872.70405,-0.16292,-0.06862
8345,8494,c1cc(N)cc(c12)c(N)c3c(c2N)C=CNN3,NJZGVYISWUUSKA-UHFFFAOYSA-N,-3.387,227.94105,-14.01231,423.5675,5.32012,-968.68661,-0.19191,-0.08952,-968.70207,-0.18981,-0.08843,1264.79316633,-968.69638,-0.19318,-0.09054
8346,8495,c1ccc(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,NKBHXKCFMAFZRC-UHFFFAOYSA-N,-4.415,226.70226,-13.85484,420.40718,5.29418,-968.68487,-0.19277,-0.08989,-968.70013,-0.19151,-0.0895,1276.880948216,-968.69267,-0.17023,-0.09001
8347,8496,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,NKLSNWXPMPEKQT-UHFFFAOYSA-N,-0.866,232.19256,-14.12562,427.94605,5.35605,-1067.81447,-0.19119,-0.09888,-1067.83041,-0.18679,-0.09597,1414.538609875,-1067.83103,-0.18672,-0.09287
8348,8497,Oc1cccc(c12)c(O)c3c(c2O)C=C(O)NN3,NKRYOIQEDHDZOK-UHFFFAOYSA-N,-3.159,236.30083,-42.94033,434.29566,5.40816,-1098.16221,-0.15283,-0.06078,-1098.21096,-0.16349,-0.06919,1705.045543521,-737.96835,-0.13635,-0.06186
8349,8498,c1c(F)c(F)cc(c12)c(F)c3c(c2)C=C(F)NN3,NLECVJPULONQNU-UHFFFAOYSA-N,-4.269,232.7113,-16.12832,428.19358,5.35809,-1067.81609,-0.17327,-0.09454,-1067.83404,-0.16919,-0.09213,1407.728315117,-682.68335,-0.15722,-0.06224
8350,8499,c1c(F)cc(F)c(c12)c(F)c3c(c2F)C=CNN3,NLRMQFAOLPLHOU-UHFFFAOYSA-N,-4.2,271.989,-48.0937,484.19898,5.81771,-1137.25094,-0.17599,-0.11374,-1137.30149,-0.1782,-0.12435,1839.572629491,-3065.75036,-0.22188,-0.1393
8351,8500,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)C=CNN3,NLRTUCDIAFJKSO-UHFFFAOYSA-N,-4.358,284.3286,-37.6789,503.02348,5.9722,-1818.89804,-0.18786,-0.10079,-1818.94137,-0.18172,-0.09796,2206.097009772,-872.70605,-0.16116,-0.06583
8352,8501,c1cccc(c12)c(N)c3c(c2N)C(N)=CNN3,NMLRQWLTECJFAH-UHFFFAOYSA-N,-3.334,310.20963,-62.33456,578.19276,6.5891,-1514.01483,-0.20377,-0.13971,-1514.07892,-0.19398,-0.13485,2763.519501257,-903.86848,-0.13014,-0.04969
8353,8502,c1c(N)ccc(c12)c(N)c3c(c2)C=CNN3,NMXPWCGMWGAKIU-UHFFFAOYSA-N,-3.384,330.12415,-50.40409,568.86962,6.51258,-2442.31248,-0.20134,-0.12007,-2442.37088,-0.18744,-0.11158,3014.536925706,-1166.98395,-0.20271,-0.10157
8354,8503,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,NNHPQOGMYZTXMV-UHFFFAOYSA-N,-0.949,220.09608,-35.09133,412.2409,5.22717,-797.53581,-0.16255,-0.06385,-797.57638,-0.17323,-0.07491,1136.826632482,-869.53535,-0.183,-0.09012
8355,8504,c1cc(O)cc(c12)cc3c(c2O)C(O)=C(O)NN3,NOGMCEDRLIBIBM-UHFFFAOYSA-N,-3.189,275.43436,-44.38758,496.2419,5.91654,-1137.25226,-0.17156,-0.12414,-1137.29484,-0.1739,-0.13067,1799.944621116,-2442.33734,-0.21858,-0.12767
8356,8505,Nc1ccc(N)c(c12)c(N)c3c(c2N)C(N)=C(N)NN3,NOLNIUOPPMXBQK-UHFFFAOYSA-N,-3.65,214.81854,-29.96752,404.26438,5.1617,-722.37136,-0.16816,-0.07681,-722.40487,-0.17552,-0.08486,1012.537833349,-1166.9882,-0.20461,-0.1037
8357,8506,c1cc(F)c(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,NOOFPNINMFRQFT-UHFFFAOYSA-N,-5.161,340.95977,-48.78987,598.67371,6.75718,-2442.30758,-0.21675,-0.13735,-2442.36177,-0.20107,-0.12654,2894.843977469,-1137.26284,-0.17522,-0.09493
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8366,8515,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C(F)=CNN3,NSNZTCAWIGOTIC-UHFFFAOYSA-N,-4.674,226.2023,-16.31119,417.67161,5.27173,-968.66902,-0.17024,-0.08839,-968.68736,-0.16841,-0.08812,1280.365446924,-2442.33718,-0.20066,-0.11973
8367,8516,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=CNN3,NTFZEFFIFYXKKZ-UHFFFAOYSA-N,-2.789,226.89167,-39.94122,419.6085,5.28763,-947.84263,-0.1571,-0.07183,-947.88924,-0.16985,-0.0804,1423.864999409,-797.54905,-0.16259,-0.0639
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8373,8522,c1c(O)ccc(c12)cc3c(c2)C(O)=CNN3,NVJSYKXRVUFBPR-UHFFFAOYSA-N,-3.452,214.00433,-13.16648,400.07644,5.12733,-770.3694,-0.18223,-0.08694,-770.38429,-0.18465,-0.08994,1037.683460259,-1023.01004,-0.15213,-0.05569
8374,8523,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,NWCUSQAIIHYQLN-UHFFFAOYSA-N,-1.254,232.71378,-13.5855,428.95354,5.36432,-1067.82946,-0.1958,-0.09247,-1067.84455,-0.19154,-0.09027,1414.012030145,-848.5814,-0.12963,-0.04537
8375,8524,Oc1cccc(c12)cc3c(c2)C(O)=C(O)NN3,NWGJKYFTERRWBG-UHFFFAOYSA-N,-3.687,334.02761,-71.13493,621.64202,6.94568,-1702.39341,-0.21679,-0.1431,-1702.4653,-0.21057,-0.14039,3318.547543332,-2442.33445,-0.20213,-0.12922
8376,8525,c1cc(O)cc(c12)cc3c(c2)C(O)=CNN3,NWVASKNKFNHMCQ-UHFFFAOYSA-N,-3.456,252.76992,-34.12441,463.0072,5.64379,-948.85997,-0.18239,-0.10946,-948.89455,-0.18125,-0.11618,1432.61907435,-770.38477,-0.17817,-0.0831
8377,8526,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,NWXNDDUXHZNSFJ-UHFFFAOYSA-N,-3.106,313.61818,-40.40908,542.53785,6.29648,-2442.30695,-0.21951,-0.13162,-2442.35365,-0.20428,-0.12122,3149.857044659,-722.38789,-0.17022,-0.07346
8378,8527,Nc1c(N)cc(N)c(c12)cc3c(c2N)C=C(N)NN3,NXBWNPMEZDLIPQ-UHFFFAOYSA-N,-3.74,226.06412,-14.94832,418.55571,5.27899,-968.67016,-0.1952,-0.09444,-968.68707,-0.19517,-0.0933,1290.480674695,-1514.05609,-0.18122,-0.13025
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8380,8529,Fc1c(F)ccc(c12)cc3c(c2)C=CNN3,NXOODHJWWBXESJ-UHFFFAOYSA-N,-4.093,252.71114,-46.81788,457.6041,5.59945,-903.84901,-0.12752,-0.04204,-903.90087,-0.14212,-0.0554,1550.206726582,-947.85805,-0.15694,-0.07166
8381,8530,c1cccc(c12)cc3c(c2O)C(O)=CNN3,NXRAYBMKIIJVOT-UHFFFAOYSA-N,-3.304,213.27926,-24.93372,401.45849,5.13868,-722.38076,-0.16764,-0.0718,-722.41009,-0.17581,-0.07808,1026.713617117,-1023.02139,-0.15475,-0.05853
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8383,8532,c1cc(F)c(F)c(c12)c(F)c3c(c2)C(F)=CNN3,NXYGGSBGMVICIV-UHFFFAOYSA-N,-4.206,256.07352,-37.45606,469.52028,5.69724,-948.86253,-0.1705,-0.11753,-948.8998,-0.17198,-0.12203,1390.842359214,-1325.64789,-0.17463,-0.12301
8384,8533,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)C(O)=CNN3,NYEUNYPRKFAONG-UHFFFAOYSA-N,-2.969,247.79134,-42.28909,453.81738,5.56837,-848.5752,-0.14041,-0.0437,-848.62214,-0.15479,-0.05692,1393.9675087,-848.58612,-0.13046,-0.044
8385,8534,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)C=C(O)NN3,NYTIWMQHJQBBGM-UHFFFAOYSA-N,-3.052,215.52046,-16.04262,403.57585,5.15605,-770.37761,-0.16195,-0.08049,-770.39549,-0.16401,-0.08424,1020.251350007,-947.85506,-0.15774,-0.07018
8386,8535,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,NZCQERPZGJFGGT-UHFFFAOYSA-N,-0.84,219.46927,-29.70511,410.84331,5.2157,-797.53509,-0.16194,-0.06339,-797.56992,-0.17088,-0.07315,1139.142439005,-770.37995,-0.18198,-0.08692
8387,8536,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,OACKGVUSRPYRHX-UHFFFAOYSA-N,-2.05,246.70749,-40.27586,449.81214,5.5355,-848.5552,-0.14779,-0.06167,-848.59997,-0.15939,-0.07134,1400.307637564,-1067.84426,-0.19541,-0.09217
8388,8537,c1cc(N)c(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,OAHZSOVPBBXOFF-UHFFFAOYSA-N,-3.92,248.46651,-43.67644,454.71657,5.57575,-848.56392,-0.13752,-0.05166,-848.61276,-0.14987,-0.06473,1384.36261753,-1702.42325,-0.2159,-0.14252
8389,8538,c1c(O)ccc(c12)c(O)c3c(c2O)C(O)=C(O)NN3,OAIPHVAJAUNFTK-UHFFFAOYSA-N,-3.152,228.58022,-46.55668,423.74195,5.32155,-947.84399,-0.15301,-0.0545,-947.89648,-0.16492,-0.0665,1410.414132396,-948.87499,-0.18195,-0.10957
8390,8539,c1cccc(c12)cc3c(c2F)C(F)=CNN3,OAXFZGZOZHLMIX-UHFFFAOYSA-N,-3.988,292.78782,-38.31562,528.40123,6.18047,-1818.8979,-0.19344,-0.11751,-1818.9407,-0.18216,-0.11319,2136.836596353,-2442.33317,-0.21862,-0.13097
8391,8540,c1cc(F)c(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,OAYIKOAPOORMLW-UHFFFAOYSA-N,-4.741,223.08085,-42.72127,416.17179,5.25943,-872.68556,-0.15882,-0.06584,-872.73311,-0.16923,-0.07435,1274.940329334,-968.68396,-0.19481,-0.09417
8392,8541,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,ODFJCKNQAOQOPL-UHFFFAOYSA-N,-1.919,296.69107,-58.64754,529.49176,6.18942,-1325.63123,-0.19825,-0.10953,-1325.69307,-0.19377,-0.1146,2272.512344609,-1325.67335,-0.18471,-0.13159
8393,8542,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)C=CNN3,OENGUXBLHLNBHA-UHFFFAOYSA-N,-3.309,334.01355,-73.22558,611.45603,6.86208,-1702.39708,-0.20558,-0.13808,-1702.47296,-0.19614,-0.134,3257.535085637,-903.86857,-0.1276,-0.04249
8394,8543,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,OEWXYFDFUOJXQG-UHFFFAOYSA-N,-0.888,427.15995,-48.88796,686.52129,7.47813,-4312.52806,-0.24049,-0.17314,-4312.58389,-0.21844,-0.15251,6576.12529218,-722.39312,-0.16755,-0.07187
8395,8544,Fc1cccc(c12)cc3c(c2F)C(F)=C(F)NN3,OFNHOJXMPPIRQF-UHFFFAOYSA-N,-4.622,231.32775,-14.81998,425.60308,5.33683,-1067.82103,-0.1741,-0.09007,-1067.8378,-0.16968,-0.08938,1421.893389223,-1137.27092,-0.19244,-0.12413
8396,8545,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,OFQMOZRRRVUPKK-UHFFFAOYSA-N,-2.029,217.46239,-36.48093,405.37098,5.17079,-797.51998,-0.14162,-0.06529,-797.56282,-0.15425,-0.07728,1159.492100239,-948.87842,-0.17025,-0.11769
8397,8546,Nc1cc(N)c(N)c(c12)cc3c(c2N)C(N)=C(N)NN3,OGTLVFZRNVMWLT-UHFFFAOYSA-N,-3.43,225.14339,-38.98286,420.40279,5.29415,-872.68646,-0.16132,-0.06839,-872.72953,-0.17193,-0.07906,1264.921578181,-848.59289,-0.14041,-0.04443
8398,8547,c1cccc(c12)cc3c(c2O)C=C(O)NN3,OHLHTGGGCLSLNX-UHFFFAOYSA-N,-3.397,234.94706,-48.5455,430.95016,5.38071,-1098.15764,-0.14727,-0.05782,-1098.21141,-0.15989,-0.06677,1722.953851612,-770.38779,-0.16183,-0.08051
8399,8548,c1ccc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,OHLPVDAZNMPWTE-UHFFFAOYSA-N,-2.372,218.98114,-33.90592,405.55753,5.17232,-872.68422,-0.1495,-0.07002,-872.72727,-0.16074,-0.07671,1309.799686936,-797.54782,-0.16187,-0.06347
8400,8549,c1cc(C(=O)O)cc(c12)cc3c(c2)C=C(NN3)C(=O)O,OIAZBUDPVBOELT-UHFFFAOYSA-N,-3.326,218.74018,-27.63919,405.34336,5.17056,-872.68835,-0.16675,-0.07843,-872.72196,-0.17225,-0.08188,1310.410218132,-848.57271,-0.14748,-0.06141
8401,8550,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)C=C(N)NN3,OINPHNSDWIVGOH-UHFFFAOYSA-N,-3.818,236.52665,-31.94769,433.6264,5.40267,-793.26733,-0.14337,-0.05096,-793.3026,-0.15549,-0.06199,1280.282157551,-848.58211,-0.13733,-0.05195
8402,8551,c1c(F)ccc(c12)c(F)c3c(c2)C=CNN3,OIZJNUJQSJKCHA-UHFFFAOYSA-N,-3.929,235.31713,-12.89778,435.90323,5.42136,-1067.82422,-0.19749,-0.09541,-1067.83812,-0.19132,-0.09184,1386.998084736,-947.8601,-0.15285,-0.05442
8403,8552,c1c(O)c(O)c(O)c(c12)cc3c(c2)C=CNN3,OJIHQKKPQUZSSN-UHFFFAOYSA-N,-3.565,225.07182,-40.98233,414.90199,5.249,-947.83853,-0.13828,-0.05461,-947.88895,-0.15588,-0.06807,1439.997933018,-1818.91777,-0.19298,-0.11721
8404,8553,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)C(N)=CNN3,OJMVAMYQQZRWSJ-UHFFFAOYSA-N,-3.944,236.33679,-32.70231,433.08976,5.39827,-793.26336,-0.14643,-0.05705,-793.29943,-0.15749,-0.06779,1282.992930865,-872.69961,-0.15867,-0.06575
8405,8554,c1c(N)c(N)c(N)c(c12)cc3c(c2)C(N)=C(N)NN3,OJPJNLDKFFNNAW-UHFFFAOYSA-N,-3.661,367.47302,-46.88469,664.69904,7.29903,-3065.72762,-0.21191,-0.14389,-3065.78069,-0.19103,-0.12776,3946.013442948,-1325.65411,-0.19782,-0.10941
8406,8555,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)C=C(O)NN3,OKEUKAJELVKKBQ-UHFFFAOYSA-N,-2.885,289.67666,-55.98859,563.68375,6.47002,-1325.61189,-0.19307,-0.11744,-1325.66995,-0.18863,-0.12094,2344.252955905,-1702.4271,-0.2044,-0.13731
8407,8556,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)C=CNN3,OKIFKZIPEFFMHC-UHFFFAOYSA-N,-1.61,305.30174,-37.76416,521.2268,6.12159,-2442.29698,-0.19711,-0.13486,-2442.3416,-0.18268,-0.12766,3249.974809908,-4312.5726,-0.23892,-0.17173
8408,8557,c1cc(O)cc(c12)c(O)c3c(c2O)C=C(O)NN3,OKJZHEHTFLEFKT-UHFFFAOYSA-N,-3.187,235.58097,-14.02148,436.3408,5.42495,-1067.82155,-0.19985,-0.09981,-1067.83689,-0.19489,-0.0952,1384.695035463,-1067.83537,-0.17373,-0.08981
8409,8558,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)C(C(=O)O)=CNN3,OKYZJIDOBKRIIP-UHFFFAOYSA-N,-2.149,313.12792,-54.97232,571.80286,6.53666,-1514.04419,-0.20042,-0.13644,-1514.09881,-0.19149,-0.13176,2726.278656378,-797.53412,-0.14148,-0.06523
8410,8559,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,OLCLRQLQMKOAHN-UHFFFAOYSA-N,-1.89,230.08487,-31.47614,426.63611,5.3453,-737.96356,-0.1507,-0.06354,-737.99805,-0.16274,-0.07336,1141.542941937,-872.70153,-0.16112,-0.06838
8411,8560,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,OMVWZAVPTPOPJV-UHFFFAOYSA-N,-0.642,234.70121,-35.39804,430.54075,5.37735,-793.25441,-0.13621,-0.05349,-793.29408,-0.14944,-0.06648,1287.031925595,-1098.17498,-0.14704,-0.05768
8412,8561,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)C=CNN3,ONGNLUDYDPNXFR-UHFFFAOYSA-N,-4.38,343.32009,-38.4204,608.30105,6.83619,-3065.70699,-0.20937,-0.14902,-3065.75161,-0.18894,-0.13954,4298.77232644,-872.69935,-0.14932,-0.06991
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8414,8563,Oc1c(O)ccc(c12)cc3c(c2)C(O)=C(O)NN3,ONXCFGIEOJSECT-UHFFFAOYSA-N,-3.276,250.72929,-26.32184,459.68542,5.61653,-1195.48758,-0.18485,-0.09752,-1195.51712,-0.17883,-0.09759,1372.009712131,-793.28233,-0.14342,-0.05133
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8416,8565,Oc1ccc(O)c(c12)c(O)c3c(c2O)C=CNN3,OOHLXZYVQYCBFY-UHFFFAOYSA-N,-2.966,348.27336,-43.13406,588.66055,6.675,-3065.71096,-0.2183,-0.14997,-3065.76073,-0.20131,-0.13675,4181.985306164,-947.85406,-0.13838,-0.05474
8417,8566,c1ccc(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,OOVAHPAUYRVGKG-UHFFFAOYSA-N,-3.128,233.15397,-13.62378,430.90704,5.38035,-1067.8321,-0.19768,-0.09606,-1067.847,-0.19374,-0.09337,1404.835413911,-793.27895,-0.14636,-0.05711
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8419,8568,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)C=C(F)NN3,OPGYHJKAIQWLOJ-UHFFFAOYSA-N,-4.733,219.88897,-37.9237,411.76217,5.22324,-797.52536,-0.16633,-0.07312,-797.56883,-0.17563,-0.08293,1135.962521677,-1325.63526,-0.19261,-0.11747
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8421,8570,c1cc(N)c(N)c(c12)c(N)c3c(c2)C(N)=CNN3,OPTVEQWRPSDQGV-UHFFFAOYSA-N,-3.472,227.83931,-31.47339,420.77803,5.29723,-737.96513,-0.14082,-0.06101,-738.00135,-0.15454,-0.0718,1154.812155036,-1067.83672,-0.19924,-0.09945
8422,8571,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,OPWRLRPQKVYHOW-UHFFFAOYSA-N,-0.854,232.71785,-30.61485,425.39658,5.33513,-793.24961,-0.13472,-0.05456,-793.28554,-0.14567,-0.06645,1301.118069278,-1514.06834,-0.19946,-0.13584
8423,8572,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=CNN3,OQQMWEWAHZRKMC-UHFFFAOYSA-N,-2.338,393.93275,-54.9331,666.44584,7.31337,-3689.11928,-0.22924,-0.16076,-3689.18276,-0.20712,-0.14229,5217.435296521,-737.97755,-0.15065,-0.0635
8424,8573,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)C=CNN3,OQXVOUTWDULLDN-UHFFFAOYSA-N,-1.059,228.03727,-13.1234,423.27385,5.31771,-968.67515,-0.18655,-0.09474,-968.68958,-0.18283,-0.09327,1265.968011022,-793.26976,-0.13626,-0.05382
8425,8574,Fc1c(F)c(F)cc(c12)cc3c(c2)C(F)=C(F)NN3,ORGXTRBZBYYTQV-UHFFFAOYSA-N,-4.878,235.36952,-15.48991,429.11912,5.36568,-1166.96248,-0.18418,-0.09672,-1166.98003,-0.17869,-0.09425,1576.564167677,-3065.7381,-0.20827,-0.14828
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8427,8576,Nc1c(N)cc(N)c(c12)cc3c(c2)C=CNN3,OVCPBYHZBMIEBK-UHFFFAOYSA-N,-3.36,310.18751,-56.5856,564.11994,6.4736,-1514.02994,-0.20331,-0.14289,-1514.08654,-0.19377,-0.13571,2778.907858121,-1195.50048,-0.18464,-0.09754
8428,8577,Nc1c(N)ccc(c12)cc3c(c2N)C(N)=CNN3,OVUCLRHOBUVZOF-UHFFFAOYSA-N,-3.451,336.38707,-78.24227,640.74539,7.10245,-1702.38584,-0.18651,-0.13609,-1702.46501,-0.18535,-0.13983,3283.201087477,-793.28985,-0.14723,-0.05007
8429,8578,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,OVUOHSPBYTXEJR-UHFFFAOYSA-N,-0.898,222.11712,-13.148,414.51798,5.24585,-869.52707,-0.18195,-0.08788,-869.54161,-0.17903,-0.08874,1140.243614109,-3065.74328,-0.21728,-0.14899
8430,8579,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,OVYOCFZRPLWIDY-UHFFFAOYSA-N,-1.94,239.44266,-14.01081,439.81485,5.45346,-1166.97233,-0.20229,-0.10109,-1166.98773,-0.19599,-0.09626,1547.391642361,-1067.84729,-0.19725,-0.09566
8431,8580,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)C=CNN3,OWTMKUYKNPUARN-UHFFFAOYSA-N,-3.45,237.47402,-13.15014,435.24177,5.41593,-1166.96008,-0.19419,-0.10306,-1166.97473,-0.18775,-0.0989,1560.626824646,-793.27651,-0.14357,-0.05926
8432,8581,Nc1c(N)c(N)cc(c12)cc3c(c2)C=C(N)NN3,OXZNNRNXXPJPIZ-UHFFFAOYSA-N,-3.606,227.15679,-44.39757,420.97517,5.29885,-947.84414,-0.15085,-0.05844,-947.89328,-0.16428,-0.06837,1420.287321856,-797.53824,-0.16614,-0.07307
8433,8582,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,OYAWYOQEJKWHGM-UHFFFAOYSA-N,-0.818,297.22827,-57.93924,528.37257,6.18023,-1325.63259,-0.18726,-0.13777,-1325.69117,-0.18142,-0.13567,2220.731958346,-848.58921,-0.13145,-0.04624
8434,8583,Fc1c(F)cc(F)c(c12)cc3c(c2F)C=C(F)NN3,OYGRQQJMRKQACI-UHFFFAOYSA-N,-4.743,227.96485,-39.99384,423.11871,5.31644,-947.85034,-0.16725,-0.06966,-947.8962,-0.17486,-0.07674,1409.669855816,-737.97831,-0.14073,-0.06096
8435,8584,Nc1ccc(N)c(c12)c(N)c3c(c2)C(N)=CNN3,OYWDOIOZJLLMEB-UHFFFAOYSA-N,-3.609,361.99782,-50.20759,646.39725,7.14884,-3065.72322,-0.21553,-0.13802,-3065.77997,-0.19555,-0.12513,4077.028945028,-793.26439,-0.1346,-0.05467
8436,8585,c1c(O)cc(O)c(c12)cc3c(c2)C(O)=CNN3,OZALJWKVHWUZSE-UHFFFAOYSA-N,-3.508,226.79522,-16.07477,419.79115,5.28913,-968.66881,-0.1688,-0.08621,-968.68682,-0.16642,-0.08608,1278.547296744,-3689.15866,-0.228,-0.15957
8437,8586,c1c(N)c(N)cc(c12)c(N)c3c(c2N)C=C(N)NN3,PATQDRFYDSAAMS-UHFFFAOYSA-N,-3.766,209.0307,-21.08596,394.78822,5.08394,-647.22416,-0.16638,-0.06839,-647.24819,-0.17402,-0.07765,907.63000639,-968.68931,-0.18617,-0.0944
8438,8587,c1c(N)ccc(c12)c(N)c3c(c2N)C=CNN3,PBJMIUUUAYDFQV-UHFFFAOYSA-N,-3.393,377.82719,-49.36802,658.96633,7.25199,-3689.11397,-0.22575,-0.16034,-3689.17183,-0.20174,-0.14493,5322.690821224,-1166.97834,-0.18352,-0.0963
8439,8588,c1ccc(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,PBNSYHTYKFIPDD-UHFFFAOYSA-N,-3.698,437.81899,-46.99374,688.78339,7.49669,-4935.9094,-0.2462,-0.18697,-4935.9633,-0.22607,-0.16878,8159.108003397,-737.97812,-0.15546,-0.06227
8440,8589,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,PCUWFPOFDVUJDD-UHFFFAOYSA-N,-0.624,249.80418,-34.43745,456.18574,5.58781,-948.86623,-0.16706,-0.09897,-948.90216,-0.16799,-0.10678,1459.472136302,-1514.05597,-0.20225,-0.14221
8441,8590,Fc1cc(F)c(F)c(c12)cc3c(c2)C(F)=CNN3,PDBHMEIDWYYSTP-UHFFFAOYSA-N,-4.102,326.11071,-38.86541,571.71327,6.53592,-2442.3107,-0.2079,-0.13573,-2442.3548,-0.19277,-0.12398,2966.537485865,-1702.41511,-0.18588,-0.13596
8442,8591,Fc1ccc(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,PDFHTVVXDWIKBZ-UHFFFAOYSA-N,-5.223,262.61187,-47.16364,473.02458,5.726,-959.16096,-0.13653,-0.04642,-959.21271,-0.14838,-0.05789,1689.823056999,-869.53934,-0.18172,-0.08772
8443,8592,c1ccc(N)c(c12)c(N)c3c(c2)C(N)=CNN3,PDPCUPGNGAAKCU-UHFFFAOYSA-N,-3.295,381.43175,-43.85627,654.12075,7.21222,-3689.12934,-0.2259,-0.16201,-3689.17934,-0.2042,-0.14545,5334.861966806,-1166.98816,-0.20177,-0.1006
8444,8593,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,PEBBTYGWYQBFGS-UHFFFAOYSA-N,-2.12,253.03037,-42.01422,456.99657,5.59447,-903.85744,-0.1443,-0.05685,-903.90251,-0.15568,-0.0669,1556.312073833,-1166.9755,-0.19379,-0.1025
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8446,8595,Fc1c(F)cc(F)c(c12)cc3c(c2)C=CNN3,PERVAFKSYFSMOQ-UHFFFAOYSA-N,-4.115,226.66795,-16.53124,419.21993,5.28444,-968.67469,-0.17014,-0.09322,-968.69304,-0.16856,-0.09268,1274.637990698,-1325.65691,-0.18654,-0.13744
8447,8596,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)C(F)=C(F)NN3,PEZAUZZXXZNJQP-UHFFFAOYSA-N,-5.022,235.11813,-34.49594,430.5154,5.37714,-793.26502,-0.13655,-0.05429,-793.30376,-0.1501,-0.06575,1289.344580918,-947.86608,-0.16716,-0.06954
8448,8597,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)C(F)=CNN3,PEZSNOICXAWVOM-UHFFFAOYSA-N,-4.849,228.11609,-14.59709,423.49204,5.3195,-968.6768,-0.1922,-0.08798,-968.69317,-0.18827,-0.08659,1270.377372065,-3065.75407,-0.21441,-0.13738
8449,8598,c1cc(O)c(O)c(c12)c(O)c3c(c2O)C=C(O)NN3,PFVMYLMHNAZPKJ-UHFFFAOYSA-N,-2.938,333.51022,-76.25683,581.98263,6.6202,-1702.38516,-0.18476,-0.12419,-1702.46642,-0.18263,-0.12648,3416.398289585,-968.68165,-0.16852,-0.08619
8450,8599,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,PFXGVPDIOFVKRM-UHFFFAOYSA-N,-2.013,288.12371,-41.06237,511.77595,6.04403,-1818.89992,-0.18963,-0.10403,-1818.9468,-0.18048,-0.10023,2148.714427236,-647.23396,-0.16635,-0.06849
8451,8600,c1c(O)cc(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,PGBCRHFYMZYYDI-UHFFFAOYSA-N,-3.072,261.44718,-48.52742,470.65167,5.70653,-959.14908,-0.13281,-0.04553,-959.20147,-0.14705,-0.05909,1691.933152289,-3689.15198,-0.22441,-0.15925
8452,8601,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,PGHZEZQWLWNOKG-UHFFFAOYSA-N,-0.739,223.45054,-15.72909,411.52521,5.22129,-968.67325,-0.17098,-0.08739,-968.69129,-0.16958,-0.08841,1304.126154643,-4935.95916,-0.24466,-0.18539
8453,8602,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C=CNN3,PHAIDQMNOVJAMH-UHFFFAOYSA-N,-4.348,460.87059,-52.64034,712.26651,7.68941,-5559.28296,-0.25636,-0.19979,-5559.34665,-0.23501,-0.1834,9751.773299486,-948.8811,-0.16663,-0.09906
8454,8603,Oc1cccc(c12)cc3c(c2)C=CNN3,PHSWLIWWAXSJKU-UHFFFAOYSA-N,-3.472,234.71655,-13.8029,433.88821,5.40482,-1067.83075,-0.19944,-0.09793,-1067.84571,-0.19495,-0.09446,1398.560188147,-2442.33725,-0.207,-0.13491
8455,8604,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,PIJRROGKLJCHKT-UHFFFAOYSA-N,-0.548,222.43096,-32.72402,412.96147,5.23308,-872.69209,-0.1544,-0.05953,-872.73052,-0.16684,-0.06937,1283.335550813,-959.18074,-0.13623,-0.04656
8456,8605,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,PIMCURFWNLCRJL-UHFFFAOYSA-N,-0.763,224.51341,-28.02212,421.09373,5.29982,-682.67645,-0.15956,-0.05865,-682.70799,-0.16938,-0.071,1001.999855992,-3689.16937,-0.2246,-0.16064
8457,8606,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=CNN3,PIRNRCJSCAQITM-UHFFFAOYSA-N,-3.39,233.56493,-14.02959,431.36212,5.38409,-1067.8296,-0.20202,-0.10233,-1067.84499,-0.19852,-0.09863,1403.104986864,-903.87668,-0.14398,-0.05657
8458,8607,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,PJDFQHXQHANNQN-UHFFFAOYSA-N,-1.372,220.8264,-32.44731,410.46323,5.21258,-872.6965,-0.1629,-0.06706,-872.73493,-0.16991,-0.07332,1295.447217235,-793.28462,-0.1469,-0.0527
8459,8608,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,PJFRZZBAFNLSFT-UHFFFAOYSA-N,-3.583,333.03487,-46.75,557.69803,6.4209,-3065.69782,-0.21434,-0.15213,-3065.75345,-0.1961,-0.14014,4332.413199845,-968.68779,-0.16966,-0.09287
8460,8609,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,PJGVGBSSEPRDAK-UHFFFAOYSA-N,-0.656,335.49801,-73.05568,624.11142,6.96594,-1702.40015,-0.20495,-0.13759,-1702.47543,-0.19396,-0.1323,3238.957384763,-793.27895,-0.1365,-0.05428
8461,8610,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)C(N)=CNN3,PJHUWZPFPQQPMC-UHFFFAOYSA-N,-3.878,219.93499,-32.69911,411.77741,5.22336,-797.53233,-0.16552,-0.0694,-797.56849,-0.17352,-0.07927,1142.769538802,-968.69068,-0.19196,-0.08782
8462,8611,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)C=CNN3,PJJIECARILJCGR-UHFFFAOYSA-N,-3.537,297.28566,-52.98944,547.15227,6.33435,-1325.63907,-0.17884,-0.1217,-1325.69384,-0.17797,-0.12169,2251.086142611,-1702.4123,-0.18418,-0.12398
8463,8612,c1c(F)cc(F)c(c12)c(F)c3c(c2)C(F)=CNN3,PKCRPYHCESXJGB-UHFFFAOYSA-N,-4.226,226.6649,-44.89882,420.60827,5.29583,-947.84516,-0.16,-0.06351,-947.89662,-0.16832,-0.06977,1415.974397613,-1818.91995,-0.18902,-0.10379
8464,8613,c1c(N)cc(N)c(c12)c(N)c3c(c2N)C=CNN3,PKHGUIAPVDUITA-UHFFFAOYSA-N,-3.58,267.94764,-41.12743,477.78213,5.76505,-1137.24868,-0.19237,-0.12539,-1137.29211,-0.18607,-0.12609,1857.693797385,-959.1693,-0.13229,-0.04578
8465,8614,c1cc(F)c(F)c(c12)c(F)c3c(c2)C=C(F)NN3,PKPIGYYUDIKUHI-UHFFFAOYSA-N,-4.381,233.51204,-30.73098,426.90917,5.34754,-793.25297,-0.1343,-0.05408,-793.2877,-0.14739,-0.0662,1302.962816582,-968.68666,-0.17066,-0.08726
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8467,8616,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,PKRXTGVIBIZGAO-UHFFFAOYSA-N,-1.457,314.91386,-39.65354,554.44082,6.39417,-2442.302,-0.19594,-0.13231,-2442.34664,-0.18126,-0.12424,3105.407347303,-1067.84604,-0.19885,-0.09742
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8522,8671,c1cccc(c12)cc3c(c2F)C(F)=C(F)NN3,QMKFEGGYDNFXMB-UHFFFAOYSA-N,-4.476,285.68477,-56.15775,516.95321,6.08652,-1325.62089,-0.18786,-0.12961,-1325.68067,-0.18526,-0.12659,2392.110378547,-869.54422,-0.16627,-0.08006
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8524,8673,Nc1c(N)ccc(c12)cc3c(c2)C=CNN3,QNRWRMIFTZALQJ-UHFFFAOYSA-N,-3.386,214.94932,-27.43103,404.82339,5.16629,-722.38374,-0.17252,-0.06742,-722.415,-0.18056,-0.07639,1015.139295927,-2442.3349,-0.19415,-0.13708
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8529,8678,c1c(F)ccc(c12)c(F)c3c(c2)C=C(F)NN3,QQTGCKVSUCMCMK-UHFFFAOYSA-N,-4.132,244.22109,-33.94765,452.99521,5.56163,-948.84057,-0.18315,-0.10236,-948.87661,-0.18364,-0.10818,1515.399996423,-1325.6742,-0.19701,-0.13454
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8531,8680,c1c(N)ccc(c12)cc3c(c2N)C(N)=CNN3,QQYWDMHNNLWTLC-UHFFFAOYSA-N,-3.375,306.43338,-65.1398,550.27954,6.36002,-1514.00004,-0.19415,-0.13836,-1514.06943,-0.18825,-0.1356,2898.694134391,-848.58723,-0.12892,-0.04289
8532,8681,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C=CNN3,QQYXOSIACNAPFS-UHFFFAOYSA-N,-4.076,222.67408,-13.66003,416.04157,5.25836,-869.52927,-0.18348,-0.09042,-869.54429,-0.1821,-0.09058,1132.942027117,-1137.25155,-0.17223,-0.11463
8533,8682,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,QSRFUAMLRIUXPZ-UHFFFAOYSA-N,-1.925,230.77492,-46.842,426.01053,5.34017,-1023.00083,-0.15724,-0.06129,-1023.05278,-0.16557,-0.07037,1567.517915645,-872.6918,-0.15909,-0.0699
8534,8683,c1c(F)c(F)cc(c12)cc3c(c2F)C(F)=CNN3,QVEOUMQOWIVLBU-UHFFFAOYSA-N,-4.346,335.50918,-72.05589,600.05741,6.76853,-1702.40234,-0.18477,-0.13379,-1702.47545,-0.18458,-0.134,3313.254008049,-968.69096,-0.19815,-0.09636
8535,8684,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)C=C(N)NN3,QWABLCHQOBSUFY-UHFFFAOYSA-N,-3.742,249.38496,-37.96127,454.82661,5.57666,-948.86284,-0.1725,-0.09495,-948.90249,-0.17476,-0.10506,1446.051834006,-1325.64298,-0.18721,-0.12889
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8537,8686,Oc1c(O)cc(O)c(c12)cc3c(c2)C(O)=CNN3,QWLFYGZYNBZLLJ-UHFFFAOYSA-N,-3.152,237.40387,-47.89252,435.78546,5.42039,-1098.15176,-0.15686,-0.06147,-1098.20629,-0.16709,-0.07069,1698.042015158,-722.39561,-0.1726,-0.06753
8538,8687,c1c(F)ccc(c12)c(F)c3c(c2)C(F)=C(F)NN3,QXBQSGNKMVYGLE-UHFFFAOYSA-N,-4.555,228.34285,-28.826,422.90117,5.31465,-737.97022,-0.14461,-0.05024,-738.00346,-0.15466,-0.06169,1150.849336014,-797.54966,-0.16559,-0.06896
8539,8688,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,RAEPDXYRGTYTDC-UHFFFAOYSA-N,-2.14,218.31818,-33.59478,408.34834,5.19522,-797.53818,-0.16437,-0.06315,-797.57538,-0.17593,-0.07203,1154.155540766,-1098.17783,-0.14872,-0.06019
8540,8689,c1cc(F)c(F)c(c12)cc3c(c2)C(F)=C(F)NN3,RAYCEQHGUVWMOL-UHFFFAOYSA-N,-4.627,330.15491,-78.39658,615.27744,6.89344,-1702.39384,-0.19772,-0.13891,-1702.47658,-0.19245,-0.13259,3357.740801987,-1325.63886,-0.19067,-0.12287
8541,8690,c1ccc(O)c(c12)cc3c(c2)C=C(O)NN3,RCUZUWQLJMDSTJ-UHFFFAOYSA-N,-3.353,395.58496,-44.20169,709.5134,7.66682,-3689.13611,-0.2267,-0.15655,-3689.18603,-0.20383,-0.13661,5089.648364149,-1266.12802,-0.20543,-0.10687
8542,8691,c1cccc(c12)cc3c(c2O)C(O)=C(O)NN3,REDIRVLABOTYBP-UHFFFAOYSA-N,-3.494,229.22735,-13.54103,426.04863,5.34048,-968.68584,-0.1943,-0.09204,-968.70073,-0.19093,-0.09014,1252.208117726,-948.8557,-0.18279,-0.10235
8543,8692,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)C=C(O)NN3,REFJWTMDMASXFD-UHFFFAOYSA-N,-2.95,225.49914,-15.80283,416.43604,5.26159,-968.67377,-0.17084,-0.09383,-968.69165,-0.16991,-0.09436,1284.840347639,-1023.02473,-0.14958,-0.06022
8544,8693,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,REMUHXUFKJOWJB-UHFFFAOYSA-N,-2.057,296.86718,-57.32621,527.55774,6.17355,-1325.62881,-0.17866,-0.12889,-1325.68622,-0.17949,-0.13275,2246.464301891,-1514.02326,-0.19318,-0.1376
8545,8694,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,REQAAXRITSWFAB-UHFFFAOYSA-N,-5.044,314.17365,-62.79036,547.56486,6.33774,-1514.01986,-0.20212,-0.13645,-1514.0858,-0.1918,-0.13207,2715.558178817,-869.54142,-0.18315,-0.09017
8546,8695,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)C=CNN3,REZSBXIFPQKKJJ-UHFFFAOYSA-N,-3.421,285.46223,-56.00273,530.75412,6.19978,-1325.62082,-0.18453,-0.12158,-1325.68027,-0.1779,-0.12107,2357.678692568,-1023.01729,-0.15687,-0.06095
8547,8696,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)C=CNN3,RFMQGNFVEFGLOX-UHFFFAOYSA-N,-3.039,215.69543,-13.56913,404.01943,5.15969,-770.37421,-0.18122,-0.08678,-770.38924,-0.18242,-0.08937,1023.190968263,-1702.4303,-0.18388,-0.13329
8548,8697,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,RFPSABLTVUJKAM-UHFFFAOYSA-N,-1.911,256.4925,-45.76035,467.15804,5.67786,-903.86015,-0.13908,-0.05352,-903.91059,-0.14985,-0.06513,1529.318969306,-948.87847,-0.17215,-0.0952
8549,8698,Fc1cc(F)cc(c12)cc3c(c2)C(F)=CNN3,RFSFJWZQEIOEDB-UHFFFAOYSA-N,-4.12,213.15593,-13.97929,397.97269,5.11007,-770.37499,-0.16332,-0.07833,-770.39105,-0.16633,-0.08359,1042.324416415,-1325.63723,-0.17333,-0.11242
8550,8699,Oc1cc(O)cc(c12)c(O)c3c(c2O)C(O)=C(O)NN3,RGEBLILZAHGUMS-UHFFFAOYSA-N,-3.135,239.12652,-13.51045,439.04432,5.44714,-1166.97782,-0.19972,-0.09758,-1166.9925,-0.19318,-0.0937,1547.518300636,-1098.17019,-0.15646,-0.0613
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8553,8702,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)C=CNN3,RIBHKIYYJPAMJO-UHFFFAOYSA-N,-2.214,245.17883,-13.49916,448.3436,5.52345,-1266.11337,-0.20641,-0.10553,-1266.12796,-0.19752,-0.09887,1692.501189698,-1702.42214,-0.19702,-0.13812
8554,8703,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,RILXJROBAZIPBO-UHFFFAOYSA-N,-3.037,335.92511,-47.03657,597.23414,6.74536,-2442.29928,-0.22257,-0.13737,-2442.35237,-0.20818,-0.12706,2937.24261306,-3689.17748,-0.22493,-0.15509
8555,8704,Nc1cccc(c12)cc3c(c2N)C=C(N)NN3,RIOIPELOPZTEAK-UHFFFAOYSA-N,-3.397,246.15222,-40.15317,450.31543,5.53963,-848.56611,-0.1344,-0.04305,-848.6107,-0.14709,-0.05599,1402.928709577,-968.69927,-0.19394,-0.09178
8556,8705,c1ccc(O)c(c12)c(O)c3c(c2)C=C(O)NN3,RJGJTGRADWPMBX-UHFFFAOYSA-N,-3.594,259.52626,-43.91868,466.84926,5.67532,-959.14889,-0.1241,-0.04592,-959.19659,-0.13699,-0.05581,1710.561017024,-968.68644,-0.17048,-0.09359
8557,8706,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,RKHIHNCFQMHCTB-UHFFFAOYSA-N,-1.9,234.28786,-51.15303,432.75258,5.3955,-1022.99267,-0.15685,-0.06143,-1023.05046,-0.16859,-0.07195,1541.145551556,-1325.6519,-0.1781,-0.12873
8558,8707,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,RKZHIWCMYINKMY-UHFFFAOYSA-N,-0.539,336.00266,-46.70043,598.03733,6.75196,-2442.30499,-0.21285,-0.13671,-2442.35706,-0.19871,-0.12739,2944.703222617,-1514.04622,-0.20113,-0.1358
8559,8708,c1c(F)c(F)cc(c12)cc3c(c2F)C=C(F)NN3,RLQCKYWGYRBKQT-UHFFFAOYSA-N,-4.123,319.10317,-37.27143,578.01561,6.58764,-2442.3117,-0.21095,-0.12992,-2442.35482,-0.19188,-0.11763,3093.290493314,-1325.6422,-0.18384,-0.12127
8560,8709,c1c(F)ccc(c12)c(F)c3c(c2F)C(F)=CNN3,RMQQTODHPIGGLF-UHFFFAOYSA-N,-4.39,231.29411,-14.35608,425.47263,5.33576,-1067.82889,-0.19496,-0.09237,-1067.84489,-0.19233,-0.0906,1426.693905639,-770.38534,-0.18094,-0.08668
8561,8710,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,RNOJGGKGCLPMBR-UHFFFAOYSA-N,-2.046,232.59372,-49.47845,429.36814,5.36773,-1022.99736,-0.15525,-0.06412,-1023.05198,-0.16612,-0.07385,1551.481040157,-903.87993,-0.13872,-0.0535
8562,8711,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,ROAHJNOKIZGVJO-UHFFFAOYSA-N,-1.927,308.15233,-56.28569,568.41451,6.50885,-1514.02841,-0.19652,-0.13469,-1514.08446,-0.18763,-0.1307,2786.534458925,-770.38564,-0.16316,-0.07842
8563,8712,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,RPCDBCYNCVUHGR-UHFFFAOYSA-N,-2.336,254.28904,-44.17012,461.34756,5.63017,-903.86295,-0.13706,-0.04442,-903.9106,-0.14976,-0.05638,1541.149819486,-1166.99291,-0.19927,-0.09708
8564,8713,Fc1cccc(c12)cc3c(c2)C(F)=CNN3,RPWNMPVEHNIXSI-UHFFFAOYSA-N,-3.764,232.59572,-43.32044,429.17335,5.36613,-1023.00263,-0.15742,-0.06005,-1023.05303,-0.16693,-0.06811,1549.622095525,-3689.15728,-0.22779,-0.16006
8565,8714,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)C(N)=C(N)NN3,RQGNVPJDJHLGQG-UHFFFAOYSA-N,-3.508,235.41844,-48.1983,432.58038,5.39409,-1098.15828,-0.15709,-0.0619,-1098.21117,-0.16538,-0.06979,1711.313057374,-797.55359,-0.16711,-0.06905
8566,8715,c1cccc(c12)c(F)c3c(c2F)C=CNN3,RQQKDFWFSCUEGY-UHFFFAOYSA-N,-4.071,238.96846,-38.72465,440.77716,5.46136,-793.26069,-0.14133,-0.05831,-793.30589,-0.15298,-0.07083,1268.327112459,-1266.12953,-0.20582,-0.10491
8567,8716,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)C=C(F)NN3,RROOWUXMFKPWOA-UHFFFAOYSA-N,-4.71,214.21934,-28.04892,402.72599,5.14908,-722.37152,-0.16761,-0.07331,-722.40341,-0.17571,-0.08283,1024.617757888,-2442.32611,-0.22166,-0.13665
8568,8717,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,RRVAKXRJXTVUDC-UHFFFAOYSA-N,-0.722,233.10195,-13.68729,430.57596,5.37764,-1067.83577,-0.19501,-0.09239,-1067.85074,-0.19101,-0.09036,1409.517509564,-848.58368,-0.13425,-0.04339
8569,8718,Oc1cccc(c12)cc3c(c2O)C=C(O)NN3,RSKQFCPMBVOIDB-UHFFFAOYSA-N,-3.609,221.68577,-40.46415,411.25334,5.21906,-872.68197,-0.14704,-0.06361,-872.72939,-0.15754,-0.07308,1280.993782786,-959.16801,-0.12405,-0.04615
8570,8719,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C(F)=C(F)NN3,RTHLYARKDDESMZ-UHFFFAOYSA-N,-4.992,268.84919,-51.03064,487.6644,5.84615,-1137.23414,-0.18907,-0.11833,-1137.28885,-0.18378,-0.1181,1857.929832282,-1023.00908,-0.15651,-0.06113
8571,8720,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,RTRXYLUSECFKMU-UHFFFAOYSA-N,-1.186,227.90044,-29.37363,421.37244,5.30211,-737.96489,-0.14362,-0.04978,-737.99902,-0.15518,-0.06045,1148.898082988,-2442.33254,-0.21211,-0.1361
8572,8721,Nc1cc(N)c(N)c(c12)cc3c(c2N)C=C(N)NN3,RUFVAELTVOJHCB-UHFFFAOYSA-N,-3.726,216.34343,-13.36708,406.09344,5.17671,-770.37446,-0.17592,-0.08096,-770.38949,-0.17558,-0.08383,1016.798272225,-2442.33845,-0.21016,-0.12913
8573,8722,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)C(N)=C(N)NN3,RURFZIROCZFAAC-UHFFFAOYSA-N,-3.688,222.82616,-37.71191,414.68106,5.24719,-872.68574,-0.16441,-0.07025,-872.73057,-0.17484,-0.08004,1281.703997088,-1067.84416,-0.19459,-0.092
8574,8723,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)C(O)=C(O)NN3,RUZXDROFQUIIDE-UHFFFAOYSA-N,-3.142,217.94358,-38.26002,406.61062,5.18096,-797.52802,-0.14492,-0.05832,-797.5726,-0.15707,-0.06995,1149.167785789,-1023.01275,-0.15509,-0.06403
8575,8724,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,RVCDZVDBMKLKCC-UHFFFAOYSA-N,-1.2,285.7912,-53.7516,537.62575,6.25617,-1325.6243,-0.18525,-0.12287,-1325.68015,-0.17956,-0.1205,2359.699688145,-1514.0523,-0.19538,-0.13429
8576,8725,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C=CNN3,RVJBRVVMDSTRQU-UHFFFAOYSA-N,-1.086,314.96696,-38.2382,565.80561,6.48744,-2442.31316,-0.2034,-0.12335,-2442.35613,-0.18979,-0.11531,3148.669641353,-903.88248,-0.13682,-0.04479
8577,8726,Fc1ccc(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,RVOZGKXVPPMBAV-UHFFFAOYSA-N,-4.682,225.28104,-15.03144,416.57525,5.26274,-968.68015,-0.17123,-0.08412,-968.69721,-0.16898,-0.08542,1287.661261407,-1023.0193,-0.15707,-0.05984
8578,8727,c1c(O)c(O)cc(c12)c(O)c3c(c2O)C(O)=C(O)NN3,RVTPZVWHJIFCQK-UHFFFAOYSA-N,-3.102,293.38539,-55.94199,519.99237,6.11146,-1325.65143,-0.18877,-0.11624,-1325.70907,-0.18221,-0.12011,2249.448219391,-1098.17647,-0.15664,-0.06147
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8580,8729,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)C=C(N)NN3,RYYGDUDMEAFZDO-UHFFFAOYSA-N,-3.802,250.54677,-36.2367,457.87308,5.60166,-948.85075,-0.1681,-0.11459,-948.8874,-0.17306,-0.12249,1461.194260188,-722.38381,-0.16743,-0.07334
8581,8730,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C=C(O)NN3,RZKFQBXYSGBREK-UHFFFAOYSA-N,-3.02,209.92421,-13.35594,395.94649,5.09344,-671.21939,-0.17799,-0.08228,-671.23414,-0.18132,-0.08648,906.347046023,-1067.85075,-0.19457,-0.092
8582,8731,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)C(O)=C(O)NN3,RZOZOKVWSYKFEL-UHFFFAOYSA-N,-3.072,228.45215,-12.94675,424.84628,5.33062,-968.69198,-0.19635,-0.09291,-968.70609,-0.19308,-0.09175,1260.499006154,-872.6958,-0.14678,-0.06341
8583,8732,Nc1ccc(N)c(c12)cc3c(c2)C(N)=C(N)NN3,RZPWWCVCSIDRQW-UHFFFAOYSA-N,-3.319,231.03974,-34.11565,429.42202,5.36817,-737.97264,-0.14255,-0.05306,-738.01184,-0.15458,-0.06655,1133.067355282,-1137.25337,-0.18841,-0.11807
8584,8733,c1ccc(O)c(c12)cc3c(c2)C(O)=CNN3,RZVDJSCLQHHTJZ-UHFFFAOYSA-N,-3.242,228.35203,-30.80857,422.65834,5.31266,-737.97191,-0.14111,-0.05738,-738.00678,-0.15362,-0.06946,1157.982982419,-737.97846,-0.14358,-0.04986
8585,8734,Fc1cc(F)cc(c12)c(F)c3c(c2F)C=C(F)NN3,RZWLMQPQOCGBNF-UHFFFAOYSA-N,-4.721,312.88196,-37.01101,573.76049,6.55272,-2442.30027,-0.1961,-0.13488,-2442.34277,-0.17884,-0.12835,3149.093433964,-770.3847,-0.17584,-0.08097
8586,8735,c1c(O)c(O)cc(c12)c(O)c3c(c2O)C=CNN3,RZYMJTHEVUJTJF-UHFFFAOYSA-N,-3.011,292.51906,-47.83965,535.59613,6.23952,-1325.65045,-0.19811,-0.13424,-1325.69904,-0.18766,-0.12982,2254.126539569,-872.70081,-0.16418,-0.07009
8587,8736,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,SAMMNGVFIXREGA-UHFFFAOYSA-N,-2.813,298.85729,-36.79915,536.45299,6.24655,-1818.8998,-0.21457,-0.11946,-1818.94098,-0.20221,-0.11014,2032.146401212,-797.54163,-0.14489,-0.05843
8588,8737,Nc1cc(N)cc(c12)cc3c(c2N)C=CNN3,SAPPFBKRWTWTEV-UHFFFAOYSA-N,-3.503,223.49959,-30.91534,415.72874,5.25579,-872.68722,-0.1613,-0.06697,-872.72536,-0.16948,-0.07433,1274.703756092,-1325.64714,-0.18461,-0.12249
8589,8738,c1cc(F)c(F)c(c12)cc3c(c2)C=CNN3,SBWROZFCOOLPTM-UHFFFAOYSA-N,-4.105,314.25679,-65.62691,580.05479,6.60438,-1514.02115,-0.18693,-0.11231,-1514.0913,-0.18534,-0.12181,2789.253476377,-2442.33788,-0.20263,-0.12301
8590,8739,c1c(O)cc(O)c(c12)cc3c(c2O)C(O)=CNN3,SCZYEHVDIDBSEQ-UHFFFAOYSA-N,-3.102,216.74017,-13.5528,407.90897,5.19161,-770.38073,-0.17609,-0.08126,-770.39567,-0.17596,-0.08428,1011.771121734,-968.69335,-0.17081,-0.08395
8591,8740,Oc1cc(O)cc(c12)c(O)c3c(c2)C=CNN3,SDGYZWRSWNVXIY-UHFFFAOYSA-N,-3.654,307.92269,-37.84545,524.94933,6.15214,-2442.29336,-0.21844,-0.14038,-2442.33809,-0.2039,-0.13001,3299.84409373,-1325.67461,-0.188,-0.11594
8592,8741,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,SEHUYYXKBMWZTO-UHFFFAOYSA-N,-2.466,244.73121,-33.70001,452.94186,5.56119,-948.84579,-0.16364,-0.08915,-948.88366,-0.1662,-0.09859,1515.884698339,-903.88698,-0.1327,-0.04369
8593,8742,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,SFGHLMNRBZSKLG-UHFFFAOYSA-N,-0.98,232.77174,-12.98182,429.07518,5.36532,-1067.81978,-0.19192,-0.10027,-1067.83418,-0.18691,-0.09723,1407.312678624,-948.86642,-0.16782,-0.11451
8594,8743,Fc1cc(F)cc(c12)c(F)c3c(c2F)C=CNN3,SFHOGMYWXPJMIA-UHFFFAOYSA-N,-4.202,449.43371,-53.04358,694.3834,7.54265,-4935.90918,-0.24541,-0.18643,-4935.97078,-0.22487,-0.16728,8122.350338825,-671.22853,-0.17781,-0.08234
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8596,8745,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)C=C(N)NN3,SFYZHIDVUJFTGD-UHFFFAOYSA-N,-3.741,235.74221,-37.58246,432.43267,5.39287,-793.25663,-0.1315,-0.04447,-793.29938,-0.1463,-0.05831,1280.456244032,-737.98679,-0.14264,-0.05341
8597,8746,c1cccc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,SGADQZDRKOJANM-UHFFFAOYSA-N,-3.219,223.50293,-35.55819,416.96862,5.26596,-872.69193,-0.16491,-0.06924,-872.7316,-0.17103,-0.07874,1276.74420833,-737.98528,-0.14113,-0.05751
8598,8747,c1cccc(c12)cc3c(c2)C(F)=CNN3,SGAUUDUDNBENRB-UHFFFAOYSA-N,-4.002,224.04327,-43.72367,417.65436,5.27159,-872.69201,-0.16075,-0.06396,-872.74128,-0.17351,-0.0728,1269.448197444,-2442.3266,-0.19526,-0.13413
8599,8748,c1c(F)cc(F)c(c12)cc3c(c2F)C=C(F)NN3,SGDMSBBSEHWFIL-UHFFFAOYSA-N,-4.163,326.37135,-34.55105,568.01183,6.50554,-2442.31023,-0.22052,-0.13966,-2442.34903,-0.20296,-0.12843,2974.668734256,-1325.67376,-0.19705,-0.1334
8600,8749,c1cc(N)cc(c12)cc3c(c2N)C=C(N)NN3,SGGHSEDAXIPKIE-UHFFFAOYSA-N,-3.264,348.44744,-76.289,646.94785,7.15335,-1890.77999,-0.21231,-0.14965,-1890.85859,-0.19769,-0.13791,3860.075350826,-1818.91999,-0.21392,-0.1192
8601,8750,c1cccc(c12)c(N)c3c(c2N)C=C(N)NN3,SGLBCMHAZPOYDQ-UHFFFAOYSA-N,-3.256,243.61083,-42.06361,443.94429,5.48735,-848.55308,-0.13272,-0.04771,-848.59984,-0.14773,-0.06123,1413.650043461,-872.7011,-0.16113,-0.06679
8602,8751,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)C=CNN3,SIDUIZZKJDXQKX-UHFFFAOYSA-N,-1.172,330.85895,-36.56709,602.71198,6.79032,-2442.32203,-0.22544,-0.13785,-2442.36278,-0.20418,-0.12221,2909.397090527,-1514.04478,-0.18616,-0.11217
8603,8752,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,SIFUMAIDJGHZSN-UHFFFAOYSA-N,-1.894,229.90397,-40.71064,422.41803,5.31069,-1023.00333,-0.15359,-0.06713,-1023.04988,-0.16598,-0.07387,1574.517469018,-770.39103,-0.17593,-0.08116
8604,8753,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,SIHKCVZCLDAVOL-UHFFFAOYSA-N,-1.608,251.47394,-44.13452,454.89929,5.57725,-903.85031,-0.12853,-0.04696,-903.89884,-0.14542,-0.06077,1562.803505231,-2442.31875,-0.21759,-0.1397
8605,8754,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)C=CNN3,SIODJPNCOMTWSQ-UHFFFAOYSA-N,-3.022,222.23749,-35.48842,413.29581,5.23582,-872.69086,-0.16918,-0.07473,-872.73204,-0.178,-0.08124,1282.576366373,-948.86029,-0.16324,-0.08907
8606,8755,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=CNN3,SIQDYXCEONEKIU-UHFFFAOYSA-N,-2.006,215.515,-15.73626,403.75709,5.15754,-770.37797,-0.16223,-0.0761,-770.3956,-0.16391,-0.08027,1021.80079118,-1067.83469,-0.19154,-0.0998
8607,8756,Fc1cc(F)cc(c12)cc3c(c2)C=CNN3,SIVSKVRPLQPUJO-UHFFFAOYSA-N,-3.949,276.35106,-42.15221,498.56599,5.93562,-1137.26282,-0.17343,-0.12253,-1137.30433,-0.17369,-0.12419,1805.740905021,-4935.95833,-0.24347,-0.18467
8608,8757,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,SIZFDXRHOMPVRU-UHFFFAOYSA-N,-0.881,249.80586,-39.36576,457.56354,5.59912,-903.84416,-0.12425,-0.05022,-903.8894,-0.14065,-0.06377,1573.291435236,-797.55276,-0.16737,-0.06613
8609,8758,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=CNN3,SIZMVGJASYEQMI-UHFFFAOYSA-N,-3.322,231.14098,-46.11763,424.49745,5.32775,-1022.98906,-0.13751,-0.06296,-1023.04189,-0.15212,-0.07368,1563.193069349,-793.27192,-0.13153,-0.04482
8610,8759,c1c(F)c(F)c(F)c(c12)cc3c(c2F)C(F)=CNN3,SJBPTJQFZFRFRB-UHFFFAOYSA-N,-4.691,263.02627,-43.76771,491.81767,5.88023,-1137.23655,-0.18358,-0.1197,-1137.28327,-0.1814,-0.12086,1927.14935735,-872.70654,-0.1646,-0.06925
8611,8760,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,SJCJLMCDAINYPV-UHFFFAOYSA-N,-0.714,228.93209,-47.13803,424.69354,5.32936,-947.83618,-0.15969,-0.06664,-947.88847,-0.1713,-0.07691,1408.587622055,-872.70594,-0.16073,-0.0641
8612,8761,c1c(O)c(O)cc(c12)cc3c(c2)C=C(O)NN3,SJIHGKHKRRCKDD-UHFFFAOYSA-N,-3.445,243.09395,-37.34461,441.27173,5.46542,-848.55558,-0.13454,-0.05364,-848.5974,-0.1487,-0.0658,1424.192993793,-2442.33696,-0.21977,-0.13897
8613,8762,Nc1cc(N)cc(c12)cc3c(c2N)C(N)=CNN3,SJJDMHQQCQMPAO-UHFFFAOYSA-N,-3.464,243.24052,-36.56259,442.92976,5.47902,-848.55052,-0.13134,-0.05174,-848.59066,-0.14441,-0.06273,1432.88581284,-1890.81353,-0.21105,-0.14863
8614,8763,c1c(O)ccc(c12)cc3c(c2O)C(O)=C(O)NN3,SKJZHFHBTNVSGG-UHFFFAOYSA-N,-3.446,238.35381,-14.4249,437.57586,5.43508,-1166.97133,-0.20179,-0.10258,-1166.98734,-0.19748,-0.09776,1551.98900209,-848.57035,-0.13278,-0.04809
8615,8764,c1c(O)cc(O)c(c12)c(O)c3c(c2)C=C(O)NN3,SKMXMHOEDWWACE-UHFFFAOYSA-N,-3.114,239.17802,-13.23039,439.22586,5.44863,-1166.97782,-0.20102,-0.09816,-1166.99232,-0.19398,-0.09416,1547.439151186,-2442.34886,-0.22456,-0.13723
8616,8765,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,SKTHWVAFRNKYNH-UHFFFAOYSA-N,-1.216,222.89828,-35.91587,414.83275,5.24844,-872.68834,-0.16555,-0.06786,-872.73001,-0.17341,-0.07743,1274.189593988,-1023.01907,-0.15336,-0.06681
8617,8766,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,SKVDSFUSJXKRRX-UHFFFAOYSA-N,-1.918,320.26878,-68.5235,574.94402,6.56243,-1514.01243,-0.18122,-0.12642,-1514.08138,-0.17974,-0.1289,2716.21397592,-903.86881,-0.12855,-0.04722
8618,8767,Nc1c(N)c(N)cc(c12)cc3c(c2N)C(N)=CNN3,SLLYNFQRDWAQNW-UHFFFAOYSA-N,-3.883,444.63432,-47.57018,738.36206,7.90357,-4935.9125,-0.2391,-0.18821,-4935.96579,-0.21831,-0.17104,8011.211324168,-872.70476,-0.16903,-0.07459
8619,8768,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,SLRKFTPTMOTFAN-UHFFFAOYSA-N,-1.152,313.46072,-59.22963,566.25903,6.49116,-1514.02672,-0.2023,-0.13507,-1514.0887,-0.19203,-0.13167,2733.122939488,-770.38826,-0.16204,-0.07612
8620,8769,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)C(O)=CNN3,SLWVQFPGFZHBEO-UHFFFAOYSA-N,-3.149,287.86324,-38.42069,507.33953,6.00762,-1818.89945,-0.18254,-0.1083,-1818.94363,-0.17275,-0.10423,2185.279994355,-1137.2815,-0.17282,-0.12237
8621,8770,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)C(N)=CNN3,SLXFPKCYSVTBII-UHFFFAOYSA-N,-3.974,290.45286,-49.61733,511.35138,6.04054,-1325.64063,-0.1954,-0.13744,-1325.69094,-0.18838,-0.13235,2263.285485105,-903.86114,-0.12437,-0.05059
8622,8771,c1c(O)cc(O)c(c12)c(O)c3c(c2)C(O)=CNN3,SMFVKEKUYUAWOS-UHFFFAOYSA-N,-3.1,224.52469,-42.77697,419.25864,5.28476,-872.69004,-0.16499,-0.06481,-872.73744,-0.17417,-0.07227,1257.114505274,-1023.00614,-0.13722,-0.06275
8623,8772,c1cc(F)cc(c12)c(F)c3c(c2)C=CNN3,SNGYSZNGFZJYJM-UHFFFAOYSA-N,-4.092,228.67236,-14.02477,424.71718,5.32956,-968.68247,-0.1952,-0.09122,-968.69772,-0.1909,-0.08983,1263.582414496,-1137.25437,-0.18286,-0.11937
8624,8773,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,SOGOVXHBKUKKRD-UHFFFAOYSA-N,-2.715,227.74888,-31.81045,420.60755,5.29583,-737.96322,-0.1536,-0.06322,-737.99933,-0.16397,-0.07322,1158.008527135,-947.85224,-0.15937,-0.06631
8625,8774,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,SOKIJGDYCIQKFV-UHFFFAOYSA-N,-4.051,352.28964,-45.3417,588.36202,6.67255,-3065.7139,-0.21604,-0.14413,-3065.76644,-0.19729,-0.13397,4175.262975763,-848.57171,-0.1345,-0.05353
8626,8775,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C(O)=CNN3,SOYKWHXGRLATIV-UHFFFAOYSA-N,-3.146,225.08893,-25.70957,414.91005,5.24907,-737.96392,-0.14306,-0.0581,-737.99345,-0.15344,-0.06684,1170.574119638,-848.56772,-0.1312,-0.05189
8627,8776,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,SPHCCUMGDNDXCI-UHFFFAOYSA-N,-2.55,224.95241,-14.12755,415.86034,5.25687,-968.67152,-0.18834,-0.09527,-968.68744,-0.18655,-0.09483,1292.883426258,-1166.98697,-0.20127,-0.10208
8628,8777,Oc1c(O)ccc(c12)c(O)c3c(c2)C(O)=C(O)NN3,SRQWWSXXDFPYNR-UHFFFAOYSA-N,-3.123,216.75186,-13.42472,407.04959,5.18456,-770.38087,-0.17879,-0.08379,-770.39586,-0.1778,-0.08628,1012.12434563,-1166.99288,-0.2006,-0.09779
8629,8778,c1c(N)cc(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,SSEODXCVAYRPHR-UHFFFAOYSA-N,-3.89,207.23389,-20.49979,390.12082,5.04563,-647.22023,-0.15008,-0.06876,-647.24463,-0.15885,-0.07697,918.248462347,-872.70278,-0.16529,-0.06778
8630,8779,Nc1cccc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,STDQFEHAEHTHAX-UHFFFAOYSA-N,-3.722,242.54128,-36.50747,440.93072,5.46262,-848.55128,-0.13166,-0.05296,-848.59217,-0.14698,-0.06619,1429.720124391,-1514.0369,-0.18072,-0.12631
8631,8780,Fc1cc(F)c(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,STDVFLZBAXDCQX-UHFFFAOYSA-N,-5.028,226.4743,-39.49181,420.15824,5.29214,-947.84666,-0.15607,-0.06625,-947.89113,-0.16734,-0.07422,1428.486479349,-4935.96202,-0.23715,-0.18685
8632,8781,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,SUMGMCJNIKOHSZ-UHFFFAOYSA-N,-4.715,397.09067,-52.07055,714.16081,7.70496,-3689.12634,-0.22814,-0.15557,-3689.18618,-0.20626,-0.13664,5160.588570044,-1514.05258,-0.2012,-0.13438
8633,8782,c1c(O)c(O)cc(c12)cc3c(c2O)C(O)=CNN3,SUTVQFSDUBFLPV-UHFFFAOYSA-N,-3.086,223.14814,-46.62108,414.2197,5.24341,-872.67421,-0.13938,-0.05928,-872.72793,-0.15298,-0.07244,1277.023264324,-1818.9184,-0.18205,-0.10827
8634,8783,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)C=C(NN3)C(=O)O,SVDLKZUOFOOPOF-UHFFFAOYSA-N,-2.014,380.3719,-48.64499,653.59671,7.20792,-3689.1039,-0.21863,-0.15964,-3689.15999,-0.19819,-0.14641,5352.269466227,-1325.66478,-0.19415,-0.13727
8635,8784,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,SVKMQYGYNRZBSI-UHFFFAOYSA-N,-0.701,311.19034,-38.6469,555.0428,6.39911,-2442.3041,-0.20524,-0.13578,-2442.34871,-0.1936,-0.1274,3213.367399335,-872.70401,-0.16496,-0.06472
8636,8785,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,SVMHXQREHDNRCT-UHFFFAOYSA-N,-2.151,328.23489,-64.00261,603.01555,6.79281,-1702.40623,-0.20624,-0.14769,-1702.47183,-0.19739,-0.13908,3366.376560604,-968.69584,-0.19488,-0.09095
8637,8786,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,SVPMIRUUXJMKDC-UHFFFAOYSA-N,-1.681,244.17676,-32.62339,454.87781,5.57708,-948.85471,-0.1659,-0.10135,-948.88944,-0.16961,-0.10791,1503.580829193,-737.9767,-0.15351,-0.06321
8638,8787,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,SVSDZXMHTDRCJR-UHFFFAOYSA-N,-1.859,358.21498,-39.0261,613.1904,6.87631,-3065.73116,-0.22071,-0.14896,-3065.77565,-0.19783,-0.13055,3943.779681829,-3065.74537,-0.21494,-0.14335
8639,8788,c1c(O)c(O)cc(c12)c(O)c3c(c2)C=C(O)NN3,SWJVQPXEGNIDTN-UHFFFAOYSA-N,-3.167,238.63659,-38.45126,438.70185,5.44432,-793.25599,-0.14561,-0.06274,-793.29901,-0.15757,-0.07287,1267.34291041,-737.97637,-0.14295,-0.05805
8640,8789,Fc1c(F)ccc(c12)c(F)c3c(c2)C=C(F)NN3,SWOMHAYPWPGXBQ-UHFFFAOYSA-N,-4.18,225.05562,-25.15313,414.76104,5.24785,-737.96374,-0.14278,-0.05816,-737.99325,-0.15367,-0.06718,1171.372489624,-968.68559,-0.18798,-0.09494
8641,8790,Nc1cccc(c12)c(N)c3c(c2)C(N)=CNN3,SXGIFSXUKBLOJL-UHFFFAOYSA-N,-3.367,294.26139,-36.12336,524.75874,6.15058,-1818.89589,-0.20482,-0.11724,-1818.93663,-0.1965,-0.11047,2097.308553739,-770.39103,-0.17864,-0.08371
8642,8791,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,SYISAQHXIYJSJQ-UHFFFAOYSA-N,-0.699,210.83519,-24.70362,394.04184,5.07781,-722.36937,-0.1489,-0.07002,-722.40062,-0.15878,-0.07762,1044.83328395,-647.22993,-0.15003,-0.06895
8643,8792,Nc1cccc(c12)c(N)c3c(c2N)C=CNN3,SYKDNTKOTNJOEQ-UHFFFAOYSA-N,-3.382,219.46973,-30.65987,410.57232,5.21347,-797.53512,-0.16173,-0.06278,-797.57039,-0.17111,-0.07302,1138.80459827,-848.56775,-0.13168,-0.05303
8644,8793,Fc1ccc(F)c(c12)cc3c(c2F)C(F)=CNN3,SYLJXFSLAVAUQO-UHFFFAOYSA-N,-4.332,234.8441,-48.19217,430.88891,5.38021,-1098.15831,-0.14824,-0.06507,-1098.21198,-0.1609,-0.07303,1723.674094674,-947.86334,-0.15606,-0.06608
8645,8794,c1c(F)cc(F)c(c12)cc3c(c2)C=CNN3,SYMNUBJVYAPVSM-UHFFFAOYSA-N,-3.964,214.2833,-25.54089,402.7584,5.14934,-722.37811,-0.16225,-0.06529,-722.40779,-0.17061,-0.07498,1019.980162927,-3689.1658,-0.22672,-0.15436
8646,8795,c1cccc(c12)c(O)c3c(c2)C=CNN3,SYQSTVHDJXDVJT-UHFFFAOYSA-N,-3.649,223.70263,-38.82073,416.81569,5.26471,-872.69183,-0.16051,-0.0611,-872.73613,-0.17098,-0.0717,1269.06112087,-872.68952,-0.13914,-0.0592
8647,8796,Nc1c(N)ccc(c12)c(N)c3c(c2N)C(N)=CNN3,SZRIIPZQKJGYSR-UHFFFAOYSA-N,-3.95,266.93549,-45.1065,499.01115,5.93927,-1137.22599,-0.18528,-0.10628,-1137.27426,-0.18445,-0.11592,1908.385556486,-3689.14207,-0.21749,-0.15844
8648,8797,Oc1ccc(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,SZSBSFFZCNHZKL-UHFFFAOYSA-N,-3.182,224.84778,-14.97434,414.95599,5.24945,-968.6738,-0.17085,-0.08503,-968.69089,-0.16889,-0.08589,1292.686311489,-2442.32884,-0.20446,-0.13521
8649,8798,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,TVEIBLISNMAZEN-UHFFFAOYSA-N,-0.555,230.30952,-14.3631,422.17903,5.30873,-1067.81502,-0.18035,-0.09261,-1067.83128,-0.17681,-0.09178,1431.484729053,-1702.43445,-0.20517,-0.1467
8650,8799,Oc1cc(O)cc(c12)c(O)c3c(c2)C(O)=CNN3,TVEYFAKLWLFCFU-UHFFFAOYSA-N,-3.09,226.93466,-14.83199,419.80422,5.28924,-968.67276,-0.1709,-0.09242,-968.68931,-0.16785,-0.0919,1274.842197536,-948.86914,-0.16553,-0.10131
8651,8800,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,TWAPZRRMMCTNCI-UHFFFAOYSA-N,-0.507,362.65404,-56.71685,640.27624,7.0986,-3065.72258,-0.21003,-0.13884,-3065.78802,-0.1932,-0.12654,4073.686182495,-3065.76576,-0.21937,-0.14783
8652,8801,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,TWRITSCTTHWEOK-UHFFFAOYSA-N,-0.866,211.99787,-23.32171,397.45748,5.10584,-722.38124,-0.15855,-0.06529,-722.40893,-0.16931,-0.07428,1040.465172819,-793.27219,-0.14543,-0.06257
8653,8802,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,TXKRQKHYGXNOLE-UHFFFAOYSA-N,-1.905,232.07106,-15.26157,427.09003,5.34903,-1067.81347,-0.17305,-0.09014,-1067.83036,-0.16855,-0.0886,1419.671712944,-737.9769,-0.14275,-0.05812
8654,8803,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,TXPZHSAODYLRFV-UHFFFAOYSA-N,-3.09,295.03261,-52.31415,524.9861,6.15244,-1325.64489,-0.2003,-0.13205,-1325.69842,-0.18957,-0.1289,2218.554348063,-1818.91751,-0.20426,-0.11704
8655,8804,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,TXWMIFQJHFEGLJ-UHFFFAOYSA-N,-0.91,223.81521,-14.45954,418.97312,5.28242,-869.52684,-0.19232,-0.09098,-869.54279,-0.19147,-0.08953,1125.501054478,-722.38168,-0.14889,-0.07
8656,8805,Nc1cc(N)c(N)c(c12)cc3c(c2)C(N)=CNN3,UBRKOTQAVWESJC-UHFFFAOYSA-N,-3.501,275.43165,-49.02454,496.97975,5.9226,-1137.2602,-0.18088,-0.10547,-1137.31084,-0.17934,-0.11356,1803.938813698,-797.54789,-0.16168,-0.06279
8657,8806,c1ccc(N)c(c12)c(N)c3c(c2N)C=CNN3,UCFWOWFOARWENK-UHFFFAOYSA-N,-3.385,408.01567,-52.2879,629.78289,7.01249,-4312.49013,-0.22476,-0.17148,-4312.55197,-0.20818,-0.1571,6932.725644839,-1098.17547,-0.14796,-0.06481
8658,8807,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,UCRALHUGEUERID-UHFFFAOYSA-N,-1.528,230.35312,-43.15562,427.95196,5.3561,-947.84299,-0.15844,-0.06319,-947.89123,-0.16924,-0.07434,1391.087701809,-722.39012,-0.16226,-0.06541
8659,8808,c1cccc(c12)c(O)c3c(c2O)C=CNN3,UDDSWIGIQJDJPA-UHFFFAOYSA-N,-3.428,267.36833,-43.51547,490.34631,5.86816,-1137.2449,-0.1697,-0.10957,-1137.2902,-0.16991,-0.11795,1903.511082034,-872.70691,-0.1603,-0.06101
8660,8809,Oc1c(O)c(O)cc(c12)cc3c(c2)C=CNN3,UEGXJJBEHMRJIY-UHFFFAOYSA-N,-3.561,312.13438,-73.05516,563.79451,6.47093,-1513.99024,-0.19399,-0.13178,-1514.06833,-0.18832,-0.12838,2823.715117702,-1137.2439,-0.18487,-0.10623
8661,8810,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,UFKMVJQJNDRSIM-UHFFFAOYSA-N,-3.06,312.68568,-37.57968,536.4027,6.24613,-2442.31412,-0.20506,-0.13181,-2442.35738,-0.18824,-0.12195,3112.859709206,-968.6868,-0.17046,-0.0849
8662,8811,c1cc(O)c(O)c(c12)cc3c(c2)C=CNN3,UGMQOAPFKMICMG-UHFFFAOYSA-N,-3.471,245.9916,-37.78198,449.36645,5.53185,-848.56553,-0.13783,-0.04751,-848.60819,-0.14963,-0.06009,1408.549018874,-1067.82988,-0.17977,-0.0923
8663,8812,c1cc(O)c(O)c(c12)cc3c(c2O)C=C(O)NN3,UGTOSIISCBPBFA-UHFFFAOYSA-N,-3.173,363.86182,-44.44365,655.65344,7.2248,-3065.71964,-0.21512,-0.14362,-3065.76994,-0.19839,-0.12828,4001.670718573,-968.68593,-0.17052,-0.09208
8664,8813,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)C=CNN3,UIPYQERSGIFHEE-UHFFFAOYSA-N,-2.744,388.15254,-46.41386,646.91201,7.15306,-3689.1107,-0.22883,-0.1669,-3689.16203,-0.20935,-0.15003,5349.027313914,-3065.75345,-0.20939,-0.13838
8665,8814,c1cc(F)c(F)c(c12)c(F)c3c(c2F)C=CNN3,UIYHEAYNNHWQNT-UHFFFAOYSA-N,-4.201,228.66233,-46.91474,419.76351,5.2889,-1022.98976,-0.12995,-0.05852,-1023.04454,-0.14969,-0.07045,1584.37211684,-722.39275,-0.15856,-0.06533
8666,8815,c1ccc(F)c(c12)c(F)c3c(c2F)C(F)=C(F)NN3,UJOVTRKKBYKQLV-UHFFFAOYSA-N,-4.792,228.8563,-42.8662,424.54055,5.32811,-947.84903,-0.16057,-0.05954,-947.89802,-0.17132,-0.06948,1398.15425879,-1067.82883,-0.17262,-0.08998
8667,8816,Fc1c(F)ccc(c12)c(F)c3c(c2)C(F)=CNN3,UKEJEHXFPZWWFA-UHFFFAOYSA-N,-4.193,238.64453,-37.47647,438.30887,5.4411,-793.2592,-0.14756,-0.05931,-793.30215,-0.15955,-0.07021,1261.575358155,-1325.66985,-0.19916,-0.13136
8668,8817,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,UKGVCGWEUCVLCQ-UHFFFAOYSA-N,-0.737,294.02034,-52.02457,519.39482,6.10655,-1325.64339,-0.19923,-0.13533,-1325.69727,-0.18981,-0.13111,2234.485161941,-869.53874,-0.19196,-0.0909
8669,8818,Oc1cccc(c12)cc3c(c2O)C=CNN3,UKMGZTNJTVRRHS-UHFFFAOYSA-N,-3.436,317.07577,-44.68978,562.00821,6.45627,-2442.31163,-0.19849,-0.12231,-2442.36291,-0.18737,-0.11403,3124.49894152,-1137.27843,-0.18043,-0.10558
8670,8819,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C=CNN3,UKPICZDGBBTWJD-UHFFFAOYSA-N,-4.368,415.78195,-49.9216,659.1745,7.2537,-4312.51093,-0.23412,-0.17339,-4312.56871,-0.21575,-0.15693,6702.46976797,-4312.53428,-0.22338,-0.17017
8671,8820,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,UKTKDXGXMYLWJU-UHFFFAOYSA-N,-1.936,318.85816,-38.34991,573.95556,6.55432,-2442.31208,-0.19808,-0.12682,-2442.35526,-0.18064,-0.11664,3135.146935976,-947.8593,-0.15819,-0.06308
8672,8821,c1cc(F)cc(c12)cc3c(c2)C(F)=C(F)NN3,ULAMTWJIFAPQDL-UHFFFAOYSA-N,-4.649,246.4144,-32.21743,447.85257,5.51942,-948.86162,-0.16434,-0.09851,-948.89426,-0.16728,-0.10724,1477.075302977,-1137.26174,-0.16925,-0.10948
8673,8822,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)C(C(=O)O)=CNN3,ULAPGXTYCQOUTI-UHFFFAOYSA-N,-2.789,290.4878,-58.91008,561.35539,6.45092,-1325.61475,-0.17923,-0.1203,-1325.67625,-0.17762,-0.1272,2334.350960564,-1514.01651,-0.19351,-0.13132
8674,8823,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,ULPXJTCHQKKUCO-UHFFFAOYSA-N,-0.64,287.08577,-44.45081,528.33604,6.17993,-1325.64643,-0.19389,-0.12936,-1325.69083,-0.18713,-0.12915,2305.797964685,-2442.34028,-0.20431,-0.13109
8675,8824,Oc1c(O)c(O)cc(c12)cc3c(c2)C(O)=C(O)NN3,UMEVBLLABYFHTK-UHFFFAOYSA-N,-2.941,384.07507,-45.56869,667.94188,7.32565,-3689.12904,-0.23325,-0.16339,-3689.1832,-0.2074,-0.14221,5219.07735922,-848.58286,-0.13772,-0.04787
8676,8825,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=CNN3,UNEHXFRHFHYTQG-UHFFFAOYSA-N,-2.878,220.51737,-34.29308,413.8471,5.24035,-797.53129,-0.16627,-0.07319,-797.56902,-0.1735,-0.08141,1130.187628694,-3065.75191,-0.21383,-0.14251
8677,8826,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,UNHJAIUEGKAPSS-UHFFFAOYSA-N,-2.013,220.99325,-13.7431,411.77004,5.2233,-869.52517,-0.18495,-0.09108,-869.54059,-0.18461,-0.09142,1145.569920708,-3689.15007,-0.22748,-0.16565
8678,8827,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,UNJZKUZQWXZQRP-UHFFFAOYSA-N,-0.956,239.53616,-36.86537,441.60184,5.46812,-793.26881,-0.1426,-0.05573,-793.31149,-0.1538,-0.06837,1266.543308436,-1023.00629,-0.12994,-0.05835
8679,8828,c1cc(N)c(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,UNQLLCWATGDXDL-UHFFFAOYSA-N,-3.638,214.36923,-12.41375,401.15666,5.1362,-770.38013,-0.17851,-0.08167,-770.39418,-0.1794,-0.08568,1031.91918195,-947.8648,-0.16029,-0.05932
8680,8829,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,UOHQPYNTVXBXOQ-UHFFFAOYSA-N,-0.906,310.90006,-61.97213,562.37388,6.45927,-1514.02824,-0.19404,-0.12077,-1514.09143,-0.18371,-0.11769,2761.786748035,-793.27534,-0.14749,-0.05929
8681,8830,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,UOLNIYJXXXRDCR-UHFFFAOYSA-N,-0.633,225.63811,-42.88903,421.01567,5.29918,-872.68594,-0.15812,-0.06593,-872.73375,-0.16861,-0.07655,1259.074756229,-1325.66785,-0.19835,-0.13476
8682,8831,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,UOMYUMVMUQMKNY-UHFFFAOYSA-N,-3.194,386.80317,-53.43057,644.17831,7.13063,-3689.1081,-0.22912,-0.16591,-3689.171,-0.20723,-0.14799,5323.079474352,-2442.33712,-0.19792,-0.12204
8683,8832,c1c(O)c(O)c(O)c(c12)cc3c(c2O)C=C(O)NN3,UONFSCWFQURJJJ-UHFFFAOYSA-N,-2.956,353.11121,-74.48123,657.98606,7.24394,-1890.79205,-0.20991,-0.15221,-1890.86775,-0.20044,-0.14311,3892.364144092,-4312.55407,-0.23301,-0.17217
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8687,8836,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,UQHVFWRAUNYEGB-UHFFFAOYSA-N,-0.66,449.4716,-47.34743,702.1445,7.60634,-4935.91647,-0.24396,-0.18125,-4935.96928,-0.22256,-0.16332,8028.986026029,-1325.66982,-0.19292,-0.12864
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8689,8838,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)C=CNN3,URNBZAKJEKPKPZ-UHFFFAOYSA-N,-3.382,266.57145,-36.59858,487.69648,5.84641,-1137.25598,-0.19102,-0.12819,-1137.29343,-0.18326,-0.1274,1877.573765276,-797.54526,-0.16592,-0.07318
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8691,8840,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,USCFFLYHAMYCPZ-UHFFFAOYSA-N,-1.884,311.38138,-67.17757,567.28986,6.49962,-1514.01877,-0.19425,-0.13587,-1514.08931,-0.1895,-0.1305,2823.930607849,-793.28457,-0.14243,-0.0558
8692,8841,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,USOBCSKIBRANDM-UHFFFAOYSA-N,-0.519,241.3243,-24.40486,446.98276,5.51228,-1195.4763,-0.18721,-0.09709,-1195.50441,-0.18525,-0.09902,1456.648206906,-770.39063,-0.17824,-0.08157
8693,8842,c1c(O)ccc(c12)cc3c(c2)C(O)=C(O)NN3,USWZIVUEHOWSSU-UHFFFAOYSA-N,-3.69,310.88083,-63.52299,550.19811,6.35935,-1514.01436,-0.21099,-0.14734,-1514.08227,-0.19603,-0.13736,2737.37489186,-1514.05229,-0.19327,-0.12055
8694,8843,c1cc(F)cc(c12)cc3c(c2F)C(F)=CNN3,USYSONLDQTVYPK-UHFFFAOYSA-N,-4.131,293.52455,-52.93317,522.47551,6.13184,-1325.6327,-0.17536,-0.12934,-1325.68563,-0.17454,-0.12849,2291.006585244,-872.70054,-0.15791,-0.06589
8695,8844,c1c(N)ccc(c12)c(N)c3c(c2)C(N)=C(N)NN3,UVNIQEUBEBXLNE-UHFFFAOYSA-N,-3.35,218.70238,-20.0945,406.48066,5.17989,-682.66939,-0.15591,-0.05993,-682.6923,-0.16566,-0.06837,1040.078758141,-3689.14583,-0.22808,-0.16476
8696,8845,c1ccc(F)c(c12)cc3c(c2F)C=CNN3,UVQFMTZQPTYERH-UHFFFAOYSA-N,-4.047,378.6859,-50.41591,649.72858,7.17618,-3689.10887,-0.226,-0.16839,-3689.16749,-0.20295,-0.15152,5396.317532881,-1890.8245,-0.20877,-0.15123
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8698,8847,Oc1cc(O)cc(c12)cc3c(c2)C(O)=C(O)NN3,UXHHFTQNKTYQRX-UHFFFAOYSA-N,-3.233,283.91712,-37.08347,502.91716,5.97133,-1818.89704,-0.17989,-0.10695,-1818.93893,-0.17273,-0.10473,2204.455148419,-959.17812,-0.12496,-0.04397
8699,8848,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,UYMXAIALKJAZSK-UHFFFAOYSA-N,-0.561,246.51539,-41.73767,450.56806,5.54171,-848.56747,-0.14119,-0.05177,-848.61516,-0.15263,-0.06463,1405.352309714,-647.2332,-0.16937,-0.07265
8700,8849,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,VAKKAIGGWMSCER-UHFFFAOYSA-N,-1.91,239.91235,-40.79788,442.51459,5.47562,-793.27786,-0.13835,-0.04569,-793.32288,-0.15319,-0.05981,1263.206010577,-4935.96728,-0.24209,-0.17959
8701,8850,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C(F)=CNN3,VAOMQIAAEGQRJF-UHFFFAOYSA-N,-4.766,250.32623,-37.74851,456.82914,5.59309,-948.85272,-0.17959,-0.10929,-948.89235,-0.17112,-0.11376,1428.594364563,-848.58186,-0.13924,-0.05195
8702,8851,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,VBFHMXUTYLCNFO-UHFFFAOYSA-N,-3.603,231.5091,-45.79517,426.39923,5.34336,-1022.99935,-0.14925,-0.05788,-1023.04997,-0.16342,-0.06962,1569.42410697,-1137.27447,-0.1902,-0.12753
8703,8852,c1c(O)ccc(c12)cc3c(c2)C=CNN3,VCNADUSRTZVQRN-UHFFFAOYSA-N,-3.441,387.57348,-52.1205,636.18132,7.065,-3689.13317,-0.22904,-0.16075,-3689.19522,-0.20519,-0.14062,5292.750847761,-1067.83632,-0.17363,-0.09521
8704,8853,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,VDEQIDAAVYNSEM-UHFFFAOYSA-N,-0.715,237.62968,-36.77914,436.43369,5.42571,-793.26774,-0.14383,-0.05466,-793.30997,-0.15343,-0.06664,1281.68037454,-1514.04222,-0.19355,-0.13513
8705,8854,Nc1c(N)c(N)cc(c12)cc3c(c2)C(N)=C(N)NN3,VDKYSZCKASQJOQ-UHFFFAOYSA-N,-3.648,216.81011,-13.83136,407.37191,5.18721,-770.37103,-0.19002,-0.0866,-770.38624,-0.19189,-0.08806,1019.58564657,-1195.49008,-0.1869,-0.09701
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8707,8856,c1c(F)c(F)cc(c12)c(F)c3c(c2F)C(F)=CNN3,VDXXCNZPPZFZBA-UHFFFAOYSA-N,-4.732,377.06056,-57.89003,683.07163,7.44981,-3065.71386,-0.20876,-0.14317,-3065.77845,-0.19179,-0.13099,3937.205549626,-1325.65632,-0.17467,-0.12912
8708,8857,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,VFBZWYAJSFEICZ-UHFFFAOYSA-N,-1.971,265.40026,-48.60085,474.16059,5.73533,-1137.23225,-0.18536,-0.11546,-1137.28349,-0.18285,-0.11746,1889.852741802,-682.68128,-0.156,-0.06012
8709,8858,c1cccc(c12)cc3c(c2S(=O)(=O)O)C=CNN3,VGQBMEXQGPBMKK-UHFFFAOYSA-N,-2.984,270.47022,-45.1667,484.35244,5.81897,-1137.25544,-0.17943,-0.1108,-1137.3025,-0.17287,-0.11816,1845.034749496,-3689.14752,-0.22471,-0.16714
8710,8859,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,VHYHVHNJGSARSO-UHFFFAOYSA-N,-1.999,223.8815,-13.99042,419.5458,5.28712,-869.53733,-0.18916,-0.08686,-869.55255,-0.18758,-0.08665,1121.429635879,-1702.42659,-0.20523,-0.14772
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8712,8861,c1ccc(N)c(c12)c(N)c3c(c2)C=CNN3,VIMZWVDEFFEQRF-UHFFFAOYSA-N,-3.56,235.12851,-13.63582,434.87178,5.41289,-1067.82986,-0.19694,-0.09403,-1067.84454,-0.1905,-0.09097,1391.415390825,-848.58444,-0.14099,-0.05185
8713,8862,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,VIPWPNBKZALWPH-UHFFFAOYSA-N,-0.649,228.61174,-40.84809,424.7218,5.32959,-947.84886,-0.16084,-0.06327,-947.89423,-0.16817,-0.07377,1401.366915813,-793.29239,-0.13853,-0.04597
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8716,8865,Nc1c(N)ccc(c12)c(N)c3c(c2)C(N)=C(N)NN3,VJQWOFAJRDHBPA-UHFFFAOYSA-N,-3.608,254.87148,-44.19471,462.80768,5.64216,-903.86428,-0.1353,-0.04358,-903.91378,-0.14843,-0.05668,1539.016443701,-3689.17155,-0.2276,-0.15963
8717,8866,Nc1cc(N)cc(c12)c(N)c3c(c2)C=C(N)NN3,VJSAAJFUPJNAJN-UHFFFAOYSA-N,-3.703,211.18946,-17.54587,396.42889,5.0974,-627.37081,-0.16555,-0.06721,-627.39047,-0.17426,-0.07534,918.181140551,-793.28341,-0.14362,-0.05482
8718,8867,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)C=CNN3,VKJCDDBZHLNTDR-UHFFFAOYSA-N,-3.444,356.26171,-39.50182,567.73352,6.50326,-3065.71334,-0.21087,-0.15198,-3065.7599,-0.19442,-0.1384,4307.739268602,-770.38165,-0.18967,-0.08656
8719,8868,c1cc(O)c(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,VKOJMXGMJLWMPI-UHFFFAOYSA-N,-3.221,419.83758,-44.28193,665.56163,7.30611,-4312.51809,-0.24026,-0.17531,-4312.56937,-0.21826,-0.15548,6648.895136926,-793.27793,-0.13701,-0.05206
8720,8869,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,VKYSZTZFUODOCI-UHFFFAOYSA-N,-0.585,355.72067,-44.65012,629.42613,7.00956,-3065.71846,-0.21773,-0.14616,-3065.76898,-0.19894,-0.1309,4061.033406433,-3065.7475,-0.20745,-0.14235
8721,8870,Nc1cccc(c12)c(N)c3c(c2)C(N)=C(N)NN3,VLHQXHQQZUHFSD-UHFFFAOYSA-N,-3.373,230.9186,-34.67932,429.46092,5.36849,-737.97181,-0.14615,-0.0548,-738.01141,-0.15874,-0.06783,1134.892114679,-1137.2512,-0.18476,-0.11529
8722,8871,c1cccc(c12)cc3c(c2)C(F)=C(F)NN3,VLQMUEJZEOMZQP-UHFFFAOYSA-N,-4.23,283.64896,-52.61197,510.6116,6.03447,-1325.61696,-0.19688,-0.12984,-1325.67271,-0.19007,-0.13062,2377.582813721,-1137.27328,-0.17897,-0.11077
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8726,8875,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C=CNN3,VMWUVQWZFLIFGT-UHFFFAOYSA-N,-2.961,217.17611,-29.06362,405.18296,5.16924,-797.52997,-0.16669,-0.0699,-797.56524,-0.17547,-0.07962,1163.557807736,-947.86434,-0.16059,-0.06332
8727,8876,Fc1cc(F)cc(c12)cc3c(c2)C=C(F)NN3,VNDBLNNVDUSNGJ-UHFFFAOYSA-N,-4.149,231.5486,-40.18554,427.82813,5.35509,-1023.01138,-0.16121,-0.06254,-1023.05594,-0.16728,-0.07041,1555.19632329,-4312.55282,-0.22911,-0.17893
8728,8877,c1cc(O)cc(c12)cc3c(c2O)C(O)=CNN3,VNJKEVCWGNSCAM-UHFFFAOYSA-N,-3.546,228.59214,-14.55191,424.93682,5.33136,-968.68409,-0.19601,-0.09097,-968.7002,-0.19106,-0.08939,1264.502952479,-682.68248,-0.1557,-0.05925
8729,8878,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)C=C(F)NN3,VODHOCGBJYLJCD-UHFFFAOYSA-N,-4.726,356.89204,-51.96768,597.91716,6.75097,-3065.71624,-0.21743,-0.1494,-3065.77708,-0.19917,-0.13462,4133.213193111,-903.88367,-0.13521,-0.04406
8730,8879,c1c(O)c(O)cc(c12)cc3c(c2O)C(O)=C(O)NN3,VOIOPNCABRLJQU-UHFFFAOYSA-N,-3.11,225.43895,-16.16537,415.87006,5.25695,-968.67349,-0.17089,-0.0912,-968.69159,-0.16958,-0.0916,1287.906888998,-627.38126,-0.1656,-0.06735
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8734,8883,c1cccc(c12)c(N)c3c(c2)C=CNN3,VQKNAOGCIJQZQA-UHFFFAOYSA-N,-3.538,219.90466,-38.18132,411.5818,5.22176,-797.5257,-0.1622,-0.06901,-797.56934,-0.17283,-0.07982,1137.434567675,-737.98652,-0.14614,-0.05512
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8737,8886,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,VSIQMZGQDCVJLX-UHFFFAOYSA-N,-0.942,245.46227,-42.92071,448.21494,5.5224,-848.56087,-0.1341,-0.05589,-848.60727,-0.1464,-0.06647,1413.623335656,-1023.01913,-0.15547,-0.06639
8738,8887,c1c(N)ccc(c12)cc3c(c2N)C=C(N)NN3,VSKTXEONGPWUEA-UHFFFAOYSA-N,-3.325,222.02298,-43.33873,411.76499,5.22326,-872.67628,-0.13665,-0.06207,-872.72578,-0.15311,-0.07581,1293.712592429,-968.69101,-0.1958,-0.09386
8739,8888,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,VTPVVWWLWMDWIK-UHFFFAOYSA-N,-1.804,214.18581,-28.02158,402.38217,5.14626,-722.37532,-0.1622,-0.06566,-722.40833,-0.17213,-0.07649,1025.245081087,-797.54391,-0.16649,-0.06982
8740,8889,c1cccc(c12)cc3c(c2)C=C(F)NN3,VUIXCBGKDAGXGN-UHFFFAOYSA-N,-4.087,234.09613,-12.61826,432.27227,5.39156,-1067.8161,-0.19017,-0.09944,-1067.82982,-0.18416,-0.09599,1400.063159773,-1023.02663,-0.16105,-0.06252
8741,8890,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,VUPFUGCCZXERNS-UHFFFAOYSA-N,-3.12,227.88238,-14.50272,422.91222,5.31474,-968.67647,-0.19613,-0.09558,-968.69261,-0.1949,-0.09313,1268.950360752,-968.6973,-0.19566,-0.09073
8742,8891,c1cc(F)cc(c12)c(F)c3c(c2)C(F)=C(F)NN3,VVDSMVNMJRMTMC-UHFFFAOYSA-N,-4.589,229.18286,-27.06,424.54975,5.32818,-737.97558,-0.14936,-0.05024,-738.00613,-0.16175,-0.06131,1152.114420157,-3065.74651,-0.21637,-0.14859
8743,8892,c1ccc(O)c(c12)cc3c(c2O)C(O)=CNN3,VVPKUGNOZKZVIG-UHFFFAOYSA-N,-3.461,400.83511,-53.82275,634.67202,7.05261,-4312.48525,-0.23125,-0.17203,-4312.551,-0.20987,-0.15857,6798.020845119,-968.68714,-0.17052,-0.09096
8744,8893,Oc1c(O)c(O)cc(c12)cc3c(c2O)C(O)=C(O)NN3,VWHMQASNTBKZLT-UHFFFAOYSA-N,-3.071,221.98418,-40.3553,411.71867,5.22288,-872.68479,-0.14044,-0.05502,-872.73104,-0.15643,-0.06845,1290.896444515,-848.57397,-0.14322,-0.0526
8745,8894,c1c(F)cc(F)c(c12)c(F)c3c(c2)C=C(F)NN3,VXFQHMSLCWVMCX-UHFFFAOYSA-N,-4.225,235.18841,-34.71099,430.89263,5.38024,-793.26427,-0.13672,-0.04924,-793.30287,-0.14962,-0.05978,1288.467174915,-1137.25861,-0.19474,-0.12174
8746,8895,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,VXVCREKRWOWMMA-UHFFFAOYSA-N,-0.802,228.17684,-43.16289,423.41206,5.31884,-947.84596,-0.15274,-0.06041,-947.89692,-0.165,-0.0712,1410.985402148,-1067.84748,-0.19778,-0.09524
8747,8896,Fc1ccc(F)c(c12)c(F)c3c(c2)C(F)=CNN3,VYLRNPSVHZNSTL-UHFFFAOYSA-N,-4.272,310.63488,-66.67695,595.93139,6.73467,-1514.00682,-0.17927,-0.11181,-1514.0773,-0.17653,-0.11911,2850.230766696,-797.53887,-0.16205,-0.06895
8748,8897,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)C=CNN3,VZGYPKZJRJSHNM-UHFFFAOYSA-N,-3.997,323.33518,-43.96482,564.25949,6.47475,-2442.30298,-0.19937,-0.1363,-2442.35379,-0.18193,-0.12539,3131.403793712,-3065.76491,-0.21278,-0.13407
8749,8898,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)C=CNN3,WAHSOIKVBHSEFD-UHFFFAOYSA-N,-2.867,225.48442,-15.41295,416.35741,5.26095,-968.67445,-0.171,-0.08905,-968.69198,-0.16972,-0.08996,1284.482736966,-869.53572,-0.1839,-0.09136
8750,8899,c1c(F)c(F)c(F)c(c12)cc3c(c2F)C=C(F)NN3,WARJXCAHEQYCKK-UHFFFAOYSA-N,-4.819,282.93896,-26.86172,503.35428,5.97491,-1818.91082,-0.19586,-0.11409,-1818.94069,-0.17988,-0.10564,2173.563133804,-848.57828,-0.13387,-0.05573
8751,8900,Oc1cc(O)cc(c12)cc3c(c2)C(O)=CNN3,WASBCEFTEWFDRS-UHFFFAOYSA-N,-3.617,272.98015,-39.98469,490.7942,5.87184,-1137.2588,-0.17106,-0.11898,-1137.29706,-0.17317,-0.12313,1831.760452746,-872.69187,-0.13655,-0.06211
8752,8901,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,WBHHKAUDIJCBDZ-UHFFFAOYSA-N,-0.887,225.2002,-33.01886,416.10709,5.25889,-947.85039,-0.15961,-0.06569,-947.88968,-0.16663,-0.07208,1431.174288663,-722.38747,-0.16226,-0.06577
8753,8902,c1c(F)c(F)cc(c12)cc3c(c2)C(F)=CNN3,WBKVNXOTWZBQSR-UHFFFAOYSA-N,-4.043,431.02961,-56.38989,660.56559,7.26511,-4935.88309,-0.24764,-0.19118,-4935.95268,-0.22743,-0.17701,8363.650218297,-1067.83111,-0.18984,-0.099
8754,8903,c1cc(N)cc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,WCHOVJHEYTXGRR-UHFFFAOYSA-N,-3.658,232.62551,-27.89005,424.69907,5.32941,-793.25803,-0.13184,-0.05466,-793.2898,-0.14323,-0.06462,1303.541766511,-968.68992,-0.19574,-0.09538
8755,8904,Oc1ccc(O)c(c12)c(O)c3c(c2)C(O)=CNN3,WCKKIWQQGZILCQ-UHFFFAOYSA-N,-3.111,229.59924,-33.00004,424.64745,5.32898,-737.96353,-0.14873,-0.06149,-738.00072,-0.16108,-0.07182,1144.978261498,-737.9904,-0.14952,-0.0504
8756,8905,Oc1ccc(O)c(c12)cc3c(c2)C=CNN3,WCSQNMQZIVWGCC-UHFFFAOYSA-N,-3.508,245.34453,-36.09231,447.67687,5.51798,-848.55945,-0.13352,-0.04756,-848.60065,-0.14759,-0.05994,1413.08613372,-4312.52909,-0.22999,-0.17065
8757,8906,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)C(F)=CNN3,WDICCSHTFLBFDI-UHFFFAOYSA-N,-4.617,239.88401,-13.57296,441.13127,5.46426,-1166.97088,-0.20025,-0.09698,-1166.9856,-0.192,-0.09263,1542.641854628,-872.69958,-0.14048,-0.05538
8758,8907,c1cc(F)cc(c12)cc3c(c2F)C(F)=C(F)NN3,WDIIPVYMVJLXAN-UHFFFAOYSA-N,-4.617,349.85417,-52.83321,601.77273,6.78261,-3065.70314,-0.2174,-0.15415,-3065.7649,-0.19567,-0.13826,4208.239051364,-793.27886,-0.13666,-0.0492
8759,8908,c1ccc(N)c(c12)c(N)c3c(c2)C=C(N)NN3,WDKVXBMKTRDTEQ-UHFFFAOYSA-N,-3.363,223.96945,-42.493,418.20323,5.2761,-872.68979,-0.16277,-0.0663,-872.73949,-0.17408,-0.075,1265.432098345,-947.86241,-0.15265,-0.06031
8760,8909,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,WDLKKBTZZWQACE-UHFFFAOYSA-N,-0.55,222.14102,-40.44543,412.13575,5.2263,-872.68022,-0.13697,-0.05937,-872.7255,-0.15245,-0.07211,1286.644067632,-1514.02986,-0.17891,-0.11183
8761,8910,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)C=CNN3,WEPDXCZGBIPHFD-UHFFFAOYSA-N,-2.949,306.49326,-31.91974,527.27042,6.17119,-2442.29876,-0.20888,-0.14016,-2442.33638,-0.19622,-0.13243,3249.174301081,-2442.32806,-0.19882,-0.13579
8762,8911,Nc1cc(N)cc(c12)c(N)c3c(c2N)C=CNN3,WERLTECVRULCNH-UHFFFAOYSA-N,-3.58,215.59728,-30.63647,401.45194,5.13862,-797.52158,-0.14839,-0.069,-797.5589,-0.15808,-0.07929,1174.452286304,-968.6872,-0.17067,-0.08884
8763,8912,Oc1c(O)cc(O)c(c12)cc3c(c2O)C=C(O)NN3,WETQOKXWGVKTPD-UHFFFAOYSA-N,-2.919,429.85782,-51.44225,711.573,7.68372,-4312.49347,-0.23271,-0.17644,-4312.55198,-0.21067,-0.16298,6569.770321634,-1818.93169,-0.19536,-0.13234
8764,8913,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=CNN3,WFDOEXPZRBPCDL-UHFFFAOYSA-N,-2.553,252.51438,-41.06079,457.43889,5.5981,-903.85947,-0.12621,-0.04734,-903.90551,-0.1422,-0.05876,1562.281921977,-1137.27697,-0.17045,-0.1188
8765,8914,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C=CNN3,WFGZMFHHWJIXQK-UHFFFAOYSA-N,-1.088,252.78952,-36.07857,462.07617,5.63615,-948.85785,-0.16699,-0.1139,-948.89333,-0.17109,-0.12115,1425.05109195,-947.86646,-0.1592,-0.06533
8766,8915,c1cc(F)cc(c12)c(F)c3c(c2F)C(F)=CNN3,WHPHIWJOYNFONC-UHFFFAOYSA-N,-4.401,219.51891,-16.20289,407.55159,5.18868,-869.52543,-0.16648,-0.08282,-869.54351,-0.16674,-0.08513,1160.564535783,-4935.93214,-0.2458,-0.18961
8767,8916,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)C=CNN3,WILSCWHOROXPAS-UHFFFAOYSA-N,-1.626,215.57663,-12.95219,404.10433,5.16039,-770.38063,-0.17931,-0.08418,-770.39531,-0.1795,-0.08699,1021.048537155,-793.27217,-0.13182,-0.05461
8768,8917,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,WIMBUFPAXBMDQP-UHFFFAOYSA-N,-2.733,299.17775,-56.04314,534.03727,6.22672,-1325.64205,-0.18058,-0.12652,-1325.69705,-0.18003,-0.12854,2229.503964172,-737.97755,-0.14861,-0.06164
8769,8918,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)C=CNN3,WIXIWKISEYNOKL-UHFFFAOYSA-N,-2.935,313.35777,-61.66598,557.90209,6.42258,-1514.01854,-0.18109,-0.13349,-1514.08053,-0.17967,-0.13312,2818.095371072,-848.57685,-0.13356,-0.04778
8770,8919,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,WJBSKRIEDDMSGW-UHFFFAOYSA-N,-0.81,349.5698,-45.33493,584.03949,6.63708,-3065.70087,-0.20454,-0.14597,-3065.75354,-0.18608,-0.13697,4195.520018706,-1166.98627,-0.19982,-0.09655
8771,8920,Nc1ccc(N)c(c12)c(N)c3c(c2N)C=CNN3,WJJOCOOZZHMZKJ-UHFFFAOYSA-N,-3.629,357.28781,-49.1904,620.84228,6.93911,-3065.70895,-0.21036,-0.14325,-3065.76595,-0.19279,-0.12903,4187.778045297,-3065.73422,-0.2164,-0.15331
8772,8921,c1cc(N)cc(c12)c(N)c3c(c2)C(N)=CNN3,WKPLIWYVMVWMFH-UHFFFAOYSA-N,-3.375,231.55573,-33.35143,430.72639,5.37887,-737.97393,-0.14935,-0.05616,-738.01073,-0.16198,-0.0684,1128.761506832,-872.70428,-0.16261,-0.0661
8773,8922,Nc1c(N)ccc(c12)cc3c(c2N)C(N)=C(N)NN3,WKUMEDTVNYAPLI-UHFFFAOYSA-N,-3.632,235.59245,-33.32556,431.93608,5.3888,-793.26059,-0.14157,-0.04995,-793.29753,-0.15266,-0.06031,1282.540201354,-872.69516,-0.13688,-0.05947
8774,8923,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)C=C(F)NN3,WLMNOZWAPVQJPZ-UHFFFAOYSA-N,-4.652,225.10923,-43.11847,415.10104,5.25064,-947.83647,-0.14103,-0.05885,-947.88582,-0.15617,-0.07138,1436.32051362,-2442.32504,-0.20807,-0.13937
8775,8924,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,WLVFBIFPVMTVGW-UHFFFAOYSA-N,-0.76,222.19194,-37.42452,414.14421,5.24279,-872.69227,-0.15739,-0.0673,-872.73594,-0.1694,-0.07298,1282.132621689,-797.53531,-0.1481,-0.06905
8776,8925,c1c(O)cc(O)c(c12)cc3c(c2O)C=C(O)NN3,WMCVUTVAXMLYRY-UHFFFAOYSA-N,-3.146,243.77327,-13.39107,444.87573,5.49499,-1266.11784,-0.20244,-0.1004,-1266.13245,-0.19441,-0.09534,1704.936698123,-4312.5396,-0.2309,-0.17517
8777,8926,c1cc(O)c(O)c(c12)c(O)c3c(c2)C(O)=CNN3,WMKDDHSFQMWNCI-UHFFFAOYSA-N,-3.102,311.88975,-70.61193,579.25111,6.59778,-1513.99671,-0.19338,-0.13499,-1514.07062,-0.18995,-0.13486,2825.763233868,-903.87774,-0.12611,-0.04735
8778,8927,c1cccc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,WMTNJHIGCQYSCJ-UHFFFAOYSA-N,-0.947,223.95848,-42.45019,417.4662,5.27005,-872.688,-0.16265,-0.06494,-872.73537,-0.174,-0.07419,1268.73690255,-948.87452,-0.16659,-0.11391
8779,8928,c1cccc(c12)c(O)c3c(c2O)C(O)=CNN3,WMTRUTZRCWNKEY-UHFFFAOYSA-N,-3.267,410.80582,-53.7931,642.24927,7.11479,-4312.50636,-0.23716,-0.1774,-4312.57147,-0.21615,-0.15899,6803.470742722,-869.53826,-0.16625,-0.0828
8780,8929,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,WMXBREHODBLQNS-UHFFFAOYSA-N,-0.479,240.80422,-33.9919,437.53319,5.43473,-848.54498,-0.13108,-0.05104,-848.58392,-0.14614,-0.06373,1439.883675854,-770.39093,-0.17906,-0.08406
8781,8930,Nc1c(N)ccc(c12)c(N)c3c(c2N)C(N)=C(N)NN3,WNNKBCCDWPZKPF-UHFFFAOYSA-N,-3.68,293.69055,-55.51555,529.69203,6.19106,-1325.64067,-0.18379,-0.10677,-1325.70019,-0.18214,-0.11454,2283.070090091,-1325.66441,-0.17982,-0.12617
8782,8931,O=C(O)c1cccc(c12)cc3c(c2)C=C(NN3)C(=O)O,WNNVGCQFMVMUAU-UHFFFAOYSA-N,-3.175,240.78452,-38.16494,444.51155,5.492,-793.27783,-0.14398,-0.0474,-793.3201,-0.1583,-0.06063,1255.147632274,-1514.042,-0.18019,-0.13297
8783,8932,Fc1ccc(F)c(c12)c(F)c3c(c2)C=CNN3,WNPWPIMUKVOXDF-UHFFFAOYSA-N,-4.038,345.95358,-37.65999,581.19566,6.61374,-3065.70868,-0.2175,-0.14994,-3065.75217,-0.20358,-0.13825,4267.315676498,-3065.73285,-0.20403,-0.14489
8784,8933,c1c(F)ccc(c12)cc3c(c2F)C=CNN3,WNTRDQZPLAUYSQ-UHFFFAOYSA-N,-4.156,256.10735,-37.63421,469.49852,5.69707,-948.86287,-0.17161,-0.11307,-948.9006,-0.1726,-0.11609,1391.412601629,-3065.74065,-0.20946,-0.14246
8785,8934,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,WNZYVLSJRRGPIE-UHFFFAOYSA-N,-2.093,309.65185,-69.3204,608.3328,6.83645,-1513.99463,-0.18094,-0.12154,-1514.06702,-0.17945,-0.12855,2848.011356415,-737.98883,-0.14946,-0.05632
8786,8935,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=C(NN3)C(=O)O,WOWIYRFLORBHSG-UHFFFAOYSA-N,-2.023,226.32486,-27.51092,417.94587,5.27398,-737.96065,-0.14343,-0.05607,-737.99322,-0.15436,-0.06657,1159.753570414,-793.27608,-0.14142,-0.04985
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8788,8937,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,WPAPQEHVZIHQKY-UHFFFAOYSA-N,-0.943,225.714,-41.3623,417.56748,5.27088,-947.84486,-0.15303,-0.06597,-947.89345,-0.16442,-0.07158,1432.694099157,-872.70668,-0.15735,-0.06711
8789,8938,Nc1c(N)ccc(c12)cc3c(c2)C=C(N)NN3,WPGIGZUUOVXZPB-UHFFFAOYSA-N,-3.287,216.56996,-27.80223,404.15047,5.16077,-797.53727,-0.15905,-0.0689,-797.57009,-0.17059,-0.07514,1166.87685949,-1266.13365,-0.20199,-0.09989
8790,8939,Nc1cc(N)c(N)c(c12)cc3c(c2N)C=CNN3,WPMIWJAJHWFOLR-UHFFFAOYSA-N,-3.547,310.31537,-66.92217,590.49051,6.69002,-1514.01226,-0.18244,-0.11659,-1514.08273,-0.17922,-0.1156,2836.410131353,-1514.0218,-0.19287,-0.13455
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8792,8941,Oc1ccc(O)c(c12)cc3c(c2O)C=C(O)NN3,WQMAAHNZOFSOLX-UHFFFAOYSA-N,-3.13,217.09082,-30.06241,405.19246,5.16932,-797.53284,-0.15595,-0.06234,-797.56958,-0.16768,-0.0732,1163.932844566,-4312.54731,-0.23584,-0.17622
8793,8942,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,WRIVXPWYQKFQBA-UHFFFAOYSA-N,-4.736,402.65014,-56.28944,663.31751,7.2877,-3689.11483,-0.22342,-0.16383,-3689.17862,-0.20334,-0.14728,5204.865763179,-848.56088,-0.13119,-0.0514
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8795,8944,Oc1c(O)ccc(c12)c(O)c3c(c2)C=C(O)NN3,WRMDOAVXRWRFHV-UHFFFAOYSA-N,-3.213,216.90495,-14.13525,407.3408,5.18695,-770.37546,-0.18221,-0.08875,-770.39107,-0.18239,-0.09001,1009.323216304,-793.29422,-0.14408,-0.04771
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8797,8946,Nc1ccc(N)c(c12)c(N)c3c(c2N)C(N)=CNN3,WUMNKKQEUURGIG-UHFFFAOYSA-N,-3.931,223.3809,-14.17512,417.51363,5.27044,-869.5346,-0.18893,-0.08559,-869.55025,-0.18695,-0.08559,1132.362400512,-948.87938,-0.17115,-0.11295
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8799,8948,c1c(N)c(N)cc(c12)c(N)c3c(c2)C=C(N)NN3,WVGOOFNQEICGIC-UHFFFAOYSA-N,-3.689,228.48777,-40.84664,422.9127,5.31475,-947.84235,-0.16298,-0.06473,-947.88976,-0.17403,-0.07553,1412.228523846,-737.97397,-0.14341,-0.05599
8800,8949,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,WWIQBIKWOJDDLH-UHFFFAOYSA-N,-0.892,228.35498,-45.81085,423.03044,5.31571,-947.83886,-0.15794,-0.06081,-947.89013,-0.17012,-0.07305,1421.734619114,-1514.04755,-0.20045,-0.14259
8801,8950,O=C(O)c(c1)ccc(c12)cc3c(c2)C=C(NN3)C(=O)O,WWWNBYRFXYIOJF-UHFFFAOYSA-N,-3.118,228.72402,-13.47908,424.69669,5.32939,-968.67073,-0.18717,-0.09513,-968.68553,-0.18334,-0.09313,1259.978847025,-947.8613,-0.15283,-0.06581
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8812,8961,c1c(F)ccc(c12)cc3c(c2)C(F)=CNN3,XALVJUKRAIGGIS-UHFFFAOYSA-N,-3.866,233.17163,-13.52437,430.56422,5.37754,-1067.83651,-0.19908,-0.0959,-1067.85139,-0.1942,-0.0934,1409.56969721,-947.85897,-0.16267,-0.06452
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8814,8963,c1cc(F)cc(c12)c(F)c3c(c2)C=C(F)NN3,XBDIRYQQYJVDFJ-UHFFFAOYSA-N,-4.173,220.78468,-13.50825,411.27138,5.21921,-869.52986,-0.17961,-0.0841,-869.54507,-0.17847,-0.08601,1148.473208007,-968.68408,-0.18691,-0.09482
8815,8964,c1cccc(c12)c(O)c3c(c2)C(O)=C(O)NN3,XBZISERUWCHNDE-UHFFFAOYSA-N,-3.56,375.03788,-46.4741,606.03408,6.81758,-3689.09481,-0.21536,-0.1643,-3689.14834,-0.19656,-0.15365,5541.014195723,-770.39035,-0.17743,-0.082
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8817,8966,Oc1ccc(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,XCHXHMBUXUQRAA-UHFFFAOYSA-N,-3.115,220.1533,-33.94377,413.03479,5.23368,-797.53784,-0.16597,-0.06655,-797.57581,-0.17669,-0.07624,1130.800420609,-1325.62743,-0.19954,-0.13908
8818,8967,Fc1c(F)c(F)cc(c12)cc3c(c2)C(F)=CNN3,XCJDEBLSLGTHOI-UHFFFAOYSA-N,-4.438,230.76605,-45.01358,425.70128,5.33763,-1023.00396,-0.15043,-0.06635,-1023.0568,-0.16159,-0.072,1567.196214484,-627.37965,-0.16393,-0.06694
8819,8968,Fc1ccc(F)c(c12)cc3c(c2)C=CNN3,XCKHYKWEPOTCIH-UHFFFAOYSA-N,-4.008,239.24629,-12.87075,439.92952,5.4544,-1166.97331,-0.2001,-0.09826,-1166.9873,-0.19379,-0.09413,1542.961220916,-793.27771,-0.14972,-0.0606
8820,8969,c1cccc(c12)cc3c(c2)C(C(=O)O)=CNN3,XDQRSYLAJCDCNA-UHFFFAOYSA-N,-3.42,291.79386,-52.17021,513.69932,6.05981,-1325.63298,-0.19889,-0.1295,-1325.6883,-0.18982,-0.12851,2269.963462479,-1702.43397,-0.20586,-0.14916
8821,8970,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,XEGKFVABCHSQCJ-UHFFFAOYSA-N,-2.116,236.97813,-31.89404,435.32229,5.41659,-793.26724,-0.14457,-0.05148,-793.30401,-0.15413,-0.06279,1284.203129799,-722.39026,-0.16476,-0.06815
8822,8971,c1c(N)ccc(c12)cc3c(c2)C=CNN3,XEJXRFAJUJOVIO-UHFFFAOYSA-N,-3.239,228.16581,-34.56774,421.63402,5.30425,-737.95918,-0.13371,-0.05227,-737.99874,-0.14797,-0.06655,1146.358778538,-4312.56206,-0.23574,-0.1707
8823,8972,Nc1c(N)ccc(c12)c(N)c3c(c2)C(N)=CNN3,XEZHHYHZCOFKRG-UHFFFAOYSA-N,-3.462,218.32026,-14.9246,404.99227,5.16768,-869.52537,-0.16742,-0.08216,-869.54253,-0.16805,-0.08544,1169.733898753,-2442.33769,-0.19567,-0.12667
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8825,8974,Oc1c(O)ccc(c12)cc3c(c2)C=CNN3,XHCCXNHWNRRVEO-UHFFFAOYSA-N,-3.472,228.22852,-48.21353,423.89453,5.3228,-947.8426,-0.15788,-0.06417,-947.89605,-0.16894,-0.07244,1402.411659985,-1067.85077,-0.19869,-0.09556
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8829,8978,c1c(F)cc(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,XKNHETAKFUFTCP-UHFFFAOYSA-N,-4.681,228.51876,-42.68164,424.93959,5.33138,-947.84587,-0.16151,-0.06521,-947.89439,-0.17063,-0.07572,1409.733591778,-872.70173,-0.1539,-0.06559
8830,8979,c1cccc(c12)c(N)c3c(c2N)C=CNN3,XKNYGZBTBMJEHX-UHFFFAOYSA-N,-3.55,219.10189,-34.60877,411.08875,5.21771,-797.53789,-0.16958,-0.06895,-797.57677,-0.17711,-0.07705,1137.166643211,-797.55179,-0.16595,-0.06658
8831,8980,Fc1cc(F)cc(c12)cc3c(c2F)C=CNN3,XKWNJWFDTGLANH-UHFFFAOYSA-N,-4.115,368.09258,-50.10971,614.18241,6.88446,-3065.70875,-0.21441,-0.15476,-3065.76506,-0.1945,-0.14078,4034.738990371,-1023.01932,-0.15014,-0.06617
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8833,8982,Oc1cc(O)c(O)c(c12)cc3c(c2O)C=CNN3,XMJFTACRMOJDMX-UHFFFAOYSA-N,-2.994,406.15478,-57.66583,657.25419,7.23794,-4312.50504,-0.23034,-0.17065,-4312.57332,-0.21029,-0.15467,6763.412200101,-1325.65778,-0.19792,-0.12883
8834,8983,Oc1c(O)ccc(c12)cc3c(c2)C=C(O)NN3,XOGFAXMTWYDNAA-UHFFFAOYSA-N,-3.535,340.72896,-48.94401,595.78117,6.73344,-2442.30835,-0.21011,-0.13131,-2442.36281,-0.19377,-0.1191,2887.372141495,-793.28271,-0.14443,-0.05186
8835,8984,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)C=C(O)NN3,XOTKRGZAFIKLLQ-UHFFFAOYSA-N,-3.039,226.8153,-13.2593,420.21981,5.29265,-968.67139,-0.18366,-0.0891,-968.68636,-0.18003,-0.08889,1277.682786669,-737.97235,-0.13378,-0.05259
8836,8985,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)C=C(F)NN3,XOTMULMVMFOPEC-UHFFFAOYSA-N,-4.676,239.04759,-14.86258,439.08682,5.44748,-1166.96612,-0.20261,-0.10319,-1166.98273,-0.19773,-0.0978,1546.063260626,-869.53732,-0.16714,-0.08206
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8838,8987,c1ccc(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,XOVWZGXIOLLTDZ-UHFFFAOYSA-N,-3.313,343.19465,-40.74082,562.04317,6.45656,-3065.70013,-0.2181,-0.15456,-3065.74886,-0.20195,-0.14261,4337.615126573,-947.85754,-0.15772,-0.06406
8839,8988,c1cc(N)cc(c12)cc3c(c2N)C(N)=CNN3,XOWMCHOIELSZIT-UHFFFAOYSA-N,-3.363,223.68853,-15.79655,411.76434,5.22325,-968.66817,-0.17085,-0.09128,-968.68621,-0.17063,-0.09245,1302.3302211,-968.69345,-0.19343,-0.09112
8840,8989,Fc1cccc(c12)c(F)c3c(c2F)C=CNN3,XPVJLYVLUZYZQT-UHFFFAOYSA-N,-3.999,333.39406,-50.0869,574.53207,6.55905,-2442.29707,-0.20124,-0.13353,-2442.35399,-0.18793,-0.12422,2978.198293927,-797.55042,-0.17042,-0.06709
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8842,8991,c1c(O)c(O)cc(c12)c(O)c3c(c2O)C=C(O)NN3,XQBHTGRAIGSDPX-UHFFFAOYSA-N,-2.914,233.94697,-13.87351,432.65182,5.39467,-1067.82726,-0.19656,-0.0942,-1067.84256,-0.19195,-0.0912,1397.511134932,-947.86273,-0.16122,-0.06505
8843,8992,Fc1c(F)ccc(c12)cc3c(c2F)C=C(F)NN3,XRCJBUIBYRPHPZ-UHFFFAOYSA-N,-4.361,230.26286,-31.15229,426.15534,5.34136,-737.97153,-0.15129,-0.0547,-738.00607,-0.16398,-0.06584,1140.47550625,-797.55096,-0.16937,-0.06897
8844,8993,c1c(O)cc(O)c(c12)cc3c(c2)C=C(O)NN3,XRFQXAKFOUERKC-UHFFFAOYSA-N,-3.43,260.23704,-47.5772,468.52819,5.6891,-959.15864,-0.12348,-0.04136,-959.20946,-0.13913,-0.05147,1701.918891153,-3065.74152,-0.21338,-0.15383
8845,8994,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,XRIURIXBXQWSRC-UHFFFAOYSA-N,-0.793,234.18286,-31.93077,428.88426,5.36375,-793.26299,-0.13791,-0.05717,-793.29854,-0.14976,-0.06691,1293.028148076,-2442.33699,-0.20676,-0.133
8846,8995,c1c(O)cc(O)c(c12)cc3c(c2O)C(O)=C(O)NN3,XROBJKLFBKBMFE-UHFFFAOYSA-N,-3.124,218.51128,-15.01907,405.00723,5.1678,-869.51839,-0.16719,-0.08642,-869.53556,-0.16906,-0.08976,1169.893727025,-4312.54844,-0.22896,-0.16951
8847,8996,c1c(O)ccc(c12)cc3c(c2O)C=C(O)NN3,XRROKCWGIBSAMA-UHFFFAOYSA-N,-3.608,219.77928,-13.18428,408.55437,5.19691,-869.52449,-0.18601,-0.0916,-869.53931,-0.18596,-0.09287,1158.425064561,-2442.33501,-0.2094,-0.13079
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8850,8999,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,XUPNPMUYECPLRZ-UHFFFAOYSA-N,-0.539,228.75984,-43.20511,424.27613,5.32594,-947.8487,-0.1589,-0.05769,-947.89688,-0.1707,-0.06751,1403.525371034,-947.86096,-0.16494,-0.07782
8851,9000,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)C=C(NN3)S(=O)(=O)O,XVPCVUFCUVPTJG-UHFFFAOYSA-N,-1.261,313.09428,-58.15045,567.6026,6.50219,-1514.03691,-0.20899,-0.1459,-1514.0964,-0.1921,-0.13533,2694.784632445,-3065.73049,-0.21729,-0.15373
8852,9001,Fc1c(F)c(F)cc(c12)cc3c(c2F)C=CNN3,XVRRHJIDESIURZ-UHFFFAOYSA-N,-4.345,228.0231,-13.32478,423.15197,5.31671,-968.67523,-0.18857,-0.09747,-968.68983,-0.18454,-0.09567,1266.472035405,-968.68137,-0.17048,-0.09103
8853,9002,Fc1c(F)c(F)cc(c12)cc3c(c2F)C(F)=C(F)NN3,XVTBOUQVCHPFGK-UHFFFAOYSA-N,-5.057,375.25724,-54.56648,617.92968,6.91521,-3689.10579,-0.22546,-0.16327,-3689.17109,-0.20457,-0.1498,5442.778154052,-2442.32314,-0.20032,-0.13288
8854,9003,c1c(O)cc(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,XVWILJDTTADCFT-UHFFFAOYSA-N,-3.006,352.13886,-44.78306,591.72033,6.70011,-3065.7113,-0.22167,-0.15202,-3065.76425,-0.20212,-0.1369,4146.011564004,-2442.32755,-0.19823,-0.13413
8855,9004,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,XVZZSJVVZUBMEM-UHFFFAOYSA-N,-0.862,319.73226,-67.93316,561.28654,6.45035,-1514.01714,-0.18322,-0.12981,-1514.08533,-0.18196,-0.13128,2711.474703861,-1067.84224,-0.19614,-0.0938
8856,9005,c1ccc(F)c(c12)c(F)c3c(c2F)C(F)=CNN3,XWHCHUJWHXOVMJ-UHFFFAOYSA-N,-4.462,252.37766,-37.72443,461.59371,5.63219,-948.86063,-0.16863,-0.1001,-948.89924,-0.16813,-0.10868,1433.319380558,-737.98551,-0.15135,-0.05487
8857,9006,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,XWMLOIPBZDOBCE-UHFFFAOYSA-N,-1.168,289.03997,-55.57292,543.97846,6.30831,-1325.6315,-0.19118,-0.12593,-1325.69022,-0.18594,-0.12362,2319.559583423,-959.17877,-0.12349,-0.04169
8858,9007,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,XWMYQJAKIAVFTK-UHFFFAOYSA-N,-0.833,230.30134,-46.67519,427.61842,5.35337,-947.83743,-0.15686,-0.06571,-947.89037,-0.16968,-0.07802,1397.712921535,-793.27738,-0.13788,-0.05717
8859,9008,Fc1c(F)c(F)cc(c12)cc3c(c2F)C=C(F)NN3,XWRMKUUTIMYIBB-UHFFFAOYSA-N,-4.792,221.37085,-31.6696,412.02775,5.22542,-872.69584,-0.16446,-0.06787,-872.73102,-0.17013,-0.07545,1296.861030548,-869.53009,-0.1669,-0.08635
8860,9009,c1c(N)c(N)cc(c12)c(N)c3c(c2)C=CNN3,XXLMDSFAAKMCNA-UHFFFAOYSA-N,-3.462,396.70833,-44.87672,670.8356,7.3494,-3689.12197,-0.22469,-0.16052,-3689.17151,-0.20294,-0.14423,5186.724742706,-869.53633,-0.18563,-0.09136
8861,9010,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,XZBOVENSSPFXBG-UHFFFAOYSA-N,-3.874,437.13495,-54.6796,707.4091,7.64955,-4935.88729,-0.23771,-0.1828,-4935.95146,-0.21653,-0.16621,8075.277945708,-903.87235,-0.13184,-0.04603
8862,9011,Nc1c(N)ccc(c12)c(N)c3c(c2N)C=CNN3,XZDQMEIGOJURID-UHFFFAOYSA-N,-3.582,214.61801,-14.32905,401.09726,5.13571,-770.36971,-0.16337,-0.08148,-770.38573,-0.16518,-0.08518,1032.210967741,-903.88727,-0.12906,-0.04145
8863,9012,c1cccc(c12)c(F)c3c(c2F)C(F)=CNN3,XZNHBOVGSQRJHZ-UHFFFAOYSA-N,-3.989,224.58134,-27.78096,421.74718,5.30518,-682.67611,-0.15035,-0.05757,-682.70734,-0.16096,-0.07024,1001.630887268,-947.86502,-0.15878,-0.05767
8864,9013,c1ccc(F)c(c12)cc3c(c2F)C(F)=CNN3,XZONFHBOAPMLNR-UHFFFAOYSA-N,-3.859,227.35924,-31.01937,420.58338,5.29563,-737.96555,-0.14707,-0.05535,-738.00129,-0.15826,-0.0661,1149.299287364,-1514.06298,-0.20788,-0.1451
8865,9014,Nc1c(N)c(N)cc(c12)cc3c(c2N)C(N)=C(N)NN3,XZVAVLVXZPNDSP-UHFFFAOYSA-N,-3.533,228.46031,-42.80113,423.32154,5.3181,-947.84211,-0.15765,-0.06101,-947.88886,-0.16839,-0.07164,1413.475431574,-968.68931,-0.1882,-0.09707
8866,9015,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,YASDHRASEPBFTJ-UHFFFAOYSA-N,-3.739,460.20753,-58.17932,696.20653,7.55761,-4935.89103,-0.2326,-0.17975,-4935.95723,-0.21535,-0.16442,8118.663051703,-3689.14423,-0.22423,-0.16219
8867,9016,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)C=C(O)NN3,YAWBOBVDRAYQOL-UHFFFAOYSA-N,-2.788,232.66123,-14.00386,429.14511,5.36589,-1067.82937,-0.19695,-0.09513,-1067.84479,-0.19314,-0.09269,1414.353509006,-3065.74341,-0.22067,-0.15112
8868,9017,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)C(C(=O)O)=C(NN3)C(=O)O,YAWGICDYQZBHHD-UHFFFAOYSA-N,-1.999,391.48022,-54.37855,650.81449,7.18509,-3689.10936,-0.22009,-0.16483,-3689.17051,-0.20076,-0.15074,5254.255661899,-1514.04162,-0.18271,-0.12959
8869,9018,Fc1c(F)cc(F)c(c12)cc3c(c2)C(F)=CNN3,YBFSSBUNEWFMFX-UHFFFAOYSA-N,-4.298,236.30112,-41.92185,433.13294,5.39862,-793.25561,-0.13244,-0.05345,-793.304,-0.14906,-0.06856,1276.397256173,-948.87575,-0.16827,-0.10023
8870,9019,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,YBHGJSCKXSSCOC-UHFFFAOYSA-N,-0.703,429.9685,-50.83226,682.33347,7.44376,-4312.51736,-0.23226,-0.17696,-4312.57434,-0.21273,-0.1596,6613.197802303,-1325.65412,-0.1904,-0.12549
8871,9020,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,YBUYGTLJEJSWFR-UHFFFAOYSA-N,-0.932,225.68107,-39.46602,421.65287,5.30441,-872.68941,-0.16117,-0.06758,-872.73251,-0.16976,-0.07644,1249.721006427,-947.85369,-0.15676,-0.06572
8872,9021,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,YBVJQJXUKWUWKI-UHFFFAOYSA-N,-2.023,209.0456,-20.36563,394.51994,5.08173,-647.22427,-0.16856,-0.0688,-647.24801,-0.17523,-0.07757,908.006918286,-872.71032,-0.16436,-0.06789
8873,9022,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)C=CNN3,YCOZTJYKRPSCCT-UHFFFAOYSA-N,-3.309,270.85255,-45.26452,498.62449,5.9361,-1137.2502,-0.17335,-0.09739,-1137.29787,-0.17013,-0.10424,1880.805625359,-3689.16296,-0.22328,-0.15914
8874,9023,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,YCPQCIKDXRAVAJ-UHFFFAOYSA-N,-2.062,223.09152,-35.5848,415.94304,5.25755,-872.6953,-0.15662,-0.06391,-872.73636,-0.16852,-0.07282,1276.767960429,-4935.93578,-0.23634,-0.18136
8875,9024,Oc1c(O)cc(O)c(c12)cc3c(c2)C(O)=C(O)NN3,YCYCHUPSGWJJOW-UHFFFAOYSA-N,-3.038,243.54866,-38.85347,443.06201,5.48011,-848.55337,-0.12777,-0.04388,-848.59737,-0.14436,-0.05797,1424.796838461,-770.38014,-0.16309,-0.08135
8876,9025,Oc1cccc(c12)cc3c(c2O)C(O)=C(O)NN3,YDCYNKAGGWHLCM-UHFFFAOYSA-N,-3.393,237.7692,-14.21391,435.89962,5.42133,-1166.97698,-0.19999,-0.09892,-1166.99264,-0.19474,-0.09499,1559.955527524,-682.6886,-0.15047,-0.05787
8877,9026,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,YEDHBXMIZANLFY-UHFFFAOYSA-N,-0.572,226.15987,-14.35054,419.09872,5.28345,-968.67371,-0.18766,-0.09386,-968.68984,-0.18568,-0.093,1281.014281108,-737.97895,-0.14706,-0.05542
8878,9027,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,YEGUVQJYEDVSOQ-UHFFFAOYSA-N,-0.711,228.2308,-30.21777,421.67832,5.30462,-737.97025,-0.14916,-0.05904,-738.00407,-0.16119,-0.06954,1150.849913899,-947.85802,-0.15734,-0.06094
8879,9028,c1cccc(c12)c(F)c3c(c2)C(F)=CNN3,YEVKFIYUMULSNG-UHFFFAOYSA-N,-3.979,238.42653,-36.56551,439.18422,5.44828,-793.27039,-0.13641,-0.04213,-793.31236,-0.14926,-0.05593,1265.378510465,-4935.94165,-0.23087,-0.1782
8880,9029,c1cc(N)cc(c12)cc3c(c2)C=C(N)NN3,YEYVUVXWKPWKOB-UHFFFAOYSA-N,-3.071,250.4042,-31.04047,457.21926,5.59629,-948.86582,-0.16593,-0.11191,-948.896,-0.16944,-0.11561,1456.089623743,-1067.8445,-0.19653,-0.09474
8881,9030,c1cc(N)c(N)c(c12)cc3c(c2N)C=CNN3,YFRAIQYYZARILV-UHFFFAOYSA-N,-3.484,249.33236,-35.6648,450.84592,5.54399,-948.85823,-0.18534,-0.09834,-948.89739,-0.18842,-0.10795,1462.085403225,-3689.15006,-0.21909,-0.16348
8882,9031,c1cc(O)c(O)c(c12)c(O)c3c(c2)C(O)=C(O)NN3,YFWYFNIGUYCCHJ-UHFFFAOYSA-N,-3.125,230.04204,-26.52875,428.46278,5.36029,-760.46552,-0.16228,-0.10537,-760.49228,-0.16855,-0.11303,1085.095553807,-793.27089,-0.13244,-0.05365
8883,9032,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,YGHFANLZPISWNX-UHFFFAOYSA-N,-0.651,226.31896,-13.17029,419.13348,5.28373,-968.67215,-0.18817,-0.09492,-968.68691,-0.18567,-0.09391,1278.276300895,-4312.56175,-0.23139,-0.17642
8884,9033,Fc1c(F)ccc(c12)c(F)c3c(c2F)C=C(F)NN3,YGLPAGJNGSPVFA-UHFFFAOYSA-N,-4.677,233.20676,-13.96119,430.12355,5.37392,-1067.82371,-0.19975,-0.09947,-1067.83919,-0.19672,-0.09586,1405.807688822,-872.70346,-0.16096,-0.06767
8885,9034,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,YHEBBBZQMSFTPX-UHFFFAOYSA-N,-0.545,222.26892,-36.06096,412.64676,5.2305,-872.68655,-0.15302,-0.06292,-872.72971,-0.1656,-0.07397,1289.529222348,-647.23383,-0.16854,-0.06896
8886,9035,c1c(N)cc(N)c(c12)cc3c(c2N)C(N)=CNN3,YHMPYXLIHLOBLP-UHFFFAOYSA-N,-3.481,225.30783,-41.44336,420.14014,5.29199,-872.68967,-0.15783,-0.06365,-872.73738,-0.17007,-0.07495,1259.168565194,-1137.26692,-0.17298,-0.0974
8887,9036,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,YHOGESDOXFOMDE-UHFFFAOYSA-N,-0.621,387.42162,-39.40094,636.21918,7.06531,-3689.11852,-0.22765,-0.15608,-3689.16331,-0.20614,-0.1388,5257.713726046,-872.70995,-0.15658,-0.06387
8888,9037,c1c(O)c(O)cc(c12)cc3c(c2)C(O)=C(O)NN3,YHOIFGSAKUBAMI-UHFFFAOYSA-N,-3.333,231.39903,-14.0552,426.05937,5.34057,-1067.81878,-0.1922,-0.10128,-1067.83453,-0.18784,-0.09854,1421.78574528,-848.57001,-0.12779,-0.04402
8889,9038,c1ccc(O)c(c12)cc3c(c2)C=CNN3,YHVDYWKPKBQWDC-UHFFFAOYSA-N,-3.562,221.63955,-14.36982,412.99116,5.23332,-869.52909,-0.19065,-0.0842,-869.54523,-0.18899,-0.08515,1149.816954793,-1166.99228,-0.19958,-0.09846
8890,9039,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)C=CNN3,YJKFVZBXVCNXFY-UHFFFAOYSA-N,-2.988,347.83034,-44.33199,596.11105,6.73615,-3065.71971,-0.21851,-0.14257,-3065.77064,-0.19896,-0.13168,4194.116304707,-968.68693,-0.18734,-0.09348
8891,9040,Oc1c(O)ccc(c12)cc3c(c2O)C=C(O)NN3,YJLNUJVGFSUVEY-UHFFFAOYSA-N,-3.187,332.19213,-81.71661,611.10982,6.85924,-1702.37207,-0.19567,-0.13588,-1702.45813,-0.19164,-0.13557,3357.984710157,-737.98331,-0.14928,-0.05917
8892,9041,Nc1cc(N)cc(c12)c(N)c3c(c2N)C(N)=CNN3,YJRFRGRJGPPQIX-UHFFFAOYSA-N,-3.883,226.71003,-23.29509,421.40873,5.3024,-760.46293,-0.17438,-0.09766,-760.48704,-0.17746,-0.10709,1105.040197332,-793.28637,-0.13641,-0.04261
8893,9042,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)C=C(F)NN3,YJUBPKOMAUYDEI-UHFFFAOYSA-N,-4.791,238.72256,-37.51913,439.59736,5.45167,-793.27659,-0.14307,-0.05009,-793.31828,-0.15753,-0.0629,1266.653572856,-948.88139,-0.16556,-0.1119
8894,9043,Fc1cc(F)cc(c12)cc3c(c2F)C(F)=CNN3,YKMOWBDPIAVFAV-UHFFFAOYSA-N,-4.243,234.03659,-35.1024,429.09241,5.36546,-793.25134,-0.13468,-0.05168,-793.29265,-0.14838,-0.06496,1291.922022495,-948.87372,-0.18504,-0.09842
8895,9044,Nc1c(N)ccc(c12)c(N)c3c(c2)C=CNN3,YKUNMNAHTIYNNG-UHFFFAOYSA-N,-3.489,221.29806,-40.38225,410.60402,5.21373,-872.677,-0.14592,-0.0632,-872.72439,-0.15659,-0.07478,1290.200249659,-760.47764,-0.162,-0.10542
8896,9045,Nc1cc(N)cc(c12)cc3c(c2N)C=C(N)NN3,YLGMHUCKOVWREW-UHFFFAOYSA-N,-3.709,223.83652,-22.70017,414.66261,5.24704,-760.46905,-0.15827,-0.08329,-760.49292,-0.16254,-0.09126,1132.379718818,-968.686,-0.18783,-0.09457
8897,9046,c1cccc(c12)c(C(=O)O)c3c(c2)C=C(NN3)C(=O)O,YLIZUFBBNNZGLV-UHFFFAOYSA-N,-3.265,224.50076,-46.65169,414.52019,5.24587,-947.83246,-0.13325,-0.06301,-947.88557,-0.14962,-0.07099,1432.448303249,-1067.83877,-0.19922,-0.09915
8898,9047,O=C(O)c1cccc(c12)cc3c(c2)C(C(=O)O)=CNN3,YLLMYRXMUOAXED-UHFFFAOYSA-N,-3.13,293.11366,-39.80761,523.76967,6.14246,-1818.90228,-0.2065,-0.10988,-1818.94825,-0.19447,-0.10358,2086.688124079,-872.70092,-0.15295,-0.06282
8899,9048,c1cccc(c12)cc3c(c2)C=C(NN3)C(=O)O,YLPMWLLZBQQFOX-UHFFFAOYSA-N,-3.512,332.48863,-68.31019,593.49742,6.7147,-1702.39608,-0.20553,-0.14771,-1702.46746,-0.19679,-0.14179,3330.644872589,-872.70405,-0.15784,-0.06372
8900,9049,c1cc(F)c(F)c(c12)cc3c(c2F)C(F)=CNN3,YLYDKNIOMUKXDH-UHFFFAOYSA-N,-4.228,373.29051,-45.14897,631.54688,7.02696,-3689.10797,-0.22715,-0.16639,-3689.16014,-0.20986,-0.15079,5477.498822388,-3689.15893,-0.22592,-0.15467
8901,9050,c1cc(F)c(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,YMAGYAKYWAPRCM-UHFFFAOYSA-N,-4.898,237.41928,-35.00228,435.2382,5.4159,-793.265,-0.14813,-0.05777,-793.30401,-0.16072,-0.06964,1277.493197367,-1067.83378,-0.19178,-0.10079
8902,9051,Oc1c(O)cc(O)c(c12)cc3c(c2O)C=CNN3,YNOXGIWADVQGIO-UHFFFAOYSA-N,-2.938,231.38365,-33.05823,428.90959,5.36396,-737.9626,-0.14684,-0.06098,-738.00056,-0.15986,-0.07211,1126.445226926,-869.54139,-0.19049,-0.08414
8903,9052,Oc1c(O)cc(O)c(c12)cc3c(c2)C=C(O)NN3,YOCIMOGWIAKVDY-UHFFFAOYSA-N,-3.114,211.70729,-27.27866,396.20002,5.09552,-722.37839,-0.1443,-0.06428,-722.40929,-0.15727,-0.07434,1042.365858167,-3065.75208,-0.21738,-0.14182
8904,9053,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,YOLADXJSMSKFHI-UHFFFAOYSA-N,-0.531,331.16444,-77.89347,615.78403,6.8976,-1702.39337,-0.19905,-0.13455,-1702.4748,-0.19189,-0.13044,3347.20253195,-1702.40184,-0.19507,-0.13538
8905,9054,Fc1c(F)cc(F)c(c12)cc3c(c2F)C(F)=CNN3,YPDFGKJJWLCNAE-UHFFFAOYSA-N,-4.623,245.16627,-42.52797,447.0768,5.51306,-848.55629,-0.13371,-0.04825,-848.60416,-0.14815,-0.06328,1405.534111451,-760.47439,-0.17409,-0.09772
8906,9055,c1ccc(F)c(c12)c(F)c3c(c2)C=C(F)NN3,YPGOAFVEHXYPSZ-UHFFFAOYSA-N,-4.064,224.63873,-38.02163,418.29354,5.27684,-872.68311,-0.16246,-0.06713,-872.72678,-0.1734,-0.07829,1265.988536167,-793.29245,-0.14318,-0.0503
8907,9056,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=CNN3,YPXFKCPCROEBEF-UHFFFAOYSA-N,-0.77,236.71091,-50.57964,434.5519,5.41027,-1098.15619,-0.14869,-0.05754,-1098.21222,-0.1633,-0.06866,1707.866088857,-793.26628,-0.13467,-0.05182
8908,9057,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=CNN3,YQGYYELCTILGHV-UHFFFAOYSA-N,-1.871,216.44346,-36.17983,403.42968,5.15485,-797.52419,-0.146,-0.06553,-797.56621,-0.15711,-0.07313,1156.517760775,-872.69227,-0.14555,-0.06312
8909,9058,O=C(O)c1cccc(c12)cc3c(c2)C=CNN3,YQMNHBVOXNLHBJ-UHFFFAOYSA-N,-3.831,292.92739,-54.70485,519.61063,6.10833,-1325.6345,-0.2078,-0.14362,-1325.6927,-0.19124,-0.13333,2208.060289794,-760.47973,-0.15792,-0.08331
8910,9059,Nc1c(N)ccc(c12)c(N)c3c(c2)C=C(N)NN3,YQQHEHBJGFWXFY-UHFFFAOYSA-N,-3.735,252.12173,-40.48419,456.7329,5.5923,-903.86303,-0.12096,-0.03675,-903.90881,-0.13571,-0.0479,1558.444242109,-947.84871,-0.13325,-0.06271
8911,9060,Nc1ccc(N)c(c12)cc3c(c2N)C(N)=CNN3,YSFZTVZOSQQMTH-UHFFFAOYSA-N,-3.611,286.85314,-53.8306,530.33833,6.19637,-1325.6215,-0.17438,-0.11477,-1325.67858,-0.17536,-0.11998,2389.474470166,-1818.92207,-0.20593,-0.1097
8912,9061,c1cc(O)cc(c12)c(O)c3c(c2O)C(O)=CNN3,YSLKQXNXTQWESS-UHFFFAOYSA-N,-3.2,230.32283,-47.06339,423.26274,5.31762,-1022.9931,-0.13868,-0.05947,-1023.04733,-0.15497,-0.07209,1571.303553795,-1702.4258,-0.20427,-0.14684
8913,9062,c1cccc(c12)c(C(=O)O)c3c(c2)C=CNN3,YUJJITZDXVXXIB-UHFFFAOYSA-N,-3.699,244.31098,-34.45245,444.51851,5.49206,-848.56299,-0.14346,-0.05407,-848.60019,-0.15456,-0.06331,1419.895600038,-3689.14447,-0.22621,-0.16529
8914,9063,Oc1cc(O)cc(c12)c(O)c3c(c2O)C(O)=CNN3,YUMSJTIOWGOVKA-UHFFFAOYSA-N,-3.007,332.45147,-66.84257,603.88388,6.79994,-1702.41495,-0.20623,-0.14358,-1702.48207,-0.19728,-0.13608,3309.527807432,-793.28026,-0.14814,-0.05787
8915,9064,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)C(S(=O)(=O)O)=CNN3,YUZNQHDDYNGEBR-UHFFFAOYSA-N,-1.673,212.24129,-28.21855,397.55282,5.10662,-722.37409,-0.14755,-0.06454,-722.4078,-0.1585,-0.07487,1035.544111266,-737.9769,-0.14681,-0.06106
8916,9065,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,YWQIJBIFHDWTAI-UHFFFAOYSA-N,-1.865,214.43436,-28.77485,398.98472,5.11837,-797.52834,-0.15659,-0.07168,-797.56496,-0.16236,-0.07688,1174.563509007,-722.39079,-0.14431,-0.06474
8917,9066,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,YXKSMRJYTHQRIA-UHFFFAOYSA-N,-0.824,420.30489,-45.18298,691.3202,7.51751,-4312.52632,-0.2361,-0.17029,-4312.57616,-0.21368,-0.15451,6537.419550285,-1702.42204,-0.19823,-0.13396
8918,9067,c1c(N)cc(N)c(c12)c(N)c3c(c2)C(N)=CNN3,YZXPNEXANQEZCD-UHFFFAOYSA-N,-3.47,244.63468,-38.90513,446.20034,5.50586,-848.55956,-0.13521,-0.05466,-848.60349,-0.14824,-0.06637,1418.382355904,-848.57358,-0.13338,-0.04857
8919,9068,c1c(N)c(N)cc(c12)cc3c(c2)C(N)=CNN3,ZAMMAIICLILRMZ-UHFFFAOYSA-N,-3.384,245.37597,-38.95711,448.95785,5.52849,-848.56349,-0.13768,-0.04816,-848.60786,-0.15068,-0.06058,1417.162803869,-872.69772,-0.16227,-0.06705
8920,9069,c1ccc(O)c(c12)c(O)c3c(c2)C=CNN3,ZASZEGITIABNFW-UHFFFAOYSA-N,-3.348,278.01815,-27.83291,492.30286,5.88422,-1818.90041,-0.18418,-0.11861,-1818.93149,-0.17245,-0.11532,2217.78180596,-1098.17352,-0.14847,-0.05761
8921,9070,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=CNN3,ZBNCVVJYBCURNG-UHFFFAOYSA-N,-1.893,230.09922,-30.71009,426.48189,5.34404,-737.96695,-0.15411,-0.05745,-738.0013,-0.16458,-0.068,1135.901521859,-797.53712,-0.14607,-0.06523
8922,9071,c1cc(N)c(N)c(c12)cc3c(c2N)C(N)=C(N)NN3,ZBNIEZOOWYHTEC-UHFFFAOYSA-N,-3.586,223.77926,-14.56873,418.42868,5.27795,-869.5269,-0.19479,-0.09297,-869.5429,-0.19341,-0.09157,1126.102024976,-1325.66082,-0.20656,-0.14286
8923,9072,Oc1c(O)c(O)cc(c12)cc3c(c2)C(O)=CNN3,ZBOBBLHGEKIYBA-UHFFFAOYSA-N,-3.104,315.03374,-37.36913,541.68295,6.28947,-2442.30872,-0.19552,-0.131,-2442.35071,-0.18216,-0.1238,3174.223382032,-903.88102,-0.12095,-0.03689
8924,9073,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)C(O)=C(O)NN3,ZBPQSTOYXINYHZ-UHFFFAOYSA-N,-3.06,355.21522,-44.63288,600.50663,6.77222,-3065.70073,-0.21497,-0.15563,-3065.75224,-0.19555,-0.14261,4147.30877202,-1325.64354,-0.17375,-0.11451
8925,9074,c1cc(O)cc(c12)c(O)c3c(c2O)C=CNN3,ZCGRPKSNSMHCPY-UHFFFAOYSA-N,-3.543,212.44281,-19.91625,399.71103,5.12434,-627.36163,-0.15685,-0.07392,-627.38447,-0.16363,-0.0816,907.172375509,-1023.00936,-0.13839,-0.05952
8926,9075,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)C(C(=O)O)=C(NN3)C(=O)O,ZCHDROJWQGUVAD-UHFFFAOYSA-N,-1.841,320.48339,-41.79848,579.81835,6.60244,-2442.30932,-0.22486,-0.1353,-2442.35753,-0.20741,-0.12235,3079.373553263,-848.5792,-0.14319,-0.05395
8927,9076,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)C=C(N)NN3,ZCNNCYXMWUSMSB-UHFFFAOYSA-N,-3.79,237.57583,-34.44,436.9603,5.43003,-793.27255,-0.13765,-0.04687,-793.3111,-0.15213,-0.05885,1278.391028704,-1702.44421,-0.20504,-0.14268
8928,9077,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,ZDIKOBNNLQPIMC-UHFFFAOYSA-N,-2.409,386.44481,-46.38196,612.15445,6.86781,-3689.11129,-0.22289,-0.16542,-3689.16785,-0.20328,-0.14836,5498.348498704,-722.38647,-0.14746,-0.06465
8929,9078,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)C(O)=CNN3,ZDNPSUDYZVIUBE-UHFFFAOYSA-N,-3.144,221.04599,-35.50856,409.78075,5.20698,-872.68258,-0.14273,-0.06459,-872.72549,-0.15691,-0.07505,1297.305861562,-797.54225,-0.15622,-0.07152
8930,9079,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)C=CNN3,ZDWKMYHROKGLSD-UHFFFAOYSA-N,-4.001,276.58085,-47.28868,498.85351,5.93798,-1137.24898,-0.17668,-0.12118,-1137.29669,-0.17734,-0.12524,1811.785839996,-4312.57344,-0.23432,-0.16877
8931,9080,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)C(C(=O)O)=C(NN3)C(=O)O,ZEVCXDGREJVQAK-UHFFFAOYSA-N,-1.875,265.72122,-42.64384,503.17777,5.97346,-1137.24156,-0.17305,-0.10886,-1137.28674,-0.17386,-0.11222,1928.848784783,-848.57625,-0.13516,-0.05466
8932,9081,Oc1cccc(c12)c(O)c3c(c2)C=CNN3,ZFRRBFYZHLASIU-UHFFFAOYSA-N,-3.419,252.86021,-47.07037,457.84865,5.60146,-903.84717,-0.13079,-0.04693,-903.89896,-0.14527,-0.06037,1552.513170496,-848.58041,-0.13767,-0.04841
8933,9082,Oc1cccc(c12)c(O)c3c(c2O)C=CNN3,ZGKOYPUXNBPGHK-UHFFFAOYSA-N,-3.308,353.16342,-45.53003,600.9744,6.77606,-3065.71171,-0.22129,-0.1528,-3065.76471,-0.20136,-0.13759,4094.784079398,-1818.9212,-0.18373,-0.11815
8934,9083,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,ZHDFAMCKHQWESF-UHFFFAOYSA-N,-0.655,222.4932,-27.14472,416.15838,5.25932,-682.66187,-0.14888,-0.06523,-682.6936,-0.15995,-0.07531,1010.82480013,-737.98111,-0.15413,-0.05773
8935,9084,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)C(N)=CNN3,ZHFGVDBMSHQTII-UHFFFAOYSA-N,-3.862,235.90963,-32.92774,434.00428,5.40577,-793.26992,-0.13795,-0.04808,-793.30714,-0.15037,-0.05913,1289.046616895,-869.53858,-0.19441,-0.09289
8936,9085,Nc1ccc(N)c(c12)c(N)c3c(c2)C(N)=C(N)NN3,ZHLKAQKPPRCILN-UHFFFAOYSA-N,-3.796,227.65041,-40.37736,422.10312,5.3081,-947.85392,-0.15506,-0.06443,-947.90045,-0.16755,-0.07228,1411.690769284,-2442.33378,-0.19498,-0.13056
8937,9086,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)C=CNN3,ZHRMGMAJCHYMDQ-UHFFFAOYSA-N,-1.463,220.78142,-26.72596,412.26832,5.22739,-682.66046,-0.15405,-0.06862,-682.69156,-0.16244,-0.07771,1024.674091333,-3065.73374,-0.21384,-0.15462
8938,9087,Nc1c(N)c(N)cc(c12)cc3c(c2)C=CNN3,ZIKBRGPNLNDTLK-UHFFFAOYSA-N,-3.305,210.98211,-13.72281,398.84174,5.1172,-671.22619,-0.17251,-0.07715,-671.24153,-0.17447,-0.08158,894.387600573,-627.37188,-0.15678,-0.074
8939,9088,c1c(F)ccc(c12)cc3c(c2)C(F)=C(F)NN3,ZJQNBDUUKWGUSO-UHFFFAOYSA-N,-4.553,231.31319,-45.7593,427.30414,5.35079,-1023.00384,-0.15954,-0.06359,-1023.05608,-0.16768,-0.06896,1555.385964358,-2442.33489,-0.22393,-0.13462
8940,9089,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,ZJYSBPVGQXEHHJ-UHFFFAOYSA-N,-0.89,420.80092,-50.66637,711.17882,7.68048,-4312.53601,-0.2392,-0.17092,-4312.59554,-0.21486,-0.14901,6505.172326601,-793.28788,-0.13776,-0.04708
8941,9090,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,ZKNIZPOURQNILY-UHFFFAOYSA-N,-0.886,233.812,-14.17232,432.31151,5.39188,-1067.82941,-0.1954,-0.09213,-1067.84494,-0.18984,-0.08955,1404.2041589,-3689.15028,-0.22174,-0.16428
8942,9091,c1cccc(c12)cc3c(c2)C(N)=CNN3,ZKOOHTOQVQEFEM-UHFFFAOYSA-N,-3.277,276.52181,-47.7293,498.15598,5.93225,-1137.24485,-0.1733,-0.12172,-1137.29283,-0.17461,-0.12581,1801.028684167,-872.69719,-0.14272,-0.06448
8943,9092,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,ZKOPNAONXUFMJY-UHFFFAOYSA-N,-0.84,347.50199,-37.43842,610.84263,6.85705,-3065.71994,-0.20892,-0.14745,-3065.76249,-0.18956,-0.13564,4223.493796517,-1137.26726,-0.17605,-0.12095
8944,9093,Nc1ccc(N)c(c12)c(N)c3c(c2)C=C(N)NN3,ZMRJEULRZZBHJQ-UHFFFAOYSA-N,-3.604,298.94995,-36.93983,535.42172,6.23808,-1818.8985,-0.21166,-0.12168,-1818.94004,-0.20068,-0.11382,2030.305278273,-1137.25789,-0.17261,-0.10867
8945,9094,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=CNN3,ZMUMUDBZYQTKFX-UHFFFAOYSA-N,-0.865,391.02714,-48.05059,700.26262,7.5909,-3689.10683,-0.226,-0.16244,-3689.16118,-0.20251,-0.14701,5228.788496332,-903.86652,-0.13084,-0.04715
8946,9095,Oc1c(O)ccc(c12)c(O)c3c(c2O)C=CNN3,ZNKZZVGLDRASKW-UHFFFAOYSA-N,-2.944,231.80994,-14.85903,427.09722,5.34909,-1067.82313,-0.19895,-0.09939,-1067.83971,-0.197,-0.09664,1421.654561811,-3065.74346,-0.22034,-0.15191
8947,9096,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)C=C(NN3)C(=O)O,ZOTVBKVJKZTEEU-UHFFFAOYSA-N,-2.784,226.79918,-26.59402,419.06216,5.28315,-737.96261,-0.14574,-0.0579,-737.99339,-0.15575,-0.06753,1155.106550708,-682.67429,-0.14883,-0.06537
8948,9097,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)C=CNN3,ZOWUGTPZCZURAP-UHFFFAOYSA-N,-2.953,244.2192,-14.37217,446.24871,5.50626,-1266.11598,-0.20666,-0.10682,-1266.13173,-0.20025,-0.1006,1702.165347238,-793.28508,-0.13788,-0.04819
8949,9098,Nc1c(N)cc(N)c(c12)cc3c(c2N)C(N)=C(N)NN3,ZPATZVPYIJFCIT-UHFFFAOYSA-N,-3.548,259.47068,-43.6908,472.87203,5.72475,-959.14844,-0.12757,-0.04842,-959.19603,-0.14022,-0.05934,1712.052179882,-947.86969,-0.15496,-0.06429
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8951,9100,c1cc(N)cc(c12)cc3c(c2)C(N)=CNN3,ZQCNVBYTDCOJTK-UHFFFAOYSA-N,-3.173,391.81154,-51.27345,634.64638,7.0524,-3689.12568,-0.23052,-0.16139,-3689.18509,-0.20888,-0.14253,5352.827681743,-671.23484,-0.17246,-0.07721
8952,9101,Nc1cccc(c12)c(N)c3c(c2N)C=C(N)NN3,ZQEAYLKNRGUFGF-UHFFFAOYSA-N,-3.613,228.10197,-15.1298,422.43,5.31079,-968.67398,-0.17033,-0.09051,-968.69077,-0.16674,-0.08929,1261.745292562,-1023.01954,-0.15916,-0.06332
8953,9102,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)C=C(O)NN3,ZRBMDQKARGAYEP-UHFFFAOYSA-N,-2.825,372.86217,-50.58373,619.306,6.9265,-3689.10729,-0.22632,-0.16047,-3689.16805,-0.20726,-0.14541,5478.072980184,-4312.5814,-0.23768,-0.16956
8954,9103,Nc1cccc(c12)cc3c(c2)C(N)=CNN3,ZRCBKNNHYDDPEK-UHFFFAOYSA-N,-3.367,200.52333,-15.18374,384.7244,5.00134,-570.91402,-0.20909,-0.11947,-570.92538,-0.21714,-0.12821,773.070264594,-1067.84452,-0.19498,-0.09177
8955,9104,c1cc(F)cc(c12)cc3c(c2)C=CNN3,ZSTHCRYVEXJHFA-UHFFFAOYSA-N,-4.192,266.41974,-42.89459,477.1419,5.75979,-1136.07547,-0.22944,-0.15907,-1136.1143,-0.24138,-0.15707,1868.835886991,-1137.2639,-0.17269,-0.12161
8956,9105,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)C=C(O)NN3,ZTUYMNWPYWDIBV-UHFFFAOYSA-N,-2.969,237.6581,-13.1287,442.01308,5.4715,-1165.81785,-0.2278,-0.14322,-1165.82625,-0.22425,-0.14059,1511.072154988,-3065.75199,-0.20803,-0.14639
8957,9106,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=C(NN3)S(=O)(=O)O,ZUGVKNSKHRHOJZ-UHFFFAOYSA-N,-0.656,226.86114,-36.60429,424.275,5.32593,-946.71611,-0.17887,-0.10679,-946.75311,-0.19009,-0.11502,1370.22992985,-1818.91929,-0.21096,-0.12147
8958,9107,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)C=C(F)NN3,ZUIFTGRYIVOMIM-UHFFFAOYSA-N,-4.65,360.43593,-42.69659,614.50169,6.88708,-3064.53729,-0.27155,-0.20123,-3064.5804,-0.25824,-0.18199,4019.037804371,-3689.14663,-0.22432,-0.16135
8959,9108,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)C=C(NN3)C(=O)O,ZUTZDODGSUKBRN-UHFFFAOYSA-N,-2.78,244.51876,-37.31022,445.65691,5.5014,-847.45083,-0.15314,-0.07704,-847.48894,-0.16859,-0.09114,1386.277712204,-1067.83843,-0.19852,-0.09902
8960,9109,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=CNN3,ZVFZBQMIQUVILE-UHFFFAOYSA-N,-0.911,296.37041,-51.91212,530.71129,6.19943,-1324.46739,-0.23076,-0.15516,-1324.51401,-0.24229,-0.15939,2207.050007807,-737.97646,-0.14572,-0.05788
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8962,9111,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)C=C(NN3)S(=O)(=O)O,ZXYDOEOTELVBSK-UHFFFAOYSA-N,-0.462,226.29823,-15.07537,421.67108,5.30456,-967.51482,-0.21924,-0.13829,-967.52573,-0.21961,-0.13885,1240.863502843,-959.16825,-0.12747,-0.04859
8963,9112,Fc1ccc(F)c(c12)cc3c(c2F)C(F)=C(F)NN3,ZYCVCOXQIMJLKC-UHFFFAOYSA-N,-4.794,217.13248,-37.67696,410.39514,5.21202,-796.3827,-0.195,-0.10724,-796.42084,-0.204,-0.11876,1091.443522996,-3065.73735,-0.21272,-0.14866
8964,9113,Nc1c(N)ccc(c12)cc3c(c2N)C=CNN3,ZYEWYVHDNZOJHW-UHFFFAOYSA-N,-3.444,230.48972,-33.01799,431.69798,5.38685,-736.84047,-0.16694,-0.08504,-736.87394,-0.18345,-0.10139,1100.483857234,-3689.16384,-0.22915,-0.16024
8965,9114,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)C(F)=C(F)NN3,ZYNRYQHETCIAIM-UHFFFAOYSA-N,-5.06,349.93902,-36.37991,586.12113,6.65416,-3064.53491,-0.26582,-0.19955,-3064.57054,-0.25703,-0.18318,4149.308092654,-968.68691,-0.17003,-0.09024
8966,9115,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)C(N)=C(N)NN3,ZYQPTVVRBNAPGS-UHFFFAOYSA-N,-3.651,331.97084,-40.93348,572.43926,6.54188,-2441.13491,-0.25948,-0.178,-2441.1757,-0.24824,-0.16578,2960.536270678,-3689.14527,-0.22519,-0.15948
8967,9116,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C=C(NN3)S(=O)(=O)O,ZYXMEYMKMXYDIZ-UHFFFAOYSA-N,-0.801,371.75684,-46.42,643.59151,7.12581,-3064.55493,-0.26979,-0.18546,-3064.60005,-0.25934,-0.17062,3823.554667821,-570.92405,-0.20897,-0.11939
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8969,9118,c1c(F)c(F)cc(c12)c(F)c3c(c2)C(F)=CNN3,ZZHFIKLDIMFUED-UHFFFAOYSA-N,-4.361,340.21222,-71.77732,585.86147,6.65203,-1701.23337,-0.23731,-0.17613,-1701.29956,-0.24927,-0.17237,3193.380810259,-1165.83638,-0.2271,-0.14244
8970,9119,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)C(S(=O)(=O)O)=CNN3,ZZNUJJNPCFPFED-UHFFFAOYSA-N,-0.709,233.10317,-13.15389,435.84777,5.4209,-1066.67615,-0.22412,-0.14231,-1066.68482,-0.2217,-0.1394,1350.854135025,-946.73438,-0.17844,-0.10619
8971,9120,c1cccc(c12)cc3c(n2)cccn3,KINQZTCWWGMDOS-UHFFFAOYSA-N,-2.719,238.03254,-36.32857,439.66328,5.45221,-792.14908,-0.15403,-0.07639,-792.18656,-0.17114,-0.09265,1238.754938769,-3064.57243,-0.27106,-0.19982
8972,9121,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cccn3,AAZZNVANRWCUFJ-UHFFFAOYSA-N,-2.805,353.42934,-39.2547,594.29353,6.72123,-3064.54829,-0.25659,-0.19021,-3064.5864,-0.25119,-0.17502,4079.143665068,-847.47106,-0.15311,-0.07685
8973,9122,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,ABPUNPJPDQRVEE-UHFFFAOYSA-N,-4.731,319.8339,-64.86662,561.36401,6.45099,-1512.85353,-0.23671,-0.17264,-1512.91327,-0.24902,-0.16774,2683.510124973,-1324.49007,-0.23081,-0.1545
8974,9123,Oc1c(O)ccc(c12)cc3c(n2)c(O)c(O)c(n3)O,ABZCXSDCSLRSAY-UHFFFAOYSA-N,-2.916,448.90645,-47.10511,722.43126,7.77283,-4934.71763,-0.28432,-0.22832,-4934.76344,-0.26983,-0.20744,7925.159456513,-3687.97843,-0.26986,-0.20319
8975,9124,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,AEBHAASJHDBWNU-UHFFFAOYSA-N,-0.991,333.4367,-43.39136,586.6595,6.65858,-2441.145,-0.26172,-0.18185,-2441.18795,-0.24975,-0.16766,2878.201451055,-967.53187,-0.21856,-0.13766
8976,9125,Nc1cccc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,AELIGKSNRVMING-UHFFFAOYSA-N,-4.134,224.55179,-14.18611,419.4323,5.28618,-967.51122,-0.21949,-0.13564,-967.52132,-0.22051,-0.13773,1252.472730049,-796.39694,-0.19466,-0.10697
8977,9126,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,AGEIGNRFEJXJGZ-UHFFFAOYSA-N,-3.1,231.40758,-14.32217,430.70947,5.37873,-1066.66363,-0.22014,-0.14144,-1066.67379,-0.21921,-0.14018,1374.140184841,-736.85559,-0.16702,-0.08525
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8979,9128,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)ccn3,AIVRCHHGIDTLIG-UHFFFAOYSA-N,-4.081,217.93938,-15.74309,408.21659,5.19414,-868.36226,-0.21198,-0.13165,-868.37464,-0.21573,-0.13534,1134.389165149,-2441.16322,-0.25906,-0.17706
8980,9129,c1c(O)c(O)cc(c12)cc3c(n2)cc(cn3)O,AJCLQQICVWHERF-UHFFFAOYSA-N,-3.098,320.36321,-63.75935,566.03794,6.48934,-1512.85807,-0.24067,-0.1743,-1512.91612,-0.24931,-0.17083,2640.731276721,-3064.59145,-0.26943,-0.18409
8981,9130,c1cc(N)cc(c12)cc3c(n2)c(N)cc(n3)N,AKOAPFRAJMOHIL-UHFFFAOYSA-N,-3.369,321.91574,-64.61902,570.71617,6.52774,-1512.84482,-0.23215,-0.15639,-1512.9038,-0.23924,-0.16092,2655.674723955,-947.715,-0.2204,-0.1421
8982,9131,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,AKPRORLPBOWDIV-UHFFFAOYSA-N,-0.861,210.58119,-22.89739,401.23015,5.1368,-626.21597,-0.18533,-0.1089,-626.23737,-0.19134,-0.12155,872.260701468,-1701.26292,-0.23789,-0.1752
8983,9132,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,ALKRLUZLVRUUAV-UHFFFAOYSA-N,-0.932,277.93673,-45.02198,505.1616,5.98975,-1136.08213,-0.22927,-0.1501,-1136.12105,-0.23475,-0.15457,1782.526805954,-1066.69407,-0.22348,-0.1416
8984,9133,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,ALNOHNHBSCKPDO-UHFFFAOYSA-N,-0.837,230.07299,-36.9034,433.22162,5.39935,-736.83031,-0.16919,-0.08828,-736.86727,-0.18445,-0.10549,1091.016926069,-796.41161,-0.19299,-0.10661
8985,9134,c1ccc(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,ALUNRICSUDYGDL-UHFFFAOYSA-N,-3.237,238.15674,-36.43045,440.36787,5.458,-792.12074,-0.15304,-0.09581,-792.15656,-0.16562,-0.11087,1229.014500214,-792.16623,-0.15394,-0.07653
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8987,9136,Fc1c(F)cc(F)c(c12)cc3c(n2)cc(F)c(n3)F,AMDYUDVSRGIJQI-UHFFFAOYSA-N,-4.566,324.43438,-34.67454,562.23795,6.45816,-2441.13675,-0.24749,-0.17594,-2441.16953,-0.24278,-0.16589,2946.204696635,-1512.88032,-0.23688,-0.17173
8988,9137,c1c(O)ccc(c12)cc3c(n2)cc(O)c(n3)O,AMIQJHWOINLELP-UHFFFAOYSA-N,-3.083,294.35902,-37.96536,530.7647,6.19986,-1817.73641,-0.24254,-0.15666,-1817.77256,-0.2385,-0.15043,1993.024595777,-4934.7701,-0.2832,-0.22636
8989,9138,c1cc(N)cc(c12)c(N)c3c(n2)c(N)cc(n3)N,AMOSHDXPHJETDS-UHFFFAOYSA-N,-3.682,225.2912,-36.45451,420.24933,5.29289,-946.7232,-0.17737,-0.10626,-946.76102,-0.18902,-0.11158,1373.014379833,-2441.17268,-0.2609,-0.18087
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9000,9149,c1cc(N)cc(c12)cc3c(n2)cccn3,ARTNNAIDBGCHFR-UHFFFAOYSA-N,-2.923,232.74703,-12.72827,434.44227,5.40937,-1066.67239,-0.22723,-0.14151,-1066.68019,-0.22406,-0.13949,1356.162276622,-792.13741,-0.1528,-0.09562
9001,9150,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,ARWSVCWSVKQSAQ-UHFFFAOYSA-N,-2.947,292.84251,-52.63945,520.38508,6.11468,-1324.47039,-0.23889,-0.16626,-1324.51775,-0.24558,-0.16244,2234.79938604,-868.38176,-0.22151,-0.13235
9002,9151,c1c(O)ccc(c12)cc3c(n2)c(O)ccn3,ATAXTZYPJUTEFB-UHFFFAOYSA-N,-3.144,239.4706,-12.74011,442.97146,5.47936,-1165.82018,-0.22742,-0.14628,-1165.82806,-0.22264,-0.14222,1495.246813615,-2441.1667,-0.24752,-0.17482
9003,9152,c1c(N)c(N)cc(c12)cc3c(n2)ccc(n3)N,ATJIUCXXNCMQAT-UHFFFAOYSA-N,-3.438,219.55116,-15.04394,413.38594,5.23656,-868.36349,-0.21536,-0.1342,-868.37441,-0.21793,-0.13661,1115.164857383,-1817.75796,-0.24289,-0.15605
9004,9153,Nc1cc(N)c(N)c(c12)cc3c(n2)cc(cn3)N,ATUXNLAQNPFZQH-UHFFFAOYSA-N,-3.642,225.83375,-12.57081,424.05425,5.32411,-967.52209,-0.22442,-0.13463,-967.53026,-0.22437,-0.13607,1249.484597605,-946.73995,-0.17699,-0.10564
9005,9154,c1c(F)ccc(c12)cc3c(n2)c(F)c(F)cn3,ATVQUWQZVMQMFL-UHFFFAOYSA-N,-3.71,219.64294,-13.70178,413.19561,5.235,-868.36547,-0.21851,-0.13388,-868.37487,-0.22017,-0.13663,1110.872949181,-792.15274,-0.15086,-0.08445
9006,9155,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,AUKWLRXHMCFQMR-UHFFFAOYSA-N,-1.092,317.03683,-63.67834,552.08126,6.37481,-1512.84837,-0.24224,-0.17144,-1512.90631,-0.24773,-0.16876,2712.636523514,-1324.49522,-0.23483,-0.16671
9007,9156,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,AUMRVBFUUYVBRQ-UHFFFAOYSA-N,-2.416,253.56344,-43.7433,459.71074,5.61674,-902.75224,-0.14588,-0.072,-902.79657,-0.16257,-0.08694,1513.020497795,-1817.75883,-0.24566,-0.15713
9008,9157,Oc1c(O)ccc(c12)c(O)c3c(n2)cc(O)c(n3)O,AVCAYLHVSUQGDQ-UHFFFAOYSA-N,-3.004,318.41155,-63.00685,555.07672,6.39939,-1512.8347,-0.22995,-0.15494,-1512.8925,-0.23795,-0.16069,2744.841865083,-871.5779,-0.183,-0.10988
9009,9158,Nc1c(N)ccc(c12)c(N)c3c(n2)cc(cn3)N,AVLNOYIXKRAKIN-UHFFFAOYSA-N,-3.681,266.66393,-41.56859,476.79722,5.75697,-1136.0766,-0.23467,-0.15926,-1136.11379,-0.23856,-0.1579,1861.225097986,-792.15196,-0.1574,-0.08986
9010,9159,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)ccc(n3)C(=O)O,AWTFVJIQQTUHFK-UHFFFAOYSA-N,-3.045,224.20675,-31.20634,418.11525,5.27537,-946.72621,-0.1691,-0.11526,-946.75801,-0.17835,-0.1172,1388.118110313,-871.58005,-0.18139,-0.11004
9011,9160,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,AXSGBWYCJMFABL-UHFFFAOYSA-N,-1.892,213.04575,-15.39485,402.7654,5.1494,-769.21716,-0.21072,-0.12984,-769.22884,-0.21525,-0.13449,998.056290508,-967.54127,-0.22603,-0.13601
9012,9161,Oc1cc(O)cc(c12)cc3c(n2)cc(O)c(n3)O,AXUYWPVNGRQOGI-UHFFFAOYSA-N,-3.086,232.60225,-14.18188,435.31452,5.41653,-1066.6756,-0.22758,-0.13965,-1066.68562,-0.226,-0.13768,1365.321106134,-1512.87565,-0.2366,-0.17072
9013,9162,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cccn3,AXWOABCFYBMEBC-UHFFFAOYSA-N,-3.644,224.41917,-15.23518,418.57241,5.27913,-967.50946,-0.21611,-0.136,-967.52094,-0.21806,-0.13735,1258.081842079,-1324.4764,-0.22783,-0.15033
9014,9163,c1c(O)cc(O)c(c12)c(O)c3c(n2)ccc(n3)O,AXZMGJBXLQUUBO-UHFFFAOYSA-N,-2.998,218.75423,-26.3863,409.96148,5.20846,-871.57766,-0.18891,-0.11044,-871.60315,-0.19497,-0.1144,1262.299309829,-2441.17242,-0.25811,-0.17166
9015,9164,c1cc(F)cc(c12)cc3c(n2)c(F)c(F)c(n3)F,AYDQDSRPEVTHJB-UHFFFAOYSA-N,-4.218,291.40969,-51.33759,512.84582,6.05281,-1324.4701,-0.23397,-0.16606,-1324.51662,-0.24193,-0.16495,2251.188376652,-1066.68931,-0.22662,-0.14088
9016,9165,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,AZDJPGYVCHTVHU-UHFFFAOYSA-N,-2.982,296.78159,-53.00371,522.27161,6.13016,-1324.47014,-0.22496,-0.16908,-1324.51862,-0.24168,-0.16577,2251.115911496,-1324.49278,-0.23949,-0.16562
9017,9166,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,AZJWYAYLEDZBDM-UHFFFAOYSA-N,-3.278,238.38679,-35.86616,443.08754,5.48032,-792.13694,-0.16292,-0.08716,-792.17437,-0.17594,-0.10272,1225.172094509,-1165.83891,-0.22671,-0.1455
9018,9167,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,AZTQQILQTGHJIU-UHFFFAOYSA-N,-1.144,356.58159,-33.81674,630.09837,7.01507,-3064.55438,-0.26119,-0.19139,-3064.58565,-0.24954,-0.17384,3906.060469284,-868.37887,-0.21477,-0.13372
9019,9168,c1cc(F)c(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,BAFATHBYIIUINK-UHFFFAOYSA-N,-4.499,292.44933,-54.37017,519.80953,6.10996,-1324.4638,-0.23271,-0.16433,-1324.5143,-0.24558,-0.16051,2276.89765789,-871.56715,-0.18744,-0.11751
9020,9169,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(ccn3)C(=O)O,BBLWRMITKPDAPK-UHFFFAOYSA-N,-3.01,366.64436,-45.0578,625.35309,6.97613,-3064.54181,-0.25554,-0.18655,-3064.58547,-0.2494,-0.17396,3889.505722253,-967.5373,-0.22397,-0.13407
9021,9170,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,BBRAYPUWXVPXHX-UHFFFAOYSA-N,-4.911,221.99368,-37.24855,419.18107,5.28412,-871.5511,-0.1798,-0.10421,-871.58896,-0.19002,-0.11682,1224.385869093,-868.38053,-0.21808,-0.13335
9022,9171,Fc1cc(F)c(F)c(c12)cc3c(n2)cccn3,BBRQAOBBRPEZQM-UHFFFAOYSA-N,-3.723,213.93113,-15.29142,405.58435,5.17254,-769.21753,-0.21906,-0.12776,-769.22863,-0.2228,-0.13127,981.360521483,-1512.87562,-0.24249,-0.17059
9023,9172,Oc1cc(O)cc(c12)cc3c(n2)c(O)c(cn3)O,BBVFRHHMZOFTMY-UHFFFAOYSA-N,-3.034,207.64815,-14.67346,396.87969,5.1011,-670.07823,-0.21461,-0.1242,-670.089,-0.21937,-0.12975,873.162751621,-902.77298,-0.14598,-0.07199
9024,9173,c1cccc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,BBWGWZGKXCWIFV-UHFFFAOYSA-N,-4.137,239.00951,-40.80391,446.61376,5.50926,-792.13257,-0.16937,-0.08339,-792.17515,-0.18355,-0.10089,1208.647061541,-1512.8618,-0.22977,-0.15429
9025,9174,c1ccc(F)c(c12)cc3c(n2)c(F)c(F)cn3,BCHIWQRIVQHLIH-UHFFFAOYSA-N,-3.518,228.8575,-34.73166,427.79778,5.35484,-736.83661,-0.15813,-0.08517,-736.87191,-0.17386,-0.10108,1109.712805811,-1136.09692,-0.23532,-0.15858
9026,9175,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,BCRFDGTWGIDAKT-UHFFFAOYSA-N,-2.964,217.42639,-20.37733,406.00045,5.17595,-681.53395,-0.16089,-0.09644,-681.55209,-0.17132,-0.10697,1011.460540194,-946.74338,-0.16864,-0.11454
9027,9176,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,BCXBDRDATWXOKR-UHFFFAOYSA-N,-4.045,291.01538,-53.07551,516.64907,6.08402,-1324.44888,-0.22635,-0.14762,-1324.49745,-0.23693,-0.15271,2303.572164052,-769.23049,-0.21039,-0.12951
9028,9177,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,BCYYRSOEQSLDSK-UHFFFAOYSA-N,-2.938,340.99894,-73.17801,590.39473,6.68924,-1701.23028,-0.24419,-0.17516,-1701.29777,-0.25031,-0.17211,3181.835404056,-1066.69248,-0.22686,-0.13897
9029,9178,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,BENBNZVXQACBPB-UHFFFAOYSA-N,-2.889,382.80698,-90.06778,665.45892,7.30527,-2077.98937,-0.24455,-0.1808,-2078.07236,-0.25341,-0.17969,4346.398887035,-967.52609,-0.21546,-0.13543
9030,9179,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)ccc(n3)O,BFBVINJGDDCGQI-UHFFFAOYSA-N,-2.794,220.00946,-32.09539,412.51083,5.22938,-871.56602,-0.18214,-0.10863,-871.59874,-0.19419,-0.1134,1249.710512717,-871.59323,-0.18846,-0.10987
9031,9180,Fc1ccc(F)c(c12)cc3c(n2)cccn3,BFIKFHXHOKCFTE-UHFFFAOYSA-N,-3.552,221.71564,-33.32313,417.81307,5.2729,-871.55698,-0.17338,-0.11377,-871.58997,-0.18216,-0.12122,1235.372094407,-1324.4929,-0.2344,-0.16545
9032,9181,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)ccc(n3)F,BGCRGLDDLIJJAL-UHFFFAOYSA-N,-4.527,242.59788,-35.21905,442.07456,5.472,-847.44257,-0.14587,-0.07722,-847.47861,-0.15934,-0.09119,1393.641702384,-1324.49343,-0.22581,-0.16826
9033,9182,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)cccn3,BGMSYJURTPTMNV-UHFFFAOYSA-N,-4.036,242.85551,-26.04346,447.76404,5.5187,-1194.32338,-0.22193,-0.13702,-1194.34715,-0.23195,-0.13976,1394.130644696,-792.15579,-0.1627,-0.08712
9034,9183,c1ccc(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,BHDMRDQCTGFSIW-UHFFFAOYSA-N,-2.919,218.86786,-23.92657,410.9919,5.21692,-681.52228,-0.16753,-0.10776,-681.54437,-0.17559,-0.11914,996.136625831,-3064.59159,-0.26094,-0.18989
9035,9184,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(ccn3)C(=O)O,BHDNDFHBXVSJOA-UHFFFAOYSA-N,-3.173,208.92785,-23.55148,396.83872,5.10076,-626.21151,-0.17731,-0.11184,-626.23209,-0.18294,-0.12314,883.071284343,-1324.48641,-0.23307,-0.16357
9036,9185,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,BHELYLMUXRCYGC-UHFFFAOYSA-N,-3.201,275.74381,-42.53779,502.17181,5.96521,-1136.09001,-0.22654,-0.15173,-1136.12623,-0.2401,-0.15552,1738.596924644,-3064.57886,-0.25573,-0.18525
9037,9186,c1cc(N)cc(c12)cc3c(n2)c(N)c(N)c(n3)N,BHGWJSLLCSLAKI-UHFFFAOYSA-N,-3.611,237.88437,-39.39848,442.08778,5.47211,-792.14018,-0.15885,-0.08017,-792.1819,-0.17726,-0.09546,1227.975225681,-871.56782,-0.17946,-0.10385
9038,9187,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,BHWKHCJTEQTOFP-UHFFFAOYSA-N,-0.794,227.51731,-14.85452,424.88975,5.33097,-967.52798,-0.22283,-0.13735,-967.53918,-0.22219,-0.13631,1229.956654749,-769.23055,-0.21904,-0.12748
9039,9188,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cccn3,BIVONYSHMNBTQJ-UHFFFAOYSA-N,-3.294,225.28115,-38.82601,417.65406,5.27159,-946.70246,-0.17486,-0.11575,-946.74239,-0.1807,-0.12243,1374.164668495,-670.09013,-0.21443,-0.12397
9040,9189,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,BJIXPGKKJPGOQH-UHFFFAOYSA-N,-0.911,310.63583,-28.82566,531.97916,6.20983,-2441.16282,-0.26771,-0.18901,-2441.19023,-0.25258,-0.17058,3132.631584253,-792.15124,-0.16933,-0.08339
9041,9190,c1cc(O)c(O)c(c12)cc3c(n2)cc(O)c(n3)O,BKGVTZLNVIWAMZ-UHFFFAOYSA-N,-2.957,300.63136,-55.16761,539.93609,6.27513,-1324.4789,-0.23327,-0.16867,-1324.52901,-0.24521,-0.16155,2155.125167904,-736.85229,-0.15798,-0.08528
9042,9191,c1c(F)c(F)cc(c12)cc3c(n2)cccn3,BKIJOSWOHINNAP-UHFFFAOYSA-N,-3.76,226.57007,-25.64894,426.05829,5.34056,-759.30941,-0.21844,-0.13226,-759.33017,-0.22567,-0.13772,1054.134954489,-681.5468,-0.16093,-0.09645
9043,9192,c1cccc(c12)cc3c(n2)ccc(n3)F,BKRWTUJXDYXXLE-UHFFFAOYSA-N,-3.612,232.46718,-13.66829,434.15558,5.40701,-1066.66482,-0.22657,-0.14051,-1066.67405,-0.22497,-0.13886,1362.633988454,-1324.4705,-0.226,-0.14728
9044,9193,c1c(N)c(N)cc(c12)cc3c(n2)cc(N)c(n3)N,BKTWUCRFSJIUSC-UHFFFAOYSA-N,-3.288,319.19332,-33.61136,557.89202,6.42249,-2441.13368,-0.23891,-0.17285,-2441.16545,-0.23787,-0.16439,3072.2107448,-1701.26006,-0.2445,-0.17427
9045,9194,c1cc(N)cc(c12)c(N)c3c(n2)ccc(n3)N,BKYADMKIDHERFE-UHFFFAOYSA-N,-3.174,235.51762,-31.1576,433.44525,5.40118,-792.14886,-0.15623,-0.07772,-792.18085,-0.17124,-0.09219,1255.621093204,-2078.02348,-0.24465,-0.1799
9046,9195,Nc1cccc(c12)c(N)c3c(n2)cccn3,BLCBARNUQNIHRI-UHFFFAOYSA-N,-2.902,292.73654,-51.85165,520.64344,6.1168,-1324.45913,-0.22885,-0.1539,-1324.5059,-0.23778,-0.159,2243.847427349,-871.58227,-0.18182,-0.10801
9047,9196,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cccn3,BLIQSPWJLNTYFB-UHFFFAOYSA-N,-3.266,220.44368,-15.62091,412.45968,5.22896,-868.3647,-0.2177,-0.13262,-868.37688,-0.22011,-0.13453,1114.763476178,-871.57395,-0.17282,-0.11327
9048,9197,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,BMBAQVJJXBHIFI-UHFFFAOYSA-N,-2.408,270.3887,-43.66722,481.33705,5.79422,-1136.08295,-0.2295,-0.16163,-1136.12195,-0.23852,-0.15776,1840.517149592,-847.46099,-0.14581,-0.07714
9049,9198,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,BMKHFJLZRKCOAS-UHFFFAOYSA-N,-2.292,206.16233,-24.47169,394.01234,5.07757,-646.0692,-0.19859,-0.11643,-646.09129,-0.20683,-0.12626,872.538000913,-1194.34101,-0.22249,-0.13668
9050,9199,Oc1cccc(c12)c(O)c3c(n2)cc(O)c(n3)O,BMMGMUQKJMVESM-UHFFFAOYSA-N,-2.972,267.36585,-41.82528,482.54314,5.80412,-1136.08164,-0.22903,-0.17026,-1136.11869,-0.24232,-0.16444,1812.351059592,-681.53588,-0.1674,-0.10769
9051,9200,Oc1c(O)cc(O)c(c12)cc3c(n2)ccc(n3)O,BNIRFSUZBADJAC-UHFFFAOYSA-N,-2.895,214.87409,-26.47231,402.31929,5.14574,-796.39533,-0.1938,-0.12071,-796.42021,-0.19809,-0.12427,1123.929853446,-626.22525,-0.17712,-0.11182
9052,9201,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ccn3,BNNDKHYGNAVHOU-UHFFFAOYSA-N,-4.141,232.9597,-13.08462,432.42555,5.39282,-1066.67334,-0.22287,-0.14209,-1066.68193,-0.21989,-0.14022,1367.112698908,-1136.1116,-0.22688,-0.15116
9053,9202,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,BNUAVLQESCMIRH-UHFFFAOYSA-N,-2.964,237.86321,-13.64051,439.41863,5.45021,-1165.81817,-0.22439,-0.14361,-1165.82747,-0.22082,-0.14127,1521.448374241,-792.15791,-0.15885,-0.08009
9054,9203,Nc1c(N)ccc(c12)cc3c(n2)cccn3,BNVRJNOJFDVKRQ-UHFFFAOYSA-N,-2.704,219.71133,-29.29765,412.21826,5.22698,-871.56485,-0.19183,-0.1049,-871.59429,-0.19948,-0.1125,1246.643652111,-871.56656,-0.18484,-0.1015
9055,9204,c1ccc(N)c(c12)cc3c(n2)cccn3,BOAULSZZTQLYHS-UHFFFAOYSA-N,-3.069,311.09615,-60.53592,542.35081,6.29495,-1512.84685,-0.22743,-0.17022,-1512.90318,-0.24459,-0.168,2762.886200409,-967.54397,-0.22226,-0.13677
9056,9205,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,BOCBMRKTWFTTBY-UHFFFAOYSA-N,-2.885,226.87082,-15.1731,422.39864,5.31053,-967.51282,-0.22352,-0.13623,-967.52401,-0.2235,-0.1362,1236.219742399,-946.72036,-0.17429,-0.11508
9057,9206,c1c(N)ccc(c12)c(N)c3c(n2)cc(N)c(n3)N,BODRTJUGMZCNDL-UHFFFAOYSA-N,-3.673,244.01998,-12.69221,451.65088,5.55059,-1264.96326,-0.23046,-0.1474,-1264.97114,-0.22553,-0.14212,1647.350536199,-2441.19052,-0.26669,-0.18781
9058,9207,c1ccc(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,BOJHGNIFDBTEBF-UHFFFAOYSA-N,-2.968,226.63214,-14.4922,425.26973,5.33409,-967.52864,-0.22045,-0.13844,-967.53892,-0.21988,-0.13778,1227.814992734,-1324.50138,-0.23399,-0.16796
9059,9208,Fc1c(F)ccc(c12)cc3c(n2)c(F)cc(n3)F,BOYJJGORXXALFD-UHFFFAOYSA-N,-4.2,285.62384,-29.51019,505.19661,5.99003,-1817.72518,-0.24499,-0.16423,-1817.75294,-0.23505,-0.15703,2164.816645906,-759.32208,-0.21892,-0.13205
9060,9209,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)c(cn3)O,BPBYBPJZBZTHKU-UHFFFAOYSA-N,-2.983,384.97822,-37.93652,636.54563,7.06799,-3687.95382,-0.28712,-0.21287,-3687.99081,-0.26712,-0.19091,5185.741471474,-1066.68174,-0.22585,-0.13978
9061,9210,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,BPJJMDWIEZVGOF-UHFFFAOYSA-N,-0.898,218.89339,-31.47241,413.01902,5.23355,-681.51694,-0.16771,-0.1011,-681.54761,-0.17785,-0.11589,989.408800709,-2441.16432,-0.23921,-0.17175
9062,9211,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,BPRGIXMKBHKAJK-UHFFFAOYSA-N,-3.121,372.09064,-44.74926,641.61806,7.10961,-3064.56084,-0.27935,-0.1966,-3064.60551,-0.26002,-0.17237,3838.342763995,-792.16598,-0.15606,-0.07765
9063,9212,c1cc(C(=O)O)cc(c12)cc3c(n2)cccn3,BQWJURGPPFGQPI-UHFFFAOYSA-N,-3.513,229.15904,-32.50812,426.2765,5.34235,-736.84383,-0.15963,-0.08734,-736.8747,-0.17387,-0.10207,1117.17899831,-1324.48171,-0.22867,-0.15336
9064,9213,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cc(F)cn3,BRBWMAMJQMNWBU-UHFFFAOYSA-N,-4.513,253.6013,-43.75121,461.40154,5.63062,-902.74728,-0.14897,-0.0699,-902.79298,-0.16663,-0.08626,1508.403606574,-868.37926,-0.21729,-0.13225
9065,9214,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,BRZZSCCGGBYBPX-UHFFFAOYSA-N,-1.166,227.06589,-31.87523,424.45372,5.32739,-736.82978,-0.16762,-0.09102,-736.86258,-0.18078,-0.10525,1114.330244469,-1136.10476,-0.23041,-0.16087
9066,9215,c1ccc(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,BSDWHYOSZZZWBH-UHFFFAOYSA-N,-3.681,297.81623,-55.92773,533.42171,6.22167,-1324.46713,-0.23768,-0.16488,-1324.51885,-0.24334,-0.15903,2182.63777266,-646.07993,-0.19843,-0.11635
9067,9216,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,BSRNRVLGPSEZRU-UHFFFAOYSA-N,-3.109,277.67691,-22.26663,489.86382,5.8642,-1817.72737,-0.23486,-0.16233,-1817.74608,-0.22913,-0.15831,2191.658015952,-1136.10387,-0.22979,-0.16952
9068,9217,Fc1c(F)ccc(c12)cc3c(n2)c(F)ccn3,BTLLLBMLTIYDJV-UHFFFAOYSA-N,-3.622,239.42786,-12.68406,442.55633,5.47596,-1165.82014,-0.2276,-0.14619,-1165.82814,-0.22343,-0.1419,1496.14161669,-796.41073,-0.19331,-0.12017
9069,9218,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,BUNYPPBNZHRUIM-UHFFFAOYSA-N,-2.979,228.36364,-33.13902,424.1297,5.32473,-1021.87691,-0.18197,-0.10618,-1021.91106,-0.18772,-0.11146,1520.090753368,-1066.69062,-0.22235,-0.14145
9070,9219,c1cc(O)cc(c12)cc3c(n2)cccn3,BVMUOTPUCRRSLK-UHFFFAOYSA-N,-3.075,246.07712,-33.10965,448.87044,5.52778,-947.70173,-0.22873,-0.15545,-947.7299,-0.23875,-0.15358,1432.001884397,-1165.83751,-0.22379,-0.14276
9071,9220,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cccn3,BVONDFAEXSORCM-UHFFFAOYSA-N,-2.962,328.32388,-39.28249,565.24564,6.48284,-2441.15023,-0.27173,-0.19266,-2441.18986,-0.25413,-0.17332,2982.232460746,-871.58055,-0.1914,-0.10446
9072,9221,Oc1cccc(c12)cc3c(n2)c(O)c(cn3)O,BVSYYMXGGYCJKC-UHFFFAOYSA-N,-3.031,311.28599,-30.88992,533.75159,6.22438,-2441.14658,-0.24965,-0.17697,-2441.17566,-0.2452,-0.16297,3097.935174594,-1512.873,-0.22811,-0.16949
9073,9222,Fc1ccc(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,BWCBFUVSDNOMSR-UHFFFAOYSA-N,-4.442,235.4035,-34.72039,435.60487,5.41891,-792.13818,-0.15911,-0.08223,-792.17458,-0.175,-0.09586,1245.89389718,-967.52814,-0.22298,-0.13576
9074,9223,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,BWFPKBZCSHGQED-UHFFFAOYSA-N,-4.69,214.94297,-25.17335,404.78553,5.16598,-796.40031,-0.18541,-0.11552,-796.42469,-0.19562,-0.11956,1124.755678533,-1264.9823,-0.22967,-0.14653
9075,9224,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ccn3,BWNKPEBXPLIRNH-UHFFFAOYSA-N,-3.008,225.3121,-34.64851,420.79404,5.29736,-946.71436,-0.18029,-0.10898,-946.74961,-0.18975,-0.11494,1372.823824931,-967.54458,-0.21992,-0.13792
9076,9225,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,BWPJDTYSZHHSJT-UHFFFAOYSA-N,-2.784,233.46056,-39.16086,432.46913,5.39317,-1097.042,-0.18018,-0.10012,-1097.08327,-0.18722,-0.10634,1658.967455642,-1817.74836,-0.24445,-0.16354
9077,9226,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)ccn3,BWZAIPHRSIJHQB-UHFFFAOYSA-N,-4.123,215.38924,-30.74776,407.60284,5.1891,-796.40094,-0.19087,-0.10522,-796.43179,-0.20369,-0.11397,1121.010157174,-3687.99394,-0.28604,-0.2112
9078,9227,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cc(F)c(n3)F,BXKDCXLBBIPSPP-UHFFFAOYSA-N,-4.639,214.27466,-14.447,407.51923,5.18842,-769.22971,-0.21857,-0.12811,-769.24039,-0.22144,-0.13216,990.418898267,-681.53028,-0.16772,-0.10122
9079,9228,Fc1cc(F)c(F)c(c12)cc3c(n2)ccc(n3)F,BXQSTVBKXBQRHD-UHFFFAOYSA-N,-4.109,266.0924,-42.13855,477.34433,5.76146,-1136.08433,-0.23906,-0.17482,-1136.12273,-0.24457,-0.16499,1839.022147532,-3064.59653,-0.27804,-0.19502
9080,9229,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,BXVIPRDJFFWLAO-UHFFFAOYSA-N,-1.262,207.54158,-13.99071,396.02717,5.0941,-670.06799,-0.21349,-0.12479,-670.07791,-0.21849,-0.13078,871.484256873,-736.85765,-0.1598,-0.08759
9081,9230,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,BZFMZMKTFFIDNS-UHFFFAOYSA-N,-0.518,216.09262,-32.42075,408.71662,5.19824,-796.39132,-0.18672,-0.10991,-796.42374,-0.19693,-0.11851,1109.247255507,-902.76845,-0.14892,-0.06975
9082,9231,c1c(N)cc(N)c(c12)cc3c(n2)cccn3,BZVZFKKYRYJLNT-UHFFFAOYSA-N,-2.707,385.8573,-38.19432,666.38179,7.31284,-3687.96069,-0.28124,-0.21398,-3687.99753,-0.26527,-0.1914,5246.705553149,-736.84534,-0.16741,-0.09089
9083,9232,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,CAEAHZJIVXQUSP-UHFFFAOYSA-N,-0.837,236.82927,-44.90416,439.26965,5.44898,-1097.02517,-0.16672,-0.1005,-1097.07225,-0.17845,-0.11152,1646.453592729,-1324.49014,-0.23826,-0.16415
9084,9233,Nc1cccc(c12)cc3c(n2)c(N)cc(n3)N,CAMPODLADXZKLB-UHFFFAOYSA-N,-3.381,223.77262,-37.15305,417.23206,5.26813,-946.72003,-0.16688,-0.11223,-946.75869,-0.18172,-0.11404,1386.062504252,-1817.7521,-0.23522,-0.16139
9085,9234,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,CAQYNAZWERNNKT-UHFFFAOYSA-N,-4.019,232.83788,-14.09848,431.99516,5.38928,-1066.66697,-0.22448,-0.14078,-1066.67682,-0.22288,-0.13981,1369.945255018,-1165.83904,-0.22686,-0.14538
9086,9235,c1c(N)c(N)cc(c12)c(N)c3c(n2)cccn3,CATKRZRKOSYWIH-UHFFFAOYSA-N,-3.386,329.48353,-36.48988,580.82936,6.61073,-2441.15117,-0.26081,-0.17445,-2441.18547,-0.24571,-0.16094,2871.305222242,-1021.89557,-0.18133,-0.10547
9087,9236,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,CBPRYFBEMFUDFC-UHFFFAOYSA-N,-3.086,219.98685,-27.33664,412.76262,5.23145,-681.52807,-0.17608,-0.09794,-681.55513,-0.18708,-0.11074,988.882193552,-947.72005,-0.22986,-0.15492
9088,9237,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,CBRIHMCSHMXRKQ-UHFFFAOYSA-N,-1.203,221.17374,-30.81689,420.26753,5.29304,-681.52811,-0.16894,-0.0954,-681.55855,-0.18218,-0.11077,976.876646829,-721.25491,-0.20092,-0.10967
9089,9238,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,CCNXUUIVNJIYJE-UHFFFAOYSA-N,-4.899,317.14197,-26.9682,547.743,6.3392,-2441.1488,-0.25508,-0.18056,-2441.17327,-0.24162,-0.16872,3078.765563038,-2441.17735,-0.27079,-0.19151
9090,9239,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)c(cn3)O,CDJRLPYTNWNHOL-UHFFFAOYSA-N,-3.101,274.56346,-45.41578,498.64859,5.93629,-1136.08351,-0.2287,-0.16038,-1136.1248,-0.23798,-0.15456,1783.874752747,-2441.17615,-0.2493,-0.1759
9091,9240,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cccn3,CDKGCYMQGVOJMJ-UHFFFAOYSA-N,-3.066,399.34457,-40.44398,681.72631,7.43877,-3687.96413,-0.29122,-0.2092,-3688.00388,-0.27031,-0.18476,4989.289014219,-792.15562,-0.1591,-0.0822
9092,9241,c1cccc(c12)cc3c(n2)cc(O)c(n3)O,CDPSGQRXIUHTAE-UHFFFAOYSA-N,-2.874,254.01203,-36.89787,471.10584,5.71026,-947.70035,-0.22491,-0.14331,-947.73142,-0.23017,-0.14779,1362.629506741,-796.41643,-0.18509,-0.11489
9093,9242,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,CDYGJZWCLWSHPQ-UHFFFAOYSA-N,-1.114,251.76711,-34.65372,461.55397,5.63187,-947.68798,-0.22137,-0.14064,-947.71771,-0.22626,-0.14767,1433.127093146,-946.73233,-0.17974,-0.10832
9094,9243,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,CDZDWYCITRAKCR-UHFFFAOYSA-N,-1.146,221.02793,-14.84598,417.88137,5.27346,-868.3817,-0.22489,-0.13232,-868.39233,-0.22518,-0.13275,1088.572976702,-1097.06174,-0.17949,-0.09928
9095,9244,c1ccc(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,CEGYJFWUNRNJPO-UHFFFAOYSA-N,-3.675,226.85353,-40.13683,423.55725,5.32004,-946.71859,-0.18607,-0.10491,-946.75971,-0.19295,-0.1141,1365.663682231,-796.41629,-0.19064,-0.10485
9096,9245,Oc1cccc(c12)c(O)c3c(n2)cc(cn3)O,CEOMSONUTIIPMJ-UHFFFAOYSA-N,-3.385,218.37733,-27.81572,410.94762,5.21655,-681.52586,-0.17081,-0.09258,-681.55312,-0.18555,-0.10467,997.965940451,-769.24275,-0.21828,-0.12779
9097,9246,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cc(cn3)O,CFDNGIBAXVCDGE-UHFFFAOYSA-N,-2.992,329.52068,-36.11931,580.39043,6.60713,-2441.14998,-0.26069,-0.17437,-2441.18433,-0.24533,-0.1612,2873.258944538,-1136.10438,-0.23967,-0.17413
9098,9247,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,CHGDIVBBYIKNRN-UHFFFAOYSA-N,-2.911,209.93073,-19.62034,396.57955,5.09864,-626.22698,-0.18839,-0.10768,-626.24411,-0.198,-0.1172,885.669239886,-670.0792,-0.21329,-0.1246
9099,9248,c1cccc(c12)c(O)c3c(n2)cc(O)c(n3)O,CHONGIHGVVGLJE-UHFFFAOYSA-N,-2.952,396.33256,-46.44948,661.62657,7.27382,-3687.93353,-0.28047,-0.21239,-3687.98121,-0.26324,-0.19334,5165.574249622,-796.40707,-0.18636,-0.10947
9100,9249,c1cccc(c12)cc3c(n2)c(F)cc(n3)F,CHVWTKVAWRNMRU-UHFFFAOYSA-N,-3.738,320.54985,-61.85515,560.55021,6.44431,-1512.85861,-0.23599,-0.17449,-1512.91471,-0.24923,-0.17043,2691.035254879,-3688.00069,-0.28025,-0.21238
9101,9250,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cccn3,CIOTUFCLLOBBJX-UHFFFAOYSA-N,-2.793,225.2472,-34.97471,420.32228,5.29349,-946.71763,-0.18725,-0.10347,-946.75334,-0.19513,-0.11138,1369.921701526,-1097.04679,-0.1661,-0.09974
9102,9251,c1cccc(c12)cc3c(n2)cc(F)cn3,CIRKQWHQLIFBBH-UHFFFAOYSA-N,-3.599,231.49595,-14.70436,432.47918,5.39326,-1066.67695,-0.22432,-0.13937,-1066.68747,-0.22314,-0.1385,1376.130964473,-946.7374,-0.16667,-0.1115
9103,9252,c1cc(O)cc(c12)c(O)c3c(n2)cc(cn3)O,CKCXTXOGSSEHBE-UHFFFAOYSA-N,-3.287,227.28528,-13.86667,427.17368,5.34972,-967.52493,-0.22312,-0.13708,-967.53489,-0.22194,-0.13574,1219.820481432,-1066.68441,-0.22382,-0.14004
9104,9253,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,CKOGDJFXNJHDMN-UHFFFAOYSA-N,-0.778,221.63399,-38.08328,416.27832,5.2603,-871.56308,-0.18856,-0.10947,-871.60209,-0.19614,-0.11795,1231.357944029,-2441.18082,-0.25992,-0.17338
9105,9254,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,CKTNETQPJWRXKG-UHFFFAOYSA-N,-2.927,249.15806,-35.13787,456.53817,5.5907,-947.70584,-0.22661,-0.1555,-947.73651,-0.23795,-0.14977,1412.815758866,-681.54165,-0.17605,-0.09797
9106,9255,Oc1ccc(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,CMMLWCRQCPLTDT-UHFFFAOYSA-N,-2.913,297.42143,-53.88755,529.31796,6.18799,-1324.46597,-0.23023,-0.1557,-1324.51366,-0.24079,-0.1607,2226.32102578,-681.54288,-0.1689,-0.09555
9107,9256,Fc1cc(F)cc(c12)c(F)c3c(n2)c(F)c(F)cn3,CNLOFFNLSDBXAV-UHFFFAOYSA-N,-4.416,253.09533,-47.08306,462.55685,5.6401,-902.73639,-0.14533,-0.0759,-902.78559,-0.1626,-0.09219,1498.321154675,-2441.17852,-0.25429,-0.17936
9108,9257,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,CNSXUVZYPXLPKH-UHFFFAOYSA-N,-1.077,216.8631,-33.28008,411.8835,5.22423,-796.39486,-0.18361,-0.10879,-796.4272,-0.19243,-0.12097,1105.12433406,-1136.10509,-0.22974,-0.15968
9109,9258,c1cc(N)cc(c12)cc3c(n2)c(N)ccn3,COCMSDLQQCBFHI-UHFFFAOYSA-N,-2.718,310.06186,-57.03247,549.89047,6.35683,-1512.84726,-0.23801,-0.17691,-1512.89932,-0.24715,-0.17275,2758.58633817,-3688.00635,-0.28977,-0.20739
9110,9259,c1c(N)ccc(c12)cc3c(n2)ccc(n3)N,CODCKJKLDGDNRZ-UHFFFAOYSA-N,-2.206,272.00615,-43.98328,496.60035,5.91949,-1136.07637,-0.22734,-0.15211,-1136.11513,-0.23746,-0.155,1772.395941246,-947.71704,-0.22516,-0.14302
9111,9260,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,COSXHCNWGXYLHB-UHFFFAOYSA-N,-1.108,376.92188,-36.23997,634.21601,7.04887,-3687.95083,-0.26912,-0.20915,-3687.98534,-0.25722,-0.19191,5362.452548844,-947.70526,-0.22122,-0.14034
9112,9261,O=C(O)c1cccc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,CPMRHXXHTLIXSM-UHFFFAOYSA-N,-2.876,236.05458,-43.64909,435.32294,5.41659,-1097.03874,-0.17499,-0.09732,-1097.08483,-0.18687,-0.10599,1655.447965055,-868.39624,-0.22446,-0.13197
9113,9262,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,CPOAKMJKRLCIRR-UHFFFAOYSA-N,-0.776,359.23559,-35.74645,619.59316,6.92886,-3064.55882,-0.2744,-0.20216,-3064.5939,-0.25666,-0.1797,4023.538495095,-946.73546,-0.18558,-0.10444
9114,9263,c1cc(C(=O)O)cc(c12)cc3c(n2)ccc(n3)C(=O)O,CPQZNVQJMRUBBJ-UHFFFAOYSA-N,-3.157,225.80955,-15.32358,419.75079,5.2888,-967.51397,-0.22057,-0.13537,-967.52569,-0.22214,-0.13654,1250.422823197,-681.54048,-0.17082,-0.09255
9115,9264,c1cccc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,CRAOZUHWDDIIJZ-UHFFFAOYSA-N,-3.178,270.72291,-41.62245,491.27578,5.87579,-1136.07685,-0.22778,-0.15407,-1136.11356,-0.23804,-0.15583,1763.924559884,-2441.18006,-0.25982,-0.17331
9116,9265,c1c(F)c(F)cc(c12)cc3c(n2)ccc(n3)F,CROGPVUMHQBCRV-UHFFFAOYSA-N,-4.031,316.44172,-61.48911,549.81263,6.35619,-1512.85188,-0.24018,-0.1729,-1512.90771,-0.24496,-0.17072,2717.400112353,-626.23851,-0.18825,-0.10759
9117,9266,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)cc(n3)O,CSIGGFXYSAEOAF-UHFFFAOYSA-N,-3.048,286.68999,-31.58379,513.41043,6.05744,-1817.73581,-0.24437,-0.16751,-1817.7657,-0.23629,-0.15877,2119.680715482,-3687.97416,-0.27978,-0.21067
9118,9267,c1cccc(c12)c(N)c3c(n2)cc(cn3)N,CSMMIDPCZVYNDL-UHFFFAOYSA-N,-2.868,220.02714,-14.23148,414.66723,5.24708,-868.37048,-0.2148,-0.135,-868.3807,-0.21647,-0.13697,1105.312458428,-1512.88547,-0.2367,-0.17347
9119,9268,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,CUGBHFPVVKFFGS-UHFFFAOYSA-N,-1.077,318.57011,-63.45491,561.79687,6.45454,-1512.85441,-0.23719,-0.17414,-1512.91295,-0.25003,-0.1689,2673.592123681,-946.73492,-0.18672,-0.1029
9120,9269,c1cccc(c12)cc3c(n2)c(N)ccn3,CVIVGUFYZQPUFL-UHFFFAOYSA-N,-3.079,236.4,-37.08258,438.15357,5.43983,-792.1372,-0.15265,-0.08254,-792.1762,-0.16958,-0.09836,1240.292338968,-1066.69441,-0.22366,-0.1387
9121,9270,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,CWRUVTDOOYZAJP-UHFFFAOYSA-N,-0.682,227.1436,-13.22889,424.00121,5.32368,-967.52163,-0.2223,-0.13657,-967.53087,-0.22073,-0.13652,1238.616142435,-967.54122,-0.22265,-0.13652
9122,9271,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,CXVRJBJNMYYGMP-UHFFFAOYSA-N,-2.983,295.05765,-51.17187,523.05007,6.13655,-1324.48566,-0.23729,-0.1866,-1324.53204,-0.25128,-0.17498,2195.743633021,-871.57857,-0.18817,-0.10903
9123,9272,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)c(cn3)O,CXWKQZDLGHZXKA-UHFFFAOYSA-N,-3.017,232.59145,-13.17255,433.43082,5.40107,-1066.66103,-0.22809,-0.14152,-1066.66934,-0.22608,-0.13971,1354.048117283,-947.72321,-0.2274,-0.15491
9124,9273,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,CYMVSSKUSFRWMW-UHFFFAOYSA-N,-4.386,416.68924,-42.0758,690.20507,7.50836,-4311.32139,-0.27526,-0.21772,-4311.36379,-0.25873,-0.19757,6418.585124517,-1324.48839,-0.23015,-0.15515
9125,9274,Fc1c(F)ccc(c12)cc3c(n2)cc(F)c(n3)F,CYQMDTFRNXWXOL-UHFFFAOYSA-N,-4.231,226.83496,-14.72343,423.51132,5.31966,-967.53164,-0.21963,-0.13846,-967.54235,-0.21883,-0.13837,1236.15501385,-902.75678,-0.14522,-0.07579
9126,9275,c1c(O)cc(O)c(c12)cc3c(n2)c(O)cc(n3)O,CZOHKPKRAQKQNC-UHFFFAOYSA-N,-3.077,237.95142,-38.73932,440.69168,5.46065,-792.12842,-0.16249,-0.08831,-792.1683,-0.1775,-0.10418,1221.37868098,-796.40998,-0.18326,-0.10861
9127,9276,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cccn3,CZQNKJIKLQPAJI-UHFFFAOYSA-N,-3.033,238.1161,-37.32409,440.89854,5.46235,-792.12777,-0.13064,-0.08742,-792.16452,-0.14726,-0.10283,1229.91059408,-1512.87433,-0.23863,-0.17592
9128,9277,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,DAPCZIOFSJIXAO-UHFFFAOYSA-N,-3.127,217.83581,-15.17958,409.68924,5.20622,-868.36242,-0.2149,-0.13134,-868.37359,-0.21855,-0.13463,1128.932545632,-1136.09758,-0.22746,-0.15152
9129,9278,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,DAXITFNPSNGPMK-UHFFFAOYSA-N,-4.028,238.92043,-12.93115,440.34292,5.45779,-1165.80183,-0.22795,-0.14621,-1165.80992,-0.22464,-0.14252,1500.649678885,-3687.99066,-0.2683,-0.20758
9130,9279,c1cc(O)c(O)c(c12)cc3c(n2)ccc(n3)O,DAZZZUVRCLMHNJ-UHFFFAOYSA-N,-3.013,232.53976,-12.81794,433.87867,5.40474,-1066.65863,-0.22475,-0.14242,-1066.6667,-0.22305,-0.14015,1358.75760435,-1097.05949,-0.1744,-0.09651
9131,9280,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,DBHZOZSEBGNCTB-UHFFFAOYSA-N,-2.8,216.5888,-29.76873,410.50673,5.21293,-796.40851,-0.19904,-0.11328,-796.43704,-0.20555,-0.11944,1103.604710974,-3064.59405,-0.27329,-0.20052
9132,9281,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,DBQVUZRLBILIPK-UHFFFAOYSA-N,-2.853,382.02247,-53.67806,659.70286,7.25803,-3064.55045,-0.27806,-0.19468,-3064.60519,-0.25963,-0.17529,3836.035380726,-967.53159,-0.21995,-0.13473
9133,9282,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,DCPNTOKRXYGABU-UHFFFAOYSA-N,-0.76,317.86544,-62.90171,557.70074,6.42092,-1512.83953,-0.23183,-0.15683,-1512.89694,-0.23956,-0.16173,2701.052071221,-1136.0992,-0.22799,-0.15341
9134,9283,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,DDAZYHXYXDDJEW-UHFFFAOYSA-N,-2.899,338.97303,-72.74805,586.84904,6.66014,-1701.23563,-0.23773,-0.17507,-1701.30318,-0.248,-0.17372,3182.928172104,-1512.87757,-0.24062,-0.17207
9135,9284,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,DDGMEDRYTOEHJG-UHFFFAOYSA-N,-1.079,272.5406,-40.98134,493.0747,5.89055,-1136.09128,-0.2325,-0.1665,-1136.12649,-0.23927,-0.16488,1769.585894872,-1817.75815,-0.24382,-0.16674
9136,9285,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)ccn3,DDWWQRIALHCWRC-UHFFFAOYSA-N,-4.05,217.08009,-24.82304,403.9733,5.15932,-871.56604,-0.17767,-0.11873,-871.59029,-0.18524,-0.11907,1273.273738475,-868.38485,-0.21443,-0.13459
9137,9286,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,DDXWRLGFIAXHIK-UHFFFAOYSA-N,-2.901,336.00935,-69.45271,580.52432,6.60823,-1701.23291,-0.23827,-0.17686,-1701.29627,-0.25137,-0.17455,3239.114122688,-1512.88153,-0.23747,-0.17316
9138,9287,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,DEEJGLDGOSMDCA-UHFFFAOYSA-N,-2.935,228.32815,-33.95878,427.35882,5.35123,-736.82652,-0.15946,-0.09003,-736.86265,-0.17368,-0.10502,1106.290184899,-792.15466,-0.15258,-0.08251
9139,9288,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,DEJABCHVDISMEN-UHFFFAOYSA-N,-1.819,227.15213,-43.99236,426.22097,5.3419,-946.70401,-0.17681,-0.09984,-946.7503,-0.18888,-0.11451,1362.654334238,-967.5369,-0.22197,-0.13614
9140,9289,Fc1ccc(F)c(c12)cc3c(n2)cc(F)cn3,DEYNALPZMPKMQA-UHFFFAOYSA-N,-3.658,426.06291,-50.37472,727.41255,7.81371,-4311.34105,-0.274,-0.21241,-4311.39229,-0.26408,-0.19148,6334.552354067,-1324.50805,-0.23781,-0.18564
9141,9290,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,DFKPZRJERCTINK-UHFFFAOYSA-N,-2.948,250.73936,-34.51212,460.10061,5.61994,-947.70104,-0.23099,-0.15681,-947.7309,-0.23022,-0.15613,1415.470218767,-1066.67845,-0.22741,-0.14085
9142,9291,c1c(N)cc(N)c(c12)c(N)c3c(n2)ccc(n3)N,DFRVFJSDNCXKBB-UHFFFAOYSA-N,-3.68,226.61476,-14.19247,425.42664,5.33538,-967.53179,-0.2241,-0.13772,-967.54154,-0.22315,-0.13754,1226.445917195,-4311.36915,-0.27467,-0.21586
9143,9292,Fc1cccc(c12)cc3c(n2)c(F)c(F)c(n3)F,DFYUBVISPXHTET-UHFFFAOYSA-N,-4.135,320.76296,-62.79905,567.59043,6.50209,-1512.84519,-0.2314,-0.16786,-1512.90269,-0.24432,-0.16666,2649.275184368,-967.5482,-0.21908,-0.13788
9144,9293,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,DGGDZSSXZSQDHA-UHFFFAOYSA-N,-3.092,353.04923,-37.46826,617.33093,6.91029,-3064.54101,-0.26845,-0.19482,-3064.57732,-0.25847,-0.17583,4042.028493028,-792.14703,-0.16223,-0.08812
9145,9294,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)c(F)cn3,DGROOEMMFFDKNA-UHFFFAOYSA-N,-4.537,231.22669,-13.20557,430.90461,5.38033,-1066.66417,-0.22569,-0.13994,-1066.67269,-0.22436,-0.1386,1366.825401974,-792.14499,-0.13079,-0.08744
9146,9295,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,DHJCVKXXNUWYDX-UHFFFAOYSA-N,-0.729,319.46537,-62.6782,559.94726,6.43936,-1512.86007,-0.22927,-0.17447,-1512.91755,-0.24463,-0.17101,2659.405156156,-868.37658,-0.21445,-0.13097
9147,9296,Fc1ccc(F)c(c12)cc3c(n2)c(F)cc(n3)F,DHNRTKUORZMLED-UHFFFAOYSA-N,-4.101,223.86951,-33.30125,417.84942,5.27319,-946.71178,-0.16764,-0.11745,-946.74594,-0.17786,-0.11917,1384.557346371,-1165.8212,-0.22714,-0.14542
9148,9297,c1c(N)c(N)cc(c12)cc3c(n2)c(N)c(cn3)N,DIHRPZLKVNOGMX-UHFFFAOYSA-N,-3.595,394.62741,-44.89198,681.71942,7.43872,-3687.93477,-0.2775,-0.20775,-3687.98029,-0.2609,-0.18796,5124.819367434,-1066.67555,-0.22406,-0.14179
9149,9298,Nc1ccc(N)c(c12)cc3c(n2)cc(N)c(n3)N,DJEJBKRSSMUOFD-UHFFFAOYSA-N,-3.535,241.56344,-33.33159,441.78638,5.46964,-847.4251,-0.14729,-0.09195,-847.45864,-0.15863,-0.10415,1393.892734204,-796.42296,-0.19869,-0.11289
9150,9299,c1cc(F)c(F)c(c12)c(F)c3c(n2)cccn3,DJOLOWNLMJWMJS-UHFFFAOYSA-N,-3.928,218.84604,-26.29201,407.74632,5.19028,-871.5649,-0.18905,-0.11371,-871.59024,-0.19456,-0.11717,1262.20940828,-871.57389,-0.17007,-0.11966
9151,9300,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)c(F)cn3,DKPLFSGNWGWTTE-UHFFFAOYSA-N,-4.911,244.52946,-32.84896,449.70608,5.53463,-947.68501,-0.22145,-0.14338,-947.71364,-0.23293,-0.14709,1431.733240977,-3064.58514,-0.2772,-0.19335
9152,9301,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cc(F)cn3,DLEIOVZWHIBPSM-UHFFFAOYSA-N,-4.512,219.51926,-14.58067,413.57461,5.23811,-868.36463,-0.21558,-0.13388,-868.3752,-0.21866,-0.13603,1115.518973891,-1512.86546,-0.23155,-0.15624
9153,9302,c1cc(O)cc(c12)cc3c(n2)c(O)cc(n3)O,DLMAFDOLTFDGNC-UHFFFAOYSA-N,-3.368,227.03793,-14.52338,422.81077,5.31391,-967.50919,-0.22167,-0.13744,-967.51999,-0.22163,-0.13702,1233.245730253,-1701.26621,-0.23801,-0.17434
9154,9303,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cccn3,DLNBHHQBHBWIAP-UHFFFAOYSA-N,-2.936,346.14373,-35.06505,595.23495,6.72896,-3064.54884,-0.26218,-0.19237,-3064.58242,-0.25383,-0.17498,4069.527742938,-1136.11272,-0.23275,-0.16578
9155,9304,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,DMOVOMYZFACQRX-UHFFFAOYSA-N,-0.739,237.53958,-13.87159,441.67099,5.46869,-1165.81472,-0.22662,-0.14368,-1165.82423,-0.22424,-0.14026,1515.651286663,-871.58226,-0.17737,-0.11811
9156,9305,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,DNCMSAGWLIAIPH-UHFFFAOYSA-N,-2.917,361.80318,-35.22232,625.03196,6.9735,-3064.5664,-0.27545,-0.19023,-3064.59946,-0.25928,-0.17001,3822.273750972,-1701.2625,-0.23884,-0.17595
9157,9306,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,DNQNVERUHXYYHH-UHFFFAOYSA-N,-2.429,219.14956,-32.83921,413.1442,5.23458,-681.51367,-0.16621,-0.09892,-681.54489,-0.17822,-0.1136,986.715878031,-736.84287,-0.15932,-0.0899
9158,9307,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,DNSTUHQNNUOFEU-UHFFFAOYSA-N,-2.915,253.61545,-44.69778,459.43017,5.61444,-902.72865,-0.15515,-0.08848,-902.77319,-0.16713,-0.1028,1503.974677247,-946.72245,-0.17632,-0.09937
9159,9308,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)ccn3,DOAPSIFGLXHDNJ-UHFFFAOYSA-N,-2.897,274.79315,-46.24917,500.74825,5.95353,-1136.08037,-0.22926,-0.15899,-1136.12085,-0.23807,-0.15683,1734.614459057,-4311.38837,-0.27349,-0.21063
9160,9309,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,DODOLBMSMOFABH-UHFFFAOYSA-N,-2.181,245.37575,-12.56877,452.44646,5.55712,-1264.96737,-0.23492,-0.14692,-1264.97504,-0.22916,-0.14187,1643.502339951,-947.71862,-0.23169,-0.15623
9161,9310,c1cc(N)cc(c12)c(N)c3c(n2)cc(cn3)N,DOUFNPIXFJZWGB-UHFFFAOYSA-N,-3.351,341.14803,-72.62706,591.04088,6.69454,-1701.24095,-0.23806,-0.17578,-1701.30734,-0.25093,-0.17258,3168.466719813,-967.54716,-0.22353,-0.13721
9162,9311,c1cc(O)c(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,DPBIDIPLGDDNOJ-UHFFFAOYSA-N,-2.921,225.30906,-36.17108,421.27944,5.30134,-946.72407,-0.1873,-0.10245,-946.76096,-0.19493,-0.11013,1375.461498529,-1512.87355,-0.23202,-0.16689
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9176,9325,Fc1c(F)ccc(c12)cc3c(n2)c(F)c(F)cn3,DYIGDNNWKFEGND-UHFFFAOYSA-N,-4.071,290.30933,-34.38303,517.06138,6.0874,-1817.74378,-0.2553,-0.16788,-1817.77641,-0.24263,-0.15504,2068.678554594,-681.52877,-0.1662,-0.09896
9177,9326,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,DYMGZFGGJJFDNP-UHFFFAOYSA-N,-0.779,326.54434,-36.67758,575.74673,6.56902,-2441.15419,-0.25671,-0.17369,-2441.18875,-0.25179,-0.15979,2870.210353783,-902.74964,-0.15471,-0.08804
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9192,9341,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,FGXZPPKWFADQAD-UHFFFAOYSA-N,-2.985,225.21043,-13.66322,422.33394,5.31,-967.52198,-0.22234,-0.13638,-967.53124,-0.22281,-0.13707,1234.895923033,-1512.88933,-0.22969,-0.17443
9193,9342,c1cc(N)cc(c12)cc3c(n2)ccc(n3)N,FHQPJHRPZMXVHC-UHFFFAOYSA-N,-2.067,301.99788,-53.35836,541.15098,6.2851,-1324.46516,-0.233,-0.15447,-1324.51291,-0.23723,-0.15803,2180.282183796,-1021.89076,-0.16852,-0.10411
9194,9343,c1c(N)ccc(c12)cc3c(n2)cc(cn3)N,FHTGXHQRHFWBST-UHFFFAOYSA-N,-2.067,211.12741,-23.08745,403.50988,5.15551,-626.22634,-0.18861,-0.1044,-626.24699,-0.19978,-0.11668,874.212496162,-1324.48788,-0.23071,-0.15327
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9213,9362,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,FSURCIGMSJARHN-UHFFFAOYSA-N,-0.782,228.96364,-34.47702,425.72344,5.33781,-1021.89257,-0.18408,-0.1042,-1021.92816,-0.18901,-0.10946,1519.936949401,-1324.48793,-0.23265,-0.15387
9214,9363,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,FUQOPRZOCAARFB-UHFFFAOYSA-N,-0.762,231.43886,-13.86247,431.19318,5.3827,-1066.66656,-0.22539,-0.13974,-1066.67605,-0.22453,-0.13927,1371.63305819,-626.23928,-0.18854,-0.10451
9215,9364,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,FVCBRYCYVKITIE-UHFFFAOYSA-N,-1.641,217.08646,-41.13034,410.39205,5.21199,-796.37765,-0.18812,-0.10772,-796.42022,-0.19914,-0.12063,1097.933176033,-736.8347,-0.1603,-0.10232
9216,9365,c1c(F)cc(F)c(c12)c(F)c3c(n2)cc(F)cn3,FVHLLVDGTRZINX-UHFFFAOYSA-N,-4.166,220.00758,-14.46988,415.61282,5.25484,-868.37995,-0.22001,-0.1337,-868.38993,-0.22099,-0.13495,1100.413322162,-792.1552,-0.15359,-0.08488
9217,9366,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,FWANEPXLSJKCST-UHFFFAOYSA-N,-3.174,336.65418,-72.30789,611.35116,6.86122,-1701.22553,-0.24203,-0.17439,-1701.29149,-0.24926,-0.17151,3249.990074353,-967.54533,-0.2285,-0.13564
9218,9367,c1cccc(c12)cc3c(n2)ccc(n3)N,FXUPAFAKCUNLCE-UHFFFAOYSA-N,-2.925,268.86086,-42.07312,482.02196,5.79984,-1136.09338,-0.23288,-0.17821,-1136.13183,-0.24666,-0.16783,1822.591893368,-958.06734,-0.13438,-0.07097
9219,9368,Nc1cc(N)c(N)c(c12)cc3c(n2)cccn3,FXYGQKSYFODTNQ-UHFFFAOYSA-N,-3.359,245.89604,-41.36258,448.64414,5.52592,-847.42647,-0.15348,-0.0924,-847.4672,-0.16559,-0.10683,1367.456773125,-796.4232,-0.1957,-0.11301
9220,9369,Nc1cc(N)cc(c12)cc3c(n2)cc(N)c(n3)N,FYVGCRMNWISKHO-UHFFFAOYSA-N,-3.621,216.57237,-33.47805,407.73735,5.19021,-796.38682,-0.18565,-0.1163,-796.41983,-0.19356,-0.12343,1101.868520438,-796.40966,-0.1974,-0.11101
9221,9370,c1c(F)c(F)cc(c12)cc3c(n2)cc(F)c(n3)F,FYYFNKWMVABLNH-UHFFFAOYSA-N,-4.31,364.83406,-47.93806,624.28042,6.96733,-3064.53592,-0.27205,-0.19491,-3064.58452,-0.26045,-0.1779,3938.468891162,-646.09345,-0.19789,-0.11516
9222,9371,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,FZLYXXCSZJZPTL-UHFFFAOYSA-N,-4.062,289.99632,-36.58395,521.36711,6.12274,-1817.73304,-0.23901,-0.1545,-1817.76833,-0.24012,-0.15072,2056.382627421,-967.52679,-0.21647,-0.13517
9223,9372,c1c(O)ccc(c12)cc3c(n2)c(O)cc(n3)O,GALBRIIRQSIEGU-UHFFFAOYSA-N,-3.245,317.80593,-37.67316,551.99911,6.37413,-2441.13132,-0.2613,-0.1822,-2441.16872,-0.2535,-0.16897,3082.964586549,-4311.38228,-0.27475,-0.20739
9224,9373,c1c(O)c(O)cc(c12)cc3c(n2)c(O)ccn3,GAMIQQWHKPKPBJ-UHFFFAOYSA-N,-3.126,220.94722,-14.14436,416.8807,5.26524,-868.37295,-0.22353,-0.13283,-868.38272,-0.22399,-0.13371,1086.737438255,-868.38338,-0.2141,-0.13341
9225,9374,c1cccc(c12)c(O)c3c(n2)cccn3,GBLDSZMDSYLZOR-UHFFFAOYSA-N,-3.204,226.16634,-14.12597,423.49136,5.3195,-967.51715,-0.2227,-0.13632,-967.52699,-0.22317,-0.13721,1235.236542213,-769.22966,-0.21189,-0.12692
9226,9375,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cccn3,GBWOWDULTSEYRQ-UHFFFAOYSA-N,-4.042,315.09783,-60.83126,550.53356,6.3621,-1512.85241,-0.23599,-0.17395,-1512.90789,-0.24819,-0.1699,2708.635927972,-947.72222,-0.228,-0.15697
9227,9376,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,GDBRCIGPXYOISC-UHFFFAOYSA-N,-0.71,230.86006,-14.69186,429.17844,5.36617,-1066.66174,-0.22491,-0.13848,-1066.67213,-0.22483,-0.13829,1380.937110508,-3687.99127,-0.26674,-0.20136
9228,9377,Fc1ccc(F)c(c12)cc3c(n2)c(F)ccn3,GDCJXIGZELBTSI-UHFFFAOYSA-N,-3.699,246.01784,-40.33758,452.22762,5.55533,-847.44474,-0.15322,-0.07722,-847.48675,-0.16893,-0.09292,1368.48824532,-721.23989,-0.19864,-0.11067
9229,9378,Fc1cccc(c12)c(F)c3c(n2)cccn3,GENFDCIOPWNDCR-UHFFFAOYSA-N,-3.654,315.02667,-30.26802,542.00032,6.29207,-2441.13534,-0.25892,-0.18395,-2441.16372,-0.24914,-0.17105,3110.082966661,-902.7562,-0.13945,-0.08303
9230,9379,O=C(O)c1cccc(c12)cc3c(n2)cc(cn3)C(=O)O,GETMMDNGRZZDOW-UHFFFAOYSA-N,-3.179,236.29066,-36.34616,433.90232,5.40494,-792.12538,-0.14928,-0.09648,-792.16293,-0.16229,-0.11028,1243.485239854,-1066.67539,-0.22635,-0.14049
9231,9380,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,GETUELWFOZJFSD-UHFFFAOYSA-N,-0.716,217.31832,-33.96703,413.02103,5.23357,-796.39795,-0.19419,-0.10704,-796.43166,-0.20516,-0.11759,1093.392948666,-796.42142,-0.19258,-0.10975
9232,9381,c1c(O)c(O)cc(c12)cc3c(n2)cccn3,GFFRSFSDXURNRA-UHFFFAOYSA-N,-3.117,349.58903,-38.09485,581.77387,6.61849,-3064.54277,-0.26826,-0.21382,-3064.58183,-0.25991,-0.19274,4168.051123473,-796.42405,-0.19042,-0.11379
9233,9382,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)ccc(n3)N,GFWZUEILOIXJLD-UHFFFAOYSA-N,-4.023,229.25346,-43.14633,427.08999,5.34903,-1021.87316,-0.17611,-0.10181,-1021.91857,-0.18778,-0.10931,1507.90487935,-967.5485,-0.22155,-0.13555
9234,9383,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)c(F)cn3,GGACFAYGQBANHP-UHFFFAOYSA-N,-4.514,252.0743,-35.3722,467.10196,5.6774,-947.68666,-0.22171,-0.13766,-947.7177,-0.22519,-0.14381,1408.213181811,-1021.91008,-0.18338,-0.1035
9235,9384,c1cc(O)cc(c12)c(O)c3c(n2)c(O)ccn3,GHZDQHJHQMGKFS-UHFFFAOYSA-N,-3.414,227.6291,-14.64236,428.01627,5.35663,-967.5338,-0.22857,-0.13619,-967.54429,-0.22715,-0.13513,1214.64199816,-1066.68397,-0.22468,-0.13901
9236,9385,c1ccc(O)c(c12)c(O)c3c(n2)c(O)ccn3,GIBIETCZPXFZGK-UHFFFAOYSA-N,-3.385,322.51078,-33.22315,586.94802,6.66095,-2441.15878,-0.26685,-0.18328,-2441.1899,-0.25491,-0.16383,2973.398156736,-796.39374,-0.18786,-0.10742
9237,9386,c1c(F)cc(F)c(c12)c(F)c3c(n2)ccc(n3)F,GIQDIOHBKRLWKA-UHFFFAOYSA-N,-4.2,219.95062,-27.2815,412.89149,5.2325,-681.52913,-0.17396,-0.09705,-681.55619,-0.18534,-0.10956,989.877808243,-868.39448,-0.21958,-0.13332
9238,9387,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,GIVQKHRGADEFOA-UHFFFAOYSA-N,-3.071,221.38828,-34.34185,414.8591,5.24865,-871.54711,-0.18584,-0.11172,-871.58129,-0.19304,-0.11959,1228.76824875,-1701.25485,-0.24213,-0.17362
9239,9388,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)c(F)cn3,GIZFXVRKAIGIPR-UHFFFAOYSA-N,-4.377,250.9801,-35.26985,464.94508,5.6597,-947.69531,-0.21949,-0.14208,-947.72495,-0.23181,-0.14889,1395.395493062,-1136.11369,-0.23362,-0.17743
9240,9389,c1c(O)cc(O)c(c12)cc3c(n2)cc(cn3)O,GKQCJHUZTPOJRW-UHFFFAOYSA-N,-3.287,220.41294,-12.84736,415.79486,5.25633,-868.3714,-0.22223,-0.13181,-868.38002,-0.22272,-0.13401,1112.726718586,-847.44639,-0.15312,-0.09203
9241,9390,c1cc(F)c(F)c(c12)cc3c(n2)ccc(n3)F,GKUPQPHJUDFSNS-UHFFFAOYSA-N,-3.719,238.53484,-34.11113,442.45949,5.47516,-792.13237,-0.15578,-0.09155,-792.16672,-0.16896,-0.10635,1230.980017972,-796.4035,-0.18523,-0.11579
9242,9391,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,GLTJQFMBGDWPMG-UHFFFAOYSA-N,-2.204,315.87984,-30.15815,552.36278,6.37712,-2441.14108,-0.25725,-0.18234,-2441.16948,-0.24768,-0.16718,3070.500491744,-3064.56975,-0.27098,-0.19371
9243,9392,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cccn3,GNKOUJXWMCYEBH-UHFFFAOYSA-N,-2.94,344.44193,-72.38987,593.50026,6.71472,-1701.24172,-0.23687,-0.1773,-1701.30774,-0.25021,-0.17362,3185.487795367,-1817.75599,-0.23954,-0.15391
9244,9393,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)c(cn3)N,GNLUGYSUIMQGOJ-UHFFFAOYSA-N,-3.949,221.19035,-15.14633,417.70881,5.27204,-868.38375,-0.22057,-0.13331,-868.39507,-0.22082,-0.1343,1096.297646982,-2441.15907,-0.26036,-0.18128
9245,9394,Oc1cc(O)cc(c12)cc3c(n2)cc(cn3)O,GNOKNQGZMGRHCA-UHFFFAOYSA-N,-3.289,249.27739,-33.55338,456.40684,5.58963,-947.70616,-0.23414,-0.15672,-947.73427,-0.23443,-0.15271,1397.089814018,-868.38497,-0.22312,-0.13251
9246,9395,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,GNPIZRXYMLQHTB-UHFFFAOYSA-N,-0.954,402.36448,-46.84294,701.78998,7.60343,-3687.9464,-0.28639,-0.20751,-3687.99343,-0.26843,-0.1842,5012.230576552,-967.5338,-0.22213,-0.13569
9247,9396,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,GOWRBKQMOPNJOS-UHFFFAOYSA-N,-1.971,226.3114,-37.44791,421.30122,5.30152,-946.69812,-0.17191,-0.10961,-946.73685,-0.18047,-0.11943,1366.746657488,-1512.88009,-0.23659,-0.173
9248,9397,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,GPWFPCUGTRDUHY-UHFFFAOYSA-N,-1.221,219.3101,-14.05206,413.13869,5.23453,-868.36412,-0.22081,-0.13266,-868.37352,-0.22306,-0.13483,1109.631284022,-1066.67873,-0.22424,-0.13784
9249,9398,c1c(F)c(F)cc(c12)cc3c(n2)cc(F)cn3,GPZVAUHTQWYQKM-UHFFFAOYSA-N,-4.151,225.56731,-40.7372,420.91167,5.29832,-946.72141,-0.1769,-0.10587,-946.76404,-0.18887,-0.11192,1369.363197403,-847.46563,-0.15307,-0.0771
9250,9399,c1cc(F)cc(c12)c(F)c3c(n2)c(F)c(F)cn3,GQCNSKPPQFWCPH-UHFFFAOYSA-N,-4.188,338.56214,-72.37191,578.99049,6.59564,-1701.23213,-0.24191,-0.17495,-1701.29875,-0.25174,-0.17277,3212.381957435,-2441.16372,-0.25842,-0.18301
9251,9400,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,GRHGETLPWBNPKZ-UHFFFAOYSA-N,-2.997,220.58391,-30.88155,413.56032,5.23799,-871.5702,-0.18947,-0.11719,-871.59977,-0.19313,-0.12006,1240.717615939,-792.14303,-0.14918,-0.0963
9252,9401,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)ccn3,GRPWHPWSKJWTFA-UHFFFAOYSA-N,-4.396,425.98387,-44.86007,727.58365,7.81512,-4311.32935,-0.27349,-0.21067,-4311.3745,-0.25933,-0.19065,6245.038798203,-796.41272,-0.19387,-0.10673
9253,9402,c1cc(N)cc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,GRQQNVIHJQENAU-UHFFFAOYSA-N,-3.966,228.59388,-33.84021,423.43879,5.31906,-736.83407,-0.16348,-0.09284,-736.86747,-0.17497,-0.10663,1114.925454829,-3064.5769,-0.2678,-0.21225
9254,9403,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,GRXGSBFWGAUHLE-UHFFFAOYSA-N,-1.239,315.98903,-62.23046,555.23005,6.40065,-1512.84908,-0.24284,-0.17243,-1512.90601,-0.24948,-0.16916,2698.56618122,-1021.89253,-0.17561,-0.10112
9255,9404,Nc1ccc(N)c(c12)cc3c(n2)c(N)c(cn3)N,GSCSBOWJZPLLNP-UHFFFAOYSA-N,-3.684,233.08604,-12.48142,436.18969,5.42371,-1066.67955,-0.22893,-0.14159,-1066.68718,-0.226,-0.13931,1352.470300133,-947.70468,-0.22164,-0.13734
9256,9405,c1c(O)c(O)cc(c12)cc3c(n2)ccc(n3)O,GSKHZKUOVHMHSR-UHFFFAOYSA-N,-3.105,215.30376,-23.28828,405.65916,5.17315,-796.41429,-0.18607,-0.11456,-796.43641,-0.19578,-0.11829,1127.425515292,-967.54866,-0.22803,-0.13572
9257,9406,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,GTOBEDGZAGWUDU-UHFFFAOYSA-N,-1.112,429.14458,-51.40218,718.98834,7.74458,-4311.33955,-0.2799,-0.21505,-4311.39248,-0.26409,-0.1929,6383.203941345,-2441.18744,-0.26674,-0.18209
9258,9407,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,GTQQEUCJPBZHHW-UHFFFAOYSA-N,-3.042,234.17214,-28.88249,431.55656,5.38568,-792.13181,-0.14939,-0.08994,-792.16089,-0.16211,-0.10281,1259.361074186,-681.54263,-0.17385,-0.09708
9259,9408,c1cccc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,GTSBKCBSNXHDRZ-UHFFFAOYSA-N,-2.981,231.14038,-15.48837,427.61507,5.35334,-1066.66131,-0.22004,-0.1397,-1066.67288,-0.21992,-0.13954,1389.584917559,-871.56313,-0.1853,-0.11128
9260,9409,c1c(F)c(F)cc(c12)cc3c(n2)c(F)cc(n3)F,GTSPUIHTRLBMQZ-UHFFFAOYSA-N,-4.276,377.66098,-38.37189,612.81089,6.8732,-3687.93205,-0.25954,-0.19681,-3687.96921,-0.25445,-0.18282,5336.992283109,-947.71314,-0.21984,-0.14184
9261,9410,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,GUMHKQFEZBFAQL-UHFFFAOYSA-N,-1.117,227.68883,-29.67504,422.23649,5.3092,-736.83395,-0.15063,-0.08522,-736.86224,-0.16618,-0.09874,1120.947334831,-868.38489,-0.22191,-0.13143
9262,9411,c1c(N)ccc(c12)cc3c(n2)c(N)ccn3,GUNYYLRWFXJTQI-UHFFFAOYSA-N,-2.753,365.76713,-82.22217,644.20179,7.13082,-1889.6019,-0.23677,-0.16423,-1889.67795,-0.244,-0.16842,3723.59525644,-792.14969,-0.15556,-0.09134
9263,9412,Oc1c(O)c(O)cc(c12)cc3c(n2)cc(cn3)O,GVGFTZUTKAXAKZ-UHFFFAOYSA-N,-2.979,225.7086,-21.38088,418.21763,5.27622,-736.83049,-0.15126,-0.09133,-736.85047,-0.16141,-0.10416,1136.762707458,-2441.17077,-0.25752,-0.18131
9264,9413,c1ccc(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,GVOLFXFVRIUTPV-UHFFFAOYSA-N,-3.178,221.51581,-33.36395,417.26715,5.26841,-871.55807,-0.17346,-0.11094,-871.59162,-0.18466,-0.11861,1234.632937708,-1701.2711,-0.2376,-0.17631
9265,9414,c1cccc(c12)cc3c(n2)c(F)c(F)c(n3)F,GVXZERUBMSGAHX-UHFFFAOYSA-N,-3.838,218.32945,-27.77271,408.4158,5.19577,-681.5267,-0.16969,-0.09938,-681.55239,-0.17817,-0.11162,1000.196699622,-868.39763,-0.22018,-0.13289
9266,9415,Nc1cc(N)c(N)c(c12)cc3c(n2)ccc(n3)N,GWDLGHGSCQCSMI-UHFFFAOYSA-N,-3.659,237.95763,-36.54536,441.35431,5.46609,-792.13086,-0.14486,-0.09396,-792.16871,-0.15987,-0.1086,1230.848189233,-947.72314,-0.23474,-0.15616
9267,9416,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cccn3,GWHIIQXMVARLKY-UHFFFAOYSA-N,-1.22,219.68223,-14.13762,415.2097,5.25153,-868.38024,-0.22066,-0.13093,-868.39057,-0.22307,-0.1341,1121.871491118,-3687.98687,-0.28548,-0.20573
9268,9417,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,GWIXXUYLZKRLIK-UHFFFAOYSA-N,-2.247,356.97788,-37.38922,610.22264,6.85196,-3064.54226,-0.2782,-0.20581,-3064.57918,-0.25981,-0.18473,4091.067480595,-946.7163,-0.17125,-0.10905
9269,9418,Fc1cc(F)cc(c12)cc3c(n2)ccc(n3)F,GXCYVSBENRLKSY-UHFFFAOYSA-N,-3.92,226.41094,-38.50992,423.74294,5.32156,-946.7216,-0.18681,-0.10568,-946.76065,-0.19317,-0.11481,1362.445491821,-868.37776,-0.2203,-0.1323
9270,9419,c1cc(C(=O)O)cc(c12)cc3c(n2)c(ccn3)C(=O)O,GXOAWXKSFWGWIB-UHFFFAOYSA-N,-3.302,292.53352,-33.41341,519.66641,6.10878,-1817.74247,-0.25339,-0.17037,-1817.77526,-0.24,-0.15389,2075.850351415,-946.7382,-0.17649,-0.1052
9271,9420,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,GYHNQABJRXVVQK-UHFFFAOYSA-N,-0.774,210.98615,-24.91862,399.37131,5.12155,-721.23196,-0.19091,-0.11902,-721.25496,-0.19926,-0.12506,992.070040224,-1701.26201,-0.24213,-0.17414
9272,9421,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)cc(cn3)O,GYJIBTUTGQLXJS-UHFFFAOYSA-N,-2.946,227.31992,-13.19685,427.13261,5.34938,-967.52676,-0.22708,-0.13635,-967.53571,-0.22581,-0.13552,1222.662953488,-871.58604,-0.18894,-0.1166
9273,9422,c1c(F)c(F)c(F)c(c12)cc3c(n2)cccn3,GYMFPLVVAHTHMG-UHFFFAOYSA-N,-3.889,230.51635,-32.89407,431.05534,5.38157,-736.83625,-0.15526,-0.08757,-736.86879,-0.16994,-0.10398,1100.448724833,-4311.37739,-0.27303,-0.20868
9274,9423,Oc1cc(O)cc(c12)c(O)c3c(n2)cc(O)c(n3)O,GYVMNCAPOUSCPQ-UHFFFAOYSA-N,-3.013,237.11758,-34.817,438.87704,5.44576,-792.14333,-0.14623,-0.08206,-792.17814,-0.16291,-0.09643,1241.729322194,-736.84823,-0.16351,-0.09292
9275,9424,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,GYXTYHKTSOJNTC-UHFFFAOYSA-N,-2.403,220.79852,-15.10584,417.12132,5.26722,-868.37702,-0.21903,-0.13335,-868.38858,-0.22045,-0.13402,1100.998791298,-1512.87688,-0.2431,-0.17151
9276,9425,Oc1c(O)ccc(c12)cc3c(n2)c(O)cc(n3)O,GZENPONXGBOVJA-UHFFFAOYSA-N,-2.946,224.56175,-43.1183,420.19612,5.29245,-946.71541,-0.1784,-0.10445,-946.76078,-0.19211,-0.11136,1371.254863655,-1066.69574,-0.22832,-0.14089
9277,9426,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,GZOCYGLPVDXXDB-UHFFFAOYSA-N,-0.591,356.61742,-40.07117,602.33242,6.78721,-3064.56694,-0.28144,-0.2013,-3064.60695,-0.26514,-0.17973,4072.337883496,-796.42971,-0.18578,-0.11398
9278,9427,Nc1cc(N)cc(c12)cc3c(n2)c(N)ccn3,GZTNDLURCIGBMQ-UHFFFAOYSA-N,-3.337,237.83951,-39.53745,441.71711,5.46907,-792.13914,-0.15616,-0.0813,-792.18063,-0.17283,-0.09721,1228.929473743,-4311.38559,-0.27879,-0.21314
9279,9428,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,HARXHEZUSQJTKT-UHFFFAOYSA-N,-3.022,417.6338,-43.534,683.75288,7.45541,-4311.31509,-0.28713,-0.22293,-4311.35816,-0.27188,-0.20369,6568.965181983,-792.14854,-0.14932,-0.08978
9280,9429,c1c(F)cc(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,HAVOFTXVLYHHJE-UHFFFAOYSA-N,-4.529,226.19436,-12.57371,424.2548,5.32576,-967.5252,-0.22351,-0.13723,-967.5331,-0.22227,-0.13766,1235.242051116,-1066.67907,-0.21931,-0.13899
9281,9430,Oc1cccc(c12)c(O)c3c(n2)ccc(n3)O,HBNHVMODELSTDN-UHFFFAOYSA-N,-3.369,221.61211,-29.96786,417.10909,5.26712,-871.56292,-0.18183,-0.11088,-871.59242,-0.19124,-0.11698,1228.467230757,-1021.89818,-0.16509,-0.10591
9282,9431,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,HBSGRBINCGSLCI-UHFFFAOYSA-N,-0.728,350.25784,-36.61364,584.42369,6.64023,-3064.53468,-0.26583,-0.19184,-3064.57058,-0.25634,-0.17634,4152.609139106,-3687.97172,-0.25922,-0.19518
9283,9432,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cccn3,HCAKVZBPCJYEQX-UHFFFAOYSA-N,-3.697,342.32439,-74.54732,588.71116,6.67542,-1701.23501,-0.24136,-0.17533,-1701.3038,-0.2506,-0.17082,3165.786332958,-736.84879,-0.15078,-0.08526
9284,9433,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ccn3,HCFOCEUPWXQZOS-UHFFFAOYSA-N,-4.309,367.66882,-45.57673,626.07416,6.98205,-3064.56598,-0.2751,-0.19366,-3064.61116,-0.26012,-0.17318,3930.731048568,-1889.63403,-0.23636,-0.16352
9285,9434,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,HCLDSQPFBKJNSX-UHFFFAOYSA-N,-3.023,232.85441,-13.74655,431.57773,5.38586,-1066.6607,-0.22314,-0.14275,-1066.6701,-0.22167,-0.14078,1364.293785129,-736.84467,-0.15132,-0.09142
9286,9435,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,HCLGUYHKJMVDOU-UHFFFAOYSA-N,-0.766,220.10893,-14.95206,414.8518,5.24859,-868.36173,-0.21999,-0.13223,-868.37275,-0.22196,-0.13405,1110.568970956,-871.57428,-0.17328,-0.11043
9287,9436,Nc1cccc(c12)c(N)c3c(n2)cc(cn3)N,HCUPCQXACLCKHR-UHFFFAOYSA-N,-3.428,315.63165,-62.02571,556.27657,6.40924,-1512.8507,-0.22889,-0.17357,-1512.90728,-0.24346,-0.17137,2730.724941631,-681.53947,-0.16964,-0.09947
9288,9437,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,HCUQSHLMVGAZLO-UHFFFAOYSA-N,-2.309,227.07274,-39.43815,424.40934,5.32703,-946.71561,-0.18089,-0.10605,-946.75638,-0.1914,-0.11496,1364.973669961,-792.14814,-0.14485,-0.09394
9289,9438,Nc1ccc(N)c(c12)c(N)c3c(n2)cccn3,HCXVCIGLBVOSTA-UHFFFAOYSA-N,-3.378,215.24716,-25.86355,405.60543,5.17271,-796.41299,-0.19694,-0.11979,-796.43687,-0.20097,-0.12217,1121.293314038,-946.73184,-0.18335,-0.09803
9290,9439,Oc1ccc(O)c(c12)cc3c(n2)cc(O)c(n3)O,HDAIAIFOACLMDF-UHFFFAOYSA-N,-3.062,224.84526,-15.23058,420.56735,5.2955,-967.52001,-0.22108,-0.13508,-967.53128,-0.22289,-0.13686,1248.288626117,-868.39492,-0.22014,-0.13039
9291,9440,c1ccc(N)c(c12)cc3c(n2)c(N)ccn3,HDLJJWMVVJYIDM-UHFFFAOYSA-N,-2.704,220.44025,-34.06908,413.05944,5.23388,-871.56534,-0.18238,-0.117,-871.59875,-0.18747,-0.12164,1246.484917791,-3064.57647,-0.27727,-0.20436
9292,9441,Nc1c(N)cc(N)c(c12)cc3c(n2)ccc(n3)N,HEDBZBQHNJVFBB-UHFFFAOYSA-N,-3.655,231.85063,-13.16069,433.49725,5.40161,-1066.68081,-0.22664,-0.13979,-1066.68936,-0.2246,-0.1381,1362.047023287,-946.73856,-0.1862,-0.10511
9293,9442,c1c(O)c(O)cc(c12)c(O)c3c(n2)cc(O)c(n3)O,HELMOJLONUISQS-UHFFFAOYSA-N,-2.972,220.52978,-33.70731,413.4765,5.23731,-871.54985,-0.18836,-0.1089,-871.58429,-0.19437,-0.11847,1241.842883617,-1817.76521,-0.25268,-0.16957
9294,9443,c1cccc(c12)c(F)c3c(n2)c(F)cc(n3)F,HEOXXZSPYOOIFK-UHFFFAOYSA-N,-3.647,402.91491,-49.08632,664.70666,7.2991,-3687.95974,-0.281,-0.20829,-3688.00942,-0.26428,-0.18619,5112.699956798,-721.24633,-0.19065,-0.11862
9295,9444,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,HEWPIDCFIWUHLX-UHFFFAOYSA-N,-0.96,226.45646,-14.39178,426.06146,5.34059,-967.53256,-0.22654,-0.13543,-967.54266,-0.22649,-0.135,1226.211439179,-967.54153,-0.2267,-0.13584
9296,9445,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)cc(n3)O,HGAQSQSSRVSVNS-UHFFFAOYSA-N,-3.031,420.89495,-43.17373,681.65825,7.43822,-4311.33824,-0.28003,-0.21208,-4311.38063,-0.26813,-0.1952,6376.010418275,-736.85126,-0.15548,-0.08774
9297,9446,O=S(=O)(O)c1cccc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,HGHUAGMJXLAOHH-UHFFFAOYSA-N,-1.988,253.0354,-44.12294,458.32134,5.60534,-902.74359,-0.14885,-0.07585,-902.78876,-0.16413,-0.09156,1510.387385338,-792.16034,-0.14628,-0.08212
9298,9447,Oc1cccc(c12)cc3c(n2)cc(cn3)O,HHGKICQKRPHDKU-UHFFFAOYSA-N,-3.121,239.35469,-13.30513,442.36311,5.47437,-1165.81994,-0.22951,-0.1459,-1165.82853,-0.2256,-0.14162,1498.297020496,-868.39163,-0.21868,-0.133
9299,9448,c1c(F)ccc(c12)cc3c(n2)c(F)c(F)c(n3)F,HHYBQQBRHZIGQJ-UHFFFAOYSA-N,-4.188,239.08466,-13.03187,445.78821,5.50248,-1165.82345,-0.23151,-0.1435,-1165.83185,-0.22729,-0.13964,1492.953796946,-946.73333,-0.17809,-0.10383
9300,9449,Nc1cc(N)cc(c12)cc3c(n2)ccc(n3)N,HIOHKYHFDFNTPT-UHFFFAOYSA-N,-3.339,247.21414,-27.31141,457.08004,5.59515,-1194.32692,-0.2258,-0.13899,-1194.35125,-0.23054,-0.13901,1345.368587759,-3064.60086,-0.28019,-0.19978
9301,9450,Nc1c(N)ccc(c12)c(N)c3c(n2)ccc(n3)N,HIRRFMVGJQQXIT-UHFFFAOYSA-N,-3.682,348.16304,-32.25835,588.58565,6.67439,-3064.53076,-0.25702,-0.19462,-3064.56136,-0.24869,-0.18031,4095.666846134,-792.15596,-0.15609,-0.08131
9302,9451,Fc1c(F)ccc(c12)cc3c(n2)ccc(n3)F,HIWKOWHWCXYIEF-UHFFFAOYSA-N,-3.84,236.12561,-28.64807,436.2862,5.4245,-792.14042,-0.14577,-0.08373,-792.17063,-0.16062,-0.09779,1253.004988318,-4311.36007,-0.2862,-0.22123
9303,9452,c1c(O)cc(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,HJIABSVEXZGBLU-UHFFFAOYSA-N,-3.012,317.51748,-64.71432,555.57923,6.40351,-1512.84956,-0.23958,-0.16921,-1512.90945,-0.24581,-0.16548,2694.591891156,-967.54025,-0.22309,-0.13667
9304,9453,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,HJNDQVQVZBWCNF-UHFFFAOYSA-N,-0.862,259.32492,-45.5167,466.22209,5.67018,-958.03563,-0.14019,-0.07725,-958.08205,-0.15419,-0.09172,1662.481224624,-871.57888,-0.18151,-0.11036
9305,9454,c1cc(N)cc(c12)c(N)c3c(n2)cc(N)c(n3)N,HJSSJQZYCHBERD-UHFFFAOYSA-N,-3.629,275.30216,-44.26142,498.23636,5.93291,-1136.09662,-0.23174,-0.16652,-1136.13563,-0.24289,-0.15936,1750.790570591,-3064.56896,-0.26579,-0.19048
9306,9455,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,HJVIUIXMNRIHRD-UHFFFAOYSA-N,-0.723,220.69814,-31.61146,415.01276,5.24991,-871.57438,-0.19171,-0.10647,-871.60586,-0.19924,-0.113,1243.327038022,-1701.26416,-0.24139,-0.17452
9307,9456,c1ccc(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,HKFTUQURHBLROS-UHFFFAOYSA-N,-4.123,342.70528,-71.49369,592.152,6.70366,-1701.23933,-0.24525,-0.17576,-1701.30414,-0.2519,-0.17362,3170.988999874,-3064.60039,-0.27416,-0.19226
9308,9457,Oc1c(O)ccc(c12)cc3c(n2)cc(O)c(n3)O,HKJSZZSOOSXUDY-UHFFFAOYSA-N,-2.995,296.29659,-53.5479,530.80611,6.2002,-1324.46581,-0.23109,-0.15381,-1324.51394,-0.24246,-0.15746,2184.682797312,-1066.67956,-0.2224,-0.14194
9309,9458,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cccn3,HKLGODUENPJCMR-UHFFFAOYSA-N,-1.034,318.09916,-34.89767,565.62823,6.48598,-2441.13011,-0.25111,-0.17906,-2441.16353,-0.2483,-0.16944,3041.542187023,-868.37475,-0.2195,-0.13189
9310,9459,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,HKTGGNPSGDRARU-UHFFFAOYSA-N,-2.386,221.09167,-13.65971,417.72318,5.27216,-868.3819,-0.22379,-0.13258,-868.39129,-0.22396,-0.13308,1088.996821507,-1512.87871,-0.22983,-0.17259
9311,9460,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,HKTSBWHGWPQPFM-UHFFFAOYSA-N,-0.737,255.36872,-43.04242,467.74379,5.68267,-902.73244,-0.15216,-0.08371,-902.77654,-0.16742,-0.09894,1488.386913559,-946.73382,-0.18044,-0.10542
9312,9461,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)c(F)cn3,HKZMPWIFXLFVQZ-UHFFFAOYSA-N,-4.425,300.68105,-52.79123,534.64919,6.23174,-1324.4768,-0.23837,-0.17186,-1324.52401,-0.24173,-0.16855,2196.613198822,-796.42831,-0.19657,-0.11921
9313,9462,Fc1c(F)c(F)cc(c12)cc3c(n2)cccn3,HLEYHPCOLRPYSU-UHFFFAOYSA-N,-3.871,221.11079,-39.24867,416.74898,5.26416,-871.55665,-0.1842,-0.10269,-871.59708,-0.19627,-0.11224,1233.615605573,-967.53682,-0.22043,-0.13441
9314,9463,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,HLVXVIVTDVVVPL-UHFFFAOYSA-N,-2.935,339.60935,-43.69689,596.51998,6.7395,-2441.14622,-0.26793,-0.18449,-2441.19059,-0.24668,-0.16675,2874.579355355,-871.5818,-0.18198,-0.11643
9315,9464,Oc1cc(O)cc(c12)cc3c(n2)c(O)c(O)c(n3)O,HNEDTBSOGNDTIA-UHFFFAOYSA-N,-2.93,225.63839,-34.06011,419.95642,5.29048,-946.72538,-0.17995,-0.10332,-946.76108,-0.19252,-0.11068,1392.211749029,-1066.6981,-0.22607,-0.13907
9316,9465,Oc1cccc(c12)cc3c(n2)c(O)cc(n3)O,HPUUPESXQOWDFI-UHFFFAOYSA-N,-3.046,290.80696,-54.28109,511.93945,6.04537,-1324.46692,-0.22742,-0.1652,-1324.51822,-0.24353,-0.16074,2256.314921426,-871.56592,-0.18787,-0.10844
9317,9466,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ccn3,HQKWAAHPUUSIFB-UHFFFAOYSA-N,-4.076,214.68873,-26.09099,401.70326,5.14069,-796.39775,-0.19233,-0.1203,-796.42234,-0.19528,-0.12356,1124.017808478,-3687.99952,-0.27974,-0.20654
9318,9467,Oc1ccc(O)c(c12)cc3c(n2)c(O)cc(n3)O,HQWLGFXABWEQTK-UHFFFAOYSA-N,-2.976,208.09174,-18.6276,394.12766,5.07851,-721.23967,-0.18757,-0.11807,-721.25666,-0.19782,-0.12262,1017.681660588,-967.54848,-0.22597,-0.13489
9319,9468,c1c(F)cc(F)c(c12)c(F)c3c(n2)cc(F)c(n3)F,HRFPBARKCUUVHU-UHFFFAOYSA-N,-4.512,228.31193,-27.81727,426.73962,5.34615,-736.83625,-0.17517,-0.09543,-736.86405,-0.18513,-0.1081,1115.510372671,-4311.38529,-0.27912,-0.21028
9320,9469,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)ccn3,HRZBOAASYGJZEZ-UHFFFAOYSA-N,-2.956,226.80066,-37.19859,424.98921,5.33179,-946.71469,-0.17073,-0.10808,-946.75304,-0.18109,-0.11627,1359.709917167,-902.76432,-0.14866,-0.07566
9321,9470,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,HSIAEXJGDGZAFG-UHFFFAOYSA-N,-0.512,328.43769,-36.08441,563.18068,6.4659,-2441.13453,-0.26562,-0.1883,-2441.17014,-0.2446,-0.17215,3042.055490549,-1165.83855,-0.22867,-0.14506
9322,9471,c1c(F)c(F)cc(c12)c(F)c3c(n2)ccc(n3)F,HSTDYKVDNMRITO-UHFFFAOYSA-N,-4.242,246.87226,-41.24002,453.16306,5.563,-847.44407,-0.15516,-0.08221,-847.48715,-0.17006,-0.09798,1359.945147456,-1165.84165,-0.23078,-0.1427
9323,9472,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,HTOFDJXHGHKIET-UHFFFAOYSA-N,-0.711,207.4982,-15.52991,396.03194,5.09414,-670.0695,-0.21351,-0.1243,-670.0809,-0.21886,-0.13018,870.98908968,-1194.34332,-0.2263,-0.13862
9324,9473,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)c(cn3)N,HTRAYPFKCDYADF-UHFFFAOYSA-N,-3.993,319.88012,-65.96051,565.23043,6.48272,-1512.85258,-0.23662,-0.17139,-1512.9143,-0.24893,-0.16489,2625.436800159,-3064.5673,-0.25692,-0.19332
9325,9474,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)cc(n3)F,HUIKBMJKBJAPLO-UHFFFAOYSA-N,-4.976,222.24329,-27.96339,411.92409,5.22457,-946.7229,-0.17482,-0.11688,-946.75115,-0.18032,-0.11771,1402.159643315,-792.15668,-0.14587,-0.08375
9326,9475,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cc(F)c(n3)F,HWYPTHHPGCYXEV-UHFFFAOYSA-N,-4.946,220.96189,-35.51161,413.01973,5.23356,-871.54718,-0.18775,-0.10848,-871.58374,-0.19453,-0.11799,1245.484050604,-1512.87549,-0.23994,-0.16853
9327,9476,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cccn3,HXNPNVVNWOUTNF-UHFFFAOYSA-N,-3.341,225.74989,-38.0044,421.45593,5.30279,-946.72228,-0.17881,-0.11424,-946.76052,-0.18332,-0.11942,1372.875560558,-958.0569,-0.13998,-0.077
9328,9477,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,HXQSAXBHJLLSDJ-UHFFFAOYSA-N,-0.954,246.93671,-42.16572,455.27233,5.58032,-847.43236,-0.14147,-0.08611,-847.47669,-0.15886,-0.10154,1353.843970881,-1021.90229,-0.17742,-0.10404
9329,9478,Nc1ccc(N)c(c12)c(N)c3c(n2)ccc(n3)N,HXWBAHUQCILNEL-UHFFFAOYSA-N,-3.679,360.61677,-82.24735,647.84876,7.16075,-1889.60667,-0.244,-0.17799,-1889.68228,-0.25248,-0.17479,3742.153600871,-1136.1184,-0.23268,-0.16574
9330,9479,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,HYTXFZQENZLJCB-UHFFFAOYSA-N,-2.889,317.21994,-65.20517,559.40656,6.43492,-1512.85054,-0.2408,-0.17093,-1512.91045,-0.24867,-0.16704,2688.345673412,-871.59108,-0.19117,-0.1059
9331,9480,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,HZBLRCLPTZPLBP-UHFFFAOYSA-N,-4.141,363.1639,-39.96212,616.51768,6.90362,-3064.54186,-0.26911,-0.19891,-3064.58124,-0.25325,-0.1804,3939.772568151,-1701.26819,-0.24546,-0.17504
9332,9481,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,HZEQZXMLXGVKFH-UHFFFAOYSA-N,-3.032,417.34435,-46.06861,719.63366,7.74987,-4311.34145,-0.28937,-0.22287,-4311.38885,-0.27143,-0.19731,6416.412941436,-1324.4897,-0.23142,-0.15328
9333,9482,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cc(cn3)C(=O)O,HZTGWXVGVLNZQW-UHFFFAOYSA-N,-2.888,232.75964,-13.05128,435.47243,5.41782,-1066.67658,-0.22844,-0.13927,-1066.68494,-0.22605,-0.13803,1365.288517394,-2441.15825,-0.25115,-0.17824
9334,9483,c1c(O)ccc(c12)c(O)c3c(n2)c(O)cc(n3)O,HZVFFSMTJQNUQV-UHFFFAOYSA-N,-2.99,246.1556,-32.13428,449.83018,5.53565,-947.70269,-0.2312,-0.15538,-947.72942,-0.23648,-0.15334,1424.883301577,-868.39619,-0.22349,-0.13219
9335,9484,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,IAJYETGDEQRKFR-UHFFFAOYSA-N,-2.415,227.08974,-14.11457,426.2097,5.3418,-967.51486,-0.22407,-0.13742,-967.52476,-0.22318,-0.13657,1220.708544201,-902.75521,-0.15182,-0.08326
9336,9485,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,IBDLWXDWQXVZDZ-UHFFFAOYSA-N,-3.025,245.38668,-43.13735,450.30284,5.53953,-847.4257,-0.15725,-0.08727,-847.46996,-0.17054,-0.10337,1357.444917937,-1324.49941,-0.23884,-0.17105
9337,9486,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,ICHWHKZAHQIRMH-UHFFFAOYSA-N,-1.099,269.31082,-42.74997,479.76143,5.78129,-1136.07828,-0.22019,-0.16098,-1136.11775,-0.23786,-0.1579,1847.650447527,-871.5733,-0.18385,-0.1023
9338,9487,c1c(F)ccc(c12)cc3c(n2)cc(F)c(n3)F,ICTRBUJKMWPHTR-UHFFFAOYSA-N,-3.992,226.49291,-13.71442,424.9765,5.33168,-967.5176,-0.21996,-0.13888,-967.52702,-0.22022,-0.13845,1226.371344278,-2441.17486,-0.26691,-0.18339
9339,9488,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cc(N)c(n3)N,IEQTVJVMLJPDSN-UHFFFAOYSA-N,-3.997,246.47372,-42.32758,450.30537,5.53955,-847.45487,-0.14596,-0.07066,-847.49828,-0.16362,-0.08779,1374.509804439,-946.74307,-0.17965,-0.10267
9340,9489,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,IEVSXPVAAPQGJB-UHFFFAOYSA-N,-3.14,286.8301,-48.5126,509.80879,6.02788,-1324.46304,-0.23818,-0.1726,-1324.50703,-0.24824,-0.16816,2299.192199334,-1324.48915,-0.22767,-0.16461
9341,9490,c1cc(O)cc(c12)c(O)c3c(n2)cc(O)c(n3)O,IFYYJZHDNMJRKI-UHFFFAOYSA-N,-2.928,296.62442,-36.42213,534.11438,6.22735,-1817.73672,-0.24671,-0.15974,-1817.77184,-0.2369,-0.15142,1999.088980494,-796.41341,-0.1918,-0.11973
9342,9491,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,IGEUYOFUFXPFHY-UHFFFAOYSA-N,-1.095,216.70185,-36.85319,409.64912,5.2059,-796.37888,-0.18199,-0.10968,-796.41575,-0.19109,-0.12277,1102.332967205,-721.25308,-0.18734,-0.11769
9343,9492,Oc1cccc(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,IGPRBYBKIADEGK-UHFFFAOYSA-N,-2.723,226.68875,-37.54358,425.26336,5.33404,-946.71349,-0.16819,-0.10846,-946.75212,-0.17901,-0.11709,1359.724608185,-736.85309,-0.17487,-0.09533
9344,9493,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(ccn3)C(=O)O,IHCRJVGLAYHYBG-UHFFFAOYSA-N,-3.044,210.88963,-20.64572,400.39979,5.12999,-721.25386,-0.20484,-0.11628,-721.2717,-0.21143,-0.1216,996.689539,-946.73245,-0.1703,-0.10744
9345,9494,Oc1c(O)ccc(c12)cc3c(n2)c(O)ccn3,IIDXMDKWGKXJKG-UHFFFAOYSA-N,-3.111,361.64235,-80.76763,628.90463,7.00528,-1889.61154,-0.24253,-0.1775,-1889.68658,-0.25357,-0.17717,3757.973047804,-2441.16359,-0.26476,-0.18717
9346,9495,c1ccc(O)c(c12)c(O)c3c(n2)cccn3,IITZCZDZPYSCQU-UHFFFAOYSA-N,-3.126,232.51997,-12.94159,432.27831,5.39161,-1066.6721,-0.22515,-0.13919,-1066.68087,-0.2229,-0.13856,1381.20821596,-847.46413,-0.15503,-0.08214
9347,9496,c1cccc(c12)cc3c(n2)c(N)c(N)c(n3)N,IJIRZVWJNKVWBO-UHFFFAOYSA-N,-3.336,218.6264,-25.29641,408.77729,5.19874,-681.51444,-0.1436,-0.10707,-681.53622,-0.15241,-0.11943,1000.650873239,-670.08084,-0.21327,-0.12414
9348,9497,Oc1c(O)cc(O)c(c12)cc3c(n2)cc(O)c(n3)O,IJVMBBMBLGBVNO-UHFFFAOYSA-N,-3.105,219.0077,-24.90656,410.95171,5.21659,-681.52459,-0.17641,-0.10445,-681.54816,-0.18554,-0.11598,996.180949773,-1512.87949,-0.23699,-0.17058
9349,9498,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,IJWWRGVLADCPBQ-UHFFFAOYSA-N,-1.167,220.1078,-30.52324,412.94311,5.23293,-871.55988,-0.19077,-0.1073,-871.59024,-0.19904,-0.11427,1244.326174927,-946.74044,-0.17422,-0.11611
9350,9499,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)cc(n3)N,ILIGTWQYSXGGBR-UHFFFAOYSA-N,-3.959,343.78233,-73.85585,596.62311,6.74035,-1701.23477,-0.23856,-0.17641,-1701.30422,-0.25187,-0.17143,3148.45651713,-871.5628,-0.18733,-0.10809
9351,9500,c1cc(F)cc(c12)cc3c(n2)cccn3,ILQATQFCUQMXMB-UHFFFAOYSA-N,-3.641,231.51877,-14.95478,431.45299,5.38483,-1066.67368,-0.22124,-0.1403,-1066.68475,-0.22026,-0.13875,1377.580092159,-946.73945,-0.17822,-0.11356
9352,9501,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,ILUSBKCWHHATJL-UHFFFAOYSA-N,-2.922,350.61822,-35.61998,583.94029,6.63627,-3064.52857,-0.26864,-0.20223,-3064.56463,-0.25309,-0.18629,4209.118658212,-847.45271,-0.14147,-0.08596
9353,9502,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ccn3,ILZDABMXSIRMGL-UHFFFAOYSA-N,-2.829,245.11666,-40.40457,447.50349,5.51656,-847.44206,-0.14734,-0.07844,-847.48374,-0.1623,-0.09439,1375.586729973,-1889.63879,-0.24409,-0.17709
9354,9503,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)ccn3,IMDCBBWBWYTEMD-UHFFFAOYSA-N,-2.92,385.60326,-38.29334,668.04914,7.32653,-3687.95573,-0.27246,-0.20554,-3687.99226,-0.25799,-0.18558,5114.039381746,-1512.87748,-0.24118,-0.17018
9355,9504,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)cc(n3)O,IMICLUKLLKUWEG-UHFFFAOYSA-N,-3.043,228.9696,-38.94184,429.12933,5.36577,-736.81946,-0.16402,-0.09244,-736.86006,-0.17931,-0.1094,1096.510450236,-3064.57805,-0.26876,-0.19739
9356,9505,Nc1c(N)cc(N)c(c12)cc3c(n2)cc(N)c(n3)N,IMYPHPDPUPBQBV-UHFFFAOYSA-N,-3.967,336.62356,-48.0199,592.69054,6.70808,-2441.14106,-0.25074,-0.16953,-2441.18827,-0.2518,-0.16068,2845.842339535,-4311.38769,-0.28805,-0.22091
9357,9506,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,INBDVMJOLAVHPT-UHFFFAOYSA-N,-2.312,296.7584,-53.91793,531.57526,6.20652,-1324.47518,-0.24117,-0.16855,-1324.52311,-0.2479,-0.16566,2195.021255436,-1066.69335,-0.22785,-0.13861
9358,9507,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,INCXZKIDYWPWND-UHFFFAOYSA-N,-2.965,227.4857,-14.53035,424.47209,5.32754,-967.51509,-0.222,-0.13816,-967.52553,-0.22099,-0.13784,1227.570953141,-947.71952,-0.23189,-0.15488
9359,9508,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,INFSRDQSQFLKQC-UHFFFAOYSA-N,-0.983,221.25204,-33.62725,415.92223,5.25738,-871.56329,-0.18724,-0.11009,-871.59667,-0.19268,-0.1187,1235.560238347,-967.52947,-0.2235,-0.13694
9360,9509,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,INUFDSVTDWTFLC-UHFFFAOYSA-N,-0.729,262.512,-47.59126,472.80314,5.72419,-958.05316,-0.14615,-0.06981,-958.10315,-0.16279,-0.08583,1646.788584319,-847.44634,-0.15697,-0.08704
9361,9510,c1cc(F)cc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,IOVJKEJEPBGNNI-UHFFFAOYSA-N,-4.495,298.13278,-51.99318,523.55607,6.14071,-1324.47715,-0.22815,-0.17041,-1324.52355,-0.24152,-0.16828,2210.485844133,-1136.09994,-0.22141,-0.16029
9362,9511,c1ccc(C(=O)O)c(c12)cc3c(n2)c(ccn3)C(=O)O,IPMQBRJWQRRRNV-UHFFFAOYSA-N,-2.995,315.98346,-61.31702,552.98749,6.38224,-1512.8388,-0.23101,-0.15781,-1512.89527,-0.23934,-0.16304,2716.73290844,-967.53391,-0.21934,-0.1383
9363,9512,Fc1c(F)c(F)cc(c12)cc3c(n2)cc(F)cn3,IPNKZWXMSXMQHE-UHFFFAOYSA-N,-4.186,210.53375,-21.6182,398.16812,5.11167,-721.2348,-0.19794,-0.11761,-721.25403,-0.20554,-0.12381,998.646961502,-847.47309,-0.14588,-0.07071
9364,9513,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)c(cn3)N,IPYGOGLXMPTKRO-UHFFFAOYSA-N,-3.956,217.78146,-28.00564,410.34102,5.21157,-681.51454,-0.16976,-0.10836,-681.541,-0.17604,-0.12132,993.487704434,-1324.48587,-0.23892,-0.17171
9365,9514,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,IQJGIQYOYQALNM-UHFFFAOYSA-N,-2.856,220.8599,-15.70844,413.95166,5.24121,-868.37015,-0.21887,-0.13302,-868.38211,-0.22024,-0.13517,1109.32224794,-1817.75946,-0.24607,-0.15916
9366,9515,Fc1c(F)cc(F)c(c12)cc3c(n2)cc(F)cn3,IRRNHWFKOCBLET-UHFFFAOYSA-N,-4.121,247.31764,-35.46776,455.67823,5.58365,-947.68959,-0.22334,-0.14858,-947.72071,-0.23447,-0.14662,1402.743721868,-796.3935,-0.18165,-0.10946
9367,9516,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)cc(n3)N,IRTXDXHHAYFXEH-UHFFFAOYSA-N,-3.972,220.80783,-31.8481,417.34611,5.26906,-681.51608,-0.16781,-0.09761,-681.54748,-0.17855,-0.11371,975.159114814,-946.7309,-0.16775,-0.10784
9368,9517,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cccn3,IRUYIPPILZNQIV-UHFFFAOYSA-N,-3.077,226.50719,-13.51492,424.64965,5.329,-967.52013,-0.22419,-0.13803,-967.52915,-0.22411,-0.13816,1224.81727793,-721.26634,-0.2045,-0.11594
9369,9518,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,ISBKQWRSEVJHTO-UHFFFAOYSA-N,-2.367,227.81648,-31.69595,425.03086,5.33213,-736.83868,-0.1667,-0.08585,-736.87109,-0.18215,-0.0986,1117.09074724,-1889.64405,-0.24274,-0.17656
9370,9519,c1cc(O)c(O)c(c12)cc3c(n2)cc(cn3)O,ISDDGFAFFAZYEC-UHFFFAOYSA-N,-3.084,205.65775,-22.4493,392.36957,5.06409,-646.06921,-0.19577,-0.1155,-646.0898,-0.20342,-0.12684,883.698977397,-1066.68891,-0.22458,-0.13852
9371,9520,Oc1cc(O)c(O)c(c12)cc3c(n2)cc(O)c(n3)O,ISJMPHGHGBOFNH-UHFFFAOYSA-N,-3.05,215.62414,-29.12245,405.69906,5.17348,-796.39005,-0.19202,-0.11343,-796.41844,-0.19895,-0.12233,1118.04617548,-681.52645,-0.14362,-0.1071
9372,9521,c1cccc(c12)cc3c(n2)c(O)cc(n3)O,ISTFLTZVUXRHEB-UHFFFAOYSA-N,-3.046,317.18202,-61.96336,557.30305,6.41766,-1512.83897,-0.23239,-0.15781,-1512.89536,-0.24139,-0.16122,2694.526380311,-681.53899,-0.17608,-0.10429
9373,9522,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,IUEQADJXLQXOOQ-UHFFFAOYSA-N,-2.29,217.94531,-15.42986,409.10785,5.20145,-868.36615,-0.21541,-0.13057,-868.37796,-0.21909,-0.13499,1132.745082929,-871.57659,-0.19031,-0.10676
9374,9523,Fc1cccc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,IUMMSDWSOWEPTJ-UHFFFAOYSA-N,-4.352,250.51931,-36.02515,460.28183,5.62143,-947.70282,-0.22627,-0.15607,-947.73448,-0.23477,-0.15103,1400.577641862,-1701.264,-0.23879,-0.1755
9375,9524,Nc1ccc(N)c(c12)cc3c(n2)cccn3,IWVFUMKDXNMPTK-UHFFFAOYSA-N,-2.709,251.76986,-42.84143,457.70677,5.60029,-902.73406,-0.14711,-0.07696,-902.77845,-0.16163,-0.09284,1510.123432465,-1066.69134,-0.22056,-0.1396
9376,9525,c1cccc(c12)cc3c(n2)c(N)c(cn3)N,IXHKVXHUZOWVPH-UHFFFAOYSA-N,-2.648,213.44858,-14.36108,405.25957,5.16987,-769.23288,-0.21582,-0.12952,-769.24299,-0.2189,-0.13321,986.96702455,-3064.5642,-0.26806,-0.20065
9377,9526,c1c(O)ccc(c12)c(O)c3c(n2)c(O)c(cn3)O,IYQXKOSWADIXDD-UHFFFAOYSA-N,-3.005,225.67224,-32.79433,421.40311,5.30236,-946.7283,-0.18082,-0.10811,-946.76124,-0.18972,-0.11362,1375.677062361,-847.4616,-0.14717,-0.07827
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9379,9528,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)ccc(n3)F,IZBXPMPIRAAIPR-UHFFFAOYSA-N,-4.386,391.42338,-39.11631,668.91598,7.33364,-3687.93566,-0.26681,-0.20223,-3687.97381,-0.25497,-0.18427,5051.574893028,-736.83548,-0.16404,-0.09243
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9382,9531,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,IZZWSIUSAWAIKR-UHFFFAOYSA-N,-0.666,227.46354,-29.84125,422.66626,5.31272,-736.83932,-0.15876,-0.08276,-736.86932,-0.17185,-0.09622,1120.707043745,-967.53245,-0.22142,-0.13754
9383,9532,c1c(N)cc(N)c(c12)cc3c(n2)cc(cn3)N,JABYFSDVPGDMJK-UHFFFAOYSA-N,-3.347,237.41458,-13.28433,440.7035,5.46075,-1165.80417,-0.22595,-0.14442,-1165.81284,-0.22354,-0.1414,1512.404583704,-871.5795,-0.18672,-0.10963
9384,9533,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,JBGNYVAFFKNCES-UHFFFAOYSA-N,-1.104,244.08564,-39.03073,444.60118,5.49274,-847.44285,-0.14969,-0.07837,-847.48219,-0.16473,-0.09264,1380.022329969,-958.07492,-0.14607,-0.06966
9385,9534,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,JBNXRFDPYTYVSJ-UHFFFAOYSA-N,-3.081,296.00354,-52.71429,527.76185,6.17522,-1324.47773,-0.23474,-0.17012,-1324.52516,-0.24725,-0.16496,2194.433205193,-1324.5017,-0.2288,-0.16971
9386,9535,Fc1cc(F)cc(c12)cc3c(n2)c(F)c(F)cn3,JBOJDQVUHVXFNA-UHFFFAOYSA-N,-4.204,215.72661,-33.23653,406.61517,5.181,-796.3918,-0.1917,-0.11229,-796.42606,-0.19897,-0.12118,1114.212992803,-1512.86566,-0.23068,-0.15717
9387,9536,c1cc(O)c(O)c(c12)cc3c(n2)c(O)cc(n3)O,JCJRQENDKFFQTC-UHFFFAOYSA-N,-3.013,260.79786,-46.92573,469.41618,5.69639,-958.04768,-0.13734,-0.0712,-958.09551,-0.15332,-0.08647,1661.720298873,-721.24849,-0.19748,-0.11725
9388,9537,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,JDPXOHGYNAVWRT-UHFFFAOYSA-N,-4.113,219.53055,-31.26186,415.10238,5.25065,-681.52626,-0.16428,-0.09749,-681.55563,-0.17604,-0.11209,988.696980508,-681.52822,-0.16955,-0.10835
9389,9538,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,JDXFDRJUHWTYNH-UHFFFAOYSA-N,-3.112,345.39416,-33.05926,572.35466,6.54118,-3064.51422,-0.24384,-0.18116,-3064.54533,-0.24153,-0.17306,4227.470149291,-868.38523,-0.21842,-0.13261
9390,9539,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,JEYUICGVJBWPRI-UHFFFAOYSA-N,-2.947,214.66572,-24.30744,403.62825,5.15648,-796.40096,-0.18278,-0.11599,-796.42451,-0.19212,-0.12075,1127.530201167,-947.7085,-0.22437,-0.14797
9391,9540,c1cccc(c12)cc3c(n2)c(O)c(cn3)O,JFLZQTJIIPDDBJ-UHFFFAOYSA-N,-2.892,289.13915,-50.51705,509.84333,6.02817,-1324.46374,-0.23827,-0.16516,-1324.50951,-0.24131,-0.16291,2286.117304604,-681.53062,-0.16767,-0.09766
9392,9541,c1cc(N)c(N)c(c12)cc3c(n2)cccn3,JHHHQHYLUNJTIH-UHFFFAOYSA-N,-2.701,210.58416,-23.38299,401.21881,5.13671,-626.21665,-0.18653,-0.10805,-626.23866,-0.19457,-0.12026,872.49817222,-967.53623,-0.22354,-0.13734
9393,9542,Fc1cc(F)cc(c12)cc3c(n2)c(F)ccn3,JHMFIQLQWWHSCG-UHFFFAOYSA-N,-3.679,227.52887,-30.82857,420.85834,5.29789,-736.83334,-0.164,-0.09778,-736.86361,-0.1731,-0.10976,1120.119943977,-736.85424,-0.1667,-0.08586
9394,9543,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cccn3,JHYRAGBECLDFNO-UHFFFAOYSA-N,-3.035,237.84917,-12.68317,441.99782,5.47137,-1165.82236,-0.23044,-0.14309,-1165.83018,-0.2266,-0.13945,1497.578989914,-646.08016,-0.19564,-0.11544
9395,9544,c1cc(N)cc(c12)cc3c(n2)cc(cn3)N,JJWXXHSQAZWCPU-UHFFFAOYSA-N,-2.168,292.59291,-52.0589,518.79929,6.10167,-1324.46814,-0.23417,-0.16861,-1324.51521,-0.24622,-0.1647,2245.660188564,-796.40546,-0.19158,-0.11299
9396,9545,c1c(F)cc(F)c(c12)cc3c(n2)c(F)c(F)cn3,JKBBMOAGVBVDLZ-UHFFFAOYSA-N,-4.148,206.358,-23.69799,394.0546,5.07791,-646.0696,-0.20357,-0.11537,-646.09081,-0.21224,-0.12498,873.036870309,-1512.86673,-0.23191,-0.15716
9397,9546,c1cccc(c12)c(N)c3c(n2)cc(N)c(n3)N,JKJYPMNYDFZGMD-UHFFFAOYSA-N,-3.36,237.74853,-38.50098,437.47549,5.43426,-792.13127,-0.15664,-0.09121,-792.17014,-0.16936,-0.10657,1233.129226521,-868.38114,-0.2149,-0.1301
9398,9547,c1ccc(O)c(c12)cc3c(n2)cccn3,JLSSCVCHPJIOIZ-UHFFFAOYSA-N,-3.312,393.06007,-42.57665,645.86942,7.1445,-3687.94214,-0.28197,-0.21395,-3687.98423,-0.26525,-0.19234,5204.241508893,-947.7206,-0.22739,-0.15549
9399,9548,c1ccc(O)c(c12)cc3c(n2)c(O)c(cn3)O,JMBBJFITWOFZRI-UHFFFAOYSA-N,-3.015,254.9945,-45.89887,465.29086,5.66254,-902.74831,-0.15174,-0.07128,-902.79631,-0.16971,-0.08784,1495.593028957,-902.75568,-0.14689,-0.07671
9400,9549,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,JMEAZMFKXJEQJQ-UHFFFAOYSA-N,-2.933,214.51977,-21.51022,403.67334,5.15685,-796.4037,-0.19427,-0.111,-796.42357,-0.2011,-0.11723,1131.206324147,-769.24525,-0.21562,-0.12921
9401,9550,c1ccc(F)c(c12)c(F)c3c(n2)c(F)ccn3,JMVUDSPRCISEQB-UHFFFAOYSA-N,-3.735,354.25422,-40.73722,601.79299,6.78278,-3064.5297,-0.27259,-0.19535,-3064.57104,-0.25942,-0.17973,4046.844177049,-946.74573,-0.18027,-0.10746
9402,9551,O=C(O)c1cccc(c12)cc3c(n2)ccc(n3)C(=O)O,JNRDFWHZOAPGMB-UHFFFAOYSA-N,-3.201,430.38937,-45.33815,705.22932,7.63166,-4311.34322,-0.29457,-0.22425,-4311.39001,-0.27422,-0.20112,6390.783286593,-769.23559,-0.21697,-0.12942
9403,9552,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,JOYVIYRQXHBOTP-UHFFFAOYSA-N,-3.989,219.9196,-25.07722,412.29807,5.22763,-681.52381,-0.16479,-0.10186,-681.54751,-0.17356,-0.11556,991.81957974,-3687.97825,-0.26651,-0.20054
9404,9553,c1ccc(F)c(c12)cc3c(n2)ccc(n3)F,JPBHLGLFUALASJ-UHFFFAOYSA-N,-3.688,218.35589,-26.81567,409.93061,5.20821,-871.55479,-0.18219,-0.11136,-871.58192,-0.19085,-0.1177,1259.624400344,-946.72296,-0.17841,-0.11303
9405,9554,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)ccc(n3)O,JPFYTCLAJAIISM-UHFFFAOYSA-N,-2.916,296.02494,-52.59335,533.12527,6.21924,-1324.46035,-0.23257,-0.15668,-1324.50796,-0.24083,-0.1583,2172.961555406,-868.38381,-0.22236,-0.13134
9406,9555,c1cc(F)cc(c12)cc3c(n2)cc(F)cn3,JPLIDEOSCGVUNX-UHFFFAOYSA-N,-3.636,245.57589,-40.72552,452.5587,5.55804,-847.4355,-0.15462,-0.08626,-847.4777,-0.16788,-0.10196,1359.161634785,-736.85442,-0.15872,-0.08295
9407,9556,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,JQWMJERSGYCWED-UHFFFAOYSA-N,-0.745,250.17403,-40.59106,452.30872,5.55599,-902.73805,-0.14345,-0.07832,-902.7785,-0.15618,-0.09177,1532.033979907,-1165.82258,-0.22513,-0.14357
9408,9557,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)c(cn3)O,JREPOTHYUAEBGC-UHFFFAOYSA-N,-2.927,301.14194,-55.22368,539.83699,6.27432,-1324.46454,-0.23032,-0.1526,-1324.51394,-0.23472,-0.15604,2186.844377592,-847.46254,-0.14962,-0.07828
9409,9558,c1c(F)c(F)cc(c12)cc3c(n2)c(F)ccn3,JSOOLJDYZUJMBS-UHFFFAOYSA-N,-3.825,214.16766,-14.48101,406.07752,5.17658,-769.21829,-0.21385,-0.12964,-769.22921,-0.21692,-0.13344,986.156747124,-1324.50138,-0.23545,-0.16932
9410,9559,c1cc(N)cc(c12)c(N)c3c(n2)c(N)ccn3,JSUYEFZKPGKMPD-UHFFFAOYSA-N,-3.407,335.18071,-66.02164,585.06277,6.64548,-1701.2335,-0.24362,-0.18279,-1701.29326,-0.25475,-0.17853,3235.535788672,-796.40608,-0.19143,-0.112
9411,9560,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cc(F)cn3,JTDFLSLBXGFQQI-UHFFFAOYSA-N,-4.857,293.04416,-31.32426,522.9424,6.13567,-1817.74027,-0.25276,-0.17028,-1817.77022,-0.23473,-0.15824,2118.779146073,-958.06772,-0.13719,-0.07118
9412,9561,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)c(cn3)N,JTMKZHBOEXDWHH-UHFFFAOYSA-N,-4.089,239.59912,-21.76195,439.72781,5.45274,-1194.32875,-0.23074,-0.15167,-1194.34821,-0.22971,-0.14827,1432.747496581,-681.53924,-0.16431,-0.09768
9413,9562,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,JUEMGVRITHPBJL-UHFFFAOYSA-N,-3.02,383.87288,-36.70836,641.66415,7.10999,-3687.9298,-0.26702,-0.2067,-3687.9656,-0.25419,-0.18988,5192.958005212,-3064.54952,-0.24393,-0.17975
9414,9563,c1c(O)cc(O)c(c12)cc3c(n2)c(O)ccn3,JUFLRSUYLIIINR-UHFFFAOYSA-N,-3.305,232.30229,-13.98957,429.88988,5.37201,-1066.65675,-0.22434,-0.14145,-1066.66619,-0.22336,-0.14003,1374.867669718,-796.41665,-0.18236,-0.11535
9415,9564,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,JUZNJUPHIKKPDU-UHFFFAOYSA-N,-4.149,412.6552,-41.94385,677.56453,7.40462,-4311.33173,-0.27044,-0.20957,-4311.37269,-0.26246,-0.19216,6472.029438444,-1324.48511,-0.23883,-0.1645
9416,9565,c1ccc(N)c(c12)cc3c(n2)ccc(n3)N,JVTITCWOWLZNBR-UHFFFAOYSA-N,-2.721,279.45966,-25.92971,502.18388,5.96531,-1817.74616,-0.24116,-0.15762,-1817.76859,-0.24326,-0.14919,2144.683692983,-626.22964,-0.18637,-0.10804
9417,9566,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,JVXDYZGEYOVWBW-UHFFFAOYSA-N,-0.881,234.05935,-13.37783,435.4498,5.41764,-1066.67565,-0.22747,-0.14114,-1066.68459,-0.22353,-0.1386,1354.98514617,-736.84765,-0.16388,-0.09773
9418,9567,Oc1cc(O)cc(c12)c(O)c3c(n2)cccn3,JVXNOJUQXDPODH-UHFFFAOYSA-N,-3.214,395.11095,-41.42247,700.28041,7.59104,-3687.97126,-0.28157,-0.2074,-3688.01093,-0.2655,-0.18508,5087.358375553,-1165.83986,-0.22978,-0.14234
9419,9568,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,JWDQMRIFCKODGR-UHFFFAOYSA-N,-3.275,237.91487,-13.99556,442.382,5.47453,-1165.82414,-0.23027,-0.14301,-1165.8336,-0.22735,-0.14002,1507.034260469,-1324.49233,-0.23511,-0.16772
9420,9569,c1c(N)ccc(c12)cc3c(n2)cccn3,JWYOADOKGYLNJN-UHFFFAOYSA-N,-2.921,230.14339,-42.36748,428.48079,5.36044,-1021.87625,-0.1711,-0.09984,-1021.92091,-0.18033,-0.10972,1514.785268717,-646.08076,-0.20341,-0.11523
9421,9570,Nc1c(N)ccc(c12)cc3c(n2)c(N)ccn3,JXBCGAOTYPVGPW-UHFFFAOYSA-N,-3.417,224.95365,-13.51756,422.07865,5.3079,-967.52648,-0.22073,-0.13543,-967.53564,-0.2206,-0.13636,1244.154844178,-792.14856,-0.15645,-0.09106
9422,9571,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cc(F)c(n3)F,JXURCWAIVGKNDL-UHFFFAOYSA-N,-4.942,270.21906,-43.03828,488.68062,5.85449,-1136.07332,-0.22499,-0.14554,-1136.11198,-0.23712,-0.15175,1839.227685826,-3687.98182,-0.28085,-0.21231
9423,9572,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,JYHZOEKTNKFRFK-UHFFFAOYSA-N,-3.117,359.75114,-80.35296,613.69311,6.88044,-1889.61685,-0.2392,-0.17966,-1889.69039,-0.25309,-0.17757,3766.8309612,-902.76982,-0.15162,-0.07107
9424,9573,c1cccc(c12)cc3c(n2)cc(cn3)O,JYILZNNUJXUZHZ-UHFFFAOYSA-N,-3.063,276.572,-43.60503,500.25984,5.94952,-1136.08033,-0.22918,-0.14919,-1136.11883,-0.23246,-0.15276,1775.780607067,-796.41912,-0.19382,-0.11052
9425,9574,Nc1cc(N)cc(c12)cc3c(n2)c(N)c(cn3)N,JYQSXBZHCQFFGZ-UHFFFAOYSA-N,-3.671,337.22225,-71.26097,580.9298,6.61156,-1701.23131,-0.23761,-0.17526,-1701.29644,-0.24954,-0.1732,3251.366150572,-3064.56384,-0.27142,-0.1941
9426,9575,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,JYWMQTLYKDQIKZ-UHFFFAOYSA-N,-0.773,318.2811,-64.95696,556.67821,6.41253,-1512.85581,-0.23157,-0.17307,-1512.91685,-0.24673,-0.16852,2659.083759559,-4311.39124,-0.29313,-0.22219
9427,9576,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,JYXPRGDNELYYGG-UHFFFAOYSA-N,-4.027,216.05743,-32.48975,408.34614,5.1952,-796.3823,-0.18592,-0.10842,-796.41465,-0.1946,-0.12136,1113.931456235,-681.53664,-0.16477,-0.102
9428,9577,c1cccc(c12)c(O)c3c(n2)c(O)c(cn3)O,JZEDBLNAHWVECR-UHFFFAOYSA-N,-3.16,218.61747,-24.90735,406.89795,5.18332,-871.56822,-0.18783,-0.11251,-871.59234,-0.19249,-0.11622,1262.143833496,-871.57074,-0.18171,-0.11086
9429,9578,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,JZNXYIQFZRBRPT-UHFFFAOYSA-N,-0.852,298.87953,-53.38759,529.36073,6.18834,-1324.45165,-0.22641,-0.14993,-1324.49997,-0.23095,-0.15563,2276.205058281,-1324.48299,-0.23246,-0.1561
9430,9579,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,JZSANOJPYQKVAA-UHFFFAOYSA-N,-0.723,350.04397,-35.73137,609.38773,6.84511,-3064.54817,-0.26776,-0.20284,-3064.58309,-0.25392,-0.18198,4096.527368289,-847.45605,-0.15442,-0.08612
9431,9580,Nc1cc(N)cc(c12)cc3c(n2)cccn3,KAHQCMNCHBFMME-UHFFFAOYSA-N,-2.722,222.27883,-28.25018,411.80299,5.22357,-946.72511,-0.17733,-0.11491,-946.75346,-0.18294,-0.11615,1401.87502099,-902.75681,-0.14328,-0.07824
9432,9581,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cccn3,KAOKTTHNWVGRED-UHFFFAOYSA-N,-2.96,339.1896,-45.09943,593.45113,6.71432,-2441.15022,-0.2689,-0.18385,-2441.1954,-0.25252,-0.16293,2863.781584738,-1324.48713,-0.23013,-0.15207
9433,9582,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,KAPQWKOCFZDRAK-UHFFFAOYSA-N,-3.085,396.55051,-44.91341,664.62169,7.2984,-3687.92927,-0.2684,-0.20027,-3687.97379,-0.25412,-0.18203,5135.264122132,-769.23148,-0.2136,-0.12938
9434,9583,c1cc(N)c(N)c(c12)cc3c(n2)c(N)c(N)c(n3)N,KBQHVZLXVACIJW-UHFFFAOYSA-N,-3.97,426.95724,-41.46366,709.395,7.66584,-4311.34414,-0.28051,-0.2175,-4311.38524,-0.26348,-0.19617,6340.986370125,-1701.2639,-0.24411,-0.18165
9435,9584,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)ccn3,KBVUSQSMPWZICK-UHFFFAOYSA-N,-4.212,244.09985,-38.29454,447.83935,5.51931,-847.43845,-0.15237,-0.07572,-847.479,-0.16907,-0.09153,1375.066232707,-1817.76257,-0.25208,-0.16944
9436,9585,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,KCCDJUMTIWOYRW-UHFFFAOYSA-N,-3.046,234.91098,-35.06026,435.62855,5.4191,-792.12423,-0.1544,-0.08846,-792.16027,-0.16809,-0.10288,1242.102616223,-1194.34552,-0.23034,-0.15118
9437,9586,Fc1cccc(c12)cc3c(n2)cc(F)cn3,KCCMNPPDQUPVLG-UHFFFAOYSA-N,-3.707,359.0778,-80.97096,641.51877,7.1088,-1889.60957,-0.23726,-0.17892,-1889.68423,-0.24829,-0.17721,3778.917278571,-3687.97182,-0.26672,-0.20514
9438,9587,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,KCJCWALWMBRETR-UHFFFAOYSA-N,-4.12,429.09222,-47.48912,712.43436,7.69079,-4311.33681,-0.28648,-0.221,-4311.38364,-0.27262,-0.19905,6426.049884724,-1066.67399,-0.22361,-0.14079
9439,9588,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,KCTJXABNYMUMMP-UHFFFAOYSA-N,-2.184,239.13003,-12.16729,444.91435,5.49531,-1165.81958,-0.23338,-0.14488,-1165.82658,-0.22849,-0.14072,1485.456292955,-4311.37731,-0.26995,-0.20779
9440,9589,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,KDAWCODSTDPKAC-UHFFFAOYSA-N,-1.318,247.25366,-26.93755,457.2049,5.59618,-1194.32613,-0.22594,-0.13893,-1194.35048,-0.23001,-0.13944,1346.153918889,-1817.76975,-0.24129,-0.15684
9441,9590,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cccn3,KDCGBMFTZIISNR-UHFFFAOYSA-N,-2.321,217.30475,-37.89117,413.64089,5.23865,-796.3924,-0.18569,-0.10875,-796.43072,-0.19664,-0.12045,1100.123750592,-1066.6923,-0.22692,-0.14052
9442,9591,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KDFBNTUGSQJUHQ-UHFFFAOYSA-N,-0.683,321.53935,-64.13862,563.75495,6.47061,-1512.84947,-0.23986,-0.17066,-1512.90897,-0.247,-0.1656,2661.312756212,-3688.01236,-0.28055,-0.20575
9443,9592,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ccn3,KDFLQLQRJWWGKI-UHFFFAOYSA-N,-4.376,383.72864,-40.85001,645.58157,7.14214,-3687.94209,-0.27064,-0.2032,-3687.98346,-0.25876,-0.18261,5164.454979212,-1165.84288,-0.22945,-0.1422
9444,9593,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KDKYGOUIEQTQDA-UHFFFAOYSA-N,-0.723,221.09687,-37.77088,415.70415,5.25559,-871.55049,-0.18744,-0.10483,-871.58929,-0.19828,-0.11449,1230.063912534,-1021.89407,-0.17066,-0.09926
9445,9594,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)cccn3,KDPMUBQEUSDMRO-UHFFFAOYSA-N,-1.367,234.93365,-32.76521,433.44571,5.40119,-792.14137,-0.15545,-0.07708,-792.17502,-0.17057,-0.09168,1252.436872887,-967.54258,-0.22031,-0.13488
9446,9595,Fc1cc(F)cc(c12)cc3c(n2)c(F)c(F)c(n3)F,KDUSJLYBHRQIDP-UHFFFAOYSA-N,-4.551,220.03288,-14.48814,416.28687,5.26037,-868.38495,-0.2214,-0.13206,-868.39546,-0.22371,-0.13358,1105.81361015,-1136.09397,-0.22498,-0.14509
9447,9596,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,KEBQJKVSFMRZAG-UHFFFAOYSA-N,-0.694,395.83288,-43.31478,691.74702,7.52101,-3687.93814,-0.27043,-0.20457,-3687.98119,-0.25669,-0.18753,5104.382984154,-1889.6483,-0.23955,-0.17876
9448,9597,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,KEZIJNFVVQHLRG-UHFFFAOYSA-N,-4.856,236.69236,-35.51185,434.63795,5.41097,-792.13027,-0.15986,-0.0949,-792.16521,-0.1702,-0.10779,1245.446361986,-1136.1018,-0.22935,-0.14863
9449,9598,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,KGGAZJKNZZKDPB-UHFFFAOYSA-N,-3.072,328.96896,-39.21497,571.97021,6.53803,-2441.14933,-0.27111,-0.19229,-2441.18866,-0.25331,-0.17324,2969.488029188,-1701.26089,-0.23817,-0.1744
9450,9599,c1ccc(F)c(c12)c(F)c3c(n2)cc(F)c(n3)F,KGMYDPOSBVNPNO-UHFFFAOYSA-N,-4.127,353.24295,-40.2961,596.18539,6.73676,-3064.54905,-0.26307,-0.19183,-3064.5884,-0.25396,-0.17593,4026.502403173,-1512.88272,-0.23172,-0.17228
9451,9600,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cccn3,KIBYPNKDISYSCQ-UHFFFAOYSA-N,-2.927,215.96543,-33.3927,408.00799,5.19243,-796.39113,-0.19094,-0.10852,-796.42479,-0.20334,-0.11719,1108.479430404,-796.39694,-0.18549,-0.10819
9452,9601,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,KIDURRSRNWLBPJ-UHFFFAOYSA-N,-2.296,245.57173,-41.62138,448.68357,5.52624,-847.4313,-0.15727,-0.08778,-847.47362,-0.16995,-0.10311,1362.99673338,-871.58522,-0.18731,-0.11188
9453,9602,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,KIQLCAWKKVUENM-UHFFFAOYSA-N,-2.864,313.00344,-34.62167,538.70171,6.265,-2441.13456,-0.26696,-0.19179,-2441.16929,-0.25592,-0.17283,3132.023310871,-1324.47531,-0.22611,-0.14938
9454,9603,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,KITCYVGARZVRMI-UHFFFAOYSA-N,-2.18,237.45477,-13.40733,440.04192,5.45532,-1165.80708,-0.22885,-0.14336,-1165.81577,-0.22618,-0.14091,1507.625839316,-3064.58431,-0.26677,-0.20126
9455,9604,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,KJAKSFJRWHYRAH-UHFFFAOYSA-N,-2.935,225.62395,-38.35212,421.01845,5.2992,-946.72124,-0.17696,-0.11428,-946.7601,-0.18238,-0.11976,1372.459232422,-946.74161,-0.17684,-0.1142
9456,9605,c1c(O)c(O)c(O)c(c12)cc3c(n2)cccn3,KJJJSOOFBIOLLC-UHFFFAOYSA-N,-3.048,299.03541,-54.66267,530.46594,6.19741,-1324.48085,-0.22707,-0.17089,-1324.53056,-0.24442,-0.16561,2181.017747479,-2441.17849,-0.26787,-0.1828
9457,9606,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)ccn3,KKMXRMVKLCXGEU-UHFFFAOYSA-N,-3.116,228.75843,-39.03466,425.12417,5.3329,-1021.88276,-0.18284,-0.10286,-1021.92372,-0.19161,-0.10872,1518.318600475,-3687.96978,-0.26785,-0.19877
9458,9607,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,KKTDAPYJCGBPAV-UHFFFAOYSA-N,-3.182,237.75696,-14.04354,437.73247,5.43637,-1165.80721,-0.22481,-0.14423,-1165.81696,-0.22253,-0.14181,1517.134107782,-4311.39326,-0.27967,-0.21567
9459,9608,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KLTZWYQUODIIOB-UHFFFAOYSA-N,-0.959,220.24974,-13.3825,415.74518,5.25592,-868.37658,-0.22117,-0.13417,-868.38537,-0.22253,-0.13573,1093.85842704,-847.45826,-0.15226,-0.07556
9460,9609,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ccn3,KMERNLCHQGTBKG-UHFFFAOYSA-N,-2.835,230.96042,-41.72183,428.58368,5.36129,-1021.88412,-0.18127,-0.09847,-1021.92757,-0.18959,-0.10809,1516.404449725,-792.14213,-0.15421,-0.08825
9461,9610,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,KMRLTTPXPCOOQK-UHFFFAOYSA-N,-1.145,234.15484,-30.36442,431.56049,5.38572,-792.13648,-0.15974,-0.08364,-792.16761,-0.17315,-0.09688,1255.839110453,-1889.64237,-0.23738,-0.17801
9462,9611,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,KMRUBBCDIRJSLE-UHFFFAOYSA-N,-0.67,227.2074,-14.62687,427.00892,5.34836,-967.52547,-0.22529,-0.1367,-967.53608,-0.22421,-0.1355,1221.964379056,-4311.38257,-0.2853,-0.2191
9463,9612,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,KNBJKEFXQVIMAA-UHFFFAOYSA-N,-0.724,228.37309,-34.54705,426.74751,5.34622,-736.82964,-0.1643,-0.08539,-736.86625,-0.18284,-0.09981,1105.756848684,-1165.83792,-0.2327,-0.14413
9464,9613,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,KNJNOWYWMKEFRW-UHFFFAOYSA-N,-3.993,218.0993,-27.45885,408.559,5.19695,-871.56651,-0.18824,-0.11035,-871.59406,-0.19507,-0.11511,1258.993075566,-1194.34286,-0.22647,-0.13859
9465,9614,c1cc(N)c(N)c(c12)c(N)c3c(n2)cc(cn3)N,KNNVUTKOTWEPMA-UHFFFAOYSA-N,-3.668,206.14085,-24.53724,393.89451,5.0766,-646.06976,-0.19983,-0.11596,-646.09252,-0.2096,-0.12539,872.771632992,-796.40876,-0.18542,-0.10844
9466,9615,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,KOAHYENQGNEGKU-UHFFFAOYSA-N,-2.297,236.72834,-36.09175,438.87506,5.44575,-792.13482,-0.16044,-0.08833,-792.17114,-0.17342,-0.10318,1238.227798064,-1512.87533,-0.24048,-0.16988
9467,9616,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,KONUSXUQYBZBDF-UHFFFAOYSA-N,-0.729,219.41611,-27.6567,409.30563,5.20308,-871.58028,-0.19109,-0.11206,-871.60704,-0.19652,-0.11525,1260.737633249,-3687.98273,-0.26991,-0.20165
9468,9617,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,KPUCTWPWCHFYNA-UHFFFAOYSA-N,-4.801,232.41739,-14.18207,430.27971,5.37521,-1066.66055,-0.2246,-0.14011,-1066.67077,-0.22371,-0.1391,1374.238764378,-871.56632,-0.18707,-0.10435
9469,9618,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)cccn3,KQEFAORBMHGUDB-UHFFFAOYSA-N,-3.326,324.21637,-63.01075,575.28076,6.5652,-1512.85386,-0.23266,-0.15963,-1512.91017,-0.24265,-0.16342,2631.411891188,-792.15792,-0.15538,-0.07695
9470,9619,c1c(O)cc(O)c(c12)cc3c(n2)ccc(n3)O,KQQOMDODFFXUDC-UHFFFAOYSA-N,-3.299,226.67564,-34.3271,424.50336,5.3278,-946.72109,-0.18311,-0.10664,-946.75581,-0.19161,-0.114,1353.784626364,-868.39899,-0.22106,-0.13164
9471,9620,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,KRSCVNDSEAEDPZ-UHFFFAOYSA-N,-2.94,210.50994,-20.62737,398.00123,5.1103,-721.23313,-0.18802,-0.12012,-721.25144,-0.1949,-0.12583,998.624424412,-3687.97828,-0.26987,-0.20293
9472,9621,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,KSWDGJSLUVUCQD-UHFFFAOYSA-N,-0.62,401.49452,-43.57194,683.06285,7.44974,-3687.95354,-0.26963,-0.20001,-3687.99614,-0.256,-0.18078,4981.072468502,-792.14621,-0.15963,-0.09471
9473,9622,c1c(O)c(O)cc(c12)c(O)c3c(n2)cc(cn3)O,KSYZGVUXKFUBAA-UHFFFAOYSA-N,-3.029,226.57331,-24.80054,426.11094,5.34099,-759.30928,-0.21902,-0.13257,-759.32952,-0.22519,-0.13867,1055.170660327,-2441.17696,-0.2702,-0.19118
9474,9623,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ccn3,KSZIFSDCYINJOV-UHFFFAOYSA-N,-3.672,270.1261,-44.82517,489.40445,5.86043,-1136.0722,-0.22517,-0.14357,-1136.11242,-0.23712,-0.14922,1828.441295157,-3064.58659,-0.26274,-0.19031
9475,9624,c1c(F)ccc(c12)c(F)c3c(n2)ccc(n3)F,KUHAWJOHLGKGOO-UHFFFAOYSA-N,-3.779,223.82804,-34.32701,416.61704,5.26308,-946.70288,-0.17385,-0.10466,-946.73841,-0.18051,-0.11583,1400.771926786,-796.40779,-0.19067,-0.10798
9476,9625,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,KUWIESLSTAEPDM-UHFFFAOYSA-N,-0.679,216.22796,-32.94963,407.47922,5.18809,-796.38356,-0.17642,-0.11615,-796.41613,-0.18623,-0.12438,1111.894892744,-847.45162,-0.15701,-0.08764
9477,9626,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)ccn3,KVNATLFOOUKIPT-UHFFFAOYSA-N,-3.708,275.09434,-45.2121,498.0199,5.93114,-1136.06725,-0.22305,-0.14314,-1136.10783,-0.2266,-0.14957,1831.702602338,-2441.16233,-0.26598,-0.19069
9478,9627,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,KVQDMXDWHBALJM-UHFFFAOYSA-N,-1.167,320.08549,-61.91468,559.23708,6.43353,-1512.8588,-0.24132,-0.17594,-1512.91445,-0.24913,-0.17306,2683.076487187,-1165.82578,-0.22808,-0.14255
9479,9628,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KVZOMBSZXSGWCF-UHFFFAOYSA-N,-0.971,315.2295,-64.37026,547.67295,6.33863,-1512.85275,-0.23531,-0.17195,-1512.91246,-0.24956,-0.16778,2693.492894269,-946.73841,-0.17647,-0.11367
9480,9629,c1c(O)ccc(c12)c(O)c3c(n2)cc(cn3)O,KWCIJDSQTJWREO-UHFFFAOYSA-N,-3.254,366.08222,-44.83211,636.50684,7.06767,-3064.54081,-0.25294,-0.1857,-3064.58469,-0.24643,-0.17214,3915.614241476,-1324.50445,-0.22776,-0.17006
9481,9630,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)c(cn3)N,KWHJSOWGRJAJTO-UHFFFAOYSA-N,-3.982,207.18831,-15.36374,394.83363,5.08431,-670.06553,-0.21286,-0.12352,-670.07734,-0.219,-0.13051,882.879931178,-1021.90258,-0.18227,-0.10201
9482,9631,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,KWKJRVCGCOAKOZ-UHFFFAOYSA-N,-1.167,214.09635,-15.69444,405.6429,5.17302,-769.21921,-0.21502,-0.12905,-769.23114,-0.2185,-0.13305,988.301397363,-1165.82677,-0.22401,-0.14336
9483,9632,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)cn3,KXHWAIZUKUIRAF-UHFFFAOYSA-N,-4.902,220.04248,-14.74781,416.60366,5.26297,-868.38387,-0.221,-0.13179,-868.39445,-0.22278,-0.13361,1107.059532977,-868.39022,-0.22078,-0.13371
9484,9633,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)cc(n3)O,KXPWSZDDWCYTKR-UHFFFAOYSA-N,-2.961,221.0878,-14.6089,417.55652,5.27079,-868.37223,-0.21862,-0.13442,-868.38282,-0.2193,-0.13566,1094.854158098,-1021.90326,-0.18061,-0.09781
9485,9634,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,KXQFRXIDZJRPHK-UHFFFAOYSA-N,-2.646,228.33276,-35.4722,421.54616,5.30353,-1021.89128,-0.17394,-0.11277,-1021.92769,-0.17954,-0.11377,1530.147609528,-792.15452,-0.15955,-0.08343
9486,9635,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,KXQZAVLXRDRATK-UHFFFAOYSA-N,-3.066,243.6226,-35.06944,445.70752,5.50182,-847.44466,-0.15683,-0.077,-847.48112,-0.17169,-0.09109,1385.998089792,-967.54044,-0.22477,-0.13629
9487,9636,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)c(F)cn3,KYXQZMHVUPEMOF-UHFFFAOYSA-N,-4.651,219.48676,-15.20697,413.08284,5.23408,-868.36906,-0.21719,-0.13197,-868.38049,-0.22012,-0.13496,1119.451915331,-736.84556,-0.16436,-0.08531
9488,9637,c1c(F)cc(F)c(c12)cc3c(n2)cc(F)cn3,LAGDZEKSWWFNBN-UHFFFAOYSA-N,-3.881,238.04602,-12.8431,443.26418,5.48177,-1165.82407,-0.23018,-0.14331,-1165.83219,-0.2267,-0.14058,1506.084448274,-871.5822,-0.18782,-0.10981
9489,9638,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)cc(n3)O,LAWWZMYHOLVOBO-UHFFFAOYSA-N,-3.065,236.27849,-37.50965,436.16979,5.42354,-792.12927,-0.16394,-0.08922,-792.16727,-0.1753,-0.10381,1236.631795448,-646.08058,-0.19976,-0.11584
9490,9639,c1ccc(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,LBIJJVPUOBTJCG-UHFFFAOYSA-N,-3.689,212.0122,-33.18675,403.43708,5.15491,-721.2223,-0.1925,-0.11303,-721.25436,-0.20169,-0.12363,975.694870335,-792.15353,-0.16032,-0.08824
9491,9640,Fc1c(F)c(F)cc(c12)cc3c(n2)ccc(n3)F,LDELVCWFLIULHR-UHFFFAOYSA-N,-4.218,240.06194,-13.01261,443.91229,5.48709,-1165.81676,-0.2324,-0.14435,-1165.82518,-0.22713,-0.1397,1488.886449115,-871.59653,-0.1906,-0.11136
9492,9641,c1c(N)ccc(c12)c(N)c3c(n2)cc(cn3)N,LDQZWFRYGGQVSC-UHFFFAOYSA-N,-3.152,236.01587,-37.55707,433.46457,5.40134,-792.1312,-0.15092,-0.09405,-792.16903,-0.16209,-0.10738,1246.600288878,-1066.67884,-0.22392,-0.13939
9493,9642,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ccn3,LFDOAVRDGVMUHI-UHFFFAOYSA-N,-3.025,223.21306,-23.08848,415.12565,5.25084,-759.31336,-0.22858,-0.14677,-759.33182,-0.226,-0.14631,1088.418023031,-1512.88008,-0.23262,-0.15906
9494,9643,c1c(O)ccc(c12)cc3c(n2)cccn3,LFKZFAYJZIBUCO-UHFFFAOYSA-N,-3.071,233.34048,-14.07051,433.99441,5.40569,-1066.68019,-0.22444,-0.14243,-1066.6899,-0.22178,-0.14017,1360.931433719,-946.73701,-0.1827,-0.10611
9495,9644,c1ccc(N)c(c12)cc3c(n2)c(N)c(N)c(n3)N,LFRCRGXZDWMOMI-UHFFFAOYSA-N,-3.603,244.39366,-40.1112,449.39387,5.53207,-847.435,-0.14864,-0.08004,-847.47685,-0.16456,-0.09517,1369.158642065,-721.24794,-0.18765,-0.11973
9496,9645,Oc1cccc(c12)c(O)c3c(n2)c(O)cc(n3)O,LFVBJEUWAAMUFO-UHFFFAOYSA-N,-3.041,249.62489,-33.7289,460.48302,5.62308,-947.69848,-0.22025,-0.1419,-947.72666,-0.23453,-0.14806,1405.24849458,-3687.99691,-0.26918,-0.19837
9497,9646,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)c(F)cn3,LFVOSESHWZYRRI-UHFFFAOYSA-N,-4.336,213.29935,-20.48215,399.32389,5.12116,-796.41217,-0.19239,-0.11557,-796.43114,-0.19767,-0.11864,1140.902200022,-759.32197,-0.21924,-0.13236
9498,9647,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,LGEKNLUCGKYZDC-UHFFFAOYSA-N,-2.901,395.29794,-44.54119,672.83281,7.36579,-3687.94584,-0.27381,-0.20703,-3687.99052,-0.25869,-0.18569,5128.678227177,-1136.09364,-0.22547,-0.1432
9499,9648,Oc1c(O)c(O)cc(c12)cc3c(n2)cc(O)c(n3)O,LGGQPUPAOVEIAE-UHFFFAOYSA-N,-2.966,228.80414,-34.47161,425.19923,5.33351,-736.81528,-0.13365,-0.0946,-736.84734,-0.14852,-0.11017,1108.959705595,-946.72059,-0.1732,-0.10415
9500,9649,Oc1c(O)ccc(c12)cc3c(n2)cccn3,LGVAYSISZFKBGX-UHFFFAOYSA-N,-2.878,238.00477,-36.4187,440.48927,5.45899,-792.14394,-0.15555,-0.08874,-792.18094,-0.16929,-0.10325,1235.329387609,-796.39994,-0.17612,-0.11572
9501,9650,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,LGWYHPPWNLKCOV-UHFFFAOYSA-N,-0.775,324.66237,-63.61035,572.96985,6.54623,-1512.85919,-0.23517,-0.1736,-1512.91737,-0.24867,-0.16791,2643.171989863,-1136.08941,-0.2229,-0.14266
9502,9651,O=C(O)c(c1)ccc(c12)cc3c(n2)cccn3,LGYDHXWJHZTVPZ-UHFFFAOYSA-N,-3.51,246.8109,-33.33664,451.00953,5.54533,-947.69394,-0.23536,-0.15237,-947.72247,-0.22905,-0.15247,1439.675839241,-1512.88525,-0.24171,-0.17503
9503,9652,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cccn3,LGYYQLYJISJPER-UHFFFAOYSA-N,-2.929,229.09964,-32.41202,427.3402,5.35108,-736.82519,-0.16506,-0.09592,-736.85818,-0.17708,-0.11043,1102.39325992,-1512.87992,-0.23553,-0.17113
9504,9653,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cccn3,LHNCOECXNLCPTE-UHFFFAOYSA-N,-2.833,245.94168,-39.79054,451.80302,5.55184,-847.41949,-0.15631,-0.09213,-847.45925,-0.16914,-0.10715,1360.894990142,-3064.57705,-0.25292,-0.1844
9505,9654,Oc1ccc(O)c(c12)cc3c(n2)cc(cn3)O,LHPFPXFFKVLCPS-UHFFFAOYSA-N,-3.308,218.31412,-14.06724,410.79426,5.21529,-868.36797,-0.21611,-0.13219,-868.37791,-0.21862,-0.13546,1120.437856116,-670.07817,-0.21259,-0.12324
9506,9655,c1cccc(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,LHSVGZLPJUGTCK-UHFFFAOYSA-N,-2.926,208.09578,-18.48023,394.42904,5.08099,-626.22541,-0.18302,-0.10424,-626.24231,-0.19339,-0.11299,893.180345669,-769.23214,-0.2146,-0.12871
9507,9656,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,LHUUYYRIOMBJOV-UHFFFAOYSA-N,-2.995,340.91186,-72.48841,586.6583,6.65857,-1701.22103,-0.23569,-0.16094,-1701.28735,-0.2416,-0.16585,3216.710424895,-868.39859,-0.22056,-0.13137
9508,9657,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,LJBWBMWSBOLREZ-UHFFFAOYSA-N,-2.926,233.32033,-33.81072,431.69841,5.38685,-792.12402,-0.15721,-0.09187,-792.1583,-0.16817,-0.10579,1252.99406293,-868.38636,-0.21816,-0.13399
9509,9658,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,LJCOZBXHNQQCQP-UHFFFAOYSA-N,-0.909,205.02342,-16.32435,390.08566,5.04534,-646.08158,-0.20671,-0.12023,-646.09475,-0.21364,-0.12559,887.380498639,-1021.91009,-0.17327,-0.11187
9510,9659,c1cccc(c12)cc3c(n2)c(F)ccn3,LJEXVFINNJYKCJ-UHFFFAOYSA-N,-3.606,243.8022,-37.76532,444.60071,5.49274,-847.44534,-0.15333,-0.07797,-847.48423,-0.16723,-0.09238,1383.711397053,-847.46506,-0.1567,-0.07689
9511,9660,Fc1cc(F)cc(c12)cc3c(n2)cccn3,LJNMJCVVWWIDBH-UHFFFAOYSA-N,-3.758,239.00009,-38.43314,442.54934,5.4759,-792.14636,-0.15782,-0.08382,-792.18616,-0.17306,-0.09993,1230.401829407,-868.38432,-0.21663,-0.13147
9512,9661,c1cc(F)cc(c12)c(F)c3c(n2)ccc(n3)F,LKEBSYFFDHXITK-UHFFFAOYSA-N,-3.716,236.98677,-34.32375,436.96752,5.43009,-792.14073,-0.16264,-0.09029,-792.17519,-0.17557,-0.1038,1243.385140562,-1165.84309,-0.22948,-0.14246
9513,9662,Fc1cc(F)cc(c12)cc3c(n2)cc(F)cn3,LKSUWJXHRHFVEN-UHFFFAOYSA-N,-3.958,341.05412,-71.73983,590.59717,6.6909,-1701.21984,-0.2344,-0.1618,-1701.28599,-0.24241,-0.16505,3201.526228984,-792.14595,-0.16378,-0.08916
9514,9663,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,LLFRMSUJZTZODV-UHFFFAOYSA-N,-3.008,428.39382,-43.0883,710.85874,7.67786,-4311.33222,-0.27216,-0.20693,-4311.37425,-0.25995,-0.1889,6290.473415471,-721.23642,-0.19226,-0.11279
9515,9664,c1ccc(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,LLGNRYLAPFQHTQ-UHFFFAOYSA-N,-4.134,360.25891,-40.24114,609.58483,6.84672,-3064.55292,-0.26815,-0.19303,-3064.5933,-0.2561,-0.17427,3980.165643576,-1165.83497,-0.2317,-0.14361
9516,9665,Fc1cc(F)cc(c12)c(F)c3c(n2)cccn3,LLKACJXOUUYIJE-UHFFFAOYSA-N,-3.677,320.51699,-64.17226,561.90479,6.45542,-1512.8603,-0.23535,-0.17254,-1512.91869,-0.24759,-0.16739,2662.103649861,-792.14634,-0.15082,-0.09403
9517,9666,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,LLLPEGKFWKCCTI-UHFFFAOYSA-N,-4.85,340.7005,-74.34588,594.2916,6.72122,-1701.23254,-0.24274,-0.17379,-1701.30148,-0.25187,-0.17082,3146.333571217,-759.32588,-0.22923,-0.14641
9518,9667,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ccn3,LLNMANOONUKXQE-UHFFFAOYSA-N,-3.659,267.18867,-40.91138,480.42378,5.78673,-1136.08248,-0.23728,-0.16497,-1136.11858,-0.24205,-0.15933,1805.032945124,-1066.69658,-0.22379,-0.14182
9519,9668,c1cc(O)cc(c12)cc3c(n2)cc(cn3)O,LMEACTFHBVXKKS-UHFFFAOYSA-N,-3.029,218.191,-26.28691,411.06991,5.21756,-681.52913,-0.17175,-0.0945,-681.55585,-0.18608,-0.10658,997.463973304,-847.45511,-0.14857,-0.07992
9520,9669,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)c(F)c(n3)F,LMQFKRHDURYEPM-UHFFFAOYSA-N,-4.801,238.03584,-13.49109,442.73117,5.47739,-1165.82213,-0.22581,-0.14416,-1165.83125,-0.22265,-0.14065,1504.712226939,-947.71563,-0.22066,-0.1416
9521,9670,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)ccn3,LNIKFXMCACCIIF-UHFFFAOYSA-N,-3.695,210.75501,-24.42637,399.27231,5.12074,-721.23278,-0.19023,-0.11988,-721.2555,-0.19725,-0.12618,993.885967035,-796.4268,-0.19203,-0.11506
9522,9671,c1cccc(c12)cc3c(n2)c(ccn3)C(=O)O,LNLSQGNQNPYVLU-UHFFFAOYSA-N,-3.279,321.49624,-62.5888,562.84464,6.46314,-1512.85732,-0.24338,-0.18297,-1512.91431,-0.2496,-0.17438,2642.172822326,-3687.98524,-0.27297,-0.20551
9523,9672,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)cc(n3)F,LNXQQBFYLFYNJB-UHFFFAOYSA-N,-4.402,223.33357,-29.49533,416.74879,5.26416,-946.71788,-0.17974,-0.11166,-946.74728,-0.18617,-0.1158,1387.808098254,-736.82953,-0.1338,-0.09475
9524,9673,c1cc(N)c(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,LNXWPVHFQIIJKR-UHFFFAOYSA-N,-4.007,450.42935,-44.07785,727.99075,7.81846,-4934.73801,-0.29438,-0.22976,-4934.78196,-0.27512,-0.20684,7836.043948844,-792.16092,-0.15552,-0.08873
9525,9674,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cccn3,LOCKJHUPHDEAQG-UHFFFAOYSA-N,-3.04,292.80664,-51.09166,519.19996,6.10496,-1324.47039,-0.23848,-0.16792,-1324.51645,-0.24523,-0.16498,2252.983040067,-1512.88606,-0.23587,-0.17261
9526,9675,Oc1cccc(c12)c(O)c3c(n2)c(O)ccn3,LONUHQGBLSFUQC-UHFFFAOYSA-N,-3.345,232.9104,-12.50895,435.01756,5.41409,-1066.67612,-0.22993,-0.14098,-1066.68357,-0.22652,-0.13807,1343.070367257,-947.71111,-0.23509,-0.15189
9527,9676,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,LPDVFWFSYWUZIO-UHFFFAOYSA-N,-0.696,226.66621,-24.0514,425.90038,5.33927,-759.30625,-0.21804,-0.13379,-759.32578,-0.22232,-0.14067,1055.641736139,-736.84198,-0.16479,-0.0958
9528,9677,Nc1ccc(N)c(c12)cc3c(n2)cc(cn3)N,LPFSQOTUJSYKQS-UHFFFAOYSA-N,-3.389,391.33439,-46.40443,658.12097,7.24505,-3687.94251,-0.27212,-0.20351,-3687.98982,-0.26096,-0.18493,5156.791840692,-847.44087,-0.1559,-0.09169
9529,9678,Nc1c(N)ccc(c12)cc3c(n2)c(N)cc(n3)N,LPGSOWYYWLLTSW-UHFFFAOYSA-N,-3.668,212.91469,-14.80594,403.55217,5.15586,-769.21592,-0.21461,-0.12931,-769.2263,-0.21876,-0.13363,991.991747247,-868.38254,-0.21573,-0.13173
9530,9679,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,LPNVCNAGPIOUSG-UHFFFAOYSA-N,-2.957,221.04043,-39.88535,416.6002,5.26294,-871.55654,-0.18553,-0.1025,-871.5979,-0.19957,-0.11182,1232.590528685,-626.23798,-0.18288,-0.10418
9531,9680,c1cccc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,LQJUCJRISUFPTI-UHFFFAOYSA-N,-3.159,406.47086,-46.6237,675.71152,7.38941,-3687.95679,-0.28696,-0.21198,-3688.00425,-0.2689,-0.18753,5019.784129273,-1701.25017,-0.23535,-0.16028
9532,9681,c1cc(N)cc(c12)cc3c(n2)c(N)c(cn3)N,LRVKJPNKPCZKMY-UHFFFAOYSA-N,-3.396,238.19666,-14.63142,440.73741,5.46103,-1165.82506,-0.22526,-0.1439,-1165.83554,-0.22222,-0.14097,1516.499158222,-792.14151,-0.15691,-0.09171
9533,9682,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cc(cn3)N,LSABCVJDNGJPGA-UHFFFAOYSA-N,-3.989,225.92727,-14.14433,420.26619,5.29303,-967.51194,-0.21997,-0.13609,-967.52234,-0.22052,-0.13756,1250.571041986,-646.0931,-0.20648,-0.11995
9534,9683,c1ccc(F)c(c12)c(F)c3c(n2)cc(F)cn3,LSGYQUKWRLSREP-UHFFFAOYSA-N,-3.79,416.25596,-44.32889,699.89411,7.58787,-4311.34421,-0.28761,-0.21566,-4311.38911,-0.26969,-0.19177,6387.6220104,-847.46422,-0.15315,-0.07786
9535,9684,c1cccc(c12)c(N)c3c(n2)cccn3,LSWWHJYRFIQEMN-UHFFFAOYSA-N,-2.909,225.69343,-29.71052,421.72427,5.30499,-736.82786,-0.16395,-0.09096,-736.85844,-0.17793,-0.10463,1124.935254033,-792.1623,-0.15793,-0.08392
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9537,9686,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cccn3,LTRAZDWDEMIXLZ-UHFFFAOYSA-N,-3.658,212.97375,-13.59129,403.33905,5.15411,-769.21887,-0.21563,-0.12806,-769.22839,-0.21985,-0.13293,995.614467116,-1701.24962,-0.23393,-0.16118
9538,9687,c1cccc(c12)cc3c(n2)c(O)ccn3,LTZJCMWGWCAQNA-UHFFFAOYSA-N,-3.337,228.2651,-35.08636,424.16566,5.32503,-736.82893,-0.16012,-0.08973,-736.864,-0.17237,-0.10484,1111.190124794,-4311.38096,-0.27192,-0.20506
9539,9688,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ccn3,LVBFWBXSTJVKEI-UHFFFAOYSA-N,-4.115,227.17846,-32.27322,422.1497,5.30848,-736.82747,-0.16387,-0.09677,-736.85922,-0.17307,-0.11009,1114.569561596,-3064.58897,-0.2674,-0.19167
9540,9689,Nc1cc(N)cc(c12)cc3c(n2)c(N)cc(n3)N,LVQMABLAPMKXTM-UHFFFAOYSA-N,-3.556,231.36336,-14.00486,432.5499,5.39384,-1066.67422,-0.2263,-0.13936,-1066.6838,-0.22514,-0.13754,1370.528102283,-1512.88643,-0.23595,-0.17175
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9562,9711,Fc1cccc(c12)c(F)c3c(n2)c(F)c(F)cn3,MHIKCQLLMCDCLM-UHFFFAOYSA-N,-4.034,220.37061,-14.14603,416.37895,5.26113,-868.38744,-0.22097,-0.13407,-868.39718,-0.22234,-0.13501,1095.900274541,-736.84379,-0.16014,-0.08984
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9565,9714,c1cc(F)cc(c12)cc3c(n2)c(F)ccn3,MIWGDVZYIZFURL-UHFFFAOYSA-N,-3.652,294.63195,-54.8955,524.02017,6.14451,-1324.47287,-0.23503,-0.16924,-1324.52344,-0.24706,-0.16256,2197.950131135,-1136.09153,-0.22397,-0.14584
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9567,9716,c1c(N)cc(N)c(c12)cc3c(n2)c(N)ccn3,MKVWDJUJINPKTF-UHFFFAOYSA-N,-3.348,205.17711,-15.77039,390.40294,5.04795,-646.07901,-0.19462,-0.12312,-646.0917,-0.20195,-0.1282,887.266797265,-1021.87759,-0.1712,-0.10027
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9631,9780,c1cc(O)c(O)c(c12)cc3c(n2)cccn3,NTHJSHLQYXPHGF-UHFFFAOYSA-N,-3.067,332.3061,-41.296,578.10926,6.58841,-2441.13445,-0.26014,-0.17861,-2441.17533,-0.24812,-0.16592,2922.94972647,-796.41115,-0.17939,-0.11577
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9644,9793,O=S(=O)(O)c1cccc(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,NWXFEHCPZZMQHT-UHFFFAOYSA-N,-1.908,230.49352,-32.97355,431.28433,5.38345,-736.83992,-0.16065,-0.08595,-736.87344,-0.17683,-0.102,1101.134836828,-2441.18753,-0.25436,-0.17603
9645,9794,Fc1ccc(F)c(c12)cc3c(n2)cc(F)c(n3)F,NXCUGETXNSMRHY-UHFFFAOYSA-N,-4.151,220.11633,-14.91283,414.80045,5.24817,-868.38162,-0.2156,-0.13439,-868.3927,-0.21697,-0.1359,1107.159145996,-3688.00319,-0.28584,-0.211
9646,9795,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)ccn3,NXDALHLLOVTBDF-UHFFFAOYSA-N,-3.006,298.28792,-53.47128,528.36936,6.18021,-1324.46753,-0.23122,-0.16656,-1324.51664,-0.24201,-0.16141,2228.91159447,-1136.10438,-0.22938,-0.15839
9647,9796,c1c(N)c(N)cc(c12)c(N)c3c(n2)ccc(n3)N,NXTVWZAVJOHYPR-UHFFFAOYSA-N,-3.636,364.61488,-42.12812,622.32728,6.9513,-3064.55126,-0.27462,-0.19564,-3064.59267,-0.26262,-0.1766,3916.629427901,-1066.68148,-0.22091,-0.1401
9648,9797,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,NYEIWYPCGFKXQQ-UHFFFAOYSA-N,-3.26,334.57146,-42.88966,583.73964,6.63462,-2441.1473,-0.26874,-0.18301,-2441.19036,-0.2536,-0.16501,2922.563165787,-681.53565,-0.16106,-0.09907
9649,9798,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,NYHNLCNFRZXOOE-UHFFFAOYSA-N,-1.197,302.05581,-54.03809,542.85415,6.29908,-1324.46528,-0.23312,-0.15436,-1324.51345,-0.23785,-0.158,2190.186059587,-902.7474,-0.14062,-0.08338
9650,9799,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,NYRHVHBRUYOSMJ-UHFFFAOYSA-N,-0.67,220.42833,-25.49996,415.44627,5.25347,-681.53967,-0.17603,-0.09443,-681.56359,-0.19096,-0.10787,993.920842102,-946.71767,-0.18229,-0.10599
9651,9800,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cc(cn3)C(=O)O,NYYXCEOFZUWHGG-UHFFFAOYSA-N,-2.967,261.31272,-47.34233,473.2035,5.72747,-958.04438,-0.1442,-0.07079,-958.09369,-0.16028,-0.08706,1646.894642302,-1701.25578,-0.24163,-0.17417
9652,9801,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cc(F)cn3,NZGOPVSHFVEABM-UHFFFAOYSA-N,-4.409,312.78681,-33.48495,540.97414,6.28365,-2441.13674,-0.26752,-0.18332,-2441.1694,-0.25483,-0.16606,3117.198584503,-1021.89779,-0.17655,-0.10194
9653,9802,Nc1cccc(c12)cc3c(n2)cc(cn3)N,NZLNFMRSDZDRRI-UHFFFAOYSA-N,-2.724,216.51632,-26.2079,409.54446,5.20504,-796.40409,-0.18463,-0.11661,-796.4283,-0.19244,-0.12194,1108.046495758,-736.84011,-0.16424,-0.09669
9654,9803,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cc(cn3)N,NZOUKBZXUXSXEO-UHFFFAOYSA-N,-4.022,237.69172,-40.02624,438.45025,5.44226,-792.13526,-0.13173,-0.08286,-792.17321,-0.14764,-0.0997,1241.266955379,-736.84561,-0.16619,-0.09896
9655,9804,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)c(cn3)O,NZZDNVOPGUBSLO-UHFFFAOYSA-N,-2.935,362.07607,-43.28794,629.14204,7.00723,-3064.54331,-0.28163,-0.1988,-3064.58737,-0.26183,-0.1749,3941.337486029,-3064.58096,-0.26934,-0.19475
9656,9805,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,NZZLPIRGAFHRAE-UHFFFAOYSA-N,-2.21,244.29848,-36.95387,447.80899,5.51907,-847.43229,-0.14324,-0.08102,-847.4711,-0.15996,-0.09598,1376.099348068,-946.74462,-0.18473,-0.10542
9657,9806,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cc(O)c(n3)O,OAAOJBHDCXVAMD-UHFFFAOYSA-N,-3.071,222.40655,-38.67362,420.76789,5.29714,-871.55574,-0.19043,-0.10238,-871.59444,-0.20197,-0.11345,1212.271832055,-902.75973,-0.14958,-0.08364
9658,9807,c1ccc(N)c(c12)cc3c(n2)c(N)c(cn3)N,OBQGJIMAWOPDCX-UHFFFAOYSA-N,-3.392,246.46662,-44.68019,457.18686,5.59603,-847.42989,-0.15786,-0.08274,-847.47653,-0.17275,-0.1001,1344.627320384,-1324.49103,-0.23832,-0.16599
9659,9808,Nc1cccc(c12)cc3c(n2)c(N)c(cn3)N,OBVSQYGPXHURPK-UHFFFAOYSA-N,-3.404,321.28525,-63.96215,568.94791,6.51323,-1512.85783,-0.23623,-0.17216,-1512.91636,-0.24896,-0.16717,2631.120988408,-946.75404,-0.18508,-0.10901
9660,9809,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,OCLCGEZQMLGAKR-UHFFFAOYSA-N,-0.983,219.15258,-31.81943,411.61776,5.22205,-871.551,-0.1767,-0.11338,-871.5831,-0.1871,-0.11888,1248.130903675,-2441.16278,-0.25965,-0.17769
9661,9810,c1ccc(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,OCUVBNHUZRAAEP-UHFFFAOYSA-N,-2.726,297.6669,-54.44541,531.44671,6.20546,-1324.47496,-0.24168,-0.17792,-1324.5248,-0.24638,-0.16855,2153.252618057,-626.23255,-0.17352,-0.11171
9662,9811,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)c(N)c(n3)N,ODAIKJNJKPEBLW-UHFFFAOYSA-N,-4.013,218.92453,-29.00149,407.92526,5.19175,-871.56667,-0.18673,-0.11304,-871.59561,-0.19266,-0.11715,1257.687267424,-868.37769,-0.21845,-0.13091
9663,9812,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,ODILHYPAOCJOOK-UHFFFAOYSA-N,-3.172,386.93067,-37.13119,666.10181,7.31055,-3687.93949,-0.26368,-0.19887,-3687.97456,-0.25306,-0.18216,5059.373937419,-736.8433,-0.15969,-0.09405
9664,9813,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)cc(n3)O,OEBPCOOJCVAOSZ-UHFFFAOYSA-N,-2.883,238.7205,-38.14648,443.54717,5.48409,-792.13962,-0.15434,-0.08341,-792.18108,-0.17085,-0.10046,1226.789602382,-1097.05897,-0.17543,-0.10011
9665,9814,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,OECMFLOVRVHWJP-UHFFFAOYSA-N,-1.11,321.80967,-34.07194,565.30974,6.48337,-2441.14357,-0.25199,-0.17482,-2441.17539,-0.24994,-0.16403,2921.494917127,-792.13772,-0.16398,-0.10053
9666,9815,Nc1cccc(c12)cc3c(n2)cccn3,OEVWTXMOLIFJHD-UHFFFAOYSA-N,-3.06,297.47613,-53.09202,533.77433,6.22456,-1324.47497,-0.23511,-0.16819,-1324.5223,-0.24623,-0.16384,2186.1990093,-868.38314,-0.22057,-0.13048
9667,9816,c1cccc(c12)c(F)c3c(n2)c(F)c(F)cn3,OFJIXOICSGAKQI-UHFFFAOYSA-N,-3.649,236.29471,-37.29257,436.38784,5.42533,-792.12462,-0.15793,-0.09483,-792.16264,-0.16904,-0.10972,1232.001043205,-736.84697,-0.16868,-0.08979
9668,9817,c1cc(N)c(N)c(c12)cc3c(n2)ccc(n3)N,OFQTZKSUVHCWNB-UHFFFAOYSA-N,-3.348,223.72251,-29.83734,414.62152,5.2467,-946.72489,-0.18661,-0.10876,-946.75495,-0.19171,-0.11356,1390.887761661,-3687.98426,-0.27169,-0.20794
9669,9818,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,OGGVHSIAMHUYDL-UHFFFAOYSA-N,-2.873,311.65334,-29.69938,533.32669,6.22089,-2441.14503,-0.25558,-0.18156,-2441.17285,-0.24408,-0.16829,3099.889046651,-946.72765,-0.18572,-0.10416
9670,9819,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cccn3,OIPFEUZHAHDWTN-UHFFFAOYSA-N,-3.493,245.40559,-39.04959,450.82028,5.54378,-847.43469,-0.15067,-0.08206,-847.476,-0.16688,-0.09754,1366.116866517,-736.86382,-0.15812,-0.07937
9671,9820,c1c(F)c(F)cc(c12)c(F)c3c(n2)cccn3,OIYOZKGMNAZPTD-UHFFFAOYSA-N,-3.611,290.27524,-34.25987,516.81426,6.08538,-1817.7412,-0.25415,-0.16719,-1817.77413,-0.24178,-0.15541,2086.592599997,-736.85163,-0.15885,-0.09131
9672,9821,c1cc(N)cc(c12)cc3c(n2)cc(N)c(n3)N,OIYSHQCBCUXMJR-UHFFFAOYSA-N,-3.4,219.45138,-29.60231,414.34492,5.24443,-681.51903,-0.18529,-0.10124,-681.54778,-0.19475,-0.11547,983.265239349,-2441.18801,-0.26377,-0.18027
9673,9822,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,OKIMGBKZDZUJAQ-UHFFFAOYSA-N,-0.769,226.41476,-13.73922,425.28516,5.33422,-967.5283,-0.22593,-0.13723,-967.53733,-0.22515,-0.1363,1221.432862921,-736.85539,-0.16067,-0.08612
9674,9823,c1c(O)cc(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,OKLVIAPHTRWXRA-UHFFFAOYSA-N,-2.916,393.12972,-44.09631,646.84919,7.15255,-3687.92115,-0.25678,-0.19284,-3687.9645,-0.25066,-0.18031,5145.903759975,-868.39605,-0.21527,-0.13397
9675,9824,c1cccc(c12)c(N)c3c(n2)c(N)cc(n3)N,OLEVFQMQCAAUSW-UHFFFAOYSA-N,-3.361,226.54345,-13.87984,425.31315,5.33445,-967.51706,-0.21902,-0.13946,-967.52653,-0.21878,-0.13911,1225.769403017,-1324.49033,-0.23219,-0.16575
9676,9825,Nc1cccc(c12)cc3c(n2)cc(N)c(n3)N,OLILUVUCGBBPIK-UHFFFAOYSA-N,-3.347,230.32641,-44.08406,427.22454,5.35013,-1021.8512,-0.17567,-0.1102,-1021.89675,-0.18177,-0.11813,1511.075535169,-3064.58708,-0.27439,-0.19405
9677,9826,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,OLSRKBKNMMRBQE-UHFFFAOYSA-N,-1.131,244.20729,-13.64391,449.25057,5.5309,-1264.96591,-0.23048,-0.14727,-1264.97494,-0.22613,-0.14248,1659.212274448,-2441.17723,-0.26766,-0.18191
9678,9827,c1c(N)ccc(c12)cc3c(n2)c(N)cc(n3)N,OLUTYCUXNQKBGD-UHFFFAOYSA-N,-3.326,244.46389,-35.52698,445.83298,5.50285,-847.45008,-0.1437,-0.07265,-847.48723,-0.15934,-0.08826,1389.424803893,-1324.48815,-0.23285,-0.15375
9679,9828,Fc1ccc(F)c(c12)cc3c(n2)ccc(n3)F,OMGBQOLHLXDSEA-UHFFFAOYSA-N,-3.665,224.19661,-36.29077,419.00723,5.2827,-946.70876,-0.17963,-0.10831,-946.74629,-0.18926,-0.1151,1375.697206223,-681.5524,-0.17606,-0.09456
9680,9829,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,OMHMSYBPULFUMH-UHFFFAOYSA-N,-3.152,275.93685,-43.98073,499.54906,5.94368,-1136.06924,-0.22545,-0.14482,-1136.10851,-0.22975,-0.15054,1817.661184053,-958.06624,-0.14401,-0.07065
9681,9830,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,OMNCCBINRHBDQJ-UHFFFAOYSA-N,-0.815,358.17985,-41.82992,607.17979,6.82699,-3064.55286,-0.26646,-0.19396,-3064.59349,-0.25437,-0.17558,3970.0943492,-2441.16553,-0.26722,-0.18206
9682,9831,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,ONFCIACIJMOBEN-UHFFFAOYSA-N,-1.122,237.56133,-40.7537,442.90403,5.47881,-792.12856,-0.16092,-0.0875,-792.16946,-0.17497,-0.1048,1223.19121418,-796.42063,-0.18426,-0.11612
9683,9832,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,OOMAGGDRYCTWOG-UHFFFAOYSA-N,-3.18,246.96436,-41.52766,452.76306,5.55972,-847.45005,-0.15094,-0.07088,-847.49366,-0.17023,-0.08777,1362.485344803,-792.1513,-0.13193,-0.08307
9684,9833,c1cccc(c12)cc3c(n2)c(N)cc(n3)N,OPCIELLJHYWBOP-UHFFFAOYSA-N,-2.684,239.13446,-12.27864,444.69944,5.49355,-1165.81728,-0.2293,-0.14554,-1165.82465,-0.22494,-0.1409,1486.85659667,-3064.57793,-0.2803,-0.1974
9685,9834,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,ORAICNBAMUCXIL-UHFFFAOYSA-N,-4.138,219.89363,-13.89165,414.37856,5.24471,-868.37403,-0.22146,-0.13242,-868.3837,-0.22355,-0.13447,1102.837397538,-847.45182,-0.14323,-0.0809
9686,9835,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cccn3,ORIPUOSTKYYIBM-UHFFFAOYSA-N,-1.033,245.49882,-39.29738,448.2988,5.52308,-847.45443,-0.14737,-0.07557,-847.49481,-0.16373,-0.09074,1378.206621814,-871.57127,-0.19018,-0.10197
9687,9836,Oc1c(O)ccc(c12)cc3c(n2)ccc(n3)O,ORNWHBQIUCRJAX-UHFFFAOYSA-N,-2.994,246.42105,-39.19665,454.46577,5.5737,-847.42994,-0.15414,-0.08832,-847.46857,-0.16813,-0.10337,1362.396439586,-946.72085,-0.18278,-0.10599
9688,9837,Nc1ccc(N)c(c12)cc3c(n2)c(N)cc(n3)N,OSPOXYLICDWWJP-UHFFFAOYSA-N,-3.676,239.14441,-12.77658,445.9645,5.50393,-1165.82481,-0.23419,-0.14271,-1165.83273,-0.23005,-0.13935,1492.703423137,-847.45046,-0.15772,-0.08261
9689,9838,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,OSQRZRUJBGRQEA-UHFFFAOYSA-N,-0.921,229.19737,-33.34285,427.18574,5.34981,-736.82626,-0.1338,-0.0931,-736.85714,-0.14867,-0.10818,1110.380221389,-1512.88468,-0.23697,-0.17131
9690,9839,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cc(cn3)N,OSSBBHVPTVNWFE-UHFFFAOYSA-N,-3.991,320.15161,-63.309,562.74297,6.4623,-1512.84555,-0.23429,-0.15804,-1512.90361,-0.24407,-0.16135,2656.561835608,-871.56697,-0.17635,-0.11284
9691,9840,c1c(O)c(O)cc(c12)cc3c(n2)cc(O)c(n3)O,OTAQCTYFEPZNKY-UHFFFAOYSA-N,-2.793,228.4576,-35.6369,429.03935,5.36503,-736.82805,-0.16214,-0.09155,-736.8638,-0.17591,-0.10654,1103.629157844,-1324.49917,-0.24229,-0.17698
9692,9841,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)c(cn3)O,OTMCHQRHZPJJCJ-UHFFFAOYSA-N,-2.936,356.70396,-38.1516,596.89706,6.7426,-3064.55462,-0.27292,-0.19796,-3064.59219,-0.25746,-0.17852,4087.625290252,-871.58298,-0.18622,-0.11234
9693,9842,c1c(N)c(N)c(N)c(c12)cc3c(n2)cc(N)c(n3)N,OTQYZHSCPAYNOE-UHFFFAOYSA-N,-3.925,269.85869,-43.56792,486.09805,5.8333,-1136.08529,-0.22993,-0.15972,-1136.12451,-0.24253,-0.15629,1829.229329596,-3687.98164,-0.2636,-0.19723
9694,9843,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,OTUBXCWLGVSWBP-UHFFFAOYSA-N,-3.004,210.71139,-24.32043,400.94358,5.13445,-626.21539,-0.18692,-0.10606,-626.23738,-0.19473,-0.11852,872.953059255,-792.15755,-0.15425,-0.0834
9695,9844,c1cc(O)c(O)c(c12)c(O)c3c(n2)cc(cn3)O,OUBKCJGNOJPWRY-UHFFFAOYSA-N,-3.033,364.65742,-42.48024,623.94017,6.96454,-3064.55903,-0.27799,-0.1961,-3064.60113,-0.26299,-0.17674,3889.644992634,-2441.17244,-0.25208,-0.17381
9696,9845,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,OUCNRISNWDPXQM-UHFFFAOYSA-N,-3.053,268.46893,-45.79743,482.55303,5.8042,-1136.0801,-0.23015,-0.15878,-1136.12239,-0.24225,-0.15351,1835.515564237,-1324.49823,-0.23593,-0.16754
9697,9846,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)ccn3,OUOQIVSSGONOKE-UHFFFAOYSA-N,-3.034,428.73635,-49.7857,716.20292,7.72172,-4311.34922,-0.28306,-0.21913,-4311.40006,-0.26964,-0.19674,6372.357206867,-792.1424,-0.15765,-0.09458
9698,9847,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,OUQJGOHYNPGANH-UHFFFAOYSA-N,-0.756,228.89313,-40.20808,425.34274,5.33469,-1021.8776,-0.16463,-0.11003,-1021.91981,-0.17672,-0.11261,1517.677292214,-946.74261,-0.186,-0.10806
9699,9848,c1c(N)cc(N)c(c12)cc3c(n2)c(N)cc(n3)N,OUSRMUFTPXRNCB-UHFFFAOYSA-N,-3.554,247.28538,-40.11239,456.61023,5.59129,-847.43645,-0.15428,-0.08297,-847.47862,-0.1703,-0.09907,1347.403658475,-2441.17444,-0.25493,-0.18044
9700,9849,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,OVACCNKIXKAXLI-UHFFFAOYSA-N,-1.101,238.36973,-35.84628,443.44126,5.48322,-792.13843,-0.16562,-0.08656,-792.17582,-0.18065,-0.10189,1226.172122761,-847.4546,-0.15052,-0.08183
9701,9850,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,OVFMVWNAQRJFOW-UHFFFAOYSA-N,-2.689,237.94622,-35.44905,440.13652,5.4561,-792.14475,-0.1489,-0.08168,-792.18154,-0.16502,-0.09749,1238.724060004,-1817.76256,-0.25385,-0.16652
9702,9851,c1cc(N)c(N)c(c12)cc3c(n2)c(N)c(cn3)N,OVWUCMCADJMOOC-UHFFFAOYSA-N,-3.527,363.01565,-38.83181,615.65902,6.89657,-3064.55608,-0.27153,-0.19344,-3064.59373,-0.2553,-0.17701,3941.294098901,-681.53322,-0.18513,-0.10126
9703,9852,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ccn3,OWBCPOMDGQRAQC-UHFFFAOYSA-N,-2.761,225.96686,-28.33802,417.23468,5.26815,-736.84489,-0.15637,-0.08179,-736.87106,-0.16853,-0.09428,1136.57325838,-967.54335,-0.2254,-0.1368
9704,9853,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,OWEYMDWSLNPKSY-UHFFFAOYSA-N,-1.078,221.56444,-30.57952,417.08137,5.26689,-871.56306,-0.18683,-0.11165,-871.59257,-0.1936,-0.1183,1230.245828195,-3687.96172,-0.25694,-0.19129
9705,9854,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cc(cn3)N,OWRQXOIUULPHQX-UHFFFAOYSA-N,-3.984,344.72842,-74.49494,604.12667,6.80193,-1701.22788,-0.23597,-0.16146,-1701.29627,-0.24492,-0.16531,3129.936104916,-967.53347,-0.21845,-0.13893
9706,9855,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,OWYKAXPYQJKETF-UHFFFAOYSA-N,-1.942,300.48782,-51.95803,536.5574,6.2474,-1324.46405,-0.23264,-0.15507,-1324.51104,-0.23703,-0.15857,2206.52727426,-1021.8706,-0.17494,-0.10945
9707,9856,c1c(N)c(N)cc(c12)cc3c(n2)cccn3,OZAWGMKXQOGRHF-UHFFFAOYSA-N,-2.434,246.32645,-32.12052,452.80436,5.56006,-947.70016,-0.2273,-0.1568,-947.72763,-0.23453,-0.15732,1429.716718182,-1264.98497,-0.22963,-0.14641
9708,9857,c1c(F)c(F)c(F)c(c12)cc3c(n2)ccc(n3)F,OZCMSOZOJXXUEK-UHFFFAOYSA-N,-4.194,234.07279,-28.79632,431.7644,5.38739,-792.1276,-0.14417,-0.09271,-792.15606,-0.15568,-0.10553,1260.314138411,-847.4688,-0.14365,-0.07263
9709,9858,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,OZIXVNRRDSRWFN-UHFFFAOYSA-N,-0.634,273.42649,-44.00715,494.72094,5.90406,-1136.09188,-0.23282,-0.16451,-1136.13003,-0.24338,-0.16098,1776.050445814,-946.72656,-0.17914,-0.1077
9710,9859,Fc1cc(F)c(F)c(c12)cc3c(n2)cc(F)cn3,PASRARWOGNKLPT-UHFFFAOYSA-N,-4.178,367.36887,-42.99292,629.57717,7.0108,-3064.55723,-0.27922,-0.19502,-3064.60017,-0.26119,-0.17368,3911.429003168,-1136.09075,-0.2252,-0.14433
9711,9860,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)c(cn3)O,PBVGWATVOAIKJC-UHFFFAOYSA-N,-3.037,221.45377,-35.78842,416.31381,5.26059,-871.56379,-0.18721,-0.10379,-871.60036,-0.19843,-0.11315,1233.338895572,-3064.58813,-0.26591,-0.19257
9712,9861,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,PCBRIQOKZQJKCF-UHFFFAOYSA-N,-4.659,243.75736,-13.25016,446.34735,5.50707,-1264.94831,-0.2291,-0.14775,-1264.9568,-0.22511,-0.14353,1660.258651784,-792.14608,-0.16077,-0.08759
9713,9862,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,PCGDKZLYPJVUBB-UHFFFAOYSA-N,-4.058,207.1527,-15.68304,394.15469,5.07874,-670.06483,-0.20983,-0.12438,-670.07721,-0.2158,-0.13093,883.06861126,-847.47021,-0.15082,-0.07081
9714,9863,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cc(cn3)O,PCGUIXQQXBSZPB-UHFFFAOYSA-N,-2.907,254.7352,-45.86162,466.09767,5.66916,-902.73696,-0.15502,-0.07984,-902.78482,-0.16957,-0.09646,1487.77261632,-1165.83571,-0.22859,-0.14481
9715,9864,c1cccc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,PDJDZQQFLPNVLJ-UHFFFAOYSA-N,-2.905,230.43664,-14.15421,428.727,5.36246,-1066.65065,-0.22166,-0.13919,-1066.66057,-0.2221,-0.1387,1392.721590239,-868.38866,-0.221,-0.13188
9716,9865,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,PDWFCUPAAACTOQ-UHFFFAOYSA-N,-0.832,262.92284,-48.19697,476.16336,5.75176,-958.04013,-0.15184,-0.08099,-958.08882,-0.16584,-0.09594,1638.306729264,-847.47328,-0.14735,-0.07552
9717,9866,c1c(N)c(N)c(N)c(c12)cc3c(n2)ccc(n3)N,PEGFSHKQJZTPRT-UHFFFAOYSA-N,-3.682,296.58509,-36.66234,534.91251,6.2339,-1817.73792,-0.24722,-0.15948,-1817.77282,-0.23777,-0.15066,2002.175013891,-847.45103,-0.15379,-0.08799
9718,9867,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)cc(n3)N,PEUUGQSCJOZTJG-UHFFFAOYSA-N,-3.992,244.09729,-33.74957,447.78967,5.51891,-947.67909,-0.21789,-0.13518,-947.70937,-0.22998,-0.14322,1480.425882144,-1165.84291,-0.23343,-0.14192
9719,9868,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cc(F)c(n3)F,PFRKHPNDBKFTGS-UHFFFAOYSA-N,-4.881,415.15744,-43.89662,649.06965,7.17077,-4311.31467,-0.26646,-0.21459,-4311.35737,-0.25786,-0.2006,6715.674235191,-736.84058,-0.13405,-0.09317
9720,9869,c1c(F)ccc(c12)c(F)c3c(n2)cc(F)cn3,PFSKVUFWDLGGHK-UHFFFAOYSA-N,-3.696,221.49092,-36.60656,414.82447,5.24837,-871.5421,-0.17432,-0.11229,-871.57939,-0.18319,-0.12129,1233.804133961,-1512.8729,-0.23441,-0.15733
9721,9870,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)cc(n3)N,PHJHWIXFKYDCGJ-UHFFFAOYSA-N,-3.984,228.09284,-33.08135,422.1881,5.3088,-1021.87277,-0.17247,-0.10545,-1021.90766,-0.17996,-0.11241,1541.058608323,-736.84435,-0.16216,-0.09158
9722,9871,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)ccc(n3)N,PIHHAYACFWBLQE-UHFFFAOYSA-N,-3.982,216.73852,-29.71153,410.56391,5.2134,-796.4043,-0.18862,-0.11517,-796.43258,-0.1963,-0.12129,1103.573566472,-3064.58936,-0.2719,-0.19648
9723,9872,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,PIISYMMEXLBYNS-UHFFFAOYSA-N,-4.942,274.98172,-23.83,491.11523,5.87447,-1817.73676,-0.23555,-0.15849,-1817.75704,-0.24132,-0.15397,2185.276927309,-1136.10659,-0.23085,-0.15904
9724,9873,Nc1ccc(N)c(c12)cc3c(n2)ccc(n3)N,PJEOZPZSPXTZFO-UHFFFAOYSA-N,-3.371,274.35568,-44.1565,493.33639,5.8927,-1136.0847,-0.22858,-0.16248,-1136.12412,-0.23897,-0.1577,1811.196497432,-626.22821,-0.18677,-0.10604
9725,9874,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,PJODSAUVTHGGHG-UHFFFAOYSA-N,-2.927,272.71144,-44.36048,487.79495,5.84722,-1136.08552,-0.22134,-0.16457,-1136.12584,-0.23821,-0.1613,1805.507784604,-3064.59454,-0.27667,-0.19464
9726,9875,c1ccc(N)c(c12)cc3c(n2)cc(N)c(n3)N,PJTYHOHSLWPEKO-UHFFFAOYSA-N,-3.315,266.57587,-43.01164,479.83863,5.78193,-1136.0647,-0.2226,-0.14297,-1136.10362,-0.23311,-0.14999,1877.078161066,-1136.10148,-0.23061,-0.15814
9727,9876,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,PLRSGRDILOIPOO-UHFFFAOYSA-N,-0.861,381.16666,-39.95158,651.16032,7.18793,-3687.94532,-0.26916,-0.20223,-3687.98416,-0.25956,-0.18289,5177.23704525,-4311.39535,-0.28208,-0.21708
9728,9877,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cccn3,PMBZGRMQICEESG-UHFFFAOYSA-N,-2.931,427.88658,-42.69768,729.48528,7.83072,-4311.34993,-0.28212,-0.21724,-4311.39239,-0.26565,-0.19552,6280.486284375,-1021.89599,-0.16419,-0.10924
9729,9878,c1cccc(c12)cc3c(n2)cc(cn3)N,PMRPDRMIOYWJSC-UHFFFAOYSA-N,-2.966,433.86751,-48.88836,716.03738,7.72036,-4311.32197,-0.27841,-0.21322,-4311.37074,-0.26484,-0.19485,6360.660900481,-847.45731,-0.15418,-0.08286
9730,9879,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,PMYHWPPZYWZRSR-UHFFFAOYSA-N,-0.844,405.57692,-52.02711,679.63196,7.42159,-3687.93403,-0.26651,-0.19909,-3687.98698,-0.25659,-0.18295,4998.17462498,-792.15662,-0.16542,-0.0865
9731,9880,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cccn3,PNLJMVQKTCQDMH-UHFFFAOYSA-N,-2.927,326.28424,-34.11146,566.5049,6.49318,-2441.13956,-0.25117,-0.17646,-2441.17257,-0.24152,-0.16136,2933.267809148,-792.16192,-0.14879,-0.08164
9732,9881,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,POIZZZOOHWRTAP-UHFFFAOYSA-N,-0.728,276.94269,-24.24806,489.47215,5.86099,-1817.73072,-0.23097,-0.15829,-1817.75212,-0.23212,-0.15137,2192.369076166,-3064.59179,-0.27034,-0.19191
9733,9882,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,POPWMOJYEDDWIL-UHFFFAOYSA-N,-3.069,221.42062,-37.3327,415.17866,5.25127,-871.54005,-0.17053,-0.11395,-871.578,-0.18011,-0.12318,1233.449127755,-736.85918,-0.15645,-0.082
9734,9883,Nc1c(N)c(N)cc(c12)cc3c(n2)cc(N)c(n3)N,POSBKKSIQQJYFV-UHFFFAOYSA-N,-3.987,230.97604,-38.837,427.996,5.35646,-1021.88239,-0.17516,-0.10118,-1021.92313,-0.18774,-0.10884,1519.972924124,-871.57935,-0.18635,-0.11118
9735,9884,c1c(N)ccc(c12)cc3c(n2)c(N)c(N)c(n3)N,PPBPLWIIVHMYCI-UHFFFAOYSA-N,-3.599,273.23913,-42.0829,493.42815,5.89345,-1136.08813,-0.23734,-0.16274,-1136.12507,-0.23922,-0.1593,1804.530625111,-1701.25808,-0.23576,-0.16083
9736,9885,Nc1cc(N)cc(c12)c(N)c3c(n2)ccc(n3)N,PPKOSINJLYBSAG-UHFFFAOYSA-N,-3.687,224.66951,-15.89641,417.19504,5.26782,-967.51459,-0.21582,-0.1353,-967.52699,-0.21745,-0.13744,1261.781319263,-1324.48756,-0.23248,-0.15435
9737,9886,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,PPUDGKIFQPGSAS-UHFFFAOYSA-N,-0.828,383.01767,-40.07619,664.32673,7.29598,-3687.95004,-0.28106,-0.20719,-3687.98978,-0.26762,-0.18706,5276.432168304,-947.71713,-0.22754,-0.15637
9738,9887,Nc1cccc(c12)c(N)c3c(n2)c(N)ccn3,PQGGNVCXOBAZPX-UHFFFAOYSA-N,-3.242,233.70372,-13.43922,437.53328,5.43473,-1066.67346,-0.22901,-0.14051,-1066.68252,-0.22535,-0.13729,1344.160005421,-792.14362,-0.14405,-0.09254
9739,9888,Oc1c(O)c(O)cc(c12)cc3c(n2)ccc(n3)O,PRICOCIOFLQTNE-UHFFFAOYSA-N,-2.986,317.97152,-30.84332,551.03485,6.36622,-2441.1491,-0.26187,-0.18322,-2441.17778,-0.2532,-0.16677,3003.882610736,-1136.1138,-0.23374,-0.1639
9740,9889,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,PRXNJDOMGSQVGZ-UHFFFAOYSA-N,-2.384,317.4497,-40.69812,546.32062,6.32753,-2441.13621,-0.25785,-0.19788,-2441.17789,-0.25227,-0.17769,3119.220908877,-3064.59492,-0.27787,-0.19345
9741,9890,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,PSDNCJMBVLMYEU-UHFFFAOYSA-N,-3.143,235.61591,-29.43575,435.61011,5.41895,-792.13116,-0.14713,-0.08471,-792.1623,-0.16223,-0.099,1250.037492541,-871.57939,-0.18689,-0.10345
9742,9891,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cccn3,PSFYTGSUJVKEML-UHFFFAOYSA-N,-3.197,233.01373,-13.59016,435.31312,5.41651,-1066.679,-0.2298,-0.1413,-1066.68786,-0.2272,-0.13891,1352.136724504,-1264.96781,-0.22825,-0.14687
9743,9892,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cccn3,PSKVNZCMKFEZGA-UHFFFAOYSA-N,-3.696,214.5426,-28.91554,401.62254,5.14002,-796.39383,-0.18421,-0.12054,-796.42223,-0.18864,-0.12548,1128.605730323,-670.07692,-0.20957,-0.12414
9744,9893,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,PSKVOPALAWIRQE-UHFFFAOYSA-N,-2.943,226.20455,-13.5306,425.45685,5.33563,-967.52802,-0.2215,-0.13579,-967.53762,-0.22101,-0.13641,1239.400290191,-902.75912,-0.15475,-0.07963
9745,9894,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,PSPFPNAHSUCDFN-UHFFFAOYSA-N,-0.738,297.55533,-53.64296,531.83258,6.20863,-1324.47582,-0.23798,-0.16873,-1324.52412,-0.24343,-0.16599,2190.044194682,-796.40678,-0.18875,-0.11514
9746,9895,c1c(O)c(O)cc(c12)c(O)c3c(n2)ccc(n3)O,PTGTVTFCWKPRDT-UHFFFAOYSA-N,-3.013,324.92301,-63.19992,571.24245,6.53206,-1512.84486,-0.2333,-0.15928,-1512.90205,-0.23819,-0.16286,2671.621040711,-1066.6681,-0.22096,-0.13856
9747,9896,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)cn3,PTOHXGDVYFRINF-UHFFFAOYSA-N,-4.599,237.25275,-40.53133,440.79804,5.46153,-792.12956,-0.15897,-0.08308,-792.17225,-0.17545,-0.09943,1225.668536997,-958.06232,-0.15149,-0.08063
9748,9897,Fc1cccc(c12)cc3c(n2)cccn3,PTPXTJXVFAQTNH-UHFFFAOYSA-N,-3.568,245.13109,-35.36395,449.61258,5.53387,-847.44141,-0.14237,-0.07679,-847.47852,-0.1596,-0.09142,1377.52574233,-1817.7601,-0.24658,-0.1589
9749,9898,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)c(N)c(n3)N,PTUYDHAOWINWRV-UHFFFAOYSA-N,-3.974,244.05945,-40.96395,449.39507,5.53208,-847.4331,-0.14883,-0.08249,-847.47562,-0.164,-0.09848,1371.833210463,-947.69671,-0.21805,-0.13484
9750,9899,Oc1c(O)c(O)cc(c12)cc3c(n2)cccn3,PTVZJWLPAFTTCL-UHFFFAOYSA-N,-3.045,224.98784,-24.57981,417.31609,5.26882,-736.83902,-0.1642,-0.08494,-736.86324,-0.17614,-0.0969,1136.56369834,-4311.36073,-0.26581,-0.21295
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9857,10006,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,RNUYZWAUGJEJNK-UHFFFAOYSA-N,-2.934,359.44513,-39.71089,628.05571,6.99831,-3064.54002,-0.26742,-0.18886,-3064.57833,-0.25711,-0.17303,3948.728460394,-871.5664,-0.18601,-0.10262
9858,10007,Fc1c(F)ccc(c12)cc3c(n2)cc(F)cn3,RNZMHXVYBLESGQ-UHFFFAOYSA-N,-3.785,219.08269,-15.14501,412.22458,5.22703,-868.36334,-0.21693,-0.13165,-868.37497,-0.22048,-0.13446,1123.014712214,-902.7752,-0.14643,-0.07082
9859,10008,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,ROAQFBSXRRABIT-UHFFFAOYSA-N,-0.862,253.76849,-42.35933,462.48903,5.63954,-902.7392,-0.13314,-0.07653,-902.78294,-0.15102,-0.09155,1507.683868879,-946.73693,-0.17493,-0.11609
9860,10009,Fc1cc(F)cc(c12)cc3c(n2)c(F)cc(n3)F,ROHXCULWRALDCR-UHFFFAOYSA-N,-4.205,232.95309,-13.11049,436.10914,5.42305,-1066.6814,-0.23077,-0.13926,-1066.68979,-0.22792,-0.13696,1349.161732704,-967.53791,-0.22497,-0.13558
9861,10010,c1cc(O)cc(c12)c(O)c3c(n2)cccn3,ROXPBNDZUHZMDN-UHFFFAOYSA-N,-3.208,276.61659,-46.04175,501.68854,5.96124,-1136.09562,-0.23116,-0.16453,-1136.13641,-0.24237,-0.1577,1749.051835099,-967.52539,-0.22063,-0.13427
9862,10011,c1cc(O)cc(c12)cc3c(n2)c(O)c(O)c(n3)O,RPDXCHYUIXVZGD-UHFFFAOYSA-N,-2.997,342.37562,-73.36345,593.51299,6.71483,-1701.2211,-0.23604,-0.16129,-1701.288,-0.244,-0.16478,3174.404351522,-847.45938,-0.14305,-0.08555
9863,10012,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)cc(n3)N,RPERHUHOLVSGED-UHFFFAOYSA-N,-3.995,318.06944,-62.56258,552.7891,6.38061,-1512.84882,-0.23303,-0.17073,-1512.90605,-0.24424,-0.16759,2743.918021744,-792.15141,-0.15174,-0.08663
9864,10013,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)c(cn3)O,RQDGIDICHPUDQY-UHFFFAOYSA-N,-2.827,246.36979,-35.8411,450.86892,5.54418,-947.69438,-0.23076,-0.15105,-947.72653,-0.23588,-0.14682,1440.169502424,-1324.49779,-0.23687,-0.16817
9865,10014,c1c(F)c(F)cc(c12)c(F)c3c(n2)cc(F)cn3,RQVDCXRBINLRBO-UHFFFAOYSA-N,-4.338,272.13803,-42.34312,490.89165,5.87264,-1136.09355,-0.23352,-0.16554,-1136.13002,-0.24418,-0.16127,1774.214616091,-1817.76428,-0.25402,-0.16613
9866,10015,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cccn3,RRFQWXMHMRRPPS-UHFFFAOYSA-N,-4.092,320.77662,-63.22927,568.16527,6.5068,-1512.85626,-0.24322,-0.17214,-1512.91361,-0.25028,-0.16855,2629.211638349,-3064.59357,-0.27027,-0.18783
9867,10016,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)cc(n3)N,RRKORSRCXCEJJE-UHFFFAOYSA-N,-3.976,226.86969,-12.86837,426.26263,5.34224,-967.53516,-0.22548,-0.13772,-967.54324,-0.2241,-0.13669,1214.1493249,-868.38134,-0.22016,-0.13296
9868,10017,c1cc(N)c(N)c(c12)c(N)c3c(n2)ccc(n3)N,RRXBKNCMGIZBPY-UHFFFAOYSA-N,-3.699,226.39102,-14.22392,421.4584,5.30281,-967.51293,-0.21821,-0.13884,-967.52305,-0.21802,-0.13925,1238.663904255,-2441.16265,-0.26006,-0.18855
9869,10018,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,RSGOVLKBNXPSFW-UHFFFAOYSA-N,-3.127,387.9966,-44.10612,660.12901,7.26153,-3687.92401,-0.27046,-0.20543,-3687.9685,-0.25823,-0.18932,5169.364037898,-1136.09327,-0.22453,-0.14593
9870,10019,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cccn3,RSXKZYBOXIHSIE-UHFFFAOYSA-N,-1.268,396.6764,-44.23629,703.49125,7.61739,-3687.94779,-0.27975,-0.20609,-3687.99143,-0.26584,-0.18772,5069.267598744,-3064.57086,-0.26081,-0.1921
9871,10020,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,RTJZZKNDHBPRTL-UHFFFAOYSA-N,-0.793,232.57389,-13.79932,433.29946,5.39999,-1066.66676,-0.22853,-0.13951,-1066.6761,-0.22715,-0.13826,1359.12639795,-721.25981,-0.18785,-0.11849
9872,10021,c1cc(F)cc(c12)cc3c(n2)c(F)c(F)cn3,RTNUQTMKKLCRET-UHFFFAOYSA-N,-3.859,254.91052,-45.22681,464.31427,5.65452,-902.74219,-0.15383,-0.08028,-902.78865,-0.16853,-0.09621,1492.853320253,-3064.57522,-0.26862,-0.19577
9873,10022,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,RTXUTMBZKDSCSJ-UHFFFAOYSA-N,-1.259,212.92331,-15.13548,403.42844,5.15484,-769.22006,-0.2152,-0.12746,-769.23114,-0.22008,-0.13221,996.378507384,-769.24293,-0.21617,-0.12693
9874,10023,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,RUDDJXZQSHMLHT-UHFFFAOYSA-N,-2.948,237.85973,-36.45466,440.63848,5.46022,-792.12604,-0.15932,-0.0913,-792.16343,-0.17262,-0.10722,1224.385627115,-681.53968,-0.16642,-0.09609
9875,10024,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,RUJJRZKZSASYLR-UHFFFAOYSA-N,-0.862,244.33542,-13.22973,449.55298,5.53338,-1264.96606,-0.22848,-0.14771,-1264.9746,-0.22324,-0.14314,1656.201394807,-1817.74489,-0.23532,-0.16338
9876,10025,Oc1cccc(c12)c(O)c3c(n2)cccn3,RUXRKPONMGEWHI-UHFFFAOYSA-N,-3.096,220.27237,-30.14724,412.78006,5.23159,-871.55947,-0.1876,-0.10893,-871.58915,-0.19452,-0.11571,1244.323078374,-1066.69682,-0.22327,-0.14195
9877,10026,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,RVFAWBTXFJVAAA-UHFFFAOYSA-N,-0.897,360.02407,-38.75518,625.58248,6.97801,-3064.5632,-0.28343,-0.20578,-3064.60224,-0.26617,-0.18158,3999.967651877,-847.45595,-0.1515,-0.07869
9878,10027,c1cccc(c12)c(F)c3c(n2)ccc(n3)F,RVMSTKXIGTZLTF-UHFFFAOYSA-N,-3.681,228.81807,-33.83819,426.74257,5.34618,-736.83759,-0.15836,-0.08684,-736.87003,-0.17243,-0.10267,1112.885424558,-847.45957,-0.14071,-0.08174
9879,10028,c1cc(N)cc(c12)c(N)c3c(n2)cccn3,RVNTVSXMMHJBSH-UHFFFAOYSA-N,-2.939,226.90802,-33.6725,424.20688,5.32537,-736.81708,-0.17129,-0.10026,-736.85013,-0.17916,-0.11481,1110.964043855,-1324.49892,-0.23393,-0.17787
9880,10029,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,RVUUGKAESAQVMT-UHFFFAOYSA-N,-1.145,214.46572,-14.16682,407.18395,5.18566,-769.22377,-0.21909,-0.12905,-769.23385,-0.22208,-0.13209,973.322969497,-769.24701,-0.21887,-0.1286
9881,10030,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)cc(n3)F,RWCQMHHAWAEYJP-UHFFFAOYSA-N,-4.433,243.29984,-23.87502,443.92336,5.48718,-1194.33282,-0.23803,-0.15125,-1194.35446,-0.23371,-0.14299,1406.874434736,-1136.10285,-0.22927,-0.15064
9882,10031,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)ccn3,RWJJYYKCPWLUKR-UHFFFAOYSA-N,-4.099,220.60144,-27.73171,413.96836,5.24134,-871.57114,-0.1805,-0.11246,-871.5985,-0.18989,-0.11667,1247.218166082,-1701.2614,-0.24401,-0.17694
9883,10032,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)ccc(n3)N,RXOVZZHNCXAFMU-UHFFFAOYSA-N,-3.979,251.88076,-41.28407,456.44548,5.58994,-902.73648,-0.13845,-0.07792,-902.77817,-0.15294,-0.0933,1520.903686946,-1701.25912,-0.23932,-0.17263
9884,10033,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,RYNICJJGBJBNDS-UHFFFAOYSA-N,-3.092,246.78499,-44.94425,455.17836,5.57954,-847.43965,-0.15509,-0.07567,-847.48755,-0.17415,-0.09261,1351.460616304,-3687.96427,-0.26218,-0.19355
9885,10034,c1c(F)ccc(c12)cc3c(n2)ccc(n3)F,RYRHQKAURXZQGC-UHFFFAOYSA-N,-3.65,395.13586,-46.50185,694.80138,7.54608,-3687.95105,-0.2762,-0.20424,-3687.99786,-0.26225,-0.1827,5084.244197563,-721.2496,-0.19697,-0.11571
9886,10035,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,RZFCJSKVWSRHQH-UHFFFAOYSA-N,-2.912,233.98596,-45.86378,432.87946,5.39654,-1097.03211,-0.16792,-0.1004,-1097.08081,-0.17926,-0.10808,1668.482695712,-946.73328,-0.17327,-0.10538
9887,10036,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,SAVXKDJOHVLANE-UHFFFAOYSA-N,-2.24,219.30634,-15.22901,409.66961,5.20606,-868.36692,-0.21619,-0.13095,-868.37888,-0.21928,-0.13476,1130.270205464,-796.42202,-0.1939,-0.10882
9888,10037,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,SBAZPKNUKGQLSW-UHFFFAOYSA-N,-2.22,295.48402,-52.2704,526.41212,6.16414,-1324.47628,-0.24156,-0.16963,-1324.52254,-0.24846,-0.16597,2194.342419891,-1324.49579,-0.22496,-0.16779
9889,10038,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,SCIKOTMEDDMOGM-UHFFFAOYSA-N,-0.62,322.93972,-62.88507,571.25375,6.53215,-1512.84588,-0.23316,-0.16585,-1512.90368,-0.24489,-0.16466,2618.788642419,-3064.57507,-0.26697,-0.18744
9890,10039,c1ccc(O)c(c12)cc3c(n2)c(O)ccn3,SCLBIYVSBLUWJW-UHFFFAOYSA-N,-3.085,206.52437,-19.97165,396.20947,5.0956,-646.08543,-0.20487,-0.11498,-646.10214,-0.21364,-0.12376,874.979153377,-868.37862,-0.21639,-0.13116
9891,10040,c1cc(O)c(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,SCVDCYVTERTWCU-UHFFFAOYSA-N,-2.882,226.33492,-26.18332,421.15246,5.3003,-736.83431,-0.15736,-0.0937,-736.86009,-0.16979,-0.10517,1126.752938312,-902.75922,-0.13314,-0.07638
9892,10041,c1c(O)ccc(c12)c(O)c3c(n2)c(O)ccn3,SDLAWQMAERSYPV-UHFFFAOYSA-N,-3.418,419.95636,-41.89888,673.5578,7.37174,-4311.33789,-0.28036,-0.22099,-4311.38019,-0.26313,-0.20126,6482.81199108,-1066.69787,-0.23017,-0.1386
9893,10042,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,SDMQYHUMCZOANK-UHFFFAOYSA-N,-3.17,245.97879,-40.24961,450.63272,5.54224,-847.44127,-0.15456,-0.08612,-847.48193,-0.16857,-0.10084,1365.112887425,-1136.11695,-0.23197,-0.16378
9894,10043,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,SDRGNAUVTFPTBA-UHFFFAOYSA-N,-0.88,316.99875,-62.63902,553.36859,6.38537,-1512.84922,-0.23901,-0.17058,-1512.90696,-0.24752,-0.16798,2713.656309451,-1701.24995,-0.23549,-0.16071
9895,10044,Fc1c(F)ccc(c12)c(F)c3c(n2)cccn3,SETRRJSVLMETIE-UHFFFAOYSA-N,-3.761,253.90095,-42.28995,462.23726,5.63747,-902.74316,-0.13801,-0.07427,-902.78731,-0.15635,-0.08932,1506.637660317,-1512.87541,-0.23386,-0.16993
9896,10045,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,SFWIMPFXWIBAOU-UHFFFAOYSA-N,-3.998,246.97729,-42.27191,453.62803,5.56682,-847.44139,-0.15322,-0.08275,-847.48495,-0.16787,-0.09896,1359.779687871,-947.71176,-0.23142,-0.15051
9897,10046,c1c(F)c(F)cc(c12)c(F)c3c(n2)cc(F)c(n3)F,SGCBVCCNSHWLHA-UHFFFAOYSA-N,-4.582,449.93623,-47.61565,720.03823,7.75319,-4934.72556,-0.28031,-0.21749,-4934.77353,-0.26978,-0.19793,7757.939522143,-1136.11516,-0.23449,-0.16484
9898,10047,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)ccc(n3)C(=O)O,SHDHMHNBAHLFMB-UHFFFAOYSA-N,-2.897,298.85103,-55.55087,538.69606,6.26496,-1324.46247,-0.2307,-0.16211,-1324.51324,-0.24144,-0.159,2132.727989584,-1512.8828,-0.24361,-0.17138
9899,10048,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,SHJZGVZSBKZQAJ-UHFFFAOYSA-N,-2.43,362.4982,-39.66225,611.53466,6.86273,-3064.54205,-0.2685,-0.19886,-3064.58108,-0.25362,-0.18045,3947.708961532,-967.55047,-0.22504,-0.13715
9900,10049,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,SHRQKHTXWLHPIO-UHFFFAOYSA-N,-2.936,339.39866,-35.03252,594.80782,6.72545,-3064.52198,-0.27152,-0.19545,-3064.55725,-0.25992,-0.18083,4234.123865677,-967.53093,-0.21764,-0.13819
9901,10050,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cccn3,SHXNOEDKDDLIPJ-UHFFFAOYSA-N,-3.154,327.95582,-38.17961,564.10574,6.47349,-2441.13753,-0.266,-0.18839,-2441.17588,-0.25002,-0.16896,3002.757874184,-3687.96394,-0.2699,-0.20388
9902,10051,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,SJSVYGWFPQKITG-UHFFFAOYSA-N,-2.943,227.72673,-28.62933,424.13317,5.32476,-736.82428,-0.16735,-0.10059,-736.85259,-0.17636,-0.11388,1113.466978962,-3687.9891,-0.27898,-0.20458
9903,10052,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,SKHGMEXLENWVCD-UHFFFAOYSA-N,-2.964,237.47461,-38.45083,438.99796,5.44675,-792.12216,-0.14706,-0.09359,-792.16154,-0.16199,-0.10884,1229.828416372,-1066.68368,-0.22785,-0.13882
9904,10053,c1c(F)cc(F)c(c12)cc3c(n2)cc(F)c(n3)F,SKOFBWJZZKSJQE-UHFFFAOYSA-N,-4.281,213.34462,-13.62289,404.47773,5.16345,-769.22201,-0.21517,-0.13004,-769.23124,-0.21841,-0.13424,984.719360404,-902.76435,-0.15365,-0.0802
9905,10054,Fc1ccc(F)c(c12)cc3c(n2)c(F)c(F)cn3,SKZPTTDVRDFHGD-UHFFFAOYSA-N,-4.059,219.62428,-13.03235,415.22999,5.2517,-868.37757,-0.22076,-0.13123,-868.38627,-0.22221,-0.13383,1114.724584577,-769.23373,-0.21478,-0.12708
9906,10055,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,SLTJCNAVVNCYQM-UHFFFAOYSA-N,-0.671,229.50131,-31.40441,429.81707,5.37141,-736.83455,-0.15582,-0.09488,-736.86515,-0.16965,-0.10902,1104.397396709,-792.14291,-0.15911,-0.09127
9907,10056,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,SLZXQERJUZMUCI-UHFFFAOYSA-N,-0.669,320.18238,-61.49072,563.74281,6.47051,-1512.84644,-0.2338,-0.15916,-1512.90274,-0.24343,-0.16308,2686.319874842,-1264.98523,-0.22768,-0.14681
9908,10057,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)c(F)cn3,SMEZJZMHQNAXIY-UHFFFAOYSA-N,-4.529,349.76935,-33.70037,611.96434,6.86625,-3064.54242,-0.26937,-0.19375,-3064.57478,-0.25562,-0.17885,4095.608427335,-871.57568,-0.18712,-0.10839
9909,10058,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)c(N)c(n3)N,SMQRRLCUGVPCKZ-UHFFFAOYSA-N,-3.971,225.59332,-13.69969,422.39955,5.31054,-967.50555,-0.22075,-0.13732,-967.51477,-0.22184,-0.13768,1244.394305255,-3064.59722,-0.28262,-0.2042
9910,10059,c1cc(F)cc(c12)c(F)c3c(n2)cccn3,SMXASKVGRDNJFP-UHFFFAOYSA-N,-3.733,227.62599,-44.62166,427.96468,5.35621,-946.70847,-0.18592,-0.09797,-946.75604,-0.19905,-0.11088,1350.520224842,-736.85274,-0.1584,-0.08709
9911,10060,Nc1c(N)c(N)cc(c12)cc3c(n2)cc(cn3)N,SNIKQQLYQPQJMY-UHFFFAOYSA-N,-3.671,214.61192,-15.10237,408.20045,5.19401,-769.23321,-0.21944,-0.12874,-769.24412,-0.2215,-0.13157,974.748702086,-736.83303,-0.17102,-0.10022
9912,10061,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,SOKSIMDFLBRQBA-UHFFFAOYSA-N,-4.666,219.93602,-14.0374,414.82373,5.24836,-868.3739,-0.21931,-0.13295,-868.38354,-0.22114,-0.13503,1103.678459442,-769.23608,-0.2188,-0.12878
9913,10062,c1cc(O)cc(c12)c(O)c3c(n2)c(O)c(cn3)O,SOPCKYFRJILYNG-UHFFFAOYSA-N,-3.023,317.11067,-61.58451,552.29847,6.37659,-1512.85757,-0.2372,-0.17337,-1512.91339,-0.25007,-0.16969,2689.069568004,-1194.34954,-0.23747,-0.15068
9914,10063,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,SOPJOZQNHFGMRO-UHFFFAOYSA-N,-0.986,252.71872,-33.8143,467.47926,5.68049,-947.70105,-0.22576,-0.14438,-947.72957,-0.23061,-0.14832,1361.916789939,-796.41598,-0.17675,-0.11599
9915,10064,c1ccc(N)c(c12)cc3c(n2)c(N)cc(n3)N,SOTFXIKJSVAUBI-UHFFFAOYSA-N,-3.367,210.69872,-21.90129,400.22498,5.12855,-721.24924,-0.19493,-0.11099,-721.26964,-0.20504,-0.11867,1003.368989591,-871.58765,-0.18012,-0.11186
9916,10065,c1c(N)c(N)c(N)c(c12)cc3c(n2)cccn3,SPIMVVIEKFXMCV-UHFFFAOYSA-N,-3.327,223.18422,-32.40614,413.79375,5.23991,-946.73403,-0.17616,-0.11511,-946.76646,-0.18392,-0.11558,1397.78655688,-902.75656,-0.13831,-0.07771
9917,10066,c1c(F)ccc(c12)cc3c(n2)cc(F)cn3,SPRBMQOAWOCKKQ-UHFFFAOYSA-N,-3.541,282.33895,-27.2527,498.73001,5.93696,-1817.7421,-0.25576,-0.17974,-1817.76821,-0.24051,-0.1651,2180.426113488,-847.46033,-0.15498,-0.07551
9918,10067,O=S(=O)(O)c1cccc(c12)cc3c(n2)cccn3,SPUCZIJXTZTUOH-UHFFFAOYSA-N,-2.81,220.77359,-13.90703,417.05471,5.26667,-868.37702,-0.21876,-0.13289,-868.38714,-0.21897,-0.13427,1102.643965987,-3687.9905,-0.27525,-0.20269
9919,10068,Oc1ccc(O)c(c12)cc3c(n2)ccc(n3)O,SQIQIQSYSCJZNG-UHFFFAOYSA-N,-3.273,215.59473,-28.08584,406.06758,5.1765,-796.38529,-0.17379,-0.11777,-796.41305,-0.18221,-0.12613,1121.544730918,-1097.05284,-0.16741,-0.09962
9920,10069,Oc1c(O)ccc(c12)c(O)c3c(n2)ccc(n3)O,SRKYLUWFAJABDJ-UHFFFAOYSA-N,-3.049,219.73161,-33.13294,409.48766,5.20457,-871.54947,-0.17836,-0.11818,-871.58339,-0.18317,-0.12393,1251.011682112,-868.3821,-0.21569,-0.13049
9921,10070,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,SRMIGNKPROJOIA-UHFFFAOYSA-N,-4.035,209.33772,-21.22972,394.23942,5.07943,-721.24095,-0.1988,-0.12368,-721.25998,-0.20239,-0.12628,1007.924575081,-1324.49957,-0.24163,-0.1689
9922,10071,c1c(N)c(N)cc(c12)c(N)c3c(n2)cc(N)c(n3)N,SRMWSCGXUGQNJP-UHFFFAOYSA-N,-3.964,244.37154,-36.34279,448.01757,5.52078,-847.42712,-0.13815,-0.08457,-847.46483,-0.15384,-0.09929,1376.574052266,-1512.87452,-0.2337,-0.165
9923,10072,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,SRYGFZWSXJYRQF-UHFFFAOYSA-N,-0.645,218.22913,-14.76327,411.13237,5.21807,-868.3687,-0.21737,-0.1313,-868.37941,-0.2209,-0.13447,1123.280711523,-646.09678,-0.20471,-0.11487
9924,10073,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,SRZMNXMTPFLZOP-UHFFFAOYSA-N,-2.865,236.44914,-36.49225,433.97622,5.40554,-792.13443,-0.16243,-0.08991,-792.17117,-0.17336,-0.10358,1241.384108242,-736.85022,-0.15733,-0.09357
9925,10074,Fc1cccc(c12)c(F)c3c(n2)c(F)ccn3,SSBCNSSHWOIUNK-UHFFFAOYSA-N,-3.802,226.27592,-14.85621,421.19418,5.30064,-967.5157,-0.21924,-0.13808,-967.52652,-0.22022,-0.13841,1241.707621362,-4311.38541,-0.27951,-0.2191
9926,10075,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,SSJDBVLLNRZZND-UHFFFAOYSA-N,-3.021,242.58499,-34.97359,442.13082,5.47247,-847.43825,-0.14168,-0.08015,-847.47377,-0.15446,-0.09428,1393.749249644,-847.46167,-0.1545,-0.08604
9927,10076,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,STMMPSWUCOMYNG-UHFFFAOYSA-N,-2.883,339.09789,-72.46981,585.07821,6.6456,-1701.23489,-0.2377,-0.17651,-1701.30205,-0.25228,-0.17382,3204.61173969,-1512.8755,-0.23928,-0.16978
9928,10077,c1cccc(c12)cc3c(n2)ccc(n3)O,STMPROWFTWQGMC-UHFFFAOYSA-N,-3.003,274.35337,-42.2991,494.86221,5.90522,-1136.06833,-0.2252,-0.14602,-1136.10659,-0.22887,-0.15178,1834.113689931,-902.76347,-0.13798,-0.07415
9929,10078,Nc1c(N)ccc(c12)c(N)c3c(n2)cccn3,STVYQMAXYZFABA-UHFFFAOYSA-N,-3.412,247.29676,-41.46652,456.55746,5.59086,-847.43861,-0.16129,-0.08076,-847.48218,-0.17679,-0.09739,1347.295708359,-847.46197,-0.15313,-0.0827
9930,10079,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,STXOIGNLUBGIDW-UHFFFAOYSA-N,-0.736,215.35561,-28.91486,405.61132,5.17276,-796.39128,-0.18859,-0.11404,-796.42011,-0.19361,-0.12289,1118.21914975,-4934.77805,-0.27974,-0.21558
9931,10080,Nc1c(N)ccc(c12)cc3c(n2)c(N)c(N)c(n3)N,SUIYPGCUAMXQIH-UHFFFAOYSA-N,-3.971,246.97767,-40.91546,453.48805,5.56567,-847.44474,-0.14471,-0.07596,-847.48811,-0.16261,-0.09216,1362.509167678,-1324.48754,-0.2314,-0.16132
9932,10081,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,SWBXKZSTKANMEK-UHFFFAOYSA-N,-2.879,393.8592,-36.78343,680.57379,7.42932,-3687.95583,-0.27649,-0.20565,-3687.99088,-0.26097,-0.18478,5058.902798893,-3064.57864,-0.26831,-0.19726
9933,10082,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,SWFLYHLJOJAHIU-UHFFFAOYSA-N,-3.999,425.69459,-43.9954,723.09638,7.77829,-4311.34869,-0.28274,-0.22251,-4311.39223,-0.26685,-0.19938,6432.577198373,-3064.55607,-0.27034,-0.1941
9934,10083,Nc1cc(N)cc(c12)cc3c(n2)c(N)c(N)c(n3)N,SWIJGNUWLDEIKH-UHFFFAOYSA-N,-3.969,213.29067,-14.35062,404.48929,5.16355,-769.22358,-0.21633,-0.12925,-769.23358,-0.22068,-0.13334,987.534284733,-946.72978,-0.17094,-0.10599
9935,10084,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,SWMBYGUTJAEIBL-UHFFFAOYSA-N,-0.765,250.33439,-12.17828,458.01373,5.60281,-1364.10716,-0.23392,-0.15083,-1364.11419,-0.2274,-0.14449,1802.502000259,-2441.16641,-0.26512,-0.18727
9936,10085,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,SXJHJSULGMUPNF-UHFFFAOYSA-N,-2.736,345.80851,-36.18467,607.03752,6.82582,-3064.54397,-0.25653,-0.1884,-3064.57889,-0.25021,-0.17222,4124.600513353,-736.83981,-0.16706,-0.10052
9937,10086,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,SXUKSQKJEQSUDG-UHFFFAOYSA-N,-0.863,239.39601,-38.95895,445.18676,5.49754,-792.14239,-0.15959,-0.07896,-792.18219,-0.17816,-0.09638,1219.183258827,-792.13878,-0.14693,-0.09351
9938,10087,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,SZFUPVBRFFIEKB-UHFFFAOYSA-N,-1.025,215.07956,-22.42095,405.76973,5.17406,-796.41982,-0.19756,-0.10905,-796.4406,-0.20378,-0.11499,1130.45412053,-769.23447,-0.21494,-0.12972
9939,10088,Oc1ccc(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,SZMDHKHYBPAALQ-UHFFFAOYSA-N,-2.877,224.45664,-15.37148,419.36504,5.28563,-967.5146,-0.2189,-0.13505,-967.52607,-0.22063,-0.13691,1253.342045863,-868.3919,-0.22044,-0.13079
9940,10089,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,TVHHQVIBNQNWLN-UHFFFAOYSA-N,-1.12,423.58214,-44.34268,741.79453,7.93174,-4311.34714,-0.2807,-0.21603,-4311.39132,-0.26568,-0.19354,6324.874198381,-736.84985,-0.1559,-0.09497
9941,10090,Nc1c(N)c(N)cc(c12)cc3c(n2)cccn3,TXMLYEVAWUAIJR-UHFFFAOYSA-N,-3.288,235.11398,-32.52929,431.00007,5.38112,-792.14292,-0.15537,-0.0826,-792.17527,-0.16892,-0.09571,1256.553356341,-1512.87323,-0.23389,-0.15841
9942,10091,Nc1c(N)cc(N)c(c12)cc3c(n2)cc(cn3)N,TXMZIOQBXPDIST-UHFFFAOYSA-N,-3.648,221.1925,-14.82609,418.16137,5.27575,-868.38486,-0.22289,-0.13286,-868.39584,-0.2241,-0.13384,1096.783648962,-3064.57835,-0.26874,-0.19246
9943,10092,c1ccc(F)c(c12)cc3c(n2)cc(F)cn3,TZPVYPXWDURFPA-UHFFFAOYSA-N,-3.657,317.48485,-32.69851,550.47,6.36158,-2441.15535,-0.26577,-0.18305,-2441.18682,-0.25589,-0.16742,3053.423085768,-967.52094,-0.22012,-0.13687
9944,10093,c1cccc(c12)c(F)c3c(n2)cc(F)c(n3)F,UACKICAJZKYLEI-UHFFFAOYSA-N,-3.771,225.83523,-36.07537,422.36276,5.31023,-946.73248,-0.19018,-0.10176,-946.76931,-0.19781,-0.10925,1369.264688636,-946.72484,-0.18552,-0.09756
9945,10094,Nc1c(N)ccc(c12)cc3c(n2)ccc(n3)N,UAPMCYPMWXIULY-UHFFFAOYSA-N,-3.341,296.10659,-54.76365,523.99947,6.14434,-1324.47011,-0.2321,-0.16772,-1324.52088,-0.2435,-0.16397,2212.111183098,-769.24671,-0.21912,-0.12842
9946,10095,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,UBBJMTQHLDRIGM-UHFFFAOYSA-N,-2.973,455.94314,-45.9594,718.99939,7.74467,-4934.71661,-0.28484,-0.22075,-4934.76272,-0.2701,-0.20409,7815.977788643,-868.38779,-0.21887,-0.13248
9947,10096,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,UBIPBTNPTNPBQK-UHFFFAOYSA-N,-1.084,324.94548,-63.71507,573.5801,6.55124,-1512.84526,-0.23338,-0.15874,-1512.9027,-0.23863,-0.16237,2676.108179498,-1512.88399,-0.23775,-0.17253
9948,10097,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cccn3,UBQCZANOTCVFJO-UHFFFAOYSA-N,-4.087,219.70417,-14.71664,414.49441,5.24566,-868.37998,-0.21764,-0.13187,-868.3913,-0.21977,-0.13439,1118.754861851,-947.71867,-0.22614,-0.14391
9949,10098,c1c(O)c(O)cc(c12)cc3c(n2)c(O)c(O)c(n3)O,UCEIKAIUXUSUNZ-UHFFFAOYSA-N,-3.027,227.4719,-29.27397,422.37804,5.31036,-736.84194,-0.16098,-0.0812,-736.87166,-0.17628,-0.09414,1120.545251567,-721.26317,-0.19463,-0.11067
9950,10099,c1cc(F)cc(c12)cc3c(n2)ccc(n3)F,UCGKMJBNMKFJHK-UHFFFAOYSA-N,-3.558,275.04031,-44.21145,501.35928,5.95854,-1136.0777,-0.22523,-0.14619,-1136.11647,-0.23536,-0.15134,1772.911387528,-946.75126,-0.17575,-0.11432
9951,10100,c1cc(F)cc(c12)c(F)c3c(n2)cc(F)cn3,UDGUOKYDJATBFW-UHFFFAOYSA-N,-3.774,208.99093,-15.68263,395.71733,5.09156,-721.25128,-0.19933,-0.11265,-721.26462,-0.20589,-0.11846,1014.678084209,-1817.76413,-0.2551,-0.17882
9952,10101,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,UEDVGQYVZWLWHV-UHFFFAOYSA-N,-2.959,236.00861,-32.3037,436.08202,5.42282,-792.14644,-0.16238,-0.08147,-792.17915,-0.17693,-0.09454,1252.7717772,-868.39155,-0.21846,-0.13246
9953,10102,O=C(O)c(c1)ccc(c12)cc3c(n2)cc(cn3)C(=O)O,UEJLSDOBTJLSAG-UHFFFAOYSA-N,-3.165,231.54944,-14.16222,431.13827,5.38225,-1066.6744,-0.22074,-0.14016,-1066.68453,-0.21893,-0.13897,1375.004885402,-796.39979,-0.1734,-0.11741
9954,10103,c1cccc(c12)c(O)c3c(n2)ccc(n3)O,UESZMIHVRLYGST-UHFFFAOYSA-N,-3.139,220.84363,-34.19713,414.26592,5.24378,-871.56946,-0.19289,-0.11641,-871.60325,-0.19724,-0.11979,1235.44592099,-871.56509,-0.17792,-0.11758
9955,10104,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,UFCUVHHLBVACLT-UHFFFAOYSA-N,-2.831,246.52585,-31.6242,453.95613,5.56951,-947.70019,-0.22702,-0.15673,-947.72721,-0.23401,-0.15654,1418.50955142,-721.25488,-0.19845,-0.12315
9956,10105,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,UFFCIRJOFGFHRE-UHFFFAOYSA-N,-1.265,237.76057,-14.31803,438.10609,5.43944,-1165.80643,-0.22359,-0.14483,-1165.81641,-0.221,-0.14236,1517.303240396,-847.44653,-0.13806,-0.08437
9957,10106,Fc1cccc(c12)cc3c(n2)cc(F)c(n3)F,UFOQCZJWBKXXAE-UHFFFAOYSA-N,-3.775,324.26006,-33.0345,566.80252,6.49562,-2441.14587,-0.25893,-0.17648,-2441.17651,-0.24874,-0.16377,2945.64751362,-868.38339,-0.21692,-0.13082
9958,10107,Oc1cc(O)c(O)c(c12)cc3c(n2)cccn3,UGHDVRCQFODJAY-UHFFFAOYSA-N,-3.102,214.36878,-20.12067,403.48935,5.15534,-796.40276,-0.18345,-0.11592,-796.42169,-0.19229,-0.1201,1131.229001413,-792.15052,-0.16226,-0.0899
9959,10108,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)ccn3,UGRYGGIOINNILM-UHFFFAOYSA-N,-3.033,245.52609,-40.72806,450.60064,5.54198,-847.43764,-0.15333,-0.07705,-847.48079,-0.17009,-0.09303,1363.159775501,-967.53228,-0.2186,-0.13744
9960,10109,Oc1cccc(c12)cc3c(n2)c(O)ccn3,UHNJKCPTRCUJOK-UHFFFAOYSA-N,-3.101,220.8237,-30.9774,415.08593,5.25051,-871.5758,-0.19242,-0.10614,-871.60636,-0.19849,-0.11275,1243.894085993,-847.45651,-0.14155,-0.08006
9961,10110,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cc(cn3)N,UIDJKMNGCXCXAN-UHFFFAOYSA-N,-3.981,232.87882,-14.42196,433.38327,5.40068,-1066.67879,-0.22567,-0.13992,-1066.68934,-0.22437,-0.13831,1372.495249602,-1701.2647,-0.23791,-0.17557
9962,10111,c1c(F)cc(F)c(c12)c(F)c3c(n2)cccn3,UIFYJWGAYHJTMT-UHFFFAOYSA-N,-3.699,230.32438,-40.76245,428.69444,5.3622,-1021.88306,-0.18659,-0.09769,-1021.92573,-0.19534,-0.10623,1504.284668138,-1136.09022,-0.22493,-0.14549
9963,10112,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)ccn3,UJVKKBAOVFWVNA-UHFFFAOYSA-N,-3.667,373.05911,-47.30306,638.44143,7.08354,-3064.55227,-0.27846,-0.20094,-3064.60082,-0.26236,-0.17906,3932.611041333,-847.45992,-0.16111,-0.08067
9964,10113,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)ccn3,UKGYNGXTYNFYAT-UHFFFAOYSA-N,-4.051,252.73487,-34.5339,467.27566,5.67882,-947.70112,-0.22521,-0.14527,-947.73004,-0.23069,-0.14897,1359.377470087,-796.40605,-0.18816,-0.11363
9965,10114,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ccn3,UKVLUUVLKLOVIM-UHFFFAOYSA-N,-4.152,216.27278,-25.14533,409.01073,5.20066,-796.40696,-0.18796,-0.11341,-796.43096,-0.19787,-0.11908,1110.299103002,-847.46475,-0.14469,-0.07582
9966,10115,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,ULDOGJPBWWADOB-UHFFFAOYSA-N,-2.216,297.33606,-54.37714,531.34783,6.20465,-1324.47734,-0.23416,-0.16802,-1324.52641,-0.24674,-0.16348,2197.802356669,-3687.99807,-0.27594,-0.20395
9967,10116,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,ULRIIZVYCMRAIJ-UHFFFAOYSA-N,-2.853,247.12745,-41.20232,453.17668,5.56312,-847.44099,-0.15314,-0.08347,-847.48282,-0.16775,-0.0989,1365.533148965,-4311.39638,-0.28181,-0.22068
9968,10117,c1c(N)c(N)cc(c12)cc3c(n2)c(N)c(N)c(n3)N,ULZIECWNJFTINH-UHFFFAOYSA-N,-3.946,350.04277,-34.51835,586.9031,6.66058,-3064.53973,-0.26237,-0.19273,-3064.57356,-0.24872,-0.17694,4127.449805444,-769.2354,-0.21599,-0.12891
9969,10118,c1cc(O)c(O)c(c12)cc3c(n2)c(O)ccn3,UMKFJEVIVXNHAJ-UHFFFAOYSA-N,-3.17,343.64493,-73.2424,595.79165,6.73353,-1701.23793,-0.23354,-0.17767,-1701.30607,-0.24813,-0.17422,3183.000305602,-1364.12685,-0.23309,-0.14991
9970,10119,Nc1cc(N)cc(c12)c(N)c3c(n2)cc(N)c(n3)N,UNLJFKPTYZUNKD-UHFFFAOYSA-N,-3.981,318.40694,-63.89391,556.11321,6.40789,-1512.83925,-0.23163,-0.15777,-1512.89695,-0.2403,-0.16174,2715.025131785,-3064.57878,-0.25614,-0.18699
9971,10120,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,UNVBXDQGMHTSNU-UHFFFAOYSA-N,-0.659,237.64614,-37.12296,438.63899,5.44381,-792.13352,-0.14152,-0.07911,-792.17053,-0.15801,-0.09583,1236.206275845,-871.57513,-0.18124,-0.11153
9972,10121,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,UNYHVIRJXIYUHD-UHFFFAOYSA-N,-0.752,221.21832,-38.26744,414.49084,5.24563,-871.54555,-0.18831,-0.10952,-871.5854,-0.19672,-0.11913,1233.070077494,-792.15899,-0.15966,-0.07914
9973,10122,c1c(F)cc(F)c(c12)cc3c(n2)cccn3,UONAYXQMUVKNNE-UHFFFAOYSA-N,-3.769,365.71829,-82.53866,621.61994,6.94549,-1889.61568,-0.2379,-0.17827,-1889.69358,-0.25439,-0.17604,3720.763747778,-796.43425,-0.19707,-0.10861
9974,10123,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,UOOKDNYQRLERMD-UHFFFAOYSA-N,-4.902,233.62609,-13.34879,433.93118,5.40517,-1066.66922,-0.2265,-0.14084,-1066.67851,-0.22362,-0.13807,1360.453707584,-967.53,-0.21834,-0.13454
9975,10124,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,UOXUVZILCWMJGW-UHFFFAOYSA-N,-1.08,220.55326,-14.51943,412.89485,5.23253,-868.36127,-0.21717,-0.13336,-868.37215,-0.21855,-0.13561,1114.820497462,-4311.39506,-0.27988,-0.21407
9976,10125,Oc1c(O)ccc(c12)c(O)c3c(n2)cc(cn3)O,UPDOSTFYDZWOLN-UHFFFAOYSA-N,-3.008,228.17792,-29.1608,423.78639,5.32192,-736.84372,-0.15054,-0.08335,-736.87123,-0.16599,-0.09698,1123.280512217,-792.15977,-0.15529,-0.08249
9977,10126,c1c(N)c(N)cc(c12)cc3c(n2)c(N)cc(n3)N,UQPGNDSHFYNFPT-UHFFFAOYSA-N,-3.609,212.17487,-29.59833,405.63843,5.17298,-721.23861,-0.19443,-0.11233,-721.26684,-0.20481,-0.12166,977.902414828,-868.39913,-0.22243,-0.13236
9978,10127,c1cccc(c12)c(O)c3c(n2)c(O)cc(n3)O,UQQBKBQSKPCJFB-UHFFFAOYSA-N,-3.138,246.77712,-41.83918,455.47786,5.582,-847.43912,-0.15665,-0.08003,-847.48312,-0.17214,-0.09691,1355.739437216,-2441.18411,-0.26489,-0.18188
9979,10128,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ccn3,UQRBJUCASLSIHS-UHFFFAOYSA-N,-4.047,226.20752,-14.62618,425.41241,5.33526,-967.52767,-0.22186,-0.13636,-967.53863,-0.2225,-0.13617,1237.694959258,-946.74971,-0.18959,-0.10117
9980,10129,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,URIPTLDVBWYCKG-UHFFFAOYSA-N,-0.716,328.84131,-35.53305,578.79019,6.594,-2441.15537,-0.26409,-0.17635,-2441.18895,-0.25061,-0.16013,2876.158828295,-1324.49351,-0.23249,-0.16703
9981,10130,Nc1cccc(c12)c(N)c3c(n2)c(N)c(cn3)N,URKSOTBTRDYVLJ-UHFFFAOYSA-N,-3.654,253.22789,-42.61085,458.27,5.60492,-902.75141,-0.1387,-0.0707,-902.79502,-0.15523,-0.0866,1519.762555627,-4934.76932,-0.28371,-0.21874
9982,10131,c1c(F)ccc(c12)cc3c(n2)c(F)cc(n3)F,URPPIHSBMHGTGD-UHFFFAOYSA-N,-3.934,238.41178,-42.91711,445.48938,5.50003,-792.13127,-0.15726,-0.085,-792.1763,-0.17451,-0.10238,1216.523771073,-1512.87284,-0.23302,-0.15805
9983,10132,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cccn3,USMMYDWZMULLJG-UHFFFAOYSA-N,-1.211,221.00482,-14.73047,415.03228,5.25007,-868.38019,-0.21903,-0.13286,-868.39141,-0.21964,-0.13461,1111.723896231,-868.39443,-0.2172,-0.13142
9984,10133,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)cc(n3)O,USMNRQXANVRFOX-UHFFFAOYSA-N,-3.083,292.06943,-51.97977,513.52306,6.05837,-1324.47214,-0.22566,-0.16659,-1324.52005,-0.24212,-0.1633,2247.31049642,-736.85668,-0.16099,-0.0813
9985,10134,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,USPVNNUIAAHZRI-UHFFFAOYSA-N,-3.083,212.8585,-20.68415,400.24268,5.1287,-796.39961,-0.17294,-0.1228,-796.41925,-0.18457,-0.12321,1142.500273422,-1136.09861,-0.22536,-0.14583
9986,10135,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,UTQBGWWSPUYOJE-UHFFFAOYSA-N,-0.744,345.82627,-31.83496,617.73576,6.91362,-3064.56635,-0.26473,-0.19371,-3064.59507,-0.25489,-0.17615,4104.740492171,-721.26406,-0.19901,-0.11235
9987,10136,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,UTXPZTMNSHKRRI-UHFFFAOYSA-N,-2.957,227.26173,-27.82903,422.75512,5.31345,-736.83478,-0.15564,-0.09204,-736.86275,-0.16768,-0.10582,1123.517092019,-792.16412,-0.16235,-0.08147
9988,10137,Fc1cccc(c12)c(F)c3c(n2)ccc(n3)F,UUGKOOTVMNSPCE-UHFFFAOYSA-N,-3.775,222.04591,-38.14293,419.97431,5.29063,-871.55324,-0.18354,-0.10473,-871.59118,-0.19315,-0.11742,1227.273245703,-1066.6928,-0.22016,-0.13941
9989,10138,c1c(N)ccc(c12)c(N)c3c(n2)c(N)ccn3,UVQAULOJEPBVLW-UHFFFAOYSA-N,-3.432,225.05917,-15.28952,421.22879,5.30093,-967.52717,-0.21684,-0.13626,-967.53895,-0.21762,-0.13693,1250.247612086,-871.5856,-0.19247,-0.11577
9990,10139,c1ccc(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,UWCHWSBWKXNGFK-UHFFFAOYSA-N,-2.856,288.95482,-51.64474,508.83466,6.01989,-1324.46298,-0.23141,-0.16434,-1324.51037,-0.24387,-0.16191,2308.853684688,-947.71693,-0.22732,-0.15624
9991,10140,c1cccc(c12)c(O)c3c(n2)c(O)ccn3,UWOVMWFZVVPZLA-UHFFFAOYSA-N,-3.12,225.9588,-14.33784,422.97169,5.31523,-967.51568,-0.22436,-0.13674,-967.52547,-0.22478,-0.13727,1232.911962291,-1165.82595,-0.22279,-0.14395
9992,10141,c1cccc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,UWQGAZYUPZLNOE-UHFFFAOYSA-N,-3.6,226.61586,-14.42046,426.50197,5.3442,-967.53599,-0.22515,-0.13538,-967.54629,-0.22515,-0.13593,1234.26972849,-2441.17509,-0.25874,-0.17549
9993,10142,Fc1ccc(F)c(c12)c(F)c3c(n2)cc(F)c(n3)F,UWURCSBFDXZRBV-UHFFFAOYSA-N,-4.397,310.07069,-30.15428,561.80001,6.45456,-2441.13137,-0.24544,-0.17338,-2441.15883,-0.24617,-0.16503,3113.549980643,-796.41863,-0.18308,-0.11539
9994,10143,Oc1cc(O)cc(c12)cc3c(n2)c(O)cc(n3)O,UXERKRSYCSNTCC-UHFFFAOYSA-N,-3.081,377.40574,-38.73764,609.62616,6.84706,-3687.90167,-0.26665,-0.20197,-3687.94101,-0.2554,-0.19173,5470.841785063,-847.45908,-0.15316,-0.07682
9995,10144,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cccn3,UXILIKRFROLLLV-UHFFFAOYSA-N,-3.137,224.57807,-34.47808,419.71164,5.28848,-946.72226,-0.17999,-0.10724,-946.75784,-0.18914,-0.11404,1379.440913074,-871.59132,-0.19188,-0.10565
9996,10145,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)cn3,UXZSCVBYHKKHPD-UHFFFAOYSA-N,-4.737,218.66734,-26.37542,407.00918,5.18423,-681.53145,-0.16945,-0.10016,-681.55534,-0.17769,-0.1113,1005.025142325,-1066.69592,-0.22502,-0.13924
9997,10146,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,UYAKLYAODBOYSC-UHFFFAOYSA-N,-1.094,224.94659,-14.75283,420.17691,5.29229,-967.51577,-0.21633,-0.13706,-967.52673,-0.21716,-0.13818,1246.949287337,-1021.90094,-0.18604,-0.09707
9998,10147,Oc1c(O)ccc(c12)c(O)c3c(n2)cccn3,UYWPMFDGIAASAL-UHFFFAOYSA-N,-3.132,216.777,-32.02184,410.56271,5.21339,-796.39709,-0.18957,-0.10627,-796.42906,-0.19961,-0.11797,1106.274110102,-3064.58699,-0.27722,-0.1994
9999,10148,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)c(cn3)N,UZEZXFXHNKIYSW-UHFFFAOYSA-N,-3.968,317.16252,-62.02469,555.75826,6.40498,-1512.85706,-0.23723,-0.1721,-1512.91266,-0.24827,-0.16934,2695.84406825,-947.71883,-0.22562,-0.14478
10000,10149,c1cc(O)cc(c12)c(O)c3c(n2)c(O)cc(n3)O,UZWLKAYDOHEKFO-UHFFFAOYSA-N,-2.994,252.54392,-40.52885,457.65287,5.59985,-902.74787,-0.1433,-0.07161,-902.78891,-0.15902,-0.08702,1524.582461929,-796.42127,-0.18781,-0.11299
10001,10150,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)cc(n3)F,VANJXRUYZXEOGV-UHFFFAOYSA-N,-4.41,363.23641,-43.36493,616.12382,6.90039,-3064.56352,-0.27309,-0.19305,-3064.6063,-0.26087,-0.17444,3994.646188231,-1324.50017,-0.23489,-0.16731
10002,10151,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,VAZDABMPKUTHES-UHFFFAOYSA-N,-3.073,244.62543,-36.32758,447.42246,5.51589,-847.4354,-0.13623,-0.08318,-847.47291,-0.15196,-0.09781,1380.022510937,-847.46015,-0.15299,-0.08333
10003,10152,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,VBDKNGFCNIJONU-UHFFFAOYSA-N,-0.983,227.69485,-13.93425,428.4919,5.36053,-967.53121,-0.2238,-0.13734,-967.54093,-0.22155,-0.13621,1214.903449857,-3064.57583,-0.2616,-0.19123
10004,10153,c1cc(C(=O)O)cc(c12)cc3c(n2)cc(cn3)C(=O)O,VBTPZWKRAPTWQX-UHFFFAOYSA-N,-3.187,246.5572,-30.54948,452.72553,5.55941,-947.69958,-0.22657,-0.15733,-947.72494,-0.23079,-0.15713,1421.242031354,-1701.26774,-0.23376,-0.17674
10005,10154,Oc1cccc(c12)cc3c(n2)cc(O)c(n3)O,VCUADIZQBIFVNA-UHFFFAOYSA-N,-3.035,252.6064,-40.78551,459.50435,5.61505,-902.7438,-0.14772,-0.07485,-902.78577,-0.16248,-0.09027,1513.163403339,-1512.86489,-0.23122,-0.15726
10006,10155,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,VDJPFVAMRYHUIY-UHFFFAOYSA-N,-3.08,359.55537,-41.81605,612.87002,6.87369,-3064.53246,-0.25541,-0.18422,-3064.57333,-0.24869,-0.16999,3956.130622886,-792.14979,-0.14157,-0.0792
10007,10156,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)cc(n3)N,VDPWYRNSNQEXAE-UHFFFAOYSA-N,-3.986,221.54455,-33.8273,417.78149,5.27264,-871.55648,-0.17203,-0.11333,-871.58991,-0.18127,-0.12127,1235.773572231,-871.56163,-0.18786,-0.10906
10008,10157,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,VEQNPTDEPFVZKF-UHFFFAOYSA-N,-1.092,316.20651,-62.32414,548.42193,6.34477,-1512.852,-0.23526,-0.17238,-1512.90862,-0.24731,-0.16874,2725.486008235,-1889.6476,-0.23814,-0.17735
10009,10158,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,VERDEFVFCMYVRV-UHFFFAOYSA-N,-2.245,212.9964,-14.91712,403.59607,5.15622,-769.22038,-0.2146,-0.12892,-769.23135,-0.21885,-0.13413,996.659643042,-1066.68633,-0.22596,-0.14022
10010,10159,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,VFEJYMKOKZLETA-UHFFFAOYSA-N,-2.979,220.87904,-34.25453,413.42521,5.23688,-871.54427,-0.18352,-0.1119,-871.57891,-0.19004,-0.1214,1236.696671873,-868.37706,-0.21677,-0.13292
10011,10160,Nc1cc(N)cc(c12)c(N)c3c(n2)cc(cn3)N,VGJGDSBEYAXKTQ-UHFFFAOYSA-N,-3.68,231.55136,-14.7136,433.02489,5.39774,-1066.67402,-0.22175,-0.14059,-1066.68485,-0.22114,-0.13883,1376.352727004,-736.85835,-0.15066,-0.0835
10012,10161,c1c(O)cc(O)c(c12)cc3c(n2)c(O)c(cn3)O,VGKGSBBDAJCBCC-UHFFFAOYSA-N,-2.996,391.36188,-38.34857,646.51252,7.14978,-3687.93875,-0.27157,-0.20999,-3687.97631,-0.25521,-0.18964,5178.414047339,-721.25315,-0.1942,-0.11206
10013,10162,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,VGNIDCQDDFBQHS-UHFFFAOYSA-N,-2.322,268.58848,-44.2663,479.20183,5.7767,-1136.07939,-0.22761,-0.15927,-1136.12045,-0.23955,-0.15566,1833.528462684,-847.45927,-0.15648,-0.08004
10014,10163,Fc1c(F)ccc(c12)cc3c(n2)c(F)c(F)c(n3)F,VGVDVUMFQZWMSL-UHFFFAOYSA-N,-4.475,213.84025,-14.10686,404.54436,5.164,-769.21139,-0.21667,-0.12849,-769.22161,-0.22027,-0.13304,993.021026345,-967.54391,-0.22127,-0.13576
10015,10164,Fc1cccc(c12)cc3c(n2)c(F)c(F)cn3,VICOKLYAXOKVQO-UHFFFAOYSA-N,-3.509,232.69122,-13.4641,435.72511,5.4199,-1066.67569,-0.22605,-0.14004,-1066.685,-0.22408,-0.13804,1361.942548756,-2441.18552,-0.26386,-0.17529
10016,10165,Nc1cccc(c12)c(N)c3c(n2)ccc(n3)N,VIJSOLXUUZAAQF-UHFFFAOYSA-N,-3.441,224.68292,-26.53957,418.99599,5.2826,-736.82387,-0.16139,-0.09717,-736.85013,-0.17057,-0.10937,1130.321792172,-902.77153,-0.13866,-0.07061
10017,10166,c1c(O)ccc(c12)cc3c(n2)ccc(n3)O,VITQDOYLWUJKMN-UHFFFAOYSA-N,-2.968,319.81542,-62.97477,564.9836,6.48069,-1512.85206,-0.23426,-0.17289,-1512.91024,-0.24536,-0.16949,2691.51044029,-792.14916,-0.1573,-0.08502
10018,10167,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)cc(n3)N,VIWKTTLMPGBINH-UHFFFAOYSA-N,-3.967,222.41143,-41.56417,420.14357,5.29202,-871.55149,-0.18413,-0.10332,-871.59517,-0.19608,-0.11563,1219.703996167,-868.39452,-0.21862,-0.13242
10019,10168,Fc1c(F)ccc(c12)c(F)c3c(n2)ccc(n3)F,VIZGNQGZTHDLOR-UHFFFAOYSA-N,-4.178,221.26885,-35.27153,415.07738,5.25044,-871.54826,-0.19058,-0.10917,-871.58422,-0.19959,-0.11715,1225.982862781,-1324.49457,-0.22642,-0.16598
10020,10169,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,VJFFBXJMOKGFCP-UHFFFAOYSA-N,-1.138,227.22459,-33.67969,419.7097,5.28846,-736.82436,-0.14059,-0.09503,-736.85518,-0.15093,-0.10857,1124.585248443,-946.72035,-0.17398,-0.10292
10021,10170,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,VJRDGIVBIDMVCU-UHFFFAOYSA-N,-4.049,359.48259,-43.38894,609.23143,6.84382,-3064.53778,-0.27379,-0.19779,-3064.58235,-0.25892,-0.1802,4033.921029209,-796.41539,-0.1727,-0.12218
10022,10171,c1c(N)cc(N)c(c12)cc3c(n2)cc(N)c(n3)N,VJZCXDJOSSUROI-UHFFFAOYSA-N,-3.62,383.88735,-40.79805,646.64185,7.15084,-3687.92649,-0.27781,-0.21299,-3687.96787,-0.2617,-0.19232,5289.145062403,-3064.60066,-0.26421,-0.19232
10023,10172,Fc1cccc(c12)cc3c(n2)c(F)cc(n3)F,VLAGDVLCMPNBNA-UHFFFAOYSA-N,-3.625,332.8068,-69.55382,603.96804,6.80063,-1701.223,-0.24292,-0.17266,-1701.28653,-0.24715,-0.17066,3302.716806478,-736.84969,-0.15549,-0.0919
10024,10173,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(ccn3)C(=O)O,VLESLPJJQGMDGQ-UHFFFAOYSA-N,-3.146,227.97214,-26.34465,429.72739,5.37067,-759.30549,-0.21736,-0.1331,-759.32711,-0.22161,-0.14101,1057.661512229,-871.5696,-0.18307,-0.1044
10025,10174,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cc(cn3)O,VLFPWHXKKFXHSM-UHFFFAOYSA-N,-2.859,233.01361,-14.20439,436.4657,5.42597,-1066.68422,-0.23039,-0.13902,-1066.69411,-0.22867,-0.13732,1358.085707149,-967.54337,-0.21636,-0.13572
10026,10175,Oc1ccc(O)c(c12)c(O)c3c(n2)cccn3,VLQUOOIAKNTUKN-UHFFFAOYSA-N,-3.334,339.1493,-71.48685,597.65031,6.74878,-1701.2344,-0.23012,-0.17762,-1701.30044,-0.24698,-0.17491,3222.224667319,-1324.48496,-0.23213,-0.16362
10027,10176,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,VLXOCFCRSGITGF-UHFFFAOYSA-N,-0.987,254.5088,-46.28517,462.2081,5.63724,-902.75135,-0.14476,-0.07168,-902.79859,-0.16152,-0.08828,1508.858271754,-967.53117,-0.22378,-0.13623
10028,10177,Nc1cc(N)cc(c12)c(N)c3c(n2)cccn3,VMKNLSQDUZZFRK-UHFFFAOYSA-N,-3.398,211.27368,-32.40567,401.60659,5.13989,-721.22241,-0.19014,-0.11197,-721.25518,-0.20014,-0.12398,990.466200588,-967.55122,-0.22457,-0.13481
10029,10178,c1c(O)c(O)c(O)c(c12)cc3c(n2)ccc(n3)O,VMPMKVBROZPZNN-UHFFFAOYSA-N,-2.977,238.74908,-45.08133,440.16706,5.45635,-1172.19068,-0.16776,-0.09788,-1172.23883,-0.17727,-0.10573,1815.614320932,-2441.16007,-0.24538,-0.17216
10030,10179,Fc1ccc(F)c(c12)c(F)c3c(n2)ccc(n3)F,VMSMSBZXAXJCFI-UHFFFAOYSA-N,-4.067,278.08404,-45.2052,508.62039,6.01813,-1136.08019,-0.22997,-0.14837,-1136.12023,-0.23329,-0.15205,1737.462011027,-3687.9417,-0.26606,-0.20047
10031,10180,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cccn3,VNGNHKMESFGUAA-UHFFFAOYSA-N,-3.058,238.79262,-13.68764,440.21449,5.45674,-1165.80793,-0.22961,-0.14387,-1165.81711,-0.22655,-0.14094,1505.843739845,-946.73926,-0.17949,-0.10671
10032,10181,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ccn3,VNKLYIXUVPFSQK-UHFFFAOYSA-N,-4.113,236.6307,-35.60604,434.43079,5.40927,-792.15375,-0.14684,-0.07077,-792.18753,-0.16367,-0.08666,1255.332272443,-681.54374,-0.16943,-0.10018
10033,10182,c1cc(F)cc(c12)c(F)c3c(n2)c(F)cc(n3)F,VNOVPYZYJJFWKQ-UHFFFAOYSA-N,-4.146,247.65241,-25.55287,458.05293,5.60313,-1194.32408,-0.22655,-0.14,-1194.34685,-0.22479,-0.14103,1346.757767634,-967.53279,-0.21574,-0.13639
10034,10183,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,VNSPFBLFSVINFA-UHFFFAOYSA-N,-1.032,270.08282,-43.35564,486.08173,5.83316,-1136.08573,-0.2379,-0.17021,-1136.12465,-0.24264,-0.16013,1778.911463066,-796.41168,-0.18939,-0.10596
10035,10184,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,VNYVDGNDRSSLDE-UHFFFAOYSA-N,-0.868,226.60236,-14.71711,426.09736,5.34088,-967.53362,-0.22278,-0.1362,-967.54444,-0.22263,-0.13632,1234.296821982,-1512.88374,-0.23798,-0.17142
10036,10185,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)ccc(n3)O,VNZOCKYLXKBSES-UHFFFAOYSA-N,-2.885,313.61823,-61.21162,546.15153,6.32614,-1512.8436,-0.24209,-0.17004,-1512.89945,-0.24473,-0.16639,2745.745696307,-902.76861,-0.14328,-0.07154
10037,10186,Nc1cccc(c12)cc3c(n2)c(N)ccn3,VOFJBFPGRWVGGV-UHFFFAOYSA-N,-2.693,220.58979,-25.79558,415.40194,5.25311,-681.5329,-0.16289,-0.09716,-681.55645,-0.17567,-0.1102,990.883707119,-3064.60016,-0.27209,-0.19154
10038,10187,Fc1ccc(F)c(c12)c(F)c3c(n2)cc(F)cn3,VOGOGGBDIJEWEL-UHFFFAOYSA-N,-4.102,272.26608,-41.95602,491.87981,5.88074,-1136.09515,-0.23623,-0.16461,-1136.13082,-0.24347,-0.16082,1783.858355727,-847.4558,-0.13617,-0.08302
10039,10188,c1ccc(O)c(c12)cc3c(n2)cc(O)c(n3)O,VOOKOQYBQBFGFQ-UHFFFAOYSA-N,-3.039,233.93181,-14.51511,434.60067,5.41067,-1066.67641,-0.22905,-0.14066,-1066.68675,-0.22601,-0.1378,1355.030137154,-967.54696,-0.22334,-0.13683
10040,10189,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,VOZYKWXYJLNYGH-UHFFFAOYSA-N,-2.986,273.69974,-43.36486,495.99625,5.91453,-1136.09164,-0.23374,-0.16391,-1136.12939,-0.24051,-0.16215,1783.437198927,-947.71611,-0.22699,-0.15687
10041,10190,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,VPNCXGCZJNMYLN-UHFFFAOYSA-N,-4.089,238.99349,-13.03151,442.272,5.47362,-1165.81973,-0.22949,-0.14348,-1165.82838,-0.22591,-0.14028,1508.390459987,-902.76481,-0.14758,-0.07468
10042,10191,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,VPOOGNFUCLFLMF-UHFFFAOYSA-N,-0.974,254.01055,-36.09897,471.1024,5.71023,-947.69867,-0.22538,-0.14477,-947.72929,-0.22955,-0.14976,1362.694984238,-3064.56792,-0.2552,-0.18287
10043,10192,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)ccc(n3)N,VQCHGQNZBMPRNG-UHFFFAOYSA-N,-3.995,274.56248,-42.67403,493.39245,5.89316,-1136.08367,-0.23456,-0.1631,-1136.12142,-0.23468,-0.16188,1826.170249229,-871.57323,-0.17166,-0.11284
10044,10193,Fc1cc(F)cc(c12)cc3c(n2)cc(F)c(n3)F,VQFZRFSYOUBWGB-UHFFFAOYSA-N,-4.268,349.66068,-34.04428,586.93789,6.66087,-3064.55352,-0.27508,-0.19908,-3064.58662,-0.26012,-0.17935,4095.148706673,-1512.87889,-0.23582,-0.17151
10045,10194,c1cccc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,VQGCPFMZPWZEHO-UHFFFAOYSA-N,-3.123,226.48233,-34.13318,423.86732,5.32258,-946.71379,-0.17232,-0.10997,-946.74815,-0.18072,-0.11834,1368.791273653,-769.23352,-0.21423,-0.12851
10046,10195,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,VSBXRDQZFBXJGD-UHFFFAOYSA-N,-4.046,422.46964,-51.20334,695.78729,7.55417,-4311.30138,-0.28152,-0.21541,-4311.35459,-0.26793,-0.19897,6508.662166082,-871.56117,-0.183,-0.11138
10047,10196,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,VSFQGLWGXIAZHF-UHFFFAOYSA-N,-0.88,402.37716,-49.02485,680.15021,7.42584,-3687.95631,-0.2738,-0.20398,-3688.0057,-0.262,-0.18445,5064.780471109,-1021.88834,-0.17708,-0.10774
10048,10197,Oc1cc(O)c(O)c(c12)cc3c(n2)ccc(n3)O,VTBZNIGSKZVUGC-UHFFFAOYSA-N,-2.973,328.97674,-40.12024,574.96625,6.56262,-2441.14629,-0.26583,-0.19109,-2441.18656,-0.25173,-0.17079,2972.515445241,-1066.69181,-0.2211,-0.13985
10049,10198,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,VTOYLNQJCHDNSW-UHFFFAOYSA-N,-2.963,381.40437,-39.37255,635.0809,7.05597,-3687.92366,-0.26666,-0.20388,-3687.96379,-0.25835,-0.18796,5285.1047521,-3687.98077,-0.27084,-0.2084
10050,10199,c1ccc(F)c(c12)cc3c(n2)c(F)ccn3,VTWGUYUSQDATHJ-UHFFFAOYSA-N,-3.558,243.08845,-34.72946,443.1687,5.48098,-847.43912,-0.14674,-0.07808,-847.47449,-0.16065,-0.09289,1390.392633431,-1136.10002,-0.22824,-0.15869
10051,10200,c1cc(O)c(O)c(c12)cc3c(n2)c(O)c(cn3)O,VWADOBINEIUNHN-UHFFFAOYSA-N,-3.064,226.48445,-14.22155,425.38838,5.33506,-967.52256,-0.22116,-0.13747,-967.53263,-0.22117,-0.13781,1231.42529901,-769.2252,-0.21634,-0.12812
10052,10201,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)cc(n3)O,VXDZPLHRWTUQFH-UHFFFAOYSA-N,-3.047,221.12004,-13.86323,418.2328,5.27634,-868.38135,-0.2228,-0.13274,-868.39069,-0.22228,-0.13351,1088.705901178,-1066.69334,-0.22545,-0.13932
10053,10202,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)ccc(n3)F,VYEVQWABFBTENW-UHFFFAOYSA-N,-4.442,206.33427,-14.84385,393.22491,5.07111,-670.06862,-0.21075,-0.12477,-670.07932,-0.21702,-0.13169,882.181203502,-736.83914,-0.16119,-0.09704
10054,10203,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)ccc(n3)S(=O)(=O)O,VYFQIHCMEXYFQP-UHFFFAOYSA-N,-0.682,332.40675,-44.22444,583.09243,6.62931,-2441.14607,-0.26064,-0.17961,-2441.18968,-0.25468,-0.1652,2944.956334863,-1512.87891,-0.23474,-0.17205
10055,10204,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(ccn3)C(=O)O,VYHBCOUQNQCPOA-UHFFFAOYSA-N,-2.936,236.63359,-36.93366,435.0561,5.4144,-792.13121,-0.15906,-0.09371,-792.16766,-0.17051,-0.10766,1238.717359472,-871.56685,-0.18388,-0.1029
10056,10205,c1cccc(c12)cc3c(n2)c(F)c(F)cn3,VYLZFXVYCYBKHU-UHFFFAOYSA-N,-3.758,220.18342,-31.31716,409.99371,5.20872,-871.55264,-0.18942,-0.11707,-871.58313,-0.19314,-0.12135,1243.580958055,-871.56466,-0.19006,-0.10866
10057,10206,Fc1c(F)ccc(c12)c(F)c3c(n2)cc(F)c(n3)F,VYRLEPQVSOVVTN-UHFFFAOYSA-N,-4.515,301.13849,-53.37239,542.81758,6.29878,-1324.47292,-0.23151,-0.15538,-1324.51989,-0.242,-0.15897,2145.770929438,-736.83831,-0.14063,-0.09513
10058,10207,c1cc(N)c(N)c(c12)c(N)c3c(n2)cccn3,WBZNAUYSENHBQS-UHFFFAOYSA-N,-3.361,226.53141,-13.23263,426.24307,5.34208,-967.53295,-0.22615,-0.13579,-967.54176,-0.22564,-0.13551,1225.386092265,-3064.57268,-0.27373,-0.19639
10059,10208,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,WCSXUCCBDZQPIH-UHFFFAOYSA-N,-2.979,247.53947,-40.03929,455.84187,5.58499,-847.43201,-0.15,-0.08604,-847.47283,-0.16508,-0.10152,1353.494215161,-3687.96606,-0.27699,-0.21132
10060,10209,c1c(O)cc(O)c(c12)cc3c(n2)cc(O)c(n3)O,WCTZUEHPVKYLPU-UHFFFAOYSA-N,-3.057,297.41358,-53.96357,530.9307,6.20123,-1324.46252,-0.23065,-0.16298,-1324.51158,-0.24064,-0.16015,2174.595590357,-1701.25144,-0.24293,-0.17187
10061,10210,c1c(O)c(O)cc(c12)cc3c(n2)c(O)c(cn3)O,WDDWGQCNCHYVIJ-UHFFFAOYSA-N,-2.994,229.68881,-38.13569,430.73757,5.37896,-736.81943,-0.16788,-0.08975,-736.85771,-0.18036,-0.10733,1089.573259653,-759.31915,-0.21715,-0.13296
10062,10211,Nc1ccc(N)c(c12)cc3c(n2)c(N)ccn3,WDRLBKNXNLWWMY-UHFFFAOYSA-N,-3.388,243.68584,-22.31066,444.83713,5.49468,-1194.33281,-0.23875,-0.15233,-1194.35222,-0.2293,-0.14638,1406.289859278,-1066.70078,-0.22971,-0.13836
10063,10212,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,WFMXJHYGAXESJK-UHFFFAOYSA-N,-1.056,268.97336,-41.04854,482.29705,5.8021,-1136.09202,-0.23461,-0.17953,-1136.12816,-0.24369,-0.16816,1804.306763302,-1701.26426,-0.23084,-0.17665
10064,10213,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,WGCRKAXWBLPMQP-UHFFFAOYSA-N,-0.746,220.333,-21.70426,412.6273,5.23034,-759.30657,-0.22075,-0.14696,-759.32417,-0.226,-0.14928,1103.941733372,-902.77262,-0.14463,-0.07149
10065,10214,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,WGHBBJCSNSVLRS-UHFFFAOYSA-N,-2.145,244.3479,-13.01884,449.40845,5.53219,-1264.96618,-0.22933,-0.14764,-1264.97455,-0.22449,-0.143,1655.793114417,-721.23603,-0.19,-0.11181
10066,10215,c1cccc(c12)cc3c(n2)ccc(n3)C(=O)O,WGNUOZAQUIXGLU-UHFFFAOYSA-N,-3.459,227.41423,-30.17023,423.08934,5.3162,-736.81982,-0.15415,-0.10409,-736.84955,-0.16446,-0.11666,1118.046214422,-1172.21217,-0.16709,-0.09699
10067,10216,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)cc(n3)F,WGZZWFLCTCWJHV-UHFFFAOYSA-N,-4.516,219.95939,-13.14841,415.11296,5.25074,-868.38077,-0.21988,-0.13336,-868.38928,-0.22031,-0.13508,1101.608392034,-1136.10203,-0.22988,-0.14786
10068,10217,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,WHFGXMDNFBUJKM-UHFFFAOYSA-N,-2.217,318.40104,-35.91247,550.38519,6.36089,-2441.16069,-0.25797,-0.17826,-2441.19451,-0.25079,-0.16228,3047.673463272,-1165.82712,-0.22881,-0.14304
10069,10218,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,WIBXFMAXRKFREP-UHFFFAOYSA-N,-4.014,321.61371,-64.43195,571.51287,6.53428,-1512.84657,-0.23519,-0.15724,-1512.90557,-0.2442,-0.1609,2616.421925796,-792.16926,-0.14696,-0.07108
10070,10219,c1c(O)cc(O)c(c12)cc3c(n2)cccn3,WIENDFDUVAMSHE-UHFFFAOYSA-N,-3.107,221.21493,-14.98126,418.11461,5.27537,-868.38461,-0.22352,-0.13265,-868.39548,-0.22369,-0.13396,1096.167293263,-1194.34129,-0.22625,-0.13959
10071,10220,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,WINBZFOWLGAXQK-UHFFFAOYSA-N,-2.89,277.06751,-44.67635,507.33001,6.00754,-1136.08881,-0.22618,-0.15203,-1136.12687,-0.23882,-0.15696,1744.23241247,-1136.10726,-0.23879,-0.16939
10072,10221,O=C(O)c(c1)ccc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,WKBBZIQKFXZBQR-UHFFFAOYSA-N,-2.896,282.78834,-24.06894,508.41409,6.01644,-1817.74086,-0.24294,-0.15929,-1817.76162,-0.23171,-0.15201,2147.099530223,-967.54976,-0.2222,-0.13557
10073,10222,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)c(F)cn3,WKKTVRNBQQEURU-UHFFFAOYSA-N,-4.885,251.8385,-41.77075,455.77235,5.58442,-902.74108,-0.14276,-0.07456,-902.78361,-0.158,-0.0899,1520.998187107,-1512.86911,-0.24229,-0.16936
10074,10223,Nc1cccc(c12)c(N)c3c(n2)c(N)cc(n3)N,WLUWBIVQPKMOFZ-UHFFFAOYSA-N,-3.679,216.35072,-31.59685,408.85699,5.19939,-796.40435,-0.18873,-0.10851,-796.43587,-0.20028,-0.1169,1111.41577384,-681.54715,-0.16305,-0.0972
10075,10224,c1cccc(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,WNEUTKAIULHFQA-UHFFFAOYSA-N,-3.322,231.71002,-14.99259,430.3799,5.37603,-1066.67825,-0.22074,-0.1398,-1066.68946,-0.21946,-0.13912,1385.175250333,-1136.11527,-0.23681,-0.16399
10076,10225,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(ccn3)C(=O)O,WNSXIZZIQYDWFK-UHFFFAOYSA-N,-2.936,285.87446,-32.81474,507.30318,6.00732,-1817.74081,-0.25152,-0.16602,-1817.77221,-0.24414,-0.15599,2125.877997105,-1066.6928,-0.22842,-0.14006
10077,10226,Fc1cc(F)cc(c12)c(F)c3c(n2)ccc(n3)F,WNSZDSFUGMRWII-UHFFFAOYSA-N,-4.141,211.46161,-31.3423,401.6568,5.1403,-721.2231,-0.19261,-0.11147,-721.25382,-0.20153,-0.12366,987.770532733,-1136.11178,-0.23425,-0.16329
10078,10227,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,WNUGFABFXURASB-UHFFFAOYSA-N,-2.855,273.51432,-42.58457,492.64379,5.88701,-1136.07706,-0.22367,-0.14707,-1136.11438,-0.23454,-0.15219,1799.235580332,-1165.83806,-0.2288,-0.14267
10079,10228,Nc1cccc(c12)cc3c(n2)ccc(n3)N,WNXDQQOVKAMDJU-UHFFFAOYSA-N,-2.68,231.21551,-42.51744,428.78594,5.36295,-1021.88064,-0.17516,-0.10064,-1021.92583,-0.18758,-0.10905,1515.78468059,-947.7167,-0.22525,-0.1443
10080,10229,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(ccn3)C(=O)O,WOAGEKZWQOCCKY-UHFFFAOYSA-N,-3.006,228.96733,-34.73475,428.95187,5.36431,-736.83704,-0.15574,-0.08323,-736.87249,-0.17254,-0.09864,1108.452828698,-1136.10401,-0.23506,-0.16239
10081,10230,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)cc(n3)F,WPCGIEIKIBUNLL-UHFFFAOYSA-N,-4.558,230.12261,-34.88457,433.40463,5.40085,-736.83106,-0.16963,-0.08931,-736.86752,-0.1843,-0.1051,1091.400923953,-3064.58912,-0.27437,-0.19768
10082,10231,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,WPJRZORQVUADON-UHFFFAOYSA-N,-2.951,246.70753,-43.81169,455.14812,5.5793,-847.4356,-0.15227,-0.08015,-847.48122,-0.16826,-0.0976,1355.715647159,-946.73234,-0.17174,-0.10937
10083,10232,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,WPQQDNSKVMROOM-UHFFFAOYSA-N,-4.781,356.91957,-39.77078,624.36523,6.96802,-3064.53883,-0.25892,-0.18425,-3064.57713,-0.25489,-0.17147,3929.333777164,-4311.34749,-0.28045,-0.2137
10084,10233,O=C(O)c(c1)ccc(c12)cc3c(n2)ccc(n3)C(=O)O,WPQRHIPUOQQRSW-UHFFFAOYSA-N,-3.162,246.03336,-39.11839,451.52066,5.54953,-847.44484,-0.14672,-0.07868,-847.48587,-0.1648,-0.09303,1365.834617876,-3687.99799,-0.27307,-0.20239
10085,10234,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,WPWYWKFPWITJIC-UHFFFAOYSA-N,-2.884,391.69219,-41.41753,674.71664,7.38125,-3687.94936,-0.2874,-0.21325,-3687.99114,-0.26752,-0.19008,5164.609253015,-2441.17524,-0.26493,-0.18986
10086,10235,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(ccn3)S(=O)(=O)O,WQFHZIRVQWVORA-UHFFFAOYSA-N,-0.867,231.9181,-14.29982,434.00492,5.40578,-1066.68423,-0.22601,-0.1398,-1066.69431,-0.22496,-0.1387,1370.784866662,-3687.96461,-0.26626,-0.20237
10087,10236,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)ccc(n3)O,WQMXEFRBGHPPIW-UHFFFAOYSA-N,-3.058,294.59023,-51.33282,523.84988,6.14312,-1324.45872,-0.23123,-0.15807,-1324.50522,-0.23985,-0.15961,2202.677631108,-847.45802,-0.14672,-0.07806
10088,10237,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,WRLSANAMONLDSK-UHFFFAOYSA-N,-0.723,268.84688,-51.58404,480.52391,5.78755,-1013.34493,-0.13682,-0.07116,-1013.39693,-0.15257,-0.086,1803.287886557,-967.53892,-0.22051,-0.13681
10089,10238,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,WRTUJBOCGMVPLL-UHFFFAOYSA-N,-0.679,253.24181,-43.45836,460.56421,5.62374,-902.74643,-0.14516,-0.07148,-902.79139,-0.16135,-0.08818,1509.886289093,-868.39574,-0.22247,-0.13236
10090,10239,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cc(cn3)S(=O)(=O)O,WTEQPIOOZFDTAH-UHFFFAOYSA-N,-1.165,211.31887,-15.26068,399.47417,5.12239,-769.21428,-0.21146,-0.12685,-769.22579,-0.21707,-0.13272,1012.437062726,-670.07995,-0.21053,-0.12458
10091,10240,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,WUOSXISGTAQELP-UHFFFAOYSA-N,-0.784,244.47508,-36.42693,447.81357,5.5191,-847.44568,-0.14804,-0.07544,-847.48327,-0.16293,-0.09135,1379.614180171,-2441.17406,-0.26059,-0.17862
10092,10241,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,WUPYOBNNMDTXAF-UHFFFAOYSA-N,-4.164,220.54675,-33.7641,413.41675,5.23682,-871.55645,-0.17953,-0.11301,-871.59059,-0.18965,-0.11828,1240.828813394,-792.14876,-0.15882,-0.09355
10093,10242,Fc1cc(F)cc(c12)c(F)c3c(n2)cc(F)cn3,WVCDRDUCASIXOA-UHFFFAOYSA-N,-4.209,234.8906,-32.42119,430.65049,5.37825,-792.14648,-0.15371,-0.08111,-792.17904,-0.16697,-0.09391,1256.515160423,-871.56922,-0.1888,-0.1165
10094,10243,c1cc(F)cc(c12)cc3c(n2)cc(F)c(n3)F,WVJDVLJFZNOCAV-UHFFFAOYSA-N,-4.016,218.14083,-25.39692,408.72393,5.1983,-871.56203,-0.18773,-0.11261,-871.58653,-0.19441,-0.11661,1262.555882352,-1324.49536,-0.23146,-0.15488
10095,10244,c1ccc(F)c(c12)cc3c(n2)cccn3,WVQVJTDETXBQAE-UHFFFAOYSA-N,-3.58,219.91819,-13.73766,414.77648,5.24797,-868.36917,-0.2185,-0.13461,-868.37824,-0.21977,-0.13622,1097.925864768,-967.54867,-0.22569,-0.13516
10096,10245,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,WWAXJJUNIKVZFN-UHFFFAOYSA-N,-1.171,295.47306,-50.10365,524.36044,6.14731,-1324.47369,-0.23437,-0.16957,-1324.51859,-0.24121,-0.16659,2210.815676491,-847.45279,-0.14981,-0.08581
10097,10246,Nc1c(N)ccc(c12)cc3c(n2)c(N)c(cn3)N,WXICLWMACHIGAL-UHFFFAOYSA-N,-3.524,271.90958,-24.31345,477.40461,5.76195,-1817.75268,-0.24632,-0.16354,-1817.77425,-0.24079,-0.15296,2246.86849249,-1324.48731,-0.23129,-0.16218
10098,10247,Oc1c(O)ccc(c12)cc3c(n2)c(O)c(cn3)O,WXOBDJZTJWESCV-UHFFFAOYSA-N,-3.005,235.89316,-35.80264,433.14661,5.39873,-792.1462,-0.15157,-0.07884,-792.18202,-0.16565,-0.09373,1252.424441571,-736.8361,-0.16773,-0.08979
10099,10248,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,WYDBLDUOVUNYRT-UHFFFAOYSA-N,-3.123,296.596,-52.24325,517.45682,6.09065,-1324.46768,-0.23044,-0.16638,-1324.51541,-0.24249,-0.16355,2272.06337433,-1194.3487,-0.2383,-0.15181
10100,10249,c1c(F)ccc(c12)c(F)c3c(n2)cc(F)c(n3)F,WYEZHFFGLOWYIS-UHFFFAOYSA-N,-4.309,300.49274,-52.46852,537.82249,6.25779,-1324.46409,-0.23249,-0.15565,-1324.51137,-0.23725,-0.15938,2209.743093692,-1136.11406,-0.23579,-0.17863
10101,10250,Nc1cc(N)c(N)c(c12)cc3c(n2)cc(N)c(n3)N,WYHAGFXJXDUUJB-UHFFFAOYSA-N,-3.967,293.96551,-52.42658,517.10661,6.08778,-1324.4668,-0.23689,-0.16784,-1324.51411,-0.24235,-0.16653,2267.779827817,-759.32007,-0.22086,-0.14669
10102,10251,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,WYVFQHNRHDSNOA-UHFFFAOYSA-N,-3.072,239.26955,-13.89158,443.35257,5.48249,-1165.82592,-0.23145,-0.14327,-1165.83541,-0.22794,-0.13985,1504.254529131,-1264.98581,-0.22854,-0.14673
10103,10252,c1c(N)c(N)cc(c12)cc3c(n2)cc(cn3)N,WYWXGFRAFMSNDI-UHFFFAOYSA-N,-3.439,332.17092,-44.36767,583.24369,6.63055,-2441.14459,-0.26582,-0.18001,-2441.18878,-0.25476,-0.16497,2917.21102317,-736.83487,-0.15396,-0.10393
10104,10253,c1cccc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,WZMIMQGHKHMPMP-UHFFFAOYSA-N,-2.76,220.06392,-14.33057,415.21652,5.25159,-868.38339,-0.21993,-0.13362,-868.39354,-0.22106,-0.13586,1108.889074749,-868.39477,-0.21959,-0.13296
10105,10254,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,XAHWAGFFVCFRAC-UHFFFAOYSA-N,-2.973,293.66552,-53.40739,516.33179,6.08142,-1324.4676,-0.23349,-0.1678,-1324.51551,-0.24537,-0.16449,2260.768579705,-2441.18858,-0.25747,-0.17713
10106,10255,c1cccc(c12)c(C(=O)O)c3c(n2)cccn3,XBGMFDNCJDCJTK-UHFFFAOYSA-N,-3.02,220.07037,-34.34932,409.78839,5.20704,-871.5469,-0.18117,-0.11767,-871.58121,-0.18668,-0.12353,1248.574351566,-1512.87343,-0.23511,-0.15671
10107,10256,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,XBGVZRZEKWJPIP-UHFFFAOYSA-N,-4.669,327.73544,-40.94496,566.72239,6.49496,-2441.14911,-0.26988,-0.19051,-2441.19101,-0.25739,-0.17048,3028.699484946,-868.39903,-0.22304,-0.13216
10108,10257,Nc1c(N)cc(N)c(c12)cc3c(n2)cccn3,XBPGNNYSZFRXJS-UHFFFAOYSA-N,-3.354,217.79471,-23.54212,408.05233,5.19279,-871.56545,-0.1833,-0.11283,-871.58829,-0.18889,-0.11686,1264.019930366,-1136.10997,-0.22625,-0.15156
10109,10258,c1ccc(F)c(c12)cc3c(n2)cc(F)c(n3)F,XBTAFUGJCSUNLY-UHFFFAOYSA-N,-3.801,272.72513,-40.50041,495.12275,5.90736,-1136.09237,-0.23219,-0.16582,-1136.12718,-0.23887,-0.16365,1759.90369924,-1817.76559,-0.24234,-0.15844
10110,10259,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,XDGVFLTYQYGXAL-UHFFFAOYSA-N,-1.144,205.96424,-14.65019,392.00464,5.06109,-670.06521,-0.21099,-0.12261,-670.07616,-0.21835,-0.13013,891.739301065,-902.7615,-0.14269,-0.0744
10111,10260,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,XEEPGXIOWJNIMR-UHFFFAOYSA-N,-2.951,233.76246,-13.27619,437.36423,5.43335,-1066.67426,-0.23221,-0.13988,-1066.68291,-0.22843,-0.13699,1343.870443599,-796.4205,-0.1884,-0.10804
10112,10261,c1cc(F)cc(c12)cc3c(n2)c(F)cc(n3)F,XEJLXJXQAWXSIA-UHFFFAOYSA-N,-3.873,223.91066,-30.48916,417.89736,5.27359,-946.73377,-0.18246,-0.1086,-946.7642,-0.1879,-0.11287,1387.842690441,-1066.6954,-0.22015,-0.13911
10113,10262,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)ccc(n3)C(=O)O,XEZHOTLQGXSDFX-UHFFFAOYSA-N,-2.901,269.32017,-42.99224,484.95277,5.8239,-1136.08364,-0.23678,-0.16064,-1136.12152,-0.24341,-0.15931,1828.198144525,-1817.76222,-0.2513,-0.16528
10114,10263,c1cccc(c12)cc3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,XFTKMXLNVAYOMH-UHFFFAOYSA-N,-1.369,245.13478,-43.40109,447.55053,5.51694,-847.42767,-0.14726,-0.09016,-847.47164,-0.16056,-0.10515,1369.038960523,-721.23727,-0.19239,-0.11126
10115,10264,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)c(cn3)N,XFVIYMFXTGUVCS-UHFFFAOYSA-N,-4.034,273.81884,-46.63433,496.09839,5.91537,-1136.08416,-0.23542,-0.1608,-1136.12635,-0.2403,-0.15557,1775.33414464,-1136.09839,-0.22413,-0.14665
10116,10265,c1c(O)ccc(c12)c(O)c3c(n2)ccc(n3)O,XGHZAWIJZAHWDI-UHFFFAOYSA-N,-3.21,288.62599,-51.61274,505.57038,5.9931,-1324.46196,-0.22636,-0.16559,-1324.50967,-0.24186,-0.16395,2295.602707935,-1021.89985,-0.17468,-0.09986
10117,10266,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,XGSZSZVOPICDNO-UHFFFAOYSA-N,-4.305,344.52747,-72.11426,596.14299,6.73641,-1701.2286,-0.23586,-0.16323,-1701.29446,-0.24373,-0.16747,3183.835169253,-736.85283,-0.15578,-0.08337
10118,10267,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,XGYBHPGBXCHJCQ-UHFFFAOYSA-N,-1.774,254.96385,-44.83945,464.85528,5.65896,-902.7454,-0.14655,-0.07456,-902.79223,-0.16467,-0.09035,1495.832884155,-736.84793,-0.16962,-0.08934
10119,10268,c1ccc(O)c(c12)cc3c(n2)cc(cn3)O,XHPFRDJXHLLTTC-UHFFFAOYSA-N,-3.14,229.48812,-41.04514,424.68932,5.32933,-1021.88245,-0.1711,-0.10477,-1021.92511,-0.18013,-0.1116,1528.312018572,-847.4568,-0.15216,-0.0801
10120,10269,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,XIGDEHBKAKEIQH-UHFFFAOYSA-N,-2.933,244.04195,-12.32195,451.73378,5.55127,-1264.96582,-0.23401,-0.14658,-1264.9731,-0.2287,-0.14194,1645.696182785,-3064.57342,-0.25888,-0.18292
10121,10270,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,XJKSYGAIIUCLPA-UHFFFAOYSA-N,-3.069,219.4485,-25.11569,411.28202,5.2193,-871.55991,-0.1828,-0.11211,-871.58461,-0.19147,-0.11752,1256.02116436,-847.46512,-0.14679,-0.07853
10122,10271,c1c(N)ccc(c12)c(N)c3c(n2)ccc(n3)N,XJRDGCHVLBZRQL-UHFFFAOYSA-N,-3.368,246.10753,-39.83635,451.85328,5.55226,-847.44734,-0.15402,-0.07368,-847.48921,-0.17185,-0.08884,1368.343329098,-3687.99006,-0.2861,-0.21163
10123,10272,c1c(N)ccc(c12)cc3c(n2)cc(N)c(n3)N,XKJZUBUKXYVSNE-UHFFFAOYSA-N,-3.403,413.97352,-44.89488,680.40189,7.4279,-4311.3353,-0.2788,-0.21791,-4311.38156,-0.26624,-0.1971,6530.750543191,-1066.70098,-0.22534,-0.1391
10124,10273,c1c(N)cc(N)c(c12)cc3c(n2)c(N)c(N)c(n3)N,XKNMARZHSGUSMB-UHFFFAOYSA-N,-3.969,228.95969,-31.90942,427.14983,5.34952,-736.82476,-0.15975,-0.09701,-736.85648,-0.17284,-0.11123,1103.947288939,-946.75259,-0.1854,-0.1083
10125,10274,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,XKQZFANWKLHKKJ-UHFFFAOYSA-N,-0.826,299.61325,-52.03659,534.58486,6.23122,-1324.47273,-0.2299,-0.15584,-1324.5186,-0.24151,-0.15919,2182.331335953,-796.42329,-0.19451,-0.11196
10126,10275,Nc1c(N)ccc(c12)c(N)c3c(n2)cc(N)c(n3)N,XKXSSRHYUADNBP-UHFFFAOYSA-N,-3.983,211.97783,-33.06517,402.91083,5.1506,-721.22322,-0.19742,-0.11171,-721.25572,-0.20819,-0.12205,976.241195218,-721.25305,-0.19207,-0.11127
10127,10276,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,XLBYFWOYTSFIFC-UHFFFAOYSA-N,-0.72,300.74143,-54.26202,535.07428,6.23523,-1324.47891,-0.23315,-0.16947,-1324.52772,-0.2459,-0.16431,2202.64854322,-1324.48215,-0.23143,-0.1574
10128,10277,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,XMLBNBJEOYCERW-UHFFFAOYSA-N,-4.414,221.68583,-34.33937,417.57818,5.27097,-871.56693,-0.1952,-0.10805,-871.60149,-0.20362,-0.11498,1223.948240026,-1013.36766,-0.13664,-0.07099
10129,10278,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)cc(n3)O,XMWIQXTYJLWLFU-UHFFFAOYSA-N,-2.865,229.85674,-38.82542,427.29471,5.35071,-1021.87421,-0.1715,-0.10188,-1021.91433,-0.1788,-0.11214,1524.856571234,-902.76711,-0.14492,-0.07139
10130,10279,c1ccc(O)c(c12)cc3c(n2)c(O)cc(n3)O,XMYFAGOJJJITQC-UHFFFAOYSA-N,-3.064,249.28264,-33.2276,457.37323,5.59756,-947.7055,-0.23432,-0.1576,-947.73333,-0.23393,-0.15405,1403.578195259,-769.2283,-0.2111,-0.12649
10131,10280,c1ccc(O)c(c12)cc3c(n2)ccc(n3)O,XNIORMQOLFRPSD-UHFFFAOYSA-N,-3.119,394.61136,-38.93192,675.97222,7.39155,-3687.95689,-0.27991,-0.21073,-3687.99515,-0.26131,-0.18775,5036.715553523,-847.46577,-0.14782,-0.07535
10132,10281,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,XNIVSMFPXZNWMP-UHFFFAOYSA-N,-2.627,232.35112,-49.2434,434.92043,5.41329,-1021.86376,-0.17679,-0.09551,-1021.91547,-0.18963,-0.11056,1492.685386433,-871.57257,-0.17914,-0.11237
10133,10282,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,XORRCFVYKRGVOZ-UHFFFAOYSA-N,-3.893,236.34529,-34.95533,436.35823,5.42509,-792.14297,-0.15841,-0.07806,-792.17911,-0.17446,-0.09273,1241.205851637,-792.16223,-0.15368,-0.08109
10134,10283,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,XOVAPOKTAINOLA-UHFFFAOYSA-N,-4.019,233.95308,-29.79836,431.11728,5.38208,-792.13736,-0.15481,-0.08269,-792.16714,-0.16636,-0.09626,1257.143253389,-871.57856,-0.18729,-0.11203
10135,10284,c1ccc(F)c(c12)c(F)c3c(n2)cccn3,XOYUGUXPRBSFOE-UHFFFAOYSA-N,-3.687,223.53491,-24.26117,418.77826,5.28082,-759.3038,-0.21292,-0.13122,-759.3234,-0.22735,-0.13889,1079.426214653,-868.38349,-0.21806,-0.13423
10136,10285,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)cc(n3)N,XPVCJJNTZHOUEY-UHFFFAOYSA-N,-3.995,232.72898,-12.93898,435.85676,5.42098,-1066.67698,-0.22961,-0.13924,-1066.68542,-0.22771,-0.13784,1364.825544512,-1324.49623,-0.23461,-0.16886
10137,10286,Oc1cc(O)cc(c12)c(O)c3c(n2)cc(cn3)O,XQGKIGJUKRDDOF-UHFFFAOYSA-N,-2.998,226.36674,-28.34354,421.8195,5.30577,-736.83535,-0.16201,-0.08947,-736.86487,-0.17546,-0.10243,1125.970883287,-1817.77491,-0.246,-0.16274
10138,10287,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)ccn3,XQUKUJGWKZMUDM-UHFFFAOYSA-N,-3.68,210.43452,-23.80809,398.2791,5.11258,-721.22835,-0.17926,-0.12052,-721.25071,-0.1878,-0.12779,1003.141887367,-792.1615,-0.15153,-0.07887
10139,10288,c1ccc(O)c(c12)c(O)c3c(n2)c(O)c(cn3)O,XSVLBTRZBYKGSE-UHFFFAOYSA-N,-3.001,277.97738,-45.81189,508.7979,6.01959,-1136.08155,-0.22936,-0.14825,-1136.12176,-0.23339,-0.1514,1736.323306437,-871.58462,-0.17048,-0.11759
10140,10289,c1cc(F)c(F)c(c12)cc3c(n2)cc(F)cn3,XTCMXIZAZBLFJF-UHFFFAOYSA-N,-3.995,219.5659,-15.00053,414.02343,5.24179,-868.36749,-0.21856,-0.13343,-868.37824,-0.22073,-0.13608,1110.603818597,-1324.49076,-0.23099,-0.16564
10141,10290,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,XTOKPVKDIUCYMO-UHFFFAOYSA-N,-3.123,225.50759,-14.49149,422.26665,5.30944,-967.51229,-0.22231,-0.13518,-967.52274,-0.2236,-0.13609,1246.95062782,-1324.48769,-0.23235,-0.15493
10142,10291,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(ccn3)S(=O)(=O)O,XVUNWLLFUJFKHM-UHFFFAOYSA-N,-1.757,363.35627,-44.18238,618.4494,6.91947,-3064.54012,-0.27565,-0.19799,-3064.58524,-0.25571,-0.17809,3934.642641464,-1324.48932,-0.23733,-0.16703
10143,10292,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)ccn3,XVVOBXMDHULXPL-UHFFFAOYSA-N,-3.672,276.80736,-44.61363,502.47976,5.96774,-1136.09364,-0.23644,-0.16674,-1136.13272,-0.23792,-0.16325,1753.51075315,-1165.84434,-0.23062,-0.14246
10144,10293,Oc1ccc(O)c(c12)c(O)c3c(n2)ccc(n3)O,XWCZJJNULOVIIV-UHFFFAOYSA-N,-3.033,321.44674,-62.76022,565.51827,6.48508,-1512.84719,-0.23503,-0.15933,-1512.90415,-0.24309,-0.16339,2662.776621972,-2441.17404,-0.26537,-0.17886
10145,10294,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,XWSJPWKUHMATRT-UHFFFAOYSA-N,-3.311,249.16,-21.66564,459.77649,5.61728,-1194.32693,-0.2341,-0.14851,-1194.34644,-0.22544,-0.14229,1354.278672634,-868.3978,-0.21947,-0.1331
10146,10295,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(cn3)C(=O)O,XXEFWTZORRTZNM-UHFFFAOYSA-N,-3.135,219.00023,-34.66134,411.67073,5.22249,-871.55928,-0.18082,-0.1076,-871.59476,-0.1941,-0.11364,1252.478128797,-1324.49089,-0.23448,-0.16703
10147,10296,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,XXMHSUZDAKMTIW-UHFFFAOYSA-N,-3.278,254.88531,-44.3497,464.75122,5.65811,-902.74089,-0.15338,-0.08272,-902.78613,-0.16744,-0.09769,1501.636868922,-871.5642,-0.18066,-0.11707
10148,10297,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)cc(n3)F,XXOLQKBNWCAFNB-UHFFFAOYSA-N,-4.875,225.18713,-36.45626,421.19386,5.30064,-946.72416,-0.18886,-0.10194,-946.76177,-0.19825,-0.10968,1375.150527363,-2441.17708,-0.26878,-0.18924
10149,10298,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cc(cn3)S(=O)(=O)O,XYQCGOXHEGSZBN-UHFFFAOYSA-N,-1.084,237.00449,-41.59,440.25554,5.45708,-792.11821,-0.16127,-0.0912,-792.16086,-0.17369,-0.1082,1221.140722961,-871.58138,-0.18287,-0.11234
10150,10299,c1ccc(F)c(c12)cc3c(n2)c(F)cc(n3)F,XYTUYBYYGCPFQE-UHFFFAOYSA-N,-3.624,224.28973,-34.52565,418.47348,5.27831,-946.73367,-0.18586,-0.10741,-946.76891,-0.19246,-0.11223,1382.467552341,-1136.11277,-0.23254,-0.1652
10151,10300,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,XYYUFGCXENNVGT-UHFFFAOYSA-N,-3.22,212.61086,-14.96203,402.48068,5.14707,-769.21684,-0.21491,-0.12633,-769.22831,-0.22042,-0.13233,1007.398406604,-670.07739,-0.21072,-0.12237
10152,10301,Oc1ccc(O)c(c12)cc3c(n2)c(O)c(cn3)O,XZSBMGBKXWPUGH-UHFFFAOYSA-N,-3.003,230.15185,-33.94392,429.0005,5.36471,-736.82394,-0.15166,-0.09114,-736.85734,-0.16515,-0.10819,1099.251955224,-1066.69098,-0.23169,-0.13933
10153,10302,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cccn3,YAAMWRJRKVKGFI-UHFFFAOYSA-N,-1.253,449.84527,-44.03637,722.84886,7.77626,-4934.73772,-0.28791,-0.22749,-4934.78062,-0.27299,-0.20644,7861.039232303,-946.7509,-0.18192,-0.10799
10154,10303,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ccn3,YAECHVAJXKUYKO-UHFFFAOYSA-N,-2.989,245.41693,-43.08261,451.63864,5.55049,-847.43875,-0.1504,-0.0752,-847.48457,-0.16934,-0.09139,1363.709458766,-1136.10451,-0.23724,-0.16007
10155,10304,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cc(cn3)C(=O)O,YAHXCEYKCHCCPN-UHFFFAOYSA-N,-2.888,422.75766,-42.37901,692.08162,7.52376,-4311.35438,-0.28903,-0.22493,-4311.39629,-0.27062,-0.20205,6494.893082623,-847.44752,-0.14708,-0.08997
10156,10305,c1cccc(c12)c(F)c3c(n2)cccn3,YBHDOSUIDPQZGW-UHFFFAOYSA-N,-3.406,337.26276,-67.43772,595.81018,6.73368,-1701.23661,-0.24196,-0.18379,-1701.29746,-0.24941,-0.17904,3217.238738501,-1136.10585,-0.2359,-0.1602
10157,10306,c1c(F)c(F)cc(c12)cc3c(n2)c(F)c(F)c(n3)F,YCIAUCXDWVQBTL-UHFFFAOYSA-N,-4.688,219.54892,-15.30831,413.57901,5.23815,-868.37195,-0.2192,-0.13116,-868.38341,-0.22221,-0.13438,1116.210560248,-1324.48505,-0.22721,-0.16483
10158,10307,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,YCWNBDQJPTVDRO-UHFFFAOYSA-N,-2.834,232.09406,-44.05902,432.9276,5.39694,-1021.86903,-0.16814,-0.10392,-1021.91492,-0.18048,-0.11416,1505.80670067,-1701.2584,-0.23554,-0.16248
10159,10308,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cccn3,YDHSRTKFWAXWKV-UHFFFAOYSA-N,-2.942,220.8736,-31.92024,414.71381,5.24746,-871.57001,-0.18142,-0.11118,-871.60186,-0.19118,-0.11631,1243.852875525,-902.76685,-0.14644,-0.07441
10160,10309,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)c(cn3)N,YDWJVPXJDKSIKA-UHFFFAOYSA-N,-3.974,218.02397,-23.85368,407.77659,5.19053,-871.55911,-0.17273,-0.1189,-871.58261,-0.18238,-0.12037,1266.29613383,-1021.90094,-0.17059,-0.10412
10161,10310,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)ccc(n3)C(=O)O,YEFGOQAPKHYJKV-UHFFFAOYSA-N,-2.856,218.45032,-14.76552,412.38232,5.22833,-868.37879,-0.21648,-0.13154,-868.38968,-0.21909,-0.13427,1124.11201847,-1264.98489,-0.23322,-0.14573
10162,10311,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,YGGXZFCRAZEQRD-UHFFFAOYSA-N,-3.091,223.06821,-24.95479,415.22031,5.25162,-759.31246,-0.2214,-0.14558,-759.33372,-0.23041,-0.14148,1088.335700396,-871.57654,-0.18227,-0.11147
10163,10312,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,YGKSEAUUHNJUOO-UHFFFAOYSA-N,-2.247,296.51681,-53.41152,523.12147,6.13714,-1324.47849,-0.23441,-0.16989,-1324.52626,-0.24579,-0.16447,2214.766890563,-847.46701,-0.15409,-0.07372
10164,10313,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cc(N)c(n3)N,YGMFEPIOOCSEIN-UHFFFAOYSA-N,-3.982,217.39792,-21.91021,405.98689,5.17584,-681.54023,-0.17081,-0.09021,-681.56063,-0.18257,-0.10056,1011.533339213,-4311.38227,-0.27806,-0.21608
10165,10314,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,YGZDZAUMNGZSTJ-UHFFFAOYSA-N,-3.048,217.30616,-33.37964,412.93281,5.23284,-796.39659,-0.19054,-0.10724,-796.42958,-0.20096,-0.11752,1093.247286982,-736.84029,-0.15969,-0.09697
10166,10315,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,YHBKSFZAJIQAQM-UHFFFAOYSA-N,-4.641,315.91251,-63.41619,555.17329,6.40018,-1512.85093,-0.24139,-0.17259,-1512.90912,-0.24923,-0.16803,2686.280526041,-1324.49484,-0.2301,-0.15524
10167,10316,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cccn3,YHGDEKXEEHAGSX-UHFFFAOYSA-N,-2.969,215.73952,-21.19027,405.46044,5.17152,-681.52576,-0.17356,-0.09956,-681.54662,-0.18352,-0.10999,1013.678579587,-721.23785,-0.19724,-0.11144
10168,10317,c1c(N)ccc(c12)c(N)c3c(n2)c(N)c(N)c(n3)N,YHKZATOHAKWTGJ-UHFFFAOYSA-N,-3.998,233.12858,-13.30354,436.15573,5.42343,-1066.67718,-0.2237,-0.14235,-1066.68588,-0.22071,-0.13968,1350.495672798,-1324.50169,-0.23397,-0.16864
10169,10318,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,YIKFVSSPTNUMDQ-UHFFFAOYSA-N,-0.766,335.18684,-42.05334,584.41618,6.64017,-2441.14673,-0.26872,-0.18278,-2441.18882,-0.25011,-0.16722,2944.295733106,-871.58218,-0.1948,-0.10762
10170,10319,Nc1c(N)ccc(c12)cc3c(n2)cc(cn3)N,YJAMMSBDHVHSCB-UHFFFAOYSA-N,-3.343,212.89712,-15.0787,403.09482,5.15211,-769.22071,-0.21644,-0.12729,-769.23191,-0.22166,-0.13189,995.312997018,-1021.89326,-0.17082,-0.10129
10171,10320,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,YKLZZDALOLLXAI-UHFFFAOYSA-N,-3.031,272.52069,-44.90424,492.94167,5.88946,-1136.08512,-0.23587,-0.16228,-1136.12551,-0.24091,-0.15634,1779.618901478,-947.72255,-0.23516,-0.15708
10172,10321,c1c(O)ccc(c12)cc3c(n2)cc(cn3)O,YKQPUUFFQPTLDT-UHFFFAOYSA-N,-2.846,225.01975,-14.50713,422.3206,5.30989,-967.5302,-0.22059,-0.13512,-967.54082,-0.22131,-0.13669,1251.802034847,-3687.99928,-0.27936,-0.20888
10173,10322,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,YLMNESZBFFCXOD-UHFFFAOYSA-N,-3.122,427.61005,-42.50442,728.9459,7.82629,-4311.34809,-0.2833,-0.21428,-4311.39051,-0.266,-0.19257,6284.178961251,-1021.88248,-0.17625,-0.09498
10174,10323,c1c(O)c(O)cc(c12)cc3c(n2)c(O)cc(n3)O,YLSWLUQBAQSTHA-UHFFFAOYSA-N,-3.037,231.16104,-15.37467,427.39619,5.35154,-1066.66116,-0.22078,-0.13947,-1066.67265,-0.22104,-0.13927,1389.130083957,-792.1591,-0.15838,-0.07801
10175,10324,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)ccc(n3)O,YLUBYLRUTAFHTP-UHFFFAOYSA-N,-3.023,236.60158,-35.53359,436.79077,5.42864,-792.1393,-0.15709,-0.07969,-792.1764,-0.17393,-0.09406,1239.376240198,-792.15403,-0.15465,-0.08263
10176,10325,O=C(O)c(c1)ccc(c12)cc3c(n2)c(ccn3)C(=O)O,YLWDFGHFCDMWDD-UHFFFAOYSA-N,-3.189,382.5369,-38.54394,642.60678,7.11773,-3687.9452,-0.27233,-0.21046,-3687.98332,-0.25785,-0.19055,5286.189189047,-759.31839,-0.21345,-0.13101
10177,10326,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,YMCXLKXEFKQGHF-UHFFFAOYSA-N,-0.662,316.0933,-63.08847,554.72457,6.3965,-1512.84808,-0.22979,-0.17025,-1512.9075,-0.24568,-0.16691,2732.773835219,-1066.69389,-0.229,-0.13852
10178,10327,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,YMORUIZVPCGQTI-UHFFFAOYSA-N,-3.028,231.91581,-44.17738,430.98522,5.381,-1021.86782,-0.16613,-0.10401,-1021.91407,-0.17868,-0.11484,1505.466515505,-736.85135,-0.16188,-0.08943
10179,10328,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ccn3,YMOUCQDNYMORSR-UHFFFAOYSA-N,-3.68,272.8478,-43.63073,492.432,5.88528,-1136.08742,-0.24133,-0.16157,-1136.12539,-0.23759,-0.15843,1771.126422051,-721.24256,-0.17904,-0.12018
10180,10329,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ccn3,YMUKQWJEYSQMAE-UHFFFAOYSA-N,-3.701,225.08701,-38.23958,420.76901,5.29715,-946.7174,-0.17305,-0.10556,-946.75688,-0.18104,-0.11456,1385.177740179,-1136.10253,-0.22926,-0.14775
10181,10330,c1ccc(C(=O)O)c(c12)cc3c(n2)cccn3,YNESZKCVHYPCAV-UHFFFAOYSA-N,-3.117,316.39378,-28.02007,554.7865,6.39701,-2441.1348,-0.25392,-0.18701,-2441.16071,-0.24017,-0.17317,3076.32610712,-868.3823,-0.21805,-0.13299
10182,10331,c1c(F)ccc(c12)c(F)c3c(n2)c(F)c(F)c(n3)F,YNYLQYGPGUFXDZ-UHFFFAOYSA-N,-4.475,276.84583,-44.81934,501.655,5.96097,-1136.09442,-0.2364,-0.16533,-1136.13364,-0.23858,-0.16152,1747.888424129,-967.52729,-0.22166,-0.13466
10183,10332,c1ccc(N)c(c12)c(N)c3c(n2)ccc(n3)N,YOEGLQHQCLGHES-UHFFFAOYSA-N,-3.427,273.21714,-42.04595,493.71359,5.89579,-1136.08633,-0.2364,-0.1633,-1136.12343,-0.23798,-0.15995,1799.468065965,-3064.57438,-0.27558,-0.19655
10184,10333,Oc1ccc(O)c(c12)cc3c(n2)cccn3,YOELVSCFSIFNSU-UHFFFAOYSA-N,-3.1,229.49753,-38.90069,431.47513,5.38502,-736.82726,-0.15407,-0.08919,-736.86611,-0.16955,-0.10691,1098.167627291,-1136.11489,-0.23717,-0.16606
10185,10334,c1cc(C(=O)O)cc(c12)cc3c(n2)cc(C(=O)O)c(n3)C(=O)O,YPMVROLIOINIHQ-UHFFFAOYSA-N,-2.899,347.9245,-31.90525,589.20953,6.67951,-3064.52759,-0.25166,-0.19358,-3064.55809,-0.24245,-0.18024,4172.111362352,-1512.87394,-0.23468,-0.1586
10186,10335,c1cc(F)c(F)c(c12)cc3c(n2)c(F)ccn3,YQHXTSLCVBRANJ-UHFFFAOYSA-N,-3.571,224.48537,-35.08243,416.98952,5.26614,-946.71958,-0.18285,-0.11154,-946.75498,-0.18918,-0.116,1382.220937172,-1194.34401,-0.23373,-0.14799
10187,10336,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cccn3,YQUZAIKBDSOOBA-UHFFFAOYSA-N,-4.112,396.21152,-47.08786,700.11462,7.58968,-3687.95262,-0.28016,-0.21345,-3688.00003,-0.26502,-0.18981,5106.580387,-871.57591,-0.18056,-0.10705
10188,10337,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,YQZYAAAKMKULRH-UHFFFAOYSA-N,-0.924,223.66227,-33.09467,416.8621,5.26509,-946.71896,-0.18589,-0.10853,-946.75284,-0.19325,-0.11353,1382.940639512,-902.76232,-0.15297,-0.0823
10189,10338,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,YRCJPXJRHCPGHV-UHFFFAOYSA-N,-2.845,292.45748,-52.69603,515.80745,6.07711,-1324.46304,-0.23032,-0.16479,-1324.51237,-0.24268,-0.16159,2265.455474733,-946.74213,-0.18832,-0.10127
10190,10339,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cc(C(=O)O)c(n3)C(=O)O,YSCXCYIKLTXGCJ-UHFFFAOYSA-N,-2.961,229.00644,-32.90612,427.29698,5.35073,-736.82744,-0.16738,-0.09391,-736.86095,-0.18105,-0.10833,1103.763836578,-792.13593,-0.16106,-0.09108
10191,10340,c1cccc(c12)cc3c(n2)ccc(n3)S(=O)(=O)O,YSHCHALJUAYONI-UHFFFAOYSA-N,-3.109,214.17233,-13.40009,406.72464,5.18189,-769.22631,-0.21867,-0.1281,-769.23544,-0.22069,-0.13162,983.71893853,-946.75055,-0.18532,-0.10672
10192,10341,c1ccc(O)c(c12)c(O)c3c(n2)cc(O)c(n3)O,YTIWSSKXWMLNRQ-UHFFFAOYSA-N,-2.982,245.46028,-11.85384,451.27526,5.54751,-1264.96114,-0.23276,-0.14942,-1264.96785,-0.2267,-0.14341,1636.231605798,-769.23045,-0.21451,-0.12595
10193,10342,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)cc(n3)N,YTTDFGROXKZVAF-UHFFFAOYSA-N,-4.061,237.14685,-33.48003,436.72299,5.42808,-792.14591,-0.14842,-0.07848,-792.17945,-0.16542,-0.09211,1244.010682253,-736.83862,-0.1517,-0.09129
10194,10343,c1c(O)ccc(c12)c(O)c3c(n2)c(O)c(O)c(n3)O,YULGHYGSLHONKB-UHFFFAOYSA-N,-2.884,226.59729,-14.35858,426.60452,5.34504,-967.53646,-0.22531,-0.1357,-967.54688,-0.22588,-0.13592,1233.569946546,-4934.78956,-0.28694,-0.22556
10195,10344,c1c(N)c(N)c(N)c(c12)cc3c(n2)cc(cn3)N,YVEYVETYONSQKC-UHFFFAOYSA-N,-3.657,299.15826,-54.75631,533.47242,6.22209,-1324.46545,-0.23078,-0.16329,-1324.51422,-0.24147,-0.1623,2187.469883127,-847.45879,-0.15037,-0.07513
10196,10345,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)cc(n3)O,YWGFPPUSKPGSRZ-UHFFFAOYSA-N,-2.886,371.80615,-43.0907,649.92003,7.17775,-3064.56281,-0.28441,-0.19837,-3064.60573,-0.26115,-0.17466,3839.368455442,-4311.40103,-0.28766,-0.22293
10197,10346,c1cccc(c12)c(F)c3c(n2)c(F)ccn3,YWHMBROYIQWHOU-UHFFFAOYSA-N,-3.635,244.43113,-39.2939,445.31903,5.49863,-847.42955,-0.16061,-0.09155,-847.46855,-0.17072,-0.1044,1378.461913303,-1701.26764,-0.24244,-0.18267
10198,10347,Nc1cc(N)cc(c12)cc3c(n2)cc(cn3)N,YWQUHVLTJDUSMG-UHFFFAOYSA-N,-3.354,231.93848,-40.74533,431.58166,5.38589,-1021.87455,-0.17999,-0.10233,-1021.91656,-0.19009,-0.11164,1499.533714255,-868.38659,-0.2187,-0.13069
10199,10348,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,YXATZRVCOLJKNH-UHFFFAOYSA-N,-0.767,317.49626,-30.90198,548.50441,6.34545,-2441.14624,-0.26071,-0.1826,-2441.17518,-0.25253,-0.16828,3076.307491922,-1021.88816,-0.1677,-0.1033
10200,10349,c1c(N)cc(N)c(c12)c(N)c3c(n2)cc(N)c(n3)N,YXMPPUUIAYEOLT-UHFFFAOYSA-N,-3.981,226.5598,-13.45956,426.68694,5.34572,-967.53204,-0.22473,-0.13587,-967.5409,-0.2238,-0.13576,1226.414054238,-871.58655,-0.18098,-0.11051
10201,10350,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,YYJQREPIYHWMDS-UHFFFAOYSA-N,-0.786,205.54011,-16.11317,389.38919,5.03963,-572.09872,-0.12553,-0.05486,-572.11728,-0.13038,-0.05866,800.863152095,-871.57522,-0.17232,-0.11825
10202,10351,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)cc(n3)C(=O)O,YZAUSMLZYPCQHV-UHFFFAOYSA-N,-2.208,316.81233,-52.66013,550.15225,6.35897,-1514.08015,-0.20094,-0.14756,-1514.13291,-0.19215,-0.13736,2734.73595596,-868.39295,-0.21611,-0.13116
10203,10352,c1cc(F)cc(c12)c(F)c3c(n2)c(F)ccn3,YZOANBDMJBWHKV-UHFFFAOYSA-N,-3.791,226.55853,-17.21356,423.63682,5.32069,-869.54702,-0.1413,-0.07395,-869.56693,-0.1374,-0.06938,1117.801989034,-759.32653,-0.22259,-0.14508
10204,10353,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,ZCHMLUSZDUCBBN-UHFFFAOYSA-N,-3.082,295.09792,-37.6725,522.74162,6.13402,-1818.94258,-0.16804,-0.10615,-1818.98553,-0.15706,-0.09876,2102.189068762,-1324.50082,-0.23487,-0.16919
10205,10354,Oc1cc(O)cc(c12)c(O)c3c(n2)ccc(n3)O,ZCOIMXSTDOUBCS-UHFFFAOYSA-N,-2.99,235.04778,-36.97898,436.38136,5.42528,-737.98462,-0.10041,-0.04004,-738.0255,-0.11222,-0.05111,1119.418704871,-681.55298,-0.17077,-0.09033
10206,10355,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cccn3,ZCSRRBXLBDNORS-UHFFFAOYSA-N,-2.914,227.16545,-46.06018,422.76848,5.31356,-872.70799,-0.10959,-0.04006,-872.75939,-0.1226,-0.05359,1275.185984114,-796.41128,-0.19037,-0.10695
10207,10356,c1ccc(F)c(c12)c(F)c3c(n2)ccc(n3)F,ZCTSOVSVQSYUML-UHFFFAOYSA-N,-3.758,225.46475,-16.7671,420.55562,5.2954,-869.54786,-0.13887,-0.06923,-869.5672,-0.13609,-0.06525,1130.926240549,-1512.8787,-0.24175,-0.17171
10208,10357,O=C(O)c1cccc(c12)cc3c(n2)cccn3,ZDHNOWFRIGPMEN-UHFFFAOYSA-N,-3.269,224.55951,-34.46177,416.90282,5.26542,-872.71165,-0.10833,-0.04528,-872.75218,-0.12034,-0.05373,1295.954299591,-681.53901,-0.17341,-0.09947
10209,10358,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,ZDIZXZDECLMTDX-UHFFFAOYSA-N,-3.023,241.84317,-12.59224,443.42994,5.48313,-1166.99141,-0.15181,-0.08085,-1167.00599,-0.14399,-0.07474,1549.663138514,-1066.69387,-0.22313,-0.14174
10210,10359,c1cccc(c12)c(N)c3c(n2)c(N)ccn3,ZEHNEUYSXRNSAH-UHFFFAOYSA-N,-2.861,320.80772,-58.76395,567.39865,6.50051,-1514.0923,-0.18946,-0.13336,-1514.15022,-0.18619,-0.12895,2739.112721713,-2441.1754,-0.26769,-0.18166
10211,10360,c1cc(O)cc(c12)cc3c(n2)cc(O)c(n3)O,ZENIJSQJNYCUHE-UHFFFAOYSA-N,-3.081,359.42339,-32.62546,611.66671,6.86381,-3065.77533,-0.19669,-0.14124,-3065.81175,-0.17632,-0.1233,3974.847093685,-769.23439,-0.21607,-0.12687
10212,10361,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cc(cn3)C(=O)O,ZFUPYEOHPKXFQB-UHFFFAOYSA-N,-3.063,218.79288,-16.40346,410.22431,5.21062,-770.40617,-0.13479,-0.062,-770.42527,-0.13479,-0.06104,1015.563649538,-1136.10741,-0.2364,-0.16163
10213,10362,c1ccc(N)c(c12)c(N)c3c(n2)cccn3,ZGLTWPCKWXWRRN-UHFFFAOYSA-N,-2.907,237.23033,-44.60901,437.59666,5.43525,-1023.01431,-0.10741,-0.0388,-1023.06873,-0.11796,-0.04834,1544.903546257,-967.54555,-0.22006,-0.13459
10214,10363,Fc1cc(F)c(F)c(c12)cc3c(n2)cc(F)c(n3)F,ZHFXRQLPQMVOSB-UHFFFAOYSA-N,-4.567,454.32829,-45.93276,745.15229,7.9593,-4935.95868,-0.2279,-0.17307,-4936.00882,-0.20694,-0.15562,7805.964497561,-4311.39589,-0.28269,-0.21225
10215,10364,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,ZHTMDMKKHRWZFI-UHFFFAOYSA-N,-1.164,217.82176,-14.47491,408.04098,5.1927,-770.4055,-0.13496,-0.06153,-770.42215,-0.1362,-0.06137,1032.221534571,-1066.67975,-0.22005,-0.13877
10216,10365,c1c(F)ccc(c12)c(F)c3c(n2)cccn3,ZIKNKPXTZVFDBJ-UHFFFAOYSA-N,-3.704,231.33836,-13.62267,429.62369,5.36982,-968.69152,-0.14504,-0.07094,-968.70691,-0.14138,-0.06692,1271.085741276,-792.15658,-0.15697,-0.0796
10217,10366,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cc(cn3)C(=O)O,ZILFRYWHMCRNIR-UHFFFAOYSA-N,-2.852,230.56146,-15.13375,426.96098,5.34797,-968.69971,-0.1423,-0.07295,-968.71701,-0.13839,-0.06822,1267.321180272,-3687.98551,-0.27133,-0.20872
10218,10367,c1ccc(F)c(c12)c(F)c3c(n2)c(F)cc(n3)F,ZIROMPHDJMPHQG-UHFFFAOYSA-N,-4.033,365.20022,-44.23338,646.56208,7.15019,-3065.7758,-0.20631,-0.1404,-3065.82531,-0.1891,-0.12303,3998.638197241,-1512.87429,-0.23006,-0.16946
10219,10368,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,ZITPTQUKAFCIIS-UHFFFAOYSA-N,-0.712,234.04537,-25.13393,433.8281,5.40433,-737.99143,-0.11181,-0.04306,-738.02069,-0.12144,-0.05182,1148.598279415,-1021.88707,-0.16571,-0.10342
10220,10369,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ccn3,ZJDGFBDMHHOZRH-UHFFFAOYSA-N,-4.315,237.14585,-13.7846,437.91561,5.43787,-1067.84493,-0.15019,-0.07586,-1067.86042,-0.14458,-0.0705,1400.954399308,-1136.10821,-0.24145,-0.16091
10221,10370,c1c(N)ccc(c12)c(N)c3c(n2)c(N)c(cn3)N,ZJDZNRYKUSSFQA-UHFFFAOYSA-N,-3.676,281.1575,-41.79006,507.08234,6.00551,-1137.31026,-0.15696,-0.1145,-1137.35069,-0.15586,-0.11623,1786.816138383,-946.73526,-0.17254,-0.10501
10222,10371,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,ZKCUVPFRUGGTEJ-UHFFFAOYSA-N,-0.794,231.50437,-43.10654,428.95389,5.36433,-947.85945,-0.11263,-0.0503,-947.90891,-0.12088,-0.05691,1401.7506509,-2441.16566,-0.25312,-0.18568
10223,10372,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,ZLURWCJHQSXLRZ-UHFFFAOYSA-N,-2.852,257.68657,-43.06649,464.51106,5.65614,-903.8725,-0.09632,-0.03375,-903.92044,-0.11002,-0.04425,1552.751680734,-1136.11565,-0.23696,-0.16459
10224,10373,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)c(O)c(n3)O,ZMMGEIZOSHGNJW-UHFFFAOYSA-N,-3.078,395.03265,-40.22412,696.83491,7.56277,-3689.1846,-0.21316,-0.14902,-3689.22907,-0.19294,-0.1297,5119.528641658,-1136.10719,-0.23719,-0.16256
10225,10374,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)c(cn3)C(=O)O,ZNABDTDTIANNOM-UHFFFAOYSA-N,-2.854,254.0254,-38.87639,465.05857,5.66063,-948.89989,-0.14949,-0.09339,-948.94121,-0.14951,-0.09729,1441.048697847,-736.84295,-0.15412,-0.0894
10226,10375,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)ccc(n3)O,ZOECVEUIBBDNKY-UHFFFAOYSA-N,-2.956,237.55603,-15.32217,438.39582,5.44181,-1067.83982,-0.1495,-0.0767,-1067.85752,-0.14299,-0.07027,1388.691043014,-3064.56447,-0.25129,-0.19229
10227,10376,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,ZOVSRAHLZDUHOZ-UHFFFAOYSA-N,-1.12,242.52251,-51.7577,445.15987,5.49732,-1098.16303,-0.10988,-0.05055,-1098.21987,-0.1192,-0.05261,1685.067458473,-946.73725,-0.18227,-0.11073
10228,10377,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)cc(n3)C(=O)O,ZPCJYXSJJSVJQW-UHFFFAOYSA-N,-2.849,232.00479,-43.43973,430.00344,5.37294,-947.85343,-0.1136,-0.05299,-947.90094,-0.12113,-0.05553,1402.969800329,-3687.99409,-0.279,-0.21158
10229,10378,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,ZQGXDSONOVOBLA-UHFFFAOYSA-N,-2.975,237.83368,-50.03743,439.23743,5.44872,-1023.0084,-0.1113,-0.05036,-1023.06515,-0.12247,-0.05291,1537.473191219,-946.73664,-0.18534,-0.10781
10230,10379,c1c(N)cc(N)c(c12)cc3c(n2)ccc(n3)N,ZRCCKRMVWUBAOG-UHFFFAOYSA-N,-3.333,279.78218,-30.9325,495.83524,5.91321,-1818.93905,-0.16521,-0.10317,-1818.9752,-0.1541,-0.09636,2225.462683491,-1324.48505,-0.23093,-0.16414
10231,10380,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cccn3,ZSYHMQQLWUBSGV-UHFFFAOYSA-N,-1.06,248.74486,-38.35933,453.54086,5.56611,-948.88378,-0.14836,-0.09712,-948.92585,-0.14775,-0.10227,1465.109278078,-736.84385,-0.16713,-0.09379
10232,10381,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)c(cn3)O,ZTBZFOPZUSQHAG-UHFFFAOYSA-N,-2.961,241.94562,-15.40865,443.27448,5.48185,-1166.98899,-0.15046,-0.07962,-1167.00701,-0.14246,-0.07069,1541.373560858,-769.23961,-0.21846,-0.12779
10233,10382,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,ZTUWROTZXVISOI-UHFFFAOYSA-N,-0.696,241.28237,-47.78358,443.97478,5.4876,-1098.16515,-0.11125,-0.05634,-1098.22051,-0.1209,-0.05792,1688.738810898,-1264.98066,-0.23196,-0.14858
10234,10383,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)c(cn3)O,ZVDFQARONPWLSG-UHFFFAOYSA-N,-2.858,248.488,-13.58858,453.9096,5.56913,-1266.13385,-0.15613,-0.08728,-1266.14948,-0.14596,-0.07741,1682.016120671,-792.16228,-0.14858,-0.07848
10235,10384,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(ccn3)C(=O)O,ZVDWNMSSAUCZTQ-UHFFFAOYSA-N,-3.194,280.60124,-29.46065,507.17819,6.0063,-1818.94108,-0.16781,-0.10667,-1818.97608,-0.15852,-0.10095,2270.33814805,-967.55157,-0.22478,-0.1351
10236,10385,c1c(N)ccc(c12)cc3c(n2)c(N)c(cn3)N,ZVFSULIWJKWTLL-UHFFFAOYSA-N,-3.396,417.96556,-40.09107,672.12046,7.35994,-4312.57196,-0.22957,-0.16496,-4312.61593,-0.21084,-0.14704,6555.104487836,-1324.48856,-0.23114,-0.1626
10237,10386,c1cccc(c12)cc3c(n2)cc(F)c(n3)F,ZVNUHYVNYUPCLF-UHFFFAOYSA-N,-3.725,398.90643,-48.70244,662.6397,7.28213,-3689.1834,-0.21521,-0.15271,-3689.23973,-0.19048,-0.13088,5052.64131154,-3064.59852,-0.28299,-0.19674
10238,10387,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)c(F)c(n3)F,ZWGMLVVYTUMSRZ-UHFFFAOYSA-N,-4.641,236.35984,-15.82539,435.66411,5.41939,-1067.84154,-0.14862,-0.08088,-1067.86013,-0.14206,-0.07445,1399.931640662,-847.44913,-0.16017,-0.09113
10239,10388,Nc1cccc(c12)c(N)c3c(n2)cc(N)c(n3)N,ZWJPCSJSZFNGPH-UHFFFAOYSA-N,-3.675,243.06307,-34.55771,448.24817,5.52267,-793.28545,-0.10827,-0.0442,-793.32678,-0.1197,-0.05472,1260.57588767,-1021.89322,-0.17948,-0.10171
10240,10389,c1c(F)ccc(c12)c(F)c3c(n2)c(F)cc(n3)F,ZWZRKYGKQMEQIG-UHFFFAOYSA-N,-4.224,232.53559,-47.49959,431.38229,5.38425,-947.86071,-0.10851,-0.04018,-947.91691,-0.12167,-0.05313,1401.414803085,-2441.17601,-0.26066,-0.18132
10241,10390,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)ccc(n3)C(=O)O,ZXLAUQWFCHKXRM-UHFFFAOYSA-N,-3.132,255.64126,-49.52825,462.77168,5.64186,-903.86603,-0.10448,-0.04197,-903.92023,-0.1165,-0.05241,1547.21682369,-967.54804,-0.22426,-0.13531
10242,10391,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,ZXNBTSXCJKNIRB-UHFFFAOYSA-N,-0.837,222.20101,-30.89385,415.51631,5.25405,-797.54988,-0.11882,-0.05692,-797.58437,-0.12523,-0.05638,1147.036785545,-572.10774,-0.12568,-0.05503
10243,10392,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ccn3,ZYAIAKSLIAKJCL-UHFFFAOYSA-N,-4.101,216.38813,-32.37068,406.27471,5.1782,-722.40488,-0.11817,-0.04934,-722.4426,-0.12647,-0.05608,1020.148731171,-1514.10691,-0.20006,-0.14673
10244,10393,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)c(O)c(n3)O,ZYJCSDXFBPEYBH-UHFFFAOYSA-N,-3.011,448.36017,-43.69132,757.77763,8.06291,-4935.97949,-0.23963,-0.17807,-4936.02781,-0.2194,-0.15833,7947.729407797,-869.56134,-0.14107,-0.0739
10245,10394,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cccn3,ZZERDHDSDUQJBW-UHFFFAOYSA-N,-1.166,337.70033,-45.66292,598.11795,6.75262,-2442.34903,-0.17821,-0.12327,-2442.39975,-0.16652,-0.11339,2967.439197133,-1818.96223,-0.16778,-0.10607
10246,10395,c1cc(F)cc(c12)c(F)c3c(n2)cc(F)c(n3)F,ZZSSXJLDYFHOOE-UHFFFAOYSA-N,-4.232,232.73865,-31.96714,431.06151,5.38162,-737.98767,-0.11346,-0.04672,-738.02373,-0.12254,-0.05403,1142.589172303,-737.99961,-0.10101,-0.04106
10247,10396,c1cccc(c12)C=C3C(N2)=CC=CN3,CMVCAGALKCHHCC-UHFFFAOYSA-N,-3.254,235.36493,-48.94228,433.49149,5.40156,-1023.01093,-0.09995,-0.04098,-1023.06511,-0.11381,-0.0501,1560.475029414,-872.72327,-0.10959,-0.04036
10248,10397,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,AAPZJEMQLNBDAS-UHFFFAOYSA-N,-1.889,294.62402,-45.18652,520.80882,6.11816,-1325.70537,-0.17584,-0.12227,-1325.74828,-0.17475,-0.12319,2252.905287958,-869.56123,-0.13864,-0.06886
10249,10398,c1cc(F)cc(c12)C=C3C(N2)=CC(F)=C(F)N3,AAVNVMUTRSZKKX-UHFFFAOYSA-N,-4.434,429.53246,-47.16316,726.41565,7.80553,-4312.58566,-0.22837,-0.16007,-4312.63893,-0.20569,-0.13865,6345.851277631,-872.7267,-0.10839,-0.04569
10250,10399,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,ABFRWKHDVWBBQS-UHFFFAOYSA-N,-1.588,221.66685,-40.07981,414.41051,5.24497,-797.55581,-0.11201,-0.04603,-797.60121,-0.12264,-0.05254,1143.050167969,-1167.0085,-0.15125,-0.08029
10251,10400,c1c(N)c(N)cc(c12)C=C3C(N2)=CC(N)=CN3,ACGLDZYJMBLAMG-UHFFFAOYSA-N,-3.278,291.59662,-51.92592,519.20388,6.10499,-1325.67574,-0.18221,-0.13645,-1325.73134,-0.17597,-0.13322,2312.086960999,-1514.11844,-0.18861,-0.1325
10252,10401,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,ADEYHIWQPPAYMI-UHFFFAOYSA-N,-2.65,358.97436,-38.9703,621.8127,6.94708,-3065.7856,-0.2047,-0.1369,-3065.83008,-0.18148,-0.11712,3964.502448013,-3065.80929,-0.19546,-0.13984
10253,10402,c1c(F)ccc(c12)C=C3C(N2)=C(F)C(F)=CN3,ADJHKFBBDJHDOU-UHFFFAOYSA-N,-4.123,216.6124,-32.36749,406.73529,5.18198,-722.40192,-0.11656,-0.04747,-722.43829,-0.12465,-0.05262,1018.629021245,-770.41809,-0.13474,-0.06179
10254,10403,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC=CN3,AEALOZUNZMHHEN-UHFFFAOYSA-N,-2.696,215.79206,-23.06751,406.07977,5.1766,-627.39241,-0.11836,-0.05272,-627.41999,-0.12498,-0.05845,901.453766028,-1023.03225,-0.10701,-0.03882
10255,10404,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,AEDDPPOQERZLOE-UHFFFAOYSA-N,-4.772,349.31779,-37.06604,600.54532,6.77254,-3065.76315,-0.19677,-0.14345,-3065.80662,-0.17845,-0.13031,4193.950630295,-4936.00977,-0.22615,-0.17163
10256,10405,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,AEOLXSFYFZBWDZ-UHFFFAOYSA-N,-1.921,231.11036,-43.00435,427.17127,5.3497,-947.85745,-0.10791,-0.04245,-947.90521,-0.11844,-0.05075,1415.639327457,-770.4176,-0.1349,-0.06131
10257,10406,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,AEONRROJZDVNAI-UHFFFAOYSA-N,-1.214,346.0936,-36.60431,576.66193,6.57653,-3065.74468,-0.18878,-0.13974,-3065.78793,-0.17455,-0.13524,4286.919033916,-968.70641,-0.14472,-0.07097
10258,10407,c1cc(F)cc(c12)C=C3C(N2)=C(F)C=CN3,AFOVMQWPGUDEBG-UHFFFAOYSA-N,-3.963,318.21039,-31.4349,564.55306,6.47716,-2442.36557,-0.18579,-0.11729,-2442.40108,-0.17334,-0.10809,3127.217925492,-968.71347,-0.14204,-0.07277
10259,10408,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,AFXLFCUKVALZAL-UHFFFAOYSA-N,-3.021,220.6315,-34.12327,412.07553,5.22581,-797.5516,-0.11626,-0.05323,-797.58976,-0.12408,-0.05941,1152.955850415,-3065.80888,-0.2052,-0.13957
10260,10409,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,AGIALPMQABXSNO-UHFFFAOYSA-N,-0.745,247.45828,-13.30255,451.91585,5.55277,-1266.13346,-0.15512,-0.08301,-1266.1488,-0.14559,-0.07354,1696.715801585,-738.0058,-0.11169,-0.04318
10261,10410,Fc1cccc(c12)C=C3C(N2)=C(F)C=CN3,AGIFVURMAZEMOK-UHFFFAOYSA-N,-3.848,236.872,-14.90746,437.47043,5.43422,-1067.84765,-0.14878,-0.07732,-1067.86479,-0.14262,-0.0698,1399.37943277,-1067.86157,-0.14972,-0.07576
10262,10411,Fc1cccc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,AHEQBNMMWKDGFF-UHFFFAOYSA-N,-4.724,301.20866,-47.31611,532.64428,6.21529,-1325.71646,-0.179,-0.12472,-1325.76244,-0.17986,-0.1253,2250.28353312,-1137.32947,-0.15672,-0.11432
10263,10412,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,AHQWWGLWQUOMTA-UHFFFAOYSA-N,-4.638,314.76379,-56.22524,561.41202,6.45138,-1514.07985,-0.18724,-0.1405,-1514.13608,-0.1821,-0.13704,2763.497020125,-947.87572,-0.11254,-0.05048
10264,10413,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,AICYYIRPPZSPLY-UHFFFAOYSA-N,-1.056,260.28972,-47.15853,470.91637,5.7087,-903.8781,-0.10233,-0.04666,-903.93327,-0.11643,-0.04496,1530.993383553,-903.89058,-0.09667,-0.03397
10265,10414,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C=CN3,AIDIVMORBDHILF-UHFFFAOYSA-N,-3.045,210.61192,-23.67855,397.13754,5.10322,-647.25223,-0.12197,-0.05119,-647.27975,-0.12931,-0.05723,912.973527995,-3689.22524,-0.21174,-0.14781
10266,10415,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,AISMBEYKIMRWPX-UHFFFAOYSA-N,-4.932,215.92408,-15.34055,403.21752,5.15311,-770.40077,-0.13333,-0.06156,-770.41876,-0.1347,-0.0634,1043.135143033,-948.91483,-0.14923,-0.09354
10267,10416,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,AJGLEURPCXYKCI-UHFFFAOYSA-N,-2.277,258.98524,-44.59999,466.78173,5.67477,-903.87985,-0.1035,-0.03726,-903.92877,-0.11489,-0.04489,1541.520274475,-1067.85633,-0.14902,-0.07654
10268,10417,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC(O)=CN3,AKFHXXVDNBYVQD-UHFFFAOYSA-N,-2.516,231.03177,-13.49516,428.67237,5.36201,-968.70746,-0.14352,-0.07181,-968.72283,-0.13994,-0.06996,1266.300231357,-1098.18107,-0.10941,-0.0504
10269,10418,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,AKMSGPCQWBYNCD-UHFFFAOYSA-N,-3.556,316.48577,-66.71125,579.75171,6.60189,-1514.06091,-0.18333,-0.12237,-1514.12958,-0.17688,-0.11965,2750.690661569,-947.87101,-0.11319,-0.0528
10270,10419,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ALIWDDITZVZIJA-UHFFFAOYSA-N,-0.758,225.53282,-36.41826,419.40926,5.28599,-872.70709,-0.11036,-0.04736,-872.74918,-0.1205,-0.0564,1290.152011935,-1023.02661,-0.11111,-0.05043
10271,10420,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,ALUOEOHDRXBRHZ-UHFFFAOYSA-N,-3.137,316.1131,-33.14252,543.5965,6.30517,-2442.35905,-0.1913,-0.12954,-2442.39572,-0.17987,-0.11802,3166.242737217,-1818.96,-0.16484,-0.10308
10272,10421,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,AMIIRLHFLZVOET-UHFFFAOYSA-N,-4.917,230.0943,-40.38904,425.23547,5.33381,-947.86176,-0.10348,-0.04467,-947.90942,-0.11684,-0.05369,1430.502051082,-948.89974,-0.14795,-0.09736
10273,10422,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,AMMZSJDMMNHXCD-UHFFFAOYSA-N,-2.754,258.37396,-45.87936,465.50619,5.6643,-903.87617,-0.10617,-0.04254,-903.92752,-0.1168,-0.04719,1537.350429985,-1167.00501,-0.14999,-0.07934
10274,10423,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,AMOKVXAKMOOGIF-UHFFFAOYSA-N,-2.969,258.94777,-42.44498,470.30858,5.70371,-903.87834,-0.10109,-0.03443,-903.92533,-0.11257,-0.04596,1540.952959802,-1098.1831,-0.11076,-0.05646
10275,10424,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,AOSFTSVKLSUPEF-UHFFFAOYSA-N,-3.071,242.67718,-39.69632,444.2899,5.49018,-793.28509,-0.10679,-0.03979,-793.33086,-0.11906,-0.04738,1264.567010124,-1266.15131,-0.15548,-0.08668
10276,10425,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,APGMZUDFOXFTLR-UHFFFAOYSA-N,-1.368,268.31395,-47.06208,481.76438,5.79773,-959.17105,-0.10147,-0.04433,-959.22536,-0.11315,-0.04126,1689.376097928,-1818.96127,-0.16738,-0.10635
10277,10426,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,APTFJJAMQBYSSX-UHFFFAOYSA-N,-3.195,220.8835,-32.11506,412.73978,5.23126,-797.55702,-0.11678,-0.05125,-797.59465,-0.12322,-0.05674,1146.677235343,-4312.61691,-0.22796,-0.16367
10278,10427,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,AQYXCSBMWWBYKX-UHFFFAOYSA-N,-4.8,224.4059,-34.38275,416.54211,5.26246,-872.71363,-0.10803,-0.04272,-872.75244,-0.11869,-0.05116,1289.506608481,-3689.22333,-0.2136,-0.15172
10279,10428,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,ARGASRXRKSATMG-UHFFFAOYSA-N,-2.798,221.13471,-31.91102,413.73208,5.2394,-797.54896,-0.12016,-0.05917,-797.58459,-0.12566,-0.0634,1149.256056691,-1067.85754,-0.14816,-0.08072
10280,10429,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,ARNDBHSXESJTPS-UHFFFAOYSA-N,-5.196,230.66872,-16.08101,427.79446,5.35481,-968.70207,-0.14288,-0.06969,-968.72087,-0.13872,-0.06308,1265.318140009,-793.3012,-0.10836,-0.04444
10281,10430,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,ASDAWYDFEFEXLI-UHFFFAOYSA-N,-1.369,230.04092,-15.02011,426.52113,5.34436,-968.7053,-0.14321,-0.06952,-968.72271,-0.13936,-0.06639,1270.541639284,-947.87739,-0.10855,-0.04054
10282,10431,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ASQAHYZINSCTDD-UHFFFAOYSA-N,-0.859,296.38266,-45.27722,519.53909,6.10774,-1325.71266,-0.1745,-0.1207,-1325.75722,-0.17438,-0.12124,2292.912117269,-903.88442,-0.10465,-0.04222
10283,10432,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ASUVBKMFZGDYJL-UHFFFAOYSA-N,-1.002,293.28938,-51.52903,513.13171,6.05515,-1325.69181,-0.17656,-0.1362,-1325.74368,-0.17305,-0.13226,2276.162597681,-797.56345,-0.11857,-0.05702
10284,10433,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,ATPRDCMONIAQSY-UHFFFAOYSA-N,-4.887,211.74624,-15.52268,398.49229,5.11433,-671.25184,-0.12961,-0.05709,-671.26974,-0.13293,-0.05798,912.790581515,-722.41697,-0.11826,-0.04944
10285,10434,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CC(N)=CN3,AUIBOFOPZNSCAZ-UHFFFAOYSA-N,-3.366,217.10397,-34.21899,408.38054,5.19548,-722.39859,-0.11874,-0.05612,-722.4368,-0.12483,-0.06019,1005.404481352,-4936.03034,-0.23773,-0.17641
10286,10435,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,AUVVGNMBYRUJAP-UHFFFAOYSA-N,-2.606,342.81242,-47.16109,600.03036,6.76831,-2442.35388,-0.18681,-0.12722,-2442.40614,-0.17152,-0.11354,2905.402717078,-2442.37605,-0.17751,-0.12277
10287,10436,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,AUWVXQQDXIKVEY-UHFFFAOYSA-N,-3.518,231.27055,-44.58901,428.72294,5.36243,-947.86011,-0.10864,-0.04177,-947.91262,-0.11933,-0.04939,1410.369689263,-738.00291,-0.11369,-0.04705
10288,10437,c1cccc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,AVDCCLLCHIYGKE-UHFFFAOYSA-N,-3.314,224.6284,-14.64586,419.48608,5.28663,-869.55903,-0.14154,-0.06964,-869.57553,-0.13953,-0.06806,1139.222650155,-1023.028,-0.09993,-0.04112
10289,10438,c1c(O)cc(O)c(c12)C=C3C(N2)=CC=CN3,AVELXGLRACWJTJ-UHFFFAOYSA-N,-2.928,276.73047,-41.83422,491.80216,5.88011,-1137.30638,-0.15888,-0.109,-1137.34949,-0.15703,-0.1134,1842.017857388,-1325.72857,-0.17523,-0.12193
10290,10439,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,AVQBQURYZFYUKO-UHFFFAOYSA-N,-0.74,250.62972,-43.07429,455.69411,5.58378,-848.58007,-0.10476,-0.03969,-848.62861,-0.11672,-0.04601,1394.610135556,-4312.63239,-0.22646,-0.15851
10291,10440,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,AVQCHILICOYHIJ-UHFFFAOYSA-N,-1.385,275.54316,-36.55428,495.05535,5.90681,-1137.3072,-0.163,-0.12642,-1137.34239,-0.15993,-0.12826,1823.12598634,-797.56968,-0.11195,-0.0458
10292,10441,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CC=CN3,AVUSEONTQOOYNQ-UHFFFAOYSA-N,-3.338,235.27814,-36.8001,437.39386,5.43359,-737.98927,-0.10557,-0.03837,-738.03153,-0.11744,-0.04876,1129.436334797,-1325.70045,-0.1815,-0.13575
10293,10442,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,AWOUBKBUVJYZSK-UHFFFAOYSA-N,-2.972,428.20117,-52.62564,768.54984,8.15132,-4312.57382,-0.22508,-0.16374,-4312.63325,-0.20546,-0.14498,6455.448419783,-3065.81894,-0.20356,-0.13601
10294,10443,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,AYOORKJLSGSRDX-UHFFFAOYSA-N,-1.703,243.05443,-30.63967,447.48214,5.51638,-793.28857,-0.10703,-0.03935,-793.32334,-0.11751,-0.04879,1269.922025939,-722.41484,-0.1166,-0.04743
10295,10444,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,AYOYJHSUOINPGW-UHFFFAOYSA-N,-0.804,333.09036,-44.08563,580.43095,6.60746,-2442.35565,-0.18516,-0.11276,-2442.40488,-0.17416,-0.10114,3014.082956374,-627.4037,-0.1185,-0.05299
10296,10445,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C=CN3,AZFQKCTZVYEKKS-UHFFFAOYSA-N,-3.132,259.41504,-49.57188,468.56754,5.68943,-903.88107,-0.10961,-0.04052,-903.93571,-0.12137,-0.04415,1535.401415058,-3065.79476,-0.19567,-0.14257
10297,10446,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,AZNBAQVNYMEYQH-UHFFFAOYSA-N,-1.65,233.35067,-30.66882,432.47995,5.39326,-737.99088,-0.10959,-0.03814,-738.02541,-0.11884,-0.04827,1154.952422278,-947.87422,-0.10767,-0.04215
10298,10447,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,BAHTVYWDSBOSSX-UHFFFAOYSA-N,-1.175,222.04574,-39.1341,415.35786,5.25275,-797.55579,-0.11189,-0.04082,-797.59829,-0.12289,-0.05292,1148.520656263,-3065.7764,-0.18786,-0.13889
10299,10448,c1cc(O)cc(c12)C=C3C(N2)=C(O)C=CN3,BARMJTLZFUKEQO-UHFFFAOYSA-N,-3.035,227.03696,-45.23584,422.57152,5.31195,-872.70553,-0.10964,-0.04312,-872.75622,-0.12055,-0.05069,1263.305072997,-2442.39212,-0.18502,-0.11681
10300,10449,c1cccc(c12)C=C3C(N2)=CC(N)=CN3,BCNWIWJHSJPIAS-UHFFFAOYSA-N,-2.867,315.36682,-56.2284,551.64754,6.37125,-1514.09464,-0.19449,-0.14023,-1514.15001,-0.1871,-0.13145,2701.258340707,-797.56583,-0.11637,-0.05349
10301,10450,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,BCXPOEYMYLANHG-UHFFFAOYSA-N,-1.086,232.80646,-44.85042,432.30979,5.39187,-947.85983,-0.11247,-0.04585,-947.91195,-0.12244,-0.0544,1389.466495325,-1266.15079,-0.15441,-0.08235
10302,10451,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,BDICOSHTXPJDMN-UHFFFAOYSA-N,-2.891,215.29646,-27.48924,404.02236,5.15972,-722.40299,-0.11998,-0.05441,-722.43476,-0.12623,-0.06037,1029.627617205,-1067.8642,-0.14843,-0.07694
10303,10452,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,BDUGXAQXNRUGEG-UHFFFAOYSA-N,-1.847,242.0405,-33.99039,445.71269,5.50186,-793.28722,-0.10814,-0.03922,-793.32642,-0.11832,-0.04751,1266.689068543,-1325.73984,-0.17843,-0.12417
10304,10453,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,BDYMZCJPLGNICH-UHFFFAOYSA-N,-0.706,229.89161,-45.29727,424.7664,5.32996,-947.85808,-0.10204,-0.04245,-947.90606,-0.11568,-0.05378,1428.765970364,-1514.10814,-0.18631,-0.13953
10305,10454,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,BFCHCRFETCIVSW-UHFFFAOYSA-N,-1.316,280.55322,-47.19779,507.70865,6.01065,-1137.30372,-0.16324,-0.11201,-1137.35145,-0.16151,-0.11112,1784.280521672,-903.89726,-0.10242,-0.0466
10306,10455,Oc1cccc(c12)C(O)=C3C(N2)=CC(O)=CN3,BGRIRKURJYYOOE-UHFFFAOYSA-N,-3.291,326.71184,-38.60191,576.99973,6.57931,-2442.35947,-0.18257,-0.12005,-2442.40305,-0.16699,-0.10841,2998.022495013,-647.26332,-0.12209,-0.05136
10307,10456,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,BGYBQKGIIWAQJD-UHFFFAOYSA-N,-5.195,368.95417,-50.67342,629.97016,7.01402,-3065.77545,-0.20203,-0.13925,-3065.83248,-0.18277,-0.12168,3949.50963316,-770.41272,-0.13321,-0.06152
10308,10457,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,BGYSPOVKOXBNIQ-UHFFFAOYSA-N,-4.669,321.76262,-57.17448,566.5719,6.49373,-1514.08747,-0.17621,-0.13638,-1514.14399,-0.17173,-0.13442,2677.695521762,-903.89845,-0.10338,-0.03748
10309,10458,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,BIUQNVXDDOFQGA-UHFFFAOYSA-N,-1.672,363.53987,-40.90941,634.49636,7.05117,-3065.77087,-0.20041,-0.13444,-3065.81692,-0.18496,-0.11947,4022.088937619,-968.72162,-0.14307,-0.07157
10310,10459,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,BJDCKYFQLURLSN-UHFFFAOYSA-N,-1.932,220.82294,-34.62688,412.14977,5.22642,-797.55386,-0.11365,-0.0466,-797.59305,-0.1219,-0.05479,1152.139788056,-1514.08805,-0.18244,-0.12187
10311,10460,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,BJJITUMJVVMCRK-UHFFFAOYSA-N,-3.456,297.31232,-53.23048,526.76454,6.16704,-1325.70036,-0.17517,-0.12429,-1325.75412,-0.17386,-0.12453,2226.506474504,-872.72231,-0.11015,-0.04721
10312,10461,c1ccc(O)c(c12)C=C3C(N2)=CC=CN3,BKGCMHYTRQEKJZ-UHFFFAOYSA-N,-3.428,227.21704,-38.7842,422.77264,5.3136,-872.70379,-0.11606,-0.05425,-872.74718,-0.12456,-0.05589,1272.176713426,-2442.38509,-0.19052,-0.1289
10313,10462,c1ccc(F)c(c12)C(F)=C3C(N2)=CC=CN3,BKISPMCQWPURFQ-UHFFFAOYSA-N,-3.881,221.03806,-37.14331,413.47097,5.23726,-797.55057,-0.11786,-0.05744,-797.59248,-0.12421,-0.06228,1139.076082091,-947.87783,-0.1035,-0.0447
10314,10463,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,BKOXSJSNSBCSQD-UHFFFAOYSA-N,-3.466,217.51286,-15.78947,407.00307,5.18418,-770.40681,-0.13484,-0.0618,-770.42508,-0.13611,-0.06127,1028.208369613,-903.89533,-0.10597,-0.04217
10315,10464,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,BLRBONKBYZXPQW-UHFFFAOYSA-N,-4.654,294.99354,-38.145,524.75505,6.15054,-1818.93706,-0.16377,-0.09605,-1818.97995,-0.15542,-0.0894,2121.815027662,-903.8979,-0.10091,-0.03466
10316,10465,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,BMTKVYDCBWUTFG-UHFFFAOYSA-N,-1.978,244.93906,-34.1896,445.62513,5.50114,-948.89145,-0.15992,-0.09078,-948.9289,-0.15973,-0.09593,1525.717409558,-793.30149,-0.10703,-0.0399
10317,10466,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,BOUXNECRLMUMRV-UHFFFAOYSA-N,-3.009,394.94565,-44.50173,650.36127,7.18137,-3689.15178,-0.20317,-0.15285,-3689.20252,-0.18526,-0.14145,5218.288650123,-959.19017,-0.10138,-0.04506
10318,10467,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,BPLCHTYSMIDINQ-UHFFFAOYSA-N,-1.274,225.92147,-15.44316,422.44205,5.31088,-869.55622,-0.13978,-0.06624,-869.5739,-0.13756,-0.06492,1127.000126001,-797.56956,-0.11673,-0.05132
10319,10468,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,BPMQBSFBTYKNOU-UHFFFAOYSA-N,-2.755,271.51006,-44.13842,484.60511,5.82104,-1137.28826,-0.17104,-0.11315,-1137.33585,-0.17003,-0.11205,1895.195299786,-872.72794,-0.108,-0.04302
10320,10469,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,BPSYFJPZGQEODV-UHFFFAOYSA-N,-3.538,248.66401,-37.16158,454.11375,5.57081,-848.57544,-0.1017,-0.03928,-848.6166,-0.11298,-0.05083,1411.758664345,-797.56235,-0.11991,-0.05906
10321,10470,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,BRIWAWXWXRKGJN-UHFFFAOYSA-N,-3.458,228.08638,-41.86286,425.71497,5.33774,-872.70663,-0.11638,-0.05342,-872.75468,-0.12379,-0.05965,1251.356913855,-968.71604,-0.14261,-0.06952
10322,10471,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)C(N)=CN3,BRIZPRVKONWFPR-UHFFFAOYSA-N,-3.063,222.18681,-33.99554,415.9057,5.25724,-797.5537,-0.11774,-0.05195,-797.5931,-0.12495,-0.05823,1135.846630339,-968.7208,-0.14272,-0.06907
10323,10472,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,BSTSRKNFGFIPKB-UHFFFAOYSA-N,-3.36,244.49791,-33.71964,451.57324,5.54996,-793.28775,-0.10695,-0.04079,-793.32648,-0.11818,-0.05209,1267.495805177,-1325.73431,-0.17408,-0.12033
10324,10473,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC=CN3,BTHSKFHJIBZCPB-UHFFFAOYSA-N,-3.02,242.43874,-37.37089,446.55335,5.50876,-793.28303,-0.10591,-0.0481,-793.32756,-0.11754,-0.04793,1268.300997094,-1325.71581,-0.17592,-0.13584
10325,10474,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC=CN3,BTIZLEAZAALQPY-UHFFFAOYSA-N,-2.65,229.15689,-13.21033,424.21695,5.32545,-968.70445,-0.14421,-0.07391,-968.71947,-0.14106,-0.07204,1283.787280486,-671.26144,-0.12963,-0.05699
10326,10475,c1cccc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,BTWPORLOPJWTBV-UHFFFAOYSA-N,-3.212,223.70792,-13.57985,416.95994,5.26589,-869.55936,-0.13971,-0.07017,-869.57487,-0.13785,-0.06946,1151.355472345,-722.41108,-0.11883,-0.05638
10327,10476,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C=CN3,BUCSTFSNTWWSER-UHFFFAOYSA-N,-4.258,427.63167,-47.00491,694.57271,7.5442,-4312.58074,-0.22344,-0.16277,-4312.63222,-0.2049,-0.14386,6463.758762651,-2442.38047,-0.18605,-0.1267
10328,10477,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,BUYJUZRONDLOPZ-UHFFFAOYSA-N,-4.539,245.12001,-39.52878,452.33533,5.55621,-793.2842,-0.10272,-0.04096,-793.3296,-0.11414,-0.05131,1237.507804119,-947.87656,-0.10839,-0.04162
10329,10478,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,BVPQREICEKOJAE-UHFFFAOYSA-N,-1.839,260.30068,-47.5628,470.68257,5.70678,-903.87688,-0.10179,-0.04608,-903.93286,-0.11579,-0.04235,1531.662829546,-869.57345,-0.14131,-0.06941
10330,10479,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,BWFRXYFMTDMTPS-UHFFFAOYSA-N,-1.749,386.30319,-37.06841,681.27146,7.43504,-3689.17606,-0.21387,-0.15066,-3689.21828,-0.19441,-0.13253,5214.482296512,-1137.32501,-0.15864,-0.10899
10331,10480,c1cccc(c12)C=C3C(N2)=C(F)C=CN3,BWNSDTQWNIXBDJ-UHFFFAOYSA-N,-3.514,352.52671,-40.76446,591.0892,6.69493,-3065.76221,-0.20559,-0.14518,-3065.80875,-0.18981,-0.12937,4197.27884375,-848.59853,-0.1048,-0.03957
10332,10481,c1c(O)ccc(c12)C=C3C(N2)=CC(O)=CN3,BWTKJRLTFMOFPT-UHFFFAOYSA-N,-2.785,211.35039,-16.47201,397.96673,5.11002,-671.25522,-0.13058,-0.05917,-671.27435,-0.13341,-0.06077,911.468573378,-1137.32798,-0.16247,-0.12606
10333,10482,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,BXOFOYBSJFEHGG-UHFFFAOYSA-N,-1.481,237.13717,-15.49219,437.24127,5.43234,-1067.84726,-0.14697,-0.07739,-1067.86512,-0.14032,-0.07025,1391.817039535,-738.00447,-0.10584,-0.03874
10334,10483,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,BYLFKYRZBOKHJM-UHFFFAOYSA-N,-2.773,380.20308,-37.41293,639.97258,7.09611,-3689.18334,-0.21923,-0.15783,-3689.22406,-0.20021,-0.13945,5379.112802061,-4312.61853,-0.22336,-0.16226
10335,10484,Fc1ccc(F)c(c12)C=C3C(N2)=CC=C(F)N3,BZCGLWVLSIXJIS-UHFFFAOYSA-N,-3.894,232.3045,-15.54435,431.43811,5.38471,-968.69207,-0.14471,-0.07279,-968.71,-0.13987,-0.06785,1252.562402336,-793.3054,-0.10689,-0.03934
10336,10485,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,BZLMDKYXMVQDLU-UHFFFAOYSA-N,-2.517,315.53351,-32.04384,557.39824,6.41844,-2442.34793,-0.17744,-0.12509,-2442.38506,-0.16349,-0.11741,3167.784096679,-2442.3818,-0.18458,-0.1125
10337,10486,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C(N)=CN3,CASMEVUHOLSLDY-UHFFFAOYSA-N,-3.515,311.73051,-57.04615,581.70469,6.61792,-1514.07811,-0.18057,-0.12797,-1514.13559,-0.18085,-0.12881,2817.420796301,-903.90071,-0.10952,-0.04055
10338,10487,O=C(O)c1cccc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,CBDYTHCBPPKLCM-UHFFFAOYSA-N,-1.882,248.9671,-41.49487,450.86346,5.54413,-848.58152,-0.11026,-0.0445,-848.62749,-0.12008,-0.04799,1410.940641325,-738.00566,-0.10956,-0.03856
10339,10488,c1cc(N)cc(c12)C=C3C(N2)=C(N)C=C(N3)N,CBMRICFLTCLUPW-UHFFFAOYSA-N,-3.036,229.05813,-15.5533,423.8983,5.32284,-968.69582,-0.14143,-0.07045,-968.71426,-0.13752,-0.06689,1283.278237605,-797.57054,-0.11195,-0.04109
10340,10489,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,CBPMMFMTITUNHL-UHFFFAOYSA-N,-0.812,231.94203,-43.95736,429.7876,5.37117,-947.85355,-0.11374,-0.05477,-947.90146,-0.1213,-0.05882,1403.694783047,-872.72,-0.10958,-0.04293
10341,10490,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C=CN3,CBVCPDVUDNDYLM-UHFFFAOYSA-N,-3.122,230.73744,-41.73575,427.08551,5.34899,-947.86193,-0.11082,-0.0441,-947.91125,-0.1225,-0.0515,1416.836544682,-1514.12202,-0.19378,-0.13973
10342,10491,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,CCNFKBXRCSACFH-UHFFFAOYSA-N,-1.343,290.0747,-45.98166,531.93816,6.2095,-1325.69126,-0.17832,-0.12747,-1325.73757,-0.17621,-0.12684,2352.2270505,-947.87627,-0.11248,-0.04636
10343,10492,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,CCNWMFJOQYSFKQ-UHFFFAOYSA-N,-3.54,394.77639,-46.38839,663.58685,7.28991,-3689.16597,-0.20993,-0.1546,-3689.21878,-0.18433,-0.13336,5041.665383903,-722.415,-0.12,-0.05443
10344,10493,c1cccc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,CCOKNOCIVUUISM-UHFFFAOYSA-N,-2.873,238.30856,-14.13963,441.09068,5.46393,-1067.84562,-0.14994,-0.07776,-1067.86172,-0.14333,-0.07122,1387.90645054,-793.30372,-0.10814,-0.03963
10345,10494,Oc1cccc(c12)C=C3C(N2)=C(O)C=C(N3)O,CCZFPDGFSJZKDW-UHFFFAOYSA-N,-3.171,217.69287,-15.50453,407.32162,5.18679,-770.40083,-0.135,-0.06712,-770.41861,-0.13529,-0.06682,1026.112712256,-947.87463,-0.10205,-0.04236
10346,10495,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,CDACGQVWRAOVQS-UHFFFAOYSA-N,-2.706,221.61773,-38.0701,414.31625,5.2442,-797.55431,-0.11821,-0.05391,-797.59754,-0.1263,-0.05997,1133.416543265,-1137.32304,-0.16282,-0.11158
10347,10496,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,CDFGKNPOGYHLIT-UHFFFAOYSA-N,-1.887,227.88299,-42.45495,425.41611,5.33529,-872.7097,-0.10999,-0.04023,-872.75851,-0.11932,-0.04814,1251.251436595,-2442.3859,-0.18204,-0.1199
10348,10497,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,CEABWHLDFJQHBK-UHFFFAOYSA-N,-2.606,223.03984,-14.5746,414.98321,5.24967,-869.55164,-0.13909,-0.06736,-869.56858,-0.13793,-0.0672,1155.852901709,-3065.80783,-0.20103,-0.13853
10349,10498,c1cc(O)cc(c12)C(O)=C3C(N2)=CC=CN3,CEEPOYMKKXYJAW-UHFFFAOYSA-N,-3.085,277.31289,-43.69705,499.1327,5.94027,-1137.31135,-0.16287,-0.11258,-1137.35523,-0.16255,-0.11545,1822.143061637,-1514.11388,-0.1756,-0.13583
10350,10499,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C=CN3,CFNRQNFWQCRLKG-UHFFFAOYSA-N,-3.329,244.34733,-38.95614,450.80245,5.54363,-793.28271,-0.10109,-0.04579,-793.32765,-0.11415,-0.04243,1255.033431087,-3065.80451,-0.19933,-0.13357
10351,10500,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,CFYNZWZNGDGEOD-UHFFFAOYSA-N,-2.956,249.60124,-12.06193,456.67955,5.59186,-1266.13708,-0.15633,-0.08387,-1266.1506,-0.14665,-0.07517,1677.083435914,-797.56703,-0.11354,-0.04643
10352,10501,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,CGFFYBWDBTVBRR-UHFFFAOYSA-N,-2.378,219.22796,-17.2995,411.43447,5.22055,-770.40205,-0.13408,-0.06442,-770.42226,-0.13298,-0.06264,1009.988292094,-1325.72343,-0.17486,-0.12432
10353,10502,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,CGRVPCDOEZIHGP-UHFFFAOYSA-N,-1.375,230.00897,-16.83978,426.61622,5.34514,-968.70318,-0.14243,-0.07474,-968.72281,-0.1383,-0.06969,1266.817255595,-872.71892,-0.11574,-0.05442
10354,10503,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,CHLUQNNGEIIJCU-UHFFFAOYSA-N,-1.071,248.84935,-40.21159,453.92153,5.56923,-848.58131,-0.10338,-0.03812,-848.62626,-0.11453,-0.0487,1404.247952938,-797.56406,-0.11782,-0.05754
10355,10504,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,CHUYJNFOCODENL-UHFFFAOYSA-N,-1.842,223.85559,-12.48904,416.81841,5.26473,-869.55649,-0.14009,-0.06874,-869.57044,-0.13887,-0.06852,1151.068119725,-770.41876,-0.1347,-0.06157
10356,10505,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,CIDSFSQMLGJODQ-UHFFFAOYSA-N,-1.21,299.66707,-46.97092,526.47239,6.16464,-1325.70806,-0.17044,-0.12722,-1325.7535,-0.17035,-0.13001,2257.453445961,-1818.95767,-0.16361,-0.09585
10357,10506,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C=CN3,CIJGCQYOQBRJTE-UHFFFAOYSA-N,-3.266,275.65506,-47.73022,496.11356,5.91549,-1137.29478,-0.17588,-0.12398,-1137.34535,-0.16984,-0.11662,1809.988325379,-948.90696,-0.15957,-0.09057
10358,10507,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,CIQSEUPLNPCGRG-UHFFFAOYSA-N,-1.753,296.11558,-57.53556,525.78239,6.15898,-1325.67888,-0.18632,-0.13664,-1325.73967,-0.17468,-0.12477,2212.185721687,-3689.18987,-0.20195,-0.15188
10359,10508,c1ccc(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,CJISPMMWOYPQCO-UHFFFAOYSA-N,-3.127,226.49972,-42.88116,420.73711,5.29689,-872.70829,-0.11118,-0.04224,-872.75735,-0.12362,-0.0523,1280.585459864,-869.56991,-0.13958,-0.06618
10360,10509,c1cc(O)cc(c12)C(O)=C3C(N2)=CC(O)=CN3,CKDBMMIIQBBXNS-UHFFFAOYSA-N,-3.165,268.81015,-35.3998,478.84904,5.7738,-1137.3112,-0.17297,-0.12342,-1137.34556,-0.17473,-0.12373,1879.179839678,-1137.3078,-0.17056,-0.11272
10361,10510,c1ccc(F)c(c12)C=C3C(N2)=C(F)C=CN3,CKTXDHKLIOSHEN-UHFFFAOYSA-N,-3.869,314.32274,-56.93459,569.57058,6.51834,-1514.08366,-0.19122,-0.13794,-1514.13998,-0.18573,-0.13264,2744.783214704,-848.59376,-0.10161,-0.03932
10362,10511,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,CLGVZILYWVXUQP-UHFFFAOYSA-N,-1.766,216.55617,-31.99753,406.98301,5.18402,-722.40058,-0.12055,-0.05519,-722.43572,-0.12745,-0.0603,1020.358696089,-872.72182,-0.11626,-0.05382
10363,10512,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,CLUBFKYKWJMAMT-UHFFFAOYSA-N,-2.983,224.01692,-15.07992,417.79764,5.27277,-869.55464,-0.14085,-0.06978,-869.57214,-0.13857,-0.06766,1147.367291698,-797.56772,-0.11761,-0.05231
10364,10513,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,CLUKQOOGCUHKJS-UHFFFAOYSA-N,-0.852,373.87659,-51.79966,642.40659,7.11609,-3065.76443,-0.19641,-0.13958,-3065.82261,-0.17495,-0.12039,3882.236803297,-793.30439,-0.10689,-0.04106
10365,10514,c1cc(F)cc(c12)C=C3C(N2)=C(F)C=C(F)N3,CLZMKMLZTWVJKH-UHFFFAOYSA-N,-4.163,297.96776,-54.70449,527.8989,6.17635,-1325.6881,-0.16831,-0.11807,-1325.74293,-0.16591,-0.11876,2233.137945841,-793.29951,-0.10593,-0.0482
10366,10515,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,CMTDEBVHYJXDBZ-UHFFFAOYSA-N,-1.915,240.93936,-33.60685,442.58774,5.47622,-793.28614,-0.11206,-0.0451,-793.32293,-0.12137,-0.05348,1279.7571132,-968.7201,-0.14378,-0.07351
10367,10516,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,CMZULISKXRIXDR-UHFFFAOYSA-N,-3.54,233.17541,-17.56661,433.65751,5.40293,-968.69573,-0.1445,-0.0766,-968.7161,-0.13815,-0.0696,1235.222338332,-869.57257,-0.13951,-0.06997
10368,10517,Oc1cc(O)cc(c12)C=C3C(N2)=CC(O)=C(N3)O,COBYJFLTNSOHHH-UHFFFAOYSA-N,-2.627,235.55179,-15.09341,434.62353,5.41085,-1067.85007,-0.14905,-0.08126,-1067.86739,-0.14269,-0.07506,1408.436064729,-4312.62663,-0.22169,-0.1612
10369,10518,c1ccc(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,CPFKBYZAKPMYPN-UHFFFAOYSA-N,-3.122,297.49723,-55.05893,540.1332,6.27675,-1325.68514,-0.18075,-0.12069,-1325.74234,-0.17653,-0.11568,2280.633773528,-793.30122,-0.10289,-0.04162
10370,10519,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,CPGNOTPQGHIEOB-UHFFFAOYSA-N,-3.149,238.14433,-13.77288,440.15141,5.45622,-1067.85101,-0.14826,-0.0728,-1067.86679,-0.142,-0.06756,1387.95275126,-903.89638,-0.10187,-0.04614
10371,10520,c1ccc(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,CPHVFSTWXJFQMG-UHFFFAOYSA-N,-3.096,235.39049,-31.53304,438.0437,5.43892,-737.98601,-0.11229,-0.0474,-738.02208,-0.12186,-0.05621,1134.859135166,-3689.21529,-0.21251,-0.14958
10372,10521,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,CPXALYOBCOFVIH-UHFFFAOYSA-N,-4.325,240.92881,-48.22013,442.16451,5.47274,-1098.16387,-0.10576,-0.04878,-1098.22021,-0.11836,-0.0568,1700.486855288,-3065.79381,-0.2047,-0.14444
10373,10522,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CC=CN3,CQGAAYDGNLPNQY-UHFFFAOYSA-N,-3.895,231.93393,-14.0299,431.38886,5.38431,-968.71,-0.14501,-0.07177,-968.72592,-0.14102,-0.06888,1257.668991949,-671.26526,-0.13066,-0.0593
10374,10523,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,CRCGONUZYCQOAM-UHFFFAOYSA-N,-0.85,244.50651,-33.3908,451.5842,5.55005,-793.28918,-0.10624,-0.03664,-793.32749,-0.11755,-0.04695,1266.809579246,-1067.86186,-0.14653,-0.07697
10375,10524,c1c(N)c(N)cc(c12)C=C3C(N2)=CC(N)=C(N3)N,CRDFFXSDAOIGFM-UHFFFAOYSA-N,-3.025,227.7832,-48.34375,424.34699,5.32652,-872.70864,-0.10942,-0.04065,-872.76202,-0.12115,-0.05282,1262.708227921,-3689.22185,-0.21783,-0.15658
10376,10525,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,CSQBAULJCVZQQI-UHFFFAOYSA-N,-3.478,222.98982,-12.65487,414.11344,5.24253,-869.55647,-0.13843,-0.06641,-869.57085,-0.13817,-0.06663,1163.271399142,-968.70682,-0.14444,-0.07282
10377,10526,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,CUGQUUCMUVXXLS-UHFFFAOYSA-N,-0.772,242.44463,-40.74174,444.6904,5.49347,-793.28637,-0.10753,-0.03823,-793.33373,-0.12003,-0.04884,1272.922740549,-2442.37454,-0.17668,-0.1246
10378,10527,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,CWASKYCHHUPZQS-UHFFFAOYSA-N,-0.954,234.18002,-31.71737,434.19383,5.40733,-737.98517,-0.10882,-0.04908,-738.02191,-0.11925,-0.04895,1144.047796904,-1514.10431,-0.17986,-0.12752
10379,10528,c1ccc(F)c(c12)C=C3C(N2)=CC=CN3,CWDVNBUSKIBGHM-UHFFFAOYSA-N,-3.569,230.09607,-11.58386,426.73673,5.34613,-968.70688,-0.14377,-0.07014,-968.71972,-0.14142,-0.06947,1282.370187735,-848.59912,-0.11012,-0.04414
10380,10529,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,CWNNJNMBDWZEKJ-UHFFFAOYSA-N,-4.75,394.10348,-40.84254,663.14891,7.28631,-3689.17743,-0.21438,-0.15191,-3689.22219,-0.19694,-0.13445,5229.901882926,-968.70956,-0.14117,-0.07046
10381,10530,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,CZAXPSHJSUDMHQ-UHFFFAOYSA-N,-0.799,239.62906,-35.48055,440.07541,5.4556,-793.27953,-0.10488,-0.04424,-793.3194,-0.11563,-0.0543,1274.70572494,-947.87032,-0.11337,-0.05462
10382,10531,c1cc(F)cc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,CZQWCVVBSTVZNM-UHFFFAOYSA-N,-4.596,242.34134,-41.07539,445.6577,5.50141,-793.28332,-0.10177,-0.03822,-793.33067,-0.11403,-0.04598,1260.099460362,-947.87883,-0.11071,-0.04421
10383,10532,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=CN3,DAVJANTXKQSPRG-UHFFFAOYSA-N,-1.406,231.22294,-42.70387,427.43292,5.35184,-947.86167,-0.10843,-0.04237,-947.90981,-0.11867,-0.0495,1418.336077594,-1325.71472,-0.17754,-0.12705
10384,10533,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,DBQAQBSPQDMMQH-UHFFFAOYSA-N,-1.842,256.89861,-38.22794,463.71349,5.64959,-903.87346,-0.10443,-0.03698,-903.91583,-0.11419,-0.04611,1563.294035429,-3689.20517,-0.20854,-0.15347
10385,10534,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C=CN3,DBQZDHSDDZOIKX-UHFFFAOYSA-N,-3.785,249.6752,-35.85738,455.43859,5.58168,-848.57567,-0.09795,-0.04318,-848.61727,-0.10916,-0.04814,1416.452310875,-1067.86132,-0.14946,-0.07764
10386,10535,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC=CN3,DBUNHXDCJOJLHQ-UHFFFAOYSA-N,-4.28,349.08932,-31.39551,615.25168,6.89323,-3065.76803,-0.20695,-0.13913,-3065.80381,-0.18994,-0.12344,4201.226681182,-770.41201,-0.13485,-0.06708
10387,10536,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,DCHGWIYDQKSFMM-UHFFFAOYSA-N,-2.968,224.02581,-12.69545,417.1673,5.2676,-869.55311,-0.13868,-0.06354,-869.56738,-0.13822,-0.06476,1153.350997386,-797.56739,-0.11841,-0.05452
10388,10537,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,DCIWPELYZGYELD-UHFFFAOYSA-N,-2.579,287.94576,-53.83126,526.37252,6.16382,-1325.66349,-0.1794,-0.11162,-1325.71991,-0.17223,-0.11387,2355.702404316,-872.72415,-0.10988,-0.04041
10389,10538,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,DCJUCVZBUKHHHB-UHFFFAOYSA-N,-1.911,236.08923,-34.95544,438.58308,5.44335,-737.98687,-0.10971,-0.04608,-738.02719,-0.11975,-0.05567,1119.595789051,-869.5657,-0.13875,-0.06711
10390,10539,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,DCPISRRMSNQNQF-UHFFFAOYSA-N,-0.811,243.60966,-42.93298,447.03484,5.51271,-793.28887,-0.10838,-0.03799,-793.33796,-0.12126,-0.04637,1261.16010421,-1137.32957,-0.16256,-0.11265
10391,10540,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,DDDXONKUMSHNFR-UHFFFAOYSA-N,-0.982,221.96591,-37.57776,414.97242,5.24958,-797.5526,-0.1152,-0.04683,-797.59435,-0.12345,-0.0533,1134.936133591,-793.29979,-0.10118,-0.04584
10392,10541,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,DDFFJGGNXNCKRO-UHFFFAOYSA-N,-4.964,317.06468,-56.32772,556.33417,6.40971,-1514.07065,-0.19524,-0.13926,-1514.12887,-0.18657,-0.13129,2708.87518371,-1266.15383,-0.15584,-0.08358
10393,10542,c1cccc(c12)C(F)=C3C(N2)=CC(F)=CN3,DEASBEKZAVYEKM-UHFFFAOYSA-N,-3.978,227.90458,-38.78091,425.28158,5.33419,-872.70349,-0.11631,-0.05509,-872.74702,-0.12333,-0.05502,1258.743206513,-770.41336,-0.13407,-0.06446
10394,10543,c1cc(O)c(O)c(c12)C=C3C(N2)=CC(O)=CN3,DFAJNLYEIQCIBU-UHFFFAOYSA-N,-3.146,256.77661,-45.567,465.06216,5.66066,-903.86927,-0.09676,-0.03488,-903.919,-0.10801,-0.0447,1543.681846068,-968.71805,-0.14207,-0.07455
10395,10544,c1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C=C(N3)O,DFPMKZJBOHMKAM-UHFFFAOYSA-N,-2.656,244.51701,-13.93145,449.83924,5.53573,-1166.98721,-0.15289,-0.07961,-1167.00318,-0.14411,-0.07065,1521.702952387,-848.5999,-0.10345,-0.03852
10396,10545,c1ccc(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,DFRAXPOOYRWMJK-UHFFFAOYSA-N,-4.133,341.92972,-68.30218,597.49141,6.74748,-1702.46212,-0.17996,-0.13985,-1702.53008,-0.17573,-0.13632,3194.754039646,-869.57012,-0.13978,-0.06848
10397,10546,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,DGQLGTQAFMDGMN-UHFFFAOYSA-N,-2.51,232.20235,-15.5672,431.45402,5.38484,-968.69469,-0.14498,-0.07554,-968.71238,-0.13964,-0.06918,1250.854781076,-1325.73094,-0.16974,-0.12695
10398,10547,c1c(N)ccc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,DHWFNDNRTCWJHX-UHFFFAOYSA-N,-3.042,303.81152,-51.11743,542.28061,6.29437,-1325.71409,-0.17432,-0.12224,-1325.7631,-0.17291,-0.12211,2208.663656076,-1137.31548,-0.17557,-0.12366
10399,10548,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,DHZVYOXSYKFYGZ-UHFFFAOYSA-N,-5.306,365.03676,-43.66448,640.27653,7.0986,-3065.77498,-0.20085,-0.13213,-3065.82339,-0.18382,-0.11722,3998.677153768,-1325.70501,-0.18572,-0.13608
10400,10549,c1c(F)c(F)cc(c12)C=C3C(N2)=CC=CN3,DIBJZPSDJFVBKJ-UHFFFAOYSA-N,-3.955,216.53474,-29.38157,406.90724,5.18339,-722.40661,-0.11859,-0.05099,-722.44049,-0.12488,-0.05608,1013.315795677,-872.7232,-0.11139,-0.04224
10401,10550,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,DIWQWOFVPNGXDP-UHFFFAOYSA-N,-4.447,237.25914,-13.70174,438.09128,5.43931,-1067.85725,-0.14985,-0.07637,-1067.8728,-0.14416,-0.07238,1395.586037602,-1137.33126,-0.17259,-0.12319
10402,10551,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,DJJYPOAJGCDPRR-UHFFFAOYSA-N,-3.566,249.25618,-35.36818,454.30765,5.5724,-848.57854,-0.10288,-0.03613,-848.6181,-0.11532,-0.0471,1423.914239355,-1514.10966,-0.19039,-0.13735
10403,10552,Fc1cccc(c12)C(F)=C3C(N2)=CC=C(F)N3,DJKIQDCVSGIIKV-UHFFFAOYSA-N,-4.012,427.74346,-47.60237,759.58035,8.07771,-4312.58103,-0.22294,-0.165,-4312.63345,-0.20243,-0.14596,6400.327694338,-722.41344,-0.12077,-0.05555
10404,10553,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,DJSUIRQPEYPGII-UHFFFAOYSA-N,-1.709,216.90002,-13.81464,404.98909,5.16765,-770.40233,-0.13326,-0.06125,-770.41816,-0.13498,-0.06164,1038.370587861,-869.56885,-0.14068,-0.06967
10405,10554,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,DKGANLIIAJRNFA-UHFFFAOYSA-N,-1.845,261.00254,-46.42562,471.95622,5.71724,-903.88158,-0.10119,-0.04434,-903.93384,-0.11514,-0.04201,1539.573969814,-3065.79746,-0.19527,-0.1386
10406,10555,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,DKKJRWYHDVJIDS-UHFFFAOYSA-N,-1.776,294.75094,-48.00215,517.74193,6.09299,-1325.69575,-0.18123,-0.12604,-1325.74373,-0.18032,-0.1243,2321.950158889,-1325.71246,-0.16758,-0.11766
10407,10556,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C=CN3,DKOWDKWVHFWIEP-UHFFFAOYSA-N,-2.72,300.01695,-40.34388,538.59349,6.26411,-1818.93415,-0.16957,-0.10808,-1818.98019,-0.15693,-0.09588,2039.819277556,-793.30274,-0.11206,-0.04543
10408,10557,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,DKSMBUCDMBZZAZ-UHFFFAOYSA-N,-1.728,232.77021,-44.7983,432.38992,5.39252,-947.85908,-0.11391,-0.05046,-947.91142,-0.12352,-0.05896,1389.378191607,-968.70994,-0.14422,-0.07667
10409,10558,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,DLTKPISWGDGRMY-UHFFFAOYSA-N,-1.93,241.00352,-33.25824,439.57182,5.45146,-793.28575,-0.10983,-0.04088,-793.32267,-0.11975,-0.04752,1286.819436331,-1067.86556,-0.1486,-0.08088
10410,10559,Oc1cccc(c12)C=C3C(N2)=CC(O)=CN3,DLTYJKOCPIQUSE-UHFFFAOYSA-N,-3.062,218.79182,-14.46326,410.92281,5.21635,-770.40558,-0.13633,-0.06457,-770.42186,-0.13645,-0.06465,1018.061252722,-1325.7093,-0.18006,-0.11997
10411,10560,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CC=CN3,DLYYYLRUEFLVOR-UHFFFAOYSA-N,-3.982,224.55257,-14.42758,418.10776,5.27531,-869.54422,-0.13993,-0.07089,-869.56073,-0.13811,-0.06879,1145.151587398,-1067.86643,-0.14796,-0.07258
10412,10561,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,DMBSRAKZLXGFBG-UHFFFAOYSA-N,-1.079,250.83443,-41.1328,455.9506,5.58588,-848.58803,-0.1063,-0.0336,-848.63411,-0.11782,-0.03882,1408.979970938,-738.00155,-0.11227,-0.04776
10413,10562,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,DMCKDYKLWSIFSA-UHFFFAOYSA-N,-1.823,237.19546,-45.31035,438.64042,5.44382,-1023.01408,-0.11097,-0.04814,-1023.06607,-0.11906,-0.05463,1533.001355432,-1098.18221,-0.10536,-0.04847
10414,10563,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC=CN3,DMKCOYXVVGETMH-UHFFFAOYSA-N,-3.37,216.09008,-26.47958,405.6248,5.17287,-722.40647,-0.11941,-0.04905,-722.43686,-0.12727,-0.05596,1027.08111467,-968.72489,-0.1446,-0.07144
10415,10564,c1c(F)c(F)cc(c12)C=C3C(N2)=CC(F)=C(F)N3,DMMYOBXMTZJRMK-UHFFFAOYSA-N,-4.678,378.65626,-54.3062,643.70712,7.12676,-3065.76366,-0.20362,-0.14033,-3065.8247,-0.18891,-0.12478,3957.045270887,-793.30582,-0.10607,-0.03691
10416,10565,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,DMRQECGPAGAREX-UHFFFAOYSA-N,-4.564,211.32678,-24.57309,398.95878,5.11816,-647.25201,-0.12161,-0.05283,-647.28024,-0.12752,-0.05754,901.149015395,-872.72348,-0.10947,-0.04109
10417,10566,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,DNEICPAYYHAOPV-UHFFFAOYSA-N,-1.762,218.27127,-15.29558,409.41108,5.20394,-770.40121,-0.13448,-0.06331,-770.41884,-0.13443,-0.06201,1023.65382592,-869.56939,-0.1382,-0.06625
10418,10567,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C=C(F)N3,DOBJZSZSOVMIMO-UHFFFAOYSA-N,-4.664,241.16151,-48.5466,442.61533,5.47644,-1098.16497,-0.10763,-0.04985,-1098.22117,-0.11791,-0.04814,1701.249296821,-793.30354,-0.10775,-0.0386
10419,10568,Nc1cccc(c12)C=C3C(N2)=CC(N)=C(N3)N,DOVFJUZHKBBBSD-UHFFFAOYSA-N,-3.036,246.04799,-50.56603,449.3668,5.53185,-1173.31723,-0.10747,-0.05042,-1173.37425,-0.11754,-0.0518,1845.928408173,-738.00033,-0.10893,-0.04921
10420,10569,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,DOWGAZSIGSAQQJ-UHFFFAOYSA-N,-2.875,250.41258,-42.35845,458.44113,5.60632,-848.57843,-0.09814,-0.03693,-848.62675,-0.11121,-0.04868,1395.401814988,-968.72111,-0.14334,-0.06995
10421,10570,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)C=C(F)N3,DPCUSGVMTVAEAP-UHFFFAOYSA-N,-4.508,413.87811,-46.49563,696.88098,7.56315,-4312.56661,-0.21803,-0.16273,-4312.61943,-0.19761,-0.14712,6520.442819492,-3689.21682,-0.21289,-0.15037
10422,10571,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,DPRNVWIOCMXJQD-UHFFFAOYSA-N,-3.156,224.76948,-39.14513,417.78569,5.27267,-872.70892,-0.10969,-0.05031,-872.75164,-0.11988,-0.05775,1279.249601369,-793.29637,-0.10496,-0.0443
10423,10572,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)C=C(N3)O,DPWHSFGJEZHLSQ-UHFFFAOYSA-N,-2.631,341.61201,-42.12799,585.53804,6.64938,-3065.75242,-0.20165,-0.13893,-3065.80066,-0.18418,-0.12506,4310.330273585,-793.29993,-0.10185,-0.03815
10424,10573,Fc1cccc(c12)C(F)=C3C(N2)=C(F)C=CN3,DQWORMVQLCNJSM-UHFFFAOYSA-N,-4.189,234.61955,-13.31185,432.07038,5.3899,-1067.83961,-0.14607,-0.07453,-1067.85517,-0.14056,-0.07049,1426.554700939,-947.87777,-0.10825,-0.04217
10425,10574,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,DSIXZDLISYKLAR-UHFFFAOYSA-N,-3.139,272.01899,-42.62899,486.9917,5.84063,-1137.29698,-0.16124,-0.11498,-1137.33999,-0.15969,-0.11788,1842.202245688,-903.89244,-0.10405,-0.03679
10426,10575,c1cccc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,DSJBAHNSTNJLDK-UHFFFAOYSA-N,-2.826,395.12378,-45.91032,721.52188,7.76537,-3689.16758,-0.21156,-0.1572,-3689.21951,-0.18925,-0.13799,5145.557867629,-848.5933,-0.09787,-0.04333
10427,10576,Fc1cccc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,DSLAXKOWLLHEHZ-UHFFFAOYSA-N,-4.617,224.27826,-24.51597,419.19562,5.28424,-682.69446,-0.11638,-0.04698,-682.72194,-0.12383,-0.05477,1030.157500989,-3065.80014,-0.20578,-0.13798
10428,10577,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,DSUGZTDCLTZLNR-UHFFFAOYSA-N,-0.771,230.44151,-12.85599,427.12379,5.34931,-968.70335,-0.14395,-0.07077,-968.71778,-0.14007,-0.06766,1270.425292006,-869.56571,-0.13834,-0.06356
10429,10578,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,DTEFOXXYBYXAEU-UHFFFAOYSA-N,-3.136,428.5881,-48.68552,726.10957,7.80302,-4312.5758,-0.22209,-0.1575,-4312.63145,-0.19984,-0.13684,6347.330520342,-1325.68834,-0.1787,-0.11113
10430,10579,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,DTEPRFLZLZGTEF-UHFFFAOYSA-N,-3.082,260.77057,-47.86369,471.27161,5.71162,-903.8779,-0.10216,-0.04611,-903.93243,-0.11575,-0.03936,1524.080974946,-738.00166,-0.10984,-0.04661
10431,10580,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C=CN3,DTIUDMXWTSXHFX-UHFFFAOYSA-N,-2.589,237.37893,-13.78871,437.7057,5.43615,-1067.84302,-0.14753,-0.07386,-1067.85862,-0.14177,-0.06828,1396.715075842,-793.30581,-0.10868,-0.03826
10432,10581,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,DTMDBQNMGGPSCA-UHFFFAOYSA-N,-3.785,369.86904,-44.2316,639.8273,7.09492,-3065.76599,-0.19198,-0.13798,-3065.81474,-0.17529,-0.12363,3963.812765054,-797.56572,-0.11517,-0.04673
10433,10582,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,DUEOFLBCCAVVST-UHFFFAOYSA-N,-3.423,231.94865,-25.5782,431.7034,5.38689,-760.50678,-0.142,-0.09223,-760.53362,-0.14456,-0.09712,1090.195852054,-1514.09737,-0.19433,-0.13848
10434,10583,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,DWSRSGRRVSIRRV-UHFFFAOYSA-N,-1.087,234.40955,-31.28538,436.13842,5.42329,-737.99064,-0.10974,-0.04406,-738.02655,-0.11967,-0.05391,1139.764645907,-872.71847,-0.11596,-0.05512
10435,10584,c1cccc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,DXGWATGBTOWCTG-UHFFFAOYSA-N,-4.195,394.73963,-44.65255,696.00981,7.556,-3689.18144,-0.21849,-0.15382,-3689.23067,-0.19831,-0.13575,5204.292936249,-903.88901,-0.09682,-0.0353
10436,10585,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,DXKMEYVTOSOIIJ-UHFFFAOYSA-N,-1.895,250.34883,-42.43273,456.77438,5.59264,-848.58002,-0.10121,-0.03684,-848.629,-0.11248,-0.04385,1389.2323272,-1167.00315,-0.1525,-0.07952
10437,10586,c1cc(N)cc(c12)C=C3C(N2)=CC(N)=C(N3)N,DXXUDNKLYYKLTQ-UHFFFAOYSA-N,-3.141,332.27348,-67.70747,613.27221,6.87699,-1702.45495,-0.18636,-0.13283,-1702.52336,-0.1838,-0.13118,3357.917658512,-1702.49031,-0.17931,-0.13918
10438,10587,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)C=C(N3)N,DYGBNWBEBUPRFZ-UHFFFAOYSA-N,-3.071,251.13103,-41.2233,459.0268,5.61113,-848.58076,-0.10899,-0.04571,-848.62734,-0.11867,-0.05302,1393.53864257,-968.71005,-0.14468,-0.07539
10439,10588,c1cc(O)cc(c12)C=C3C(N2)=C(O)C(O)=CN3,DYLSEXNTXXTPSK-UHFFFAOYSA-N,-3.128,292.08527,-43.06017,512.34058,6.04866,-1325.69318,-0.18707,-0.13618,-1325.73639,-0.18119,-0.12804,2306.768230627,-1325.73634,-0.17384,-0.12191
10440,10589,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,DZOQRHRBKKPAPZ-UHFFFAOYSA-N,-1.845,331.98083,-65.99302,629.96067,7.01394,-1702.46426,-0.19369,-0.13514,-1702.53013,-0.19113,-0.13487,3289.295907368,-3065.80728,-0.19996,-0.13159
10441,10590,c1c(O)ccc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,DZRORLAOAIPWPT-UHFFFAOYSA-N,-3.036,233.35747,-34.98474,429.86585,5.37181,-737.99045,-0.11017,-0.04148,-738.03086,-0.12162,-0.04779,1145.257829036,-722.4173,-0.11871,-0.05122
10442,10591,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,DZUHFWQCKFEWLB-UHFFFAOYSA-N,-3.455,350.70322,-36.07884,602.76558,6.79076,-3065.76478,-0.20474,-0.14135,-3065.80609,-0.1869,-0.12488,4157.484788181,-1067.87303,-0.14933,-0.07601
10443,10592,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,DZWFHBJAFSOWSC-UHFFFAOYSA-N,-4.846,257.53675,-41.25514,472.37573,5.72068,-948.90002,-0.15272,-0.09274,-948.94365,-0.15064,-0.09536,1392.975495897,-848.59527,-0.10296,-0.03635
10444,10593,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,FAXXBXRPLLRFMH-UHFFFAOYSA-N,-1.933,209.57495,-18.42924,394.63352,5.08267,-647.24943,-0.12168,-0.05403,-647.27121,-0.12725,-0.05906,922.886214614,-4312.627,-0.22137,-0.16358
10445,10594,Fc1c(F)ccc(c12)C=C3C(N2)=CC(F)=C(F)N3,FBIAXRADDICXMX-UHFFFAOYSA-N,-4.478,294.08295,-49.95459,514.56994,6.06696,-1325.68855,-0.16687,-0.1243,-1325.73934,-0.16451,-0.1269,2291.683094016,-770.41377,-0.13305,-0.06105
10446,10595,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,FBWOZKFBJLBEMX-UHFFFAOYSA-N,-1.731,222.85576,-35.32708,417.71707,5.27211,-797.55241,-0.11921,-0.05582,-797.5932,-0.12462,-0.06045,1122.105779515,-903.90067,-0.10121,-0.04456
10447,10596,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,FCECEHPYEUTCFZ-UHFFFAOYSA-N,-0.983,242.88103,-14.47865,446.73486,5.51025,-1166.98878,-0.15278,-0.08066,-1167.00561,-0.14422,-0.07042,1537.010331519,-1325.71923,-0.18054,-0.12541
10448,10597,c1c(O)c(O)cc(c12)C=C3C(N2)=CC=CN3,FCPMBVXJSZBGLR-UHFFFAOYSA-N,-3.061,366.75953,-48.33692,616.06773,6.89993,-3065.76485,-0.20179,-0.14072,-3065.82081,-0.18263,-0.12326,3986.992842865,-1818.95486,-0.16919,-0.10785
10449,10598,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,FCPWOTMIKPKQOZ-UHFFFAOYSA-N,-4.622,267.5421,-46.5815,481.34576,5.79429,-959.17,-0.09479,-0.04057,-959.22285,-0.10662,-0.04276,1678.387375249,-947.87575,-0.11381,-0.05089
10450,10599,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,FFNZXATXPAFMBV-UHFFFAOYSA-N,-3.727,237.75159,-47.86444,439.3044,5.44927,-1023.01137,-0.11165,-0.05201,-1023.06535,-0.1207,-0.0534,1525.235327942,-793.30219,-0.10985,-0.04098
10451,10600,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,FFUSTKBXOCAGEL-UHFFFAOYSA-N,-0.83,235.82302,-42.82783,434.95113,5.41354,-1023.0128,-0.11209,-0.05483,-1023.06271,-0.12153,-0.05324,1555.983967875,-770.41762,-0.13626,-0.06449
10452,10601,c1cccc(c12)C(F)=C3C(N2)=C(F)C=CN3,FGBVCHHPBARKJF-UHFFFAOYSA-N,-4.07,332.01223,-39.34959,581.05532,6.61259,-2442.35322,-0.18435,-0.12985,-2442.39778,-0.16584,-0.11494,2923.478480387,-869.55778,-0.1396,-0.07081
10453,10602,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,FGJUBBGGPBJPHN-UHFFFAOYSA-N,-3.342,336.06127,-48.4405,586.70596,6.65896,-2442.34855,-0.18874,-0.12128,-2442.4049,-0.17463,-0.10587,2963.407497184,-848.60571,-0.10633,-0.03414
10454,10603,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,FHDIWYQRHSSNJP-UHFFFAOYSA-N,-1.743,243.86331,-24.67031,444.46758,5.49164,-1195.52401,-0.1536,-0.08254,-1195.55329,-0.15215,-0.07898,1467.762642177,-1023.03117,-0.11065,-0.04828
10455,10604,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,FHIHBWJJPCHZNM-UHFFFAOYSA-N,-1.832,230.25579,-14.489,427.12735,5.34934,-968.69455,-0.14372,-0.07187,-968.71153,-0.13932,-0.06676,1276.573351952,-722.41966,-0.11955,-0.04922
10456,10605,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,FHMVYIFYVHYTFC-UHFFFAOYSA-N,-2.601,244.31653,-41.62757,449.90099,5.53623,-793.28439,-0.10332,-0.04151,-793.33264,-0.11517,-0.05155,1246.208031006,-3065.79643,-0.20255,-0.13948
10457,10606,Nc1cccc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,FHVGOASGLNEHCY-UHFFFAOYSA-N,-3.171,277.51749,-44.42597,500.84934,5.95436,-1137.30941,-0.16843,-0.10627,-1137.35465,-0.16707,-0.10684,1807.600943484,-647.26266,-0.12169,-0.05294
10458,10607,Fc1cccc(c12)C=C3C(N2)=CC=C(F)N3,FIMATMAHKCYTNL-UHFFFAOYSA-N,-3.861,241.93314,-12.15721,444.6112,5.49282,-1167.0024,-0.15172,-0.07745,-1167.01609,-0.14515,-0.07295,1550.952837877,-770.41347,-0.13451,-0.06338
10459,10608,c1cccc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,FIRLOSUTZFAHQZ-UHFFFAOYSA-N,-4.237,355.27358,-75.07505,648.0728,7.16259,-1890.83162,-0.20978,-0.15517,-1890.90708,-0.19923,-0.14603,3796.045184142,-1098.18409,-0.10711,-0.04997
10460,10609,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,FIWXAABVJHEMPI-UHFFFAOYSA-N,-3.413,318.5422,-31.08457,568.46954,6.5093,-2442.36355,-0.19222,-0.12684,-2442.39791,-0.18112,-0.11553,3128.48602243,-1173.33651,-0.10692,-0.05052
10461,10610,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,FIZKQDWIEXOWIA-UHFFFAOYSA-N,-3.047,231.48645,-38.1342,428.62168,5.3616,-947.86588,-0.11664,-0.04955,-947.91223,-0.12377,-0.05477,1399.040647891,-848.59688,-0.09832,-0.03746
10462,10611,Oc1c(O)ccc(c12)C=C3C(N2)=CC=CN3,FJDQDFNFVQGPAM-UHFFFAOYSA-N,-3.057,236.86767,-47.41354,436.60906,5.42715,-1023.00813,-0.11091,-0.04976,-1023.05933,-0.12059,-0.05232,1549.690453737,-4312.61042,-0.21667,-0.16147
10463,10612,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,FJXGHTCTPTYIMD-UHFFFAOYSA-N,-1.064,235.07392,-50.22107,432.60561,5.39429,-1023.01186,-0.10135,-0.03913,-1023.06556,-0.1154,-0.05141,1561.521552708,-872.72331,-0.10989,-0.05059
10464,10613,c1c(O)ccc(c12)C=C3C(N2)=CC=CN3,FKBWYARGGXJHCM-UHFFFAOYSA-N,-3.244,217.23831,-32.58736,408.73631,5.1984,-722.40357,-0.11955,-0.05164,-722.43999,-0.12606,-0.0588,1006.724316321,-3065.78364,-0.20058,-0.13834
10465,10614,Fc1c(F)ccc(c12)C=C3C(N2)=CC=CN3,FKEJPLZTJSDAFS-UHFFFAOYSA-N,-3.814,235.2433,-34.82255,436.47517,5.42605,-737.98791,-0.10915,-0.0457,-738.0289,-0.12026,-0.05582,1128.747154079,-1067.85566,-0.14567,-0.07413
10466,10615,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,FKEWMXIJXBIRBC-UHFFFAOYSA-N,-2.856,479.33186,-48.47708,730.01959,7.83511,-5559.351,-0.24199,-0.187,-5559.40633,-0.22387,-0.17103,9478.681015124,-1137.3157,-0.16093,-0.11487
10467,10616,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,FKHQDXFSWYYJMN-UHFFFAOYSA-N,-2.798,230.40119,-14.68768,426.65467,5.34546,-968.70136,-0.14353,-0.07544,-968.71794,-0.13921,-0.0705,1267.901469289,-3689.20644,-0.21005,-0.15582
10468,10617,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,FLEXYISOTFYYPV-UHFFFAOYSA-N,-3.377,337.9314,-45.69927,588.77204,6.67592,-2442.35343,-0.1846,-0.12516,-2442.40388,-0.1727,-0.1137,2992.909041007,-682.70777,-0.11642,-0.04735
10469,10618,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,FLMIIUZYMLJVMV-UHFFFAOYSA-N,-0.798,242.65408,-14.19113,445.04677,5.4964,-1166.99142,-0.15135,-0.07622,-1167.00766,-0.14404,-0.06902,1539.077976366,-968.71898,-0.14357,-0.07039
10470,10619,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,FLZHDIOIALIGQI-UHFFFAOYSA-N,-2.717,230.87048,-39.2513,426.26597,5.34227,-947.86299,-0.11391,-0.04616,-947.91035,-0.12235,-0.05008,1415.384580444,-4312.62207,-0.2203,-0.15594
10471,10620,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,FMGUDPXTFPDWAO-UHFFFAOYSA-N,-0.891,221.18404,-32.53895,413.41075,5.23677,-797.55995,-0.11635,-0.04724,-797.59858,-0.12461,-0.05439,1144.05321193,-903.89805,-0.10223,-0.04625
10472,10621,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC=CN3,FMLIECQMRUGCTE-UHFFFAOYSA-N,-4.363,258.71283,-45.91674,467.02326,5.67675,-903.87592,-0.10361,-0.03983,-903.93011,-0.11458,-0.03966,1550.698759359,-1067.85829,-0.1471,-0.07363
10473,10622,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,FMOCVZGHKYCELE-UHFFFAOYSA-N,-2.462,232.57374,-15.72974,432.67181,5.39484,-968.70099,-0.14647,-0.07889,-968.71887,-0.14069,-0.07249,1245.992321855,-3065.80013,-0.19083,-0.13696
10474,10623,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,FMUXMTLSTYRCJZ-UHFFFAOYSA-N,-0.809,231.85731,-45.97693,429.50214,5.36882,-947.85924,-0.10817,-0.04101,-947.91072,-0.11898,-0.04867,1394.357249905,-760.51943,-0.14198,-0.09245
10475,10624,c1cccc(c12)C(N)=C3C(N2)=CC=C(N3)N,FNENNTNKAORXIT-UHFFFAOYSA-N,-3.031,290.67551,-38.15018,517.23061,6.08879,-1818.9423,-0.17221,-0.10035,-1818.98659,-0.16185,-0.09095,2155.695500051,-738.00656,-0.10982,-0.04431
10476,10625,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CC=C(F)N3,FORFYPRNVAQPJC-UHFFFAOYSA-N,-4.362,232.75953,-43.27535,432.28052,5.39163,-947.86153,-0.1127,-0.04777,-947.91231,-0.12077,-0.05443,1380.284555078,-3689.22013,-0.21723,-0.15276
10477,10626,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,FPDQVQCUSNIECF-UHFFFAOYSA-N,-0.772,232.93081,-47.1358,432.19348,5.39091,-947.85646,-0.1136,-0.05232,-947.90967,-0.12276,-0.0538,1390.761124704,-848.59844,-0.10135,-0.037
10478,10627,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,FPOLNMHZADJANP-UHFFFAOYSA-N,-3.348,224.58188,-16.33493,418.95346,5.28225,-869.55653,-0.14163,-0.07292,-869.57513,-0.13909,-0.06907,1137.669162767,-1702.48208,-0.18573,-0.13233
10479,10628,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,FPSADAURQWBVKJ-UHFFFAOYSA-N,-4.798,225.26379,-29.32671,421.21534,5.30082,-682.69259,-0.11204,-0.04172,-682.72626,-0.12117,-0.05047,1022.285907409,-848.59908,-0.10893,-0.04575
10480,10629,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,FPXLBGPFLDHPKX-UHFFFAOYSA-N,-1.018,335.00329,-48.49087,578.95216,6.59533,-2442.34817,-0.18789,-0.12149,-2442.40576,-0.1742,-0.10695,3001.074768663,-1325.71719,-0.18636,-0.13558
10481,10630,c1cccc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,FQSOPPKEXNLOGS-UHFFFAOYSA-N,-3.476,298.68,-52.85861,531.19583,6.2034,-1325.68749,-0.18073,-0.14131,-1325.74112,-0.16827,-0.13439,2175.787154316,-1702.49231,-0.19276,-0.13444
10482,10631,c1cc(N)cc(c12)C(N)=C3C(N2)=CC=C(N3)N,FRCVOJYSAJSFTE-UHFFFAOYSA-N,-3.007,227.45725,-38.021,423.79497,5.32199,-872.70359,-0.11601,-0.0547,-872.74583,-0.12458,-0.05565,1276.61046939,-738.00512,-0.11056,-0.04157
10483,10632,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,FRULSBWOTULDQM-UHFFFAOYSA-N,-0.751,219.74843,-16.43757,412.99622,5.23336,-770.40508,-0.13607,-0.06635,-770.42406,-0.13495,-0.06543,1003.890451151,-3065.79725,-0.2035,-0.14026
10484,10633,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,FSNVPOFBHVJQNU-UHFFFAOYSA-N,-3.516,271.89749,-43.63113,488.38999,5.8521,-1137.30473,-0.17227,-0.11124,-1137.34932,-0.1668,-0.11697,1851.946881221,-948.91644,-0.15245,-0.09271
10485,10634,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,FSOFFVZCPLCWJA-UHFFFAOYSA-N,-1.867,233.22959,-47.29957,432.95792,5.39719,-947.85596,-0.114,-0.0546,-947.90913,-0.1232,-0.05619,1394.121579743,-647.26059,-0.12175,-0.05417
10486,10635,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC=C(N3)N,FSWHJSHZZDQZJA-UHFFFAOYSA-N,-3.664,251.70043,-43.77675,458.38974,5.6059,-848.58774,-0.10638,-0.03418,-848.63709,-0.11898,-0.04368,1405.623806196,-1325.71112,-0.16638,-0.12395
10487,10636,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,FTKQWODDJGTLCP-UHFFFAOYSA-N,-1.741,221.84333,-37.0721,415.13561,5.25092,-797.55702,-0.11184,-0.04562,-797.59859,-0.12058,-0.04999,1135.582551555,-797.56635,-0.11907,-0.05616
10488,10637,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,FUAGKCZPYLCMKG-UHFFFAOYSA-N,-1.764,252.0024,-32.06664,456.99699,5.59447,-948.91251,-0.15988,-0.10313,-948.9464,-0.16341,-0.10716,1475.344058683,-1167.00563,-0.15231,-0.08029
10489,10638,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)C=CN3,FUIWYVGXBNSBLW-UHFFFAOYSA-N,-3.116,235.46588,-45.79777,434.14456,5.40692,-1023.01084,-0.1068,-0.0557,-1023.06297,-0.11726,-0.05462,1552.941783561,-3065.79784,-0.20066,-0.14501
10490,10639,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,FUNKVKQAAKYNSQ-UHFFFAOYSA-N,-1.043,230.20671,-14.48961,427.22184,5.35011,-968.70618,-0.14373,-0.07099,-968.72289,-0.14042,-0.06667,1276.03186064,-959.18983,-0.09465,-0.04058
10491,10640,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,FURJXOCNNGFUOP-UHFFFAOYSA-N,-2.809,289.30108,-35.39722,507.84234,6.01175,-1818.93307,-0.17193,-0.10714,-1818.97504,-0.1655,-0.10011,2200.698202929,-1023.02863,-0.11131,-0.05195
10492,10641,c1cccc(c12)C(O)=C3C(N2)=CC=CN3,FVDSZBKFPMXVBH-UHFFFAOYSA-N,-3.581,215.45787,-27.22443,404.24432,5.16154,-722.40283,-0.11849,-0.05286,-722.4346,-0.12499,-0.05839,1028.180167682,-1023.03207,-0.1117,-0.05498
10493,10642,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,FVTMOTJXWOMGML-UHFFFAOYSA-N,-1.836,267.40795,-44.7619,495.32367,5.90901,-1137.2764,-0.16625,-0.0955,-1137.32544,-0.16658,-0.09919,1919.64385265,-2442.3805,-0.18347,-0.12923
10494,10643,c1cc(O)cc(c12)C=C3C(N2)=CC(O)=C(N3)O,FWMNQBQOSOCKNV-UHFFFAOYSA-N,-3.101,238.00684,-15.37154,439.91653,5.45429,-1067.84624,-0.14881,-0.07404,-1067.86376,-0.14246,-0.06702,1384.610385306,-2442.37523,-0.188,-0.12084
10495,10644,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,FWTPQEBGVNNHID-UHFFFAOYSA-N,-4.941,239.6893,-33.85518,439.88618,5.45404,-793.27741,-0.10074,-0.03905,-793.3149,-0.11122,-0.04706,1286.629357784,-1195.53883,-0.15351,-0.08255
10496,10645,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,FXBNYHDUNWUFQQ-UHFFFAOYSA-N,-1.09,217.77091,-13.78276,407.8195,5.19088,-770.40191,-0.135,-0.06336,-770.41758,-0.13578,-0.06487,1029.196849087,-968.70966,-0.14352,-0.07192
10497,10646,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,FXGBGSNZCSSIAO-UHFFFAOYSA-N,-3.369,243.52311,-36.82009,449.3937,5.53207,-793.28903,-0.10383,-0.03819,-793.3306,-0.11495,-0.0484,1258.951265413,-793.30105,-0.10332,-0.04215
10498,10647,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,FYOMZEYIKHKOMC-UHFFFAOYSA-N,-2.958,217.89913,-16.80595,408.27187,5.19459,-770.40249,-0.13548,-0.06476,-770.42222,-0.13521,-0.06398,1022.221544223,-1137.3288,-0.16804,-0.10579
10499,10648,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,GAIKHZXCHACYPA-UHFFFAOYSA-N,-2.782,377.62213,-53.66209,633.42418,7.04237,-3065.76446,-0.20331,-0.141,-3065.82523,-0.18845,-0.12556,3977.054673353,-1167.01879,-0.15112,-0.07681
10500,10649,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,GBBQHTDLKFFQRY-UHFFFAOYSA-N,-1.421,243.24131,-11.8748,447.51196,5.51663,-1167.0012,-0.15185,-0.07827,-1167.01449,-0.14442,-0.07291,1537.977483663,-1890.86387,-0.20867,-0.15419
10501,10650,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,GBVOKPDPPVVLOB-UHFFFAOYSA-N,-1.441,237.05216,-11.96937,438.74672,5.44469,-1067.86036,-0.1485,-0.07765,-1067.8737,-0.14329,-0.07415,1402.460459634,-2442.39113,-0.19142,-0.12628
10502,10651,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,GCOTXDXCDAKDFT-UHFFFAOYSA-N,-2.946,314.96368,-39.22045,544.52718,6.31281,-2442.34238,-0.18058,-0.12321,-2442.38829,-0.16415,-0.11554,3159.62597775,-947.88274,-0.1165,-0.04977
10503,10652,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC=CN3,GCQUGYFTNORTIH-UHFFFAOYSA-N,-4.105,290.80474,-41.3992,508.95469,6.02087,-1325.68485,-0.19438,-0.14089,-1325.72649,-0.18761,-0.13458,2332.255571038,-1023.0269,-0.11055,-0.04972
10504,10653,c1c(N)cc(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,GDBUVOLURNADKY-UHFFFAOYSA-N,-3.073,300.31941,-61.59957,534.17827,6.22788,-1325.67019,-0.16445,-0.11033,-1325.73464,-0.16049,-0.112,2224.924665867,-1023.02909,-0.1013,-0.03965
10505,10654,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,GDIGFCBOSNEEAY-UHFFFAOYSA-N,-1.83,220.24612,-29.41893,410.56912,5.21345,-797.55804,-0.116,-0.04782,-797.59213,-0.12451,-0.05557,1159.454680559,-722.41693,-0.11957,-0.05183
10506,10655,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,GDWKPNWODNGXCK-UHFFFAOYSA-N,-4.831,231.65479,-16.0943,430.6946,5.37861,-968.70108,-0.14427,-0.0723,-968.71985,-0.13902,-0.06715,1252.310975883,-738.00209,-0.10933,-0.04609
10507,10656,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,GDZRKKJBHAHOCT-UHFFFAOYSA-N,-1.709,257.29401,-43.05439,464.72644,5.6579,-903.87236,-0.09764,-0.03367,-903.92049,-0.11101,-0.04577,1554.26873438,-5559.40555,-0.24014,-0.18541
10508,10657,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,GEUOFULRYLBNTD-UHFFFAOYSA-N,-1.134,232.69398,-32.38867,427.96085,5.35618,-737.98692,-0.11169,-0.04317,-738.02409,-0.1218,-0.04828,1151.04512666,-968.71636,-0.14321,-0.07523
10509,10658,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC=C(N3)O,GEXMRMUVKUTQFT-UHFFFAOYSA-N,-2.41,326.99722,-39.24585,566.72005,6.49494,-2442.3656,-0.19079,-0.12149,-2442.41045,-0.17386,-0.10548,2978.191624228,-2442.37959,-0.18387,-0.12455
10510,10659,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,GFBGLJXXTURJKH-UHFFFAOYSA-N,-3.03,251.11302,-44.92905,458.1737,5.60413,-848.58458,-0.10538,-0.03722,-848.6371,-0.11839,-0.04593,1397.993479242,-1167.0085,-0.15074,-0.07584
10511,10660,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,GFBYUJVQXDEAQD-UHFFFAOYSA-N,-2.868,215.89254,-31.4836,404.8656,5.16664,-722.40285,-0.11529,-0.0476,-722.4381,-0.12508,-0.05417,1031.278031691,-947.87975,-0.1137,-0.04583
10512,10661,c1cc(O)cc(c12)C=C3C(N2)=CC=C(N3)O,GFEBWUPIGJSQKK-UHFFFAOYSA-N,-2.751,243.0249,-12.13061,445.73814,5.50207,-1166.98965,-0.15215,-0.07727,-1167.00315,-0.14483,-0.07035,1542.128816675,-797.57247,-0.11641,-0.04767
10513,10662,Nc1cc(N)cc(c12)C=C3C(N2)=CC(N)=CN3,GFJKUKKNEMCVRM-UHFFFAOYSA-N,-3.172,236.06045,-45.29966,436.18736,5.42369,-1023.01322,-0.11041,-0.05301,-1023.06679,-0.12177,-0.06088,1547.815754016,-903.89426,-0.10368,-0.04049
10514,10663,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,GFZYQSVTXCLDBQ-UHFFFAOYSA-N,-0.714,231.7096,-44.88625,429.53928,5.36913,-947.85661,-0.10892,-0.04506,-947.90713,-0.11743,-0.05163,1398.640345082,-968.71658,-0.14611,-0.07869
10515,10664,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CC(F)=CN3,GGIAXWONMLMXRY-UHFFFAOYSA-N,-4.366,294.99715,-37.19688,523.84522,6.14308,-1818.93811,-0.16004,-0.0981,-1818.98054,-0.15024,-0.0932,2151.76460943,-947.8759,-0.10803,-0.04102
10516,10665,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,GGICNVYAEPYQAF-UHFFFAOYSA-N,-1.404,348.64183,-37.75022,587.67108,6.66688,-3065.77518,-0.2015,-0.13946,-3065.81891,-0.18288,-0.12424,4111.862019302,-1818.96205,-0.17186,-0.10016
10517,10666,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,GGIFFCWUADCWIH-UHFFFAOYSA-N,-5.061,316.20157,-50.34977,556.10733,6.40785,-1514.08953,-0.18526,-0.13119,-1514.13783,-0.18051,-0.12661,2734.601707983,-947.87699,-0.11254,-0.04822
10518,10667,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C=CN3,GGWBWITZTKQORV-UHFFFAOYSA-N,-2.502,223.96644,-23.74459,417.47472,5.27012,-682.6942,-0.11436,-0.04725,-682.72158,-0.12282,-0.05528,1026.392425486,-947.87309,-0.11321,-0.05236
10519,10668,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC=CN3,GJEDLWMQGQBFCG-UHFFFAOYSA-N,-2.812,343.59143,-65.83339,597.04513,6.74381,-1702.48529,-0.18723,-0.13338,-1702.54981,-0.18625,-0.13201,3241.754658111,-869.57096,-0.14152,-0.07284
10520,10669,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,GJZCSTDJUBKSHS-UHFFFAOYSA-N,-3.532,225.74242,-38.09447,419.21434,5.28439,-872.70365,-0.11059,-0.04334,-872.74583,-0.12052,-0.05186,1290.499833751,-682.70556,-0.11223,-0.04217
10521,10670,Fc1cc(F)cc(c12)C=C3C(N2)=CC(F)=C(F)N3,GJZDNTBSLSXODP-UHFFFAOYSA-N,-4.467,231.94091,-16.28736,430.67128,5.37842,-968.69881,-0.1447,-0.07695,-968.71768,-0.13876,-0.07006,1252.118460243,-2442.3745,-0.18712,-0.12109
10522,10671,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,GJZJGBSYFUKFSE-UHFFFAOYSA-N,-2.527,397.68013,-45.83076,685.19645,7.46725,-3689.16788,-0.2089,-0.14642,-3689.22003,-0.19149,-0.13411,5182.997819024,-1325.71355,-0.18,-0.14099
10523,10672,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,GKRUHYIAPZNHJT-UHFFFAOYSA-N,-1.399,251.24761,-32.08968,457.31454,5.59708,-948.91373,-0.15238,-0.10175,-948.94594,-0.15496,-0.10773,1461.024722061,-872.7191,-0.11574,-0.05485
10524,10673,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,GLGRJTGZSUAWQM-UHFFFAOYSA-N,-2.475,219.16638,-30.87441,408.1273,5.19341,-797.55822,-0.11055,-0.04886,-797.59243,-0.12215,-0.05742,1171.969687809,-770.41755,-0.13595,-0.06629
10525,10674,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,GLONGEGARNHBFQ-UHFFFAOYSA-N,-2.915,402.25296,-50.91835,709.7788,7.66899,-3689.17688,-0.21031,-0.15609,-3689.23335,-0.19092,-0.13823,5136.7493111,-1137.32351,-0.17206,-0.11136
10526,10675,Fc1ccc(F)c(c12)C=C3C(N2)=CC(F)=CN3,GMEQHHUSJFZTTR-UHFFFAOYSA-N,-3.851,211.64724,-15.03128,398.84437,5.11722,-671.25487,-0.13085,-0.05939,-671.27203,-0.13354,-0.06121,913.008459112,-947.87257,-0.11375,-0.05465
10527,10676,c1cccc(c12)C=C3C(N2)=C(N)C=C(N3)N,GMHOESCXMVOFDE-UHFFFAOYSA-N,-2.809,316.04325,-57.1768,560.19603,6.4414,-1514.08893,-0.17853,-0.12391,-1514.1454,-0.17723,-0.12265,2786.090032603,-848.60593,-0.10646,-0.03476
10528,10677,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,GOOORMLGFCKVSB-UHFFFAOYSA-N,-1.446,340.20525,-69.49146,609.86666,6.84904,-1702.46951,-0.19224,-0.13578,-1702.53863,-0.18885,-0.13089,3259.426277511,-797.56973,-0.11193,-0.04557
10529,10678,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,GPCWXLRZJIQSGP-UHFFFAOYSA-N,-1.855,295.1239,-38.06828,525.14582,6.15375,-1818.94157,-0.16878,-0.10667,-1818.9855,-0.15868,-0.09968,2120.102667278,-948.92825,-0.15982,-0.10275
10530,10679,Oc1cccc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,GQDURZXNDDBBFK-UHFFFAOYSA-N,-3.246,230.95036,-23.97935,427.65148,5.35364,-737.9857,-0.10932,-0.04224,-738.0131,-0.11831,-0.05202,1165.922201542,-1023.02865,-0.10643,-0.05594
10531,10680,c1cc(F)cc(c12)C=C3C(N2)=CC=C(F)N3,GQGYVSAPKSMDMZ-UHFFFAOYSA-N,-3.953,222.53624,-40.99177,416.89825,5.26539,-797.55548,-0.11258,-0.04219,-797.60052,-0.12198,-0.05315,1131.058244244,-968.72132,-0.14342,-0.07059
10532,10681,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,GQKREPWXKLJJHW-UHFFFAOYSA-N,-2.381,231.38301,-14.9376,429.56263,5.36932,-968.70447,-0.14347,-0.07334,-968.72171,-0.13862,-0.06952,1257.319416513,-1818.95414,-0.17141,-0.10679
10533,10682,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,GRGVQPUCFWDXQN-UHFFFAOYSA-N,-2.926,222.04504,-13.89248,412.68992,5.23085,-869.55399,-0.13851,-0.06746,-869.56999,-0.1378,-0.0684,1166.931214933,-722.41527,-0.11849,-0.05295
10534,10683,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,GRUSJHDFIHPOLY-UHFFFAOYSA-N,-3.438,248.2923,-12.40788,453.39515,5.56491,-1266.13681,-0.15604,-0.08104,-1266.15078,-0.14721,-0.07386,1690.726824417,-1137.29568,-0.16578,-0.09528
10535,10684,c1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C=CN3,GSLZHVNUIIXCBO-UHFFFAOYSA-N,-2.962,300.95628,-52.23779,537.9523,6.25885,-1325.69555,-0.17425,-0.13552,-1325.74797,-0.16795,-0.13155,2190.70279404,-1067.86239,-0.14827,-0.07379
10536,10685,c1cccc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,GSRCWSFDURWGTP-UHFFFAOYSA-N,-2.777,225.2992,-16.63884,420.22749,5.29271,-869.54751,-0.1412,-0.072,-869.56662,-0.1386,-0.06843,1131.542608816,-793.29324,-0.10085,-0.03918
10537,10686,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,GTFYESFCRIBNDY-UHFFFAOYSA-N,-2.747,241.16055,-30.57181,443.68725,5.48524,-793.28495,-0.1058,-0.04161,-793.31964,-0.11597,-0.05315,1285.384381145,-770.41425,-0.13477,-0.06322
10538,10687,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C=CN3,GUZSWULYIUNTPU-UHFFFAOYSA-N,-4.144,296.88097,-43.30834,516.50156,6.08281,-1325.71208,-0.1769,-0.12327,-1325.75458,-0.17854,-0.12494,2302.959871959,-793.3068,-0.10383,-0.03846
10539,10688,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,GVGAVMGPXOZZCK-UHFFFAOYSA-N,-1.463,337.78671,-70.1053,632.34465,7.03351,-1702.45391,-0.18578,-0.13589,-1702.52395,-0.18447,-0.13394,3307.454038071,-770.41455,-0.13545,-0.0648
10540,10689,c1c(O)ccc(c12)C(O)=C3C(N2)=CC=CN3,GVLPZOPXZJKBLI-UHFFFAOYSA-N,-3.027,335.95354,-64.85511,614.85283,6.88996,-1702.45709,-0.2072,-0.15303,-1702.52254,-0.19561,-0.13902,3250.811797396,-3065.79609,-0.20223,-0.14015
10541,10690,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,GVRRZASDUAVRDE-UHFFFAOYSA-N,-2.205,337.0082,-73.65146,610.18162,6.85162,-1702.45006,-0.19348,-0.14592,-1702.52742,-0.18519,-0.13807,3236.294029391,-1167.01754,-0.15124,-0.07774
10542,10691,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,GVZJMQPUYUAQQP-UHFFFAOYSA-N,-4.984,229.59299,-27.37809,424.22685,5.32553,-737.98532,-0.10952,-0.0443,-738.01613,-0.11859,-0.05285,1161.700424252,-1067.8756,-0.14798,-0.07723
10543,10692,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,GWJXWMYAPPWAMV-UHFFFAOYSA-N,-3.169,232.34987,-42.90388,431.49207,5.38516,-947.86088,-0.10983,-0.04176,-947.91279,-0.11838,-0.05022,1396.485286535,-2442.3681,-0.17976,-0.12284
10544,10693,c1cccc(c12)C(F)=C3C(N2)=CC=C(F)N3,GWZWKUGFZODXGX-UHFFFAOYSA-N,-4.051,383.31973,-34.20546,643.43911,7.12456,-3689.16974,-0.21902,-0.15413,-3689.20766,-0.20215,-0.13826,5360.711256797,-1325.70886,-0.19364,-0.14024
10545,10694,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC=C(N3)N,GXLRUQRYIABKSC-UHFFFAOYSA-N,-3.053,243.21194,-38.53723,448.08473,5.52133,-793.28496,-0.10917,-0.04503,-793.32951,-0.11923,-0.05416,1250.732142613,-1325.69418,-0.16407,-0.11019
10546,10695,c1cc(F)c(F)c(c12)C=C3C(N2)=CC=CN3,GXOCWAXOVLFNJV-UHFFFAOYSA-N,-3.779,235.81554,-13.95443,434.60825,5.41073,-1067.84961,-0.14748,-0.07572,-1067.86573,-0.14223,-0.07245,1409.46062225,-797.57206,-0.11598,-0.04799
10547,10696,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,GXVOOXKDMXSYTO-UHFFFAOYSA-N,-1.017,338.62791,-62.51435,582.99976,6.62855,-1702.47091,-0.19624,-0.14895,-1702.53321,-0.18928,-0.13938,3220.647987081,-968.7156,-0.14396,-0.07218
10548,10697,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,GXZSRVNORCGHRR-UHFFFAOYSA-N,-4.889,320.55653,-40.45043,570.17949,6.52333,-2442.35246,-0.19219,-0.1223,-2442.39801,-0.17768,-0.10915,3096.84383764,-903.89033,-0.09786,-0.03392
10549,10698,Fc1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,GYEQCOULWOWRSK-UHFFFAOYSA-N,-4.754,223.33654,-13.55622,415.14628,5.25101,-869.55203,-0.13818,-0.06676,-869.56746,-0.13673,-0.06478,1154.806073268,-738.002,-0.11187,-0.04307
10550,10699,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,GYTJJLACDNBHCV-UHFFFAOYSA-N,-1.332,451.51845,-52.95805,733.41064,7.86294,-4935.96231,-0.2396,-0.17266,-4936.02242,-0.2164,-0.14933,7843.596882977,-2442.39167,-0.19004,-0.12093
10551,10700,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,HAHCJDSLLQTSRL-UHFFFAOYSA-N,-1.717,236.44219,-11.67573,435.74193,5.42003,-1067.84201,-0.14847,-0.07514,-1067.85499,-0.14369,-0.0711,1414.616528869,-848.60253,-0.10558,-0.03758
10552,10701,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,HAXSCYQLJLCQGU-UHFFFAOYSA-N,-1.711,222.9933,-16.42758,414.79109,5.24809,-869.5503,-0.13886,-0.07026,-869.56946,-0.13733,-0.06789,1152.033082433,-722.41583,-0.11531,-0.04746
10553,10702,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CC=CN3,HBMJPLBNSIHWGJ-UHFFFAOYSA-N,-3.23,367.16409,-52.71009,644.75754,7.13538,-3065.76383,-0.20655,-0.13805,-3065.82314,-0.18626,-0.12001,4001.39882303,-1167.00632,-0.15166,-0.07702
10554,10703,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC=C(F)N3,HBPRERLISZMRGN-UHFFFAOYSA-N,-4.298,377.35585,-53.5104,655.32444,7.2221,-3065.76306,-0.19811,-0.13263,-3065.82326,-0.1836,-0.11806,3980.941604678,-1023.02983,-0.11024,-0.05312
10555,10704,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,HCWGBYSUEXZLSP-UHFFFAOYSA-N,-3.509,222.45106,-15.71823,413.67536,5.23894,-869.54847,-0.13826,-0.06822,-869.56708,-0.13661,-0.06761,1160.364818537,-947.87238,-0.10859,-0.04474
10556,10705,Nc1cccc(c12)C=C3C(N2)=C(N)C(N)=CN3,HDCQIAZGLHADGC-UHFFFAOYSA-N,-2.997,219.21439,-32.81857,408.34057,5.19516,-797.55683,-0.10662,-0.04737,-797.59172,-0.11793,-0.05643,1169.96602969,-1818.95812,-0.15978,-0.09805
10557,10706,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,HDLWUBVPOUTTII-UHFFFAOYSA-N,-1.476,226.80316,-38.58266,422.47269,5.31114,-872.70621,-0.11183,-0.04702,-872.75246,-0.12056,-0.05654,1271.504722841,-3065.80873,-0.20042,-0.13866
10558,10707,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,HEBOVUPIUAOROX-UHFFFAOYSA-N,-3.584,294.08162,-43.51165,523.28714,6.1385,-1818.93585,-0.16412,-0.10237,-1818.98556,-0.15298,-0.09452,2146.979404615,-1514.11593,-0.18472,-0.1306
10559,10708,c1ccc(O)c(c12)C=C3C(N2)=C(O)C=CN3,HEFDCMDKIPKRMU-UHFFFAOYSA-N,-3.122,240.59772,-38.04574,442.01577,5.47152,-793.28045,-0.10137,-0.03903,-793.32382,-0.11419,-0.05053,1268.858957915,-682.70733,-0.11441,-0.04777
10560,10709,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,HEGJEFSBTFQBRA-UHFFFAOYSA-N,-5.003,227.12563,-41.76444,423.52881,5.3198,-872.71071,-0.11417,-0.0462,-872.7588,-0.12495,-0.05717,1265.566875984,-1702.51289,-0.18668,-0.1328
10561,10710,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,HENPRRLCIPEUBP-UHFFFAOYSA-N,-2.994,232.28172,-17.1173,432.0418,5.38967,-968.70104,-0.14501,-0.07554,-968.72069,-0.13968,-0.06912,1244.586516623,-872.7189,-0.11038,-0.04311
10562,10711,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,HEPXJRINXADLRR-UHFFFAOYSA-N,-2.702,220.91116,-34.2919,412.2704,5.22741,-797.55451,-0.11267,-0.0487,-797.59374,-0.12091,-0.05425,1151.372585279,-968.71242,-0.14447,-0.0769
10563,10712,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=CN3,HHKMDIZXFHWQMU-UHFFFAOYSA-N,-1.441,307.72089,-37.6229,529.11167,6.1863,-2442.3481,-0.19295,-0.12431,-2442.39341,-0.17851,-0.11039,3252.742712637,-3689.20624,-0.20751,-0.14532
10564,10713,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,HIDBAZAEPJHSKM-UHFFFAOYSA-N,-1.138,227.20229,-44.99483,422.50847,5.31143,-872.70613,-0.11258,-0.04353,-872.75607,-0.12286,-0.05188,1267.349973699,-948.92848,-0.15224,-0.10197
10565,10714,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,HJOKCYVPUZHQGJ-UHFFFAOYSA-N,-1.964,234.2178,-37.19415,434.45093,5.40944,-737.98759,-0.10573,-0.04348,-738.03158,-0.11689,-0.0531,1126.847427557,-797.57274,-0.1107,-0.04873
10566,10715,c1c(N)ccc(c12)C(N)=C3C(N2)=CC=CN3,HKBRGCHIFVMWCH-UHFFFAOYSA-N,-3.011,252.51363,-39.72456,462.69517,5.64123,-848.58178,-0.09898,-0.04309,-848.62733,-0.1113,-0.03996,1397.556367592,-3689.2165,-0.20902,-0.15487
10567,10716,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,HKCNKCRLEALQCZ-UHFFFAOYSA-N,-1.771,221.77067,-35.60226,414.77624,5.24797,-797.55949,-0.11667,-0.04734,-797.59998,-0.12545,-0.05688,1135.607748658,-671.26477,-0.13099,-0.05955
10568,10717,Oc1cccc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,HKDAZNBALCRFJB-UHFFFAOYSA-N,-3.024,310.70305,-55.81868,577.29459,6.58173,-1514.07278,-0.18977,-0.13254,-1514.12815,-0.1862,-0.13038,2771.313187212,-1514.11383,-0.17812,-0.12363
10569,10718,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CC(F)=CN3,HKULCAAMJKHVSD-UHFFFAOYSA-N,-4.313,229.76025,-42.10548,424.33103,5.32639,-947.8633,-0.10193,-0.04001,-947.90915,-0.11427,-0.04903,1420.969048019,-1702.4978,-0.19151,-0.13507
10570,10719,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,HNVLNAXOAQONOZ-UHFFFAOYSA-N,-0.671,342.79438,-69.88873,597.09173,6.7442,-1702.4694,-0.17843,-0.13141,-1702.53882,-0.17693,-0.13309,3235.408612481,-1818.96168,-0.16843,-0.10654
10571,10720,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,HOVKIAWRXPJGGU-UHFFFAOYSA-N,-3.002,221.26739,-36.19071,413.92849,5.24102,-797.54996,-0.11594,-0.05638,-797.59139,-0.12257,-0.06094,1137.665489737,-737.99953,-0.10935,-0.04246
10572,10721,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CC=CN3,HPUGWWCVGCSBMD-UHFFFAOYSA-N,-3.061,241.06374,-37.98452,443.14069,5.48075,-793.28388,-0.10717,-0.04007,-793.32784,-0.11779,-0.04679,1263.999489117,-797.56878,-0.11259,-0.04259
10573,10722,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,HQMSPOLPNVNZNL-UHFFFAOYSA-N,-0.709,220.42727,-30.85696,411.13877,5.21812,-797.54969,-0.11347,-0.04745,-797.58421,-0.12135,-0.05351,1159.721533402,-968.71914,-0.14312,-0.073
10574,10723,Fc1cccc(c12)C=C3C(N2)=CC=CN3,HQTBLSIQVJGUCS-UHFFFAOYSA-N,-3.643,222.52859,-40.44081,416.84858,5.26498,-797.556,-0.11221,-0.0412,-797.6002,-0.12162,-0.04602,1131.870211128,-869.56737,-0.13837,-0.0673
10575,10724,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,HRILJLPCTDOBKX-UHFFFAOYSA-N,-2.018,235.62559,-13.2857,434.19144,5.40731,-1067.8515,-0.14868,-0.08035,-1067.86672,-0.14283,-0.07599,1411.747502994,-1266.15496,-0.15541,-0.08066
10576,10725,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,HSKGPAKCTDZXBX-UHFFFAOYSA-N,-1.753,295.43608,-44.57243,523.08022,6.1368,-1325.69748,-0.17648,-0.13755,-1325.74078,-0.17057,-0.13325,2223.076463879,-1325.71935,-0.17361,-0.13504
10577,10726,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,HTFLFZATDYIQBL-UHFFFAOYSA-N,-1.57,247.38808,-29.25339,451.50184,5.54937,-1195.51844,-0.14441,-0.07964,-1195.55233,-0.14158,-0.07968,1430.397504622,-869.56199,-0.14093,-0.07185
10578,10727,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,HUBQLLXWWBOXHV-UHFFFAOYSA-N,-2.999,212.59349,-16.95767,401.11496,5.13586,-671.25519,-0.13085,-0.06108,-671.27494,-0.13231,-0.06212,899.493962511,-793.30095,-0.10578,-0.04189
10579,10728,c1cc(O)cc(c12)C=C3C(N2)=C(O)C=C(N3)O,HWJNLGXCCJNDLE-UHFFFAOYSA-N,-3.139,322.10483,-37.65829,555.71928,6.40466,-2442.36457,-0.18807,-0.12231,-2442.4068,-0.17429,-0.10917,3053.854779333,-1325.73467,-0.17649,-0.1229
10580,10729,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC=C(F)N3,HXMAELBAJFKMAN-UHFFFAOYSA-N,-4.576,223.84751,-18.25066,417.14456,5.26741,-682.69289,-0.12075,-0.04856,-682.71366,-0.12747,-0.05484,1039.293684223,-1702.48259,-0.18512,-0.13534
10581,10730,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CC=CN3,HXQLQRRRUZRULX-UHFFFAOYSA-N,-3.98,331.9936,-39.60939,580.81229,6.61059,-2442.35343,-0.18323,-0.13022,-2442.39859,-0.16465,-0.1159,2922.121362289,-1702.48617,-0.20612,-0.15201
10582,10731,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,HZPDXSBNYCWPGB-UHFFFAOYSA-N,-5.318,235.67149,-13.64066,433.59226,5.40239,-1067.83762,-0.14741,-0.07372,-1067.85334,-0.14271,-0.0698,1416.198770043,-1702.47936,-0.19269,-0.14519
10583,10732,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,HZQZQCGLIYZPFL-UHFFFAOYSA-N,-1.767,240.50752,-34.26615,441.918,5.47072,-793.28022,-0.10364,-0.04488,-793.31936,-0.11384,-0.05497,1276.957994045,-737.99992,-0.10968,-0.04441
10584,10733,c1ccc(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,HZURKDJMUBDHNF-UHFFFAOYSA-N,-4.244,420.41255,-43.07056,772.13017,8.1807,-4312.57335,-0.22347,-0.16533,-4312.62188,-0.2005,-0.14598,6399.251176246,-947.8763,-0.10955,-0.04185
10585,10734,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,IAJLSGIOLDIRLK-UHFFFAOYSA-N,-3.174,232.96701,-28.99542,431.20197,5.38277,-737.99168,-0.10964,-0.04358,-738.02446,-0.119,-0.05239,1143.882321598,-3689.20852,-0.21758,-0.15295
10586,10735,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,IAWNLEPEPNSONR-UHFFFAOYSA-N,-1.708,313.62668,-60.51859,575.64723,6.56821,-1514.07294,-0.18349,-0.12727,-1514.13345,-0.17973,-0.12315,2799.681069196,-793.30167,-0.10918,-0.04553
10587,10736,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,IBEJWWRUENNWNE-UHFFFAOYSA-N,-1.814,259.71133,-42.12255,471.05747,5.70986,-903.8746,-0.09403,-0.03964,-903.92369,-0.10701,-0.04065,1539.097013733,-1067.86541,-0.14689,-0.07531
10588,10737,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,IBNPHNRLCVHEIM-UHFFFAOYSA-N,-1.777,362.9177,-45.44314,617.09367,6.90835,-3065.76923,-0.20494,-0.14215,-3065.81997,-0.18829,-0.12521,4101.736191962,-1702.49907,-0.1954,-0.14823
10589,10738,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,ICWAGPLGHILFDF-UHFFFAOYSA-N,-1.88,237.04052,-12.70853,437.91744,5.43789,-1067.85065,-0.14818,-0.07762,-1067.8651,-0.1418,-0.07245,1397.923425283,-2442.37754,-0.19153,-0.12192
10590,10739,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC=CN3,ICWCSMAJOIGZFO-UHFFFAOYSA-N,-3.051,320.22847,-40.86199,572.25959,6.5404,-2442.35408,-0.18191,-0.12428,-2442.40135,-0.16907,-0.11511,3119.530189938,-869.566,-0.13797,-0.06666
10591,10740,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,IDYQUHDKCFPXHT-UHFFFAOYSA-N,-2.799,317.00651,-55.91898,557.87338,6.42234,-1514.07417,-0.20317,-0.14752,-1514.13121,-0.18842,-0.13648,2667.940738563,-4936.01432,-0.23765,-0.17089
10592,10741,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,IENGDYZUBHIABL-UHFFFAOYSA-N,-0.811,215.32097,-27.78907,404.07832,5.16018,-722.39703,-0.11898,-0.05754,-722.42856,-0.12477,-0.06161,1029.07196408,-1067.85754,-0.14809,-0.07504
10593,10742,c1cc(N)c(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,IEWFRZSZBLKVCG-UHFFFAOYSA-N,-3.083,270.79901,-43.37296,479.35194,5.77793,-1137.29603,-0.1686,-0.12062,-1137.34189,-0.16625,-0.11612,1870.554226478,-869.56341,-0.13866,-0.07017
10594,10743,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,IEXJXBRGRWWYQL-UHFFFAOYSA-N,-4.769,253.36412,-43.39452,464.37221,5.655,-848.57995,-0.09715,-0.04463,-848.62981,-0.111,-0.04159,1376.591626997,-3065.79489,-0.20564,-0.13747
10595,10744,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,IFFDVRUULJJECS-UHFFFAOYSA-N,-1.962,221.79014,-39.94969,415.15224,5.25106,-797.55594,-0.11215,-0.04036,-797.59969,-0.12291,-0.05239,1144.904831247,-3065.79621,-0.19717,-0.13204
10596,10745,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,IFZKIHWUGJTPNW-UHFFFAOYSA-N,-1.287,432.58228,-53.52858,699.00334,7.58056,-4312.56241,-0.22866,-0.16846,-4312.62282,-0.20931,-0.14952,6483.611119712,-869.56182,-0.13811,-0.06809
10597,10746,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CC=CN3,IGLZKUKSDXUCJV-UHFFFAOYSA-N,-3.903,364.05065,-40.15093,624.66712,6.9705,-3065.77512,-0.19867,-0.14405,-3065.82049,-0.17319,-0.12344,3877.972923826,-797.57032,-0.10663,-0.04734
10598,10747,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,IGOCEGKKCWCMSJ-UHFFFAOYSA-N,-0.735,240.28226,-49.97769,439.62296,5.45188,-1098.16395,-0.10169,-0.04756,-1098.21863,-0.11362,-0.04688,1703.505942482,-872.72123,-0.1116,-0.04696
10599,10748,Fc1cccc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,IHCWFEFINNNHFC-UHFFFAOYSA-N,-4.764,338.24128,-66.19619,638.64101,7.08518,-1702.47366,-0.18829,-0.13803,-1702.53947,-0.18882,-0.13794,3282.528329266,-1818.95582,-0.16381,-0.10237
10600,10749,c1ccc(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,IHIOLXWFCVSRRH-UHFFFAOYSA-N,-4.113,354.72594,-63.64185,656.31695,7.23024,-1890.85712,-0.20176,-0.1522,-1890.91826,-0.19544,-0.1454,3826.128245722,-793.29757,-0.10149,-0.03934
10601,10750,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,IHNMNEBXSULKBX-UHFFFAOYSA-N,-0.959,359.34916,-38.884,619.32822,6.92669,-3065.76775,-0.19777,-0.142,-3065.812,-0.17593,-0.12259,3955.36096016,-872.72593,-0.11432,-0.04671
10602,10751,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,IHZZRLIZNAYFMH-UHFFFAOYSA-N,-1.164,291.66478,-50.10046,507.33179,6.00756,-1325.68314,-0.18038,-0.13666,-1325.73552,-0.17362,-0.13147,2281.196616457,-968.71706,-0.14458,-0.07523
10603,10752,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC=CN3,IJKIUFVKGXKUOX-UHFFFAOYSA-N,-3.917,320.60758,-59.85676,561.20028,6.44964,-1514.0897,-0.17698,-0.11313,-1514.14799,-0.17613,-0.11306,2720.680212974,-797.56737,-0.11254,-0.04852
10604,10753,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,IKIIJYPMVPAUPZ-UHFFFAOYSA-N,-3.231,250.2476,-42.16514,454.66943,5.57537,-848.58123,-0.10515,-0.03804,-848.6303,-0.11756,-0.04655,1401.019936344,-2442.37353,-0.19222,-0.12386
10605,10754,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,IKVQWESWGZXNNF-UHFFFAOYSA-N,-2.897,293.66913,-46.16969,514.68309,6.06789,-1325.70163,-0.17502,-0.11965,-1325.74707,-0.17492,-0.11947,2318.641392052,-872.72064,-0.11261,-0.04353
10606,10755,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,IKWJJYDFJSSKMY-UHFFFAOYSA-N,-1.441,251.27172,-40.34948,459.43716,5.61449,-848.57944,-0.10586,-0.04378,-848.62511,-0.11657,-0.05312,1396.288069242,-738.00231,-0.10586,-0.04382
10607,10756,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,IKZJWYTWEJYAPG-UHFFFAOYSA-N,-3.107,229.75275,-42.89496,424.4866,5.32766,-947.8607,-0.10365,-0.03954,-947.90606,-0.11579,-0.05071,1418.236756947,-848.60006,-0.0988,-0.04346
10608,10757,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CC=C(N3)O,ILKNUQJMGCSKKL-UHFFFAOYSA-N,-2.624,243.63308,-13.85623,447.97907,5.52046,-1166.99314,-0.15462,-0.08205,-1167.00887,-0.14638,-0.07429,1529.816013841,-797.57342,-0.11669,-0.04757
10609,10758,c1c(F)cc(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,ILPJNIWSOKTNJM-UHFFFAOYSA-N,-4.493,327.35847,-40.09823,570.08517,6.52256,-2442.34955,-0.18275,-0.12414,-2442.39607,-0.16644,-0.11014,2991.363653069,-1514.09979,-0.18895,-0.13188
10610,10759,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C=CN3,ILVWUIBYYVVMAH-UHFFFAOYSA-N,-3.254,279.99195,-25.96447,493.30189,5.89242,-1818.95025,-0.17533,-0.10569,-1818.97991,-0.16659,-0.09677,2242.499119359,-947.87968,-0.10186,-0.04008
10611,10760,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,IMFXSVXEUDMQQQ-UHFFFAOYSA-N,-1.417,360.68325,-39.98519,621.41946,6.94385,-3065.76937,-0.19932,-0.14238,-3065.81434,-0.18099,-0.12666,4042.170941337,-1702.4963,-0.17793,-0.13103
10612,10761,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)C(O)=CN3,INOZLSJXEXDKTJ-UHFFFAOYSA-N,-2.682,316.74235,-59.46159,590.89005,6.6933,-1514.07711,-0.18253,-0.12069,-1514.13615,-0.18065,-0.11899,2758.276861409,-797.56363,-0.11593,-0.05652
10613,10762,c1c(N)cc(N)c(c12)C=C3C(N2)=CC(N)=CN3,IOKUTZLHFUXIHQ-UHFFFAOYSA-N,-3.167,223.97598,-30.18842,417.69937,5.27196,-682.69394,-0.11214,-0.04544,-682.72907,-0.1218,-0.05351,1019.0566898,-793.30067,-0.10718,-0.03998
10614,10763,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,IOMJMDANKHGPKV-UHFFFAOYSA-N,-3.301,233.1489,-44.13499,433.1886,5.39908,-947.85744,-0.11332,-0.05497,-947.90694,-0.12071,-0.05496,1381.518513326,-797.5633,-0.11338,-0.04738
10615,10764,c1cc(O)c(O)c(c12)C=C3C(N2)=CC=C(N3)O,IOTDTKABWDNSNJ-UHFFFAOYSA-N,-3.099,352.12081,-36.94114,631.71729,7.02836,-3065.76434,-0.19541,-0.13522,-3065.80667,-0.18038,-0.12769,4209.853452214,-797.57008,-0.11212,-0.04148
10616,10765,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,IOZXZJGSEYJREJ-UHFFFAOYSA-N,-1.902,219.60626,-34.91573,409.61754,5.20564,-797.55395,-0.11039,-0.0501,-797.59164,-0.12003,-0.05712,1157.005031548,-1067.86752,-0.14819,-0.07989
10617,10766,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,IPENRDKNABLSNQ-UHFFFAOYSA-N,-2.574,231.10381,-15.17802,428.75178,5.36267,-968.69464,-0.14381,-0.0728,-968.71215,-0.13934,-0.06715,1266.862810495,-1325.72228,-0.17577,-0.13683
10618,10767,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,IPHXHSQZOMQJTR-UHFFFAOYSA-N,-2.013,229.1041,-15.06376,424.33939,5.32646,-968.70298,-0.14406,-0.07507,-968.72015,-0.14043,-0.07104,1280.545177134,-1195.5331,-0.14435,-0.07983
10619,10768,c1c(O)ccc(c12)C(O)=C3C(N2)=CC(O)=CN3,IQWACAFCADPXGA-UHFFFAOYSA-N,-3.108,230.87407,-42.08154,427.47551,5.35219,-947.85821,-0.10771,-0.04836,-947.90781,-0.12009,-0.05784,1426.205140485,-671.26467,-0.1309,-0.06115
10620,10769,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,IQZSDAHGAHKIAQ-UHFFFAOYSA-N,-3.098,273.88505,-56.77311,488.11258,5.84983,-1014.4626,-0.09644,-0.04291,-1014.52421,-0.10907,-0.04084,1836.052963953,-2442.39133,-0.18725,-0.12172
10621,10770,c1cccc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,ISMCUWPDWIEURX-UHFFFAOYSA-N,-3.207,243.62829,-32.94735,448.91751,5.52816,-793.28368,-0.11009,-0.04584,-793.32115,-0.1201,-0.05526,1272.295664427,-682.70618,-0.12057,-0.04858
10622,10771,c1c(O)ccc(c12)C=C3C(N2)=C(O)C=C(N3)O,ISMPXNXMBMOGFD-UHFFFAOYSA-N,-3.129,231.16103,-16.2783,429.50536,5.36885,-968.70266,-0.14481,-0.07651,-968.72128,-0.13984,-0.07009,1259.055776257,-2442.37995,-0.1824,-0.12965
10623,10772,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,ISNHCBDCFCNQLZ-UHFFFAOYSA-N,-4.588,223.64252,-14.60015,416.66651,5.26349,-869.5593,-0.14014,-0.06666,-869.57609,-0.13935,-0.06611,1153.471530532,-1067.85356,-0.14697,-0.07362
10624,10773,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,ISTODOHSCUXVOE-UHFFFAOYSA-N,-1.747,252.28538,-30.48901,462.33366,5.63827,-1195.51968,-0.14781,-0.08183,-1195.55497,-0.14199,-0.08108,1379.224278525,-793.29659,-0.10388,-0.04553
10625,10774,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,ISTRVAFHNAHULY-UHFFFAOYSA-N,-2.991,298.51658,-53.73106,525.89221,6.15988,-1325.69722,-0.18284,-0.12217,-1325.75324,-0.17682,-0.12264,2236.931584267,-4312.61813,-0.22176,-0.16413
10626,10775,c1cc(F)cc(c12)C=C3C(N2)=CC=CN3,ISWJWHRRRXZCBP-UHFFFAOYSA-N,-3.625,231.52102,-28.62438,430.82574,5.37969,-760.49902,-0.1376,-0.07579,-760.53039,-0.13815,-0.08716,1084.522382254,-738.00699,-0.10971,-0.04391
10627,10776,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,ITAXSPBJHCIXCR-UHFFFAOYSA-N,-1.47,449.21142,-47.76883,723.57991,7.78226,-4935.95744,-0.23555,-0.17791,-4936.01,-0.21693,-0.15957,8014.076185438,-1514.09873,-0.18281,-0.1268
10628,10777,c1cccc(c12)C(N)=C3C(N2)=C(N)C=CN3,ITYRMWRUEDITAX-UHFFFAOYSA-N,-3.038,407.91313,-57.3751,706.98933,7.6461,-3689.17278,-0.21557,-0.15325,-3689.23818,-0.19752,-0.13451,5156.033870429,-903.89367,-0.09386,-0.0397
10629,10778,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,IUEJBUPAQXDEGB-UHFFFAOYSA-N,-1.421,301.0454,-47.43786,532.12141,6.211,-1325.71504,-0.17261,-0.11969,-1325.76127,-0.17436,-0.12123,2250.754113453,-3065.80113,-0.20393,-0.14134
10630,10779,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,IUEPDFWBWWIXJI-UHFFFAOYSA-N,-4.77,249.89471,-38.35777,455.22193,5.5799,-848.57796,-0.10879,-0.03996,-848.62298,-0.1185,-0.04902,1409.551248501,-1067.8664,-0.14766,-0.07711
10631,10780,c1ccc(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,IVBMLZBXXVGICJ-UHFFFAOYSA-N,-3.078,296.18147,-53.40817,517.96725,6.09484,-1325.68093,-0.16283,-0.11115,-1325.7366,-0.16005,-0.11468,2299.983754416,-2442.38098,-0.18136,-0.1238
10632,10781,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,IVTQWGKHTKUZAH-UHFFFAOYSA-N,-0.769,242.78125,-13.37748,445.60908,5.50101,-1166.99327,-0.15179,-0.08055,-1167.00849,-0.14361,-0.07203,1540.104253051,-1514.10277,-0.20205,-0.14656
10633,10782,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC=CN3,IWCHJQROQZGRLG-UHFFFAOYSA-N,-3.098,373.44825,-79.73793,682.19147,7.44259,-2079.22191,-0.20684,-0.1559,-2079.30179,-0.19865,-0.14504,4415.999744688,-722.40927,-0.11906,-0.05784
10634,10783,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,IWNMDHWKMIEEMK-UHFFFAOYSA-N,-2.036,396.49452,-43.86537,686.48424,7.47782,-3689.19429,-0.21908,-0.15155,-3689.24375,-0.1966,-0.12901,5107.317232976,-1137.31655,-0.16828,-0.12028
10635,10784,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,IYTVYJWLWJHAMF-UHFFFAOYSA-N,-3.355,370.08794,-45.61761,633.27502,7.04114,-3065.768,-0.19948,-0.14236,-3065.81812,-0.18107,-0.12595,3950.557138347,-848.59911,-0.09736,-0.04494
10636,10785,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,IYVGHXFIXOIGID-UHFFFAOYSA-N,-1.007,224.11171,-29.45953,418.27533,5.27669,-682.69016,-0.11446,-0.04982,-682.72554,-0.12271,-0.05664,1016.806341689,-797.57035,-0.11204,-0.04076
10637,10786,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC=C(F)N3,IZYAIUOZMKJOLI-UHFFFAOYSA-N,-4.71,259.84013,-47.78567,472.45663,5.72134,-903.87467,-0.10069,-0.04255,-903.92866,-0.1126,-0.0534,1526.964829797,-4312.60687,-0.2269,-0.16695
10638,10787,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,JAFNAADHUFVJLN-UHFFFAOYSA-N,-1.342,288.11715,-46.27883,525.31504,6.15514,-1325.68646,-0.17997,-0.12979,-1325.73287,-0.17673,-0.13003,2349.444330445,-3065.809,-0.19738,-0.14309
10639,10788,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,JAMDPIKIQMWOOD-UHFFFAOYSA-N,-1.855,331.92146,-41.18318,568.20758,6.50715,-2442.35108,-0.18938,-0.12788,-2442.39723,-0.1808,-0.11903,3088.618345085,-1098.18226,-0.10132,-0.04772
10640,10789,c1cccc(c12)C(O)=C3C(N2)=CC(O)=CN3,JAVPJPATKAGWOC-UHFFFAOYSA-N,-3.1,252.3327,-42.97206,461.2938,5.62973,-848.58082,-0.10326,-0.04052,-848.63086,-0.11417,-0.05017,1374.828019787,-1702.50244,-0.18754,-0.13743
10641,10790,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,JBCSDNHCWQFGJD-UHFFFAOYSA-N,-1.9,237.33508,-16.50815,438.14644,5.43977,-1067.84348,-0.14802,-0.07696,-1067.86278,-0.14106,-0.06848,1387.328233813,-1890.88778,-0.2008,-0.15146
10642,10791,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,JBEPKVQTQFGEJM-UHFFFAOYSA-N,-3.246,409.35409,-53.11794,689.97339,7.50646,-3689.17701,-0.2109,-0.14901,-3689.23599,-0.19188,-0.13129,5068.021346815,-3065.80151,-0.1966,-0.14102
10643,10792,c1ccc(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,JBPLKELSLNUZFZ-UHFFFAOYSA-N,-3.192,318.13121,-59.44636,585.21298,6.64671,-1514.07405,-0.18481,-0.13342,-1514.13362,-0.18272,-0.13227,2769.208050183,-1325.70743,-0.17978,-0.13623
10644,10793,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JBUKTYRVYWWDJT-UHFFFAOYSA-N,-0.813,396.32084,-49.42148,663.74241,7.29118,-3689.18381,-0.22064,-0.1525,-3689.24001,-0.19933,-0.13067,5191.660005207,-1514.11537,-0.17656,-0.11275
10645,10794,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,JCFDNYHPPQEYCP-UHFFFAOYSA-N,-1.223,278.3662,-42.82227,502.68313,5.96941,-1137.30013,-0.16745,-0.12962,-1137.34403,-0.1606,-0.12812,1776.231855509,-848.59867,-0.10527,-0.03798
10646,10795,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,JCWVOBIPVFLOBM-UHFFFAOYSA-N,-2.855,277.60931,-44.09993,501.07998,5.95625,-1137.30986,-0.16851,-0.10909,-1137.35345,-0.16627,-0.10972,1799.229126572,-1325.72309,-0.17454,-0.11932
10647,10796,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,JEBQZAXEUKHKIA-UHFFFAOYSA-N,-1.778,241.25049,-38.55348,440.8764,5.46217,-793.28596,-0.10879,-0.04155,-793.32929,-0.11982,-0.04708,1272.033430188,-848.59787,-0.10578,-0.04393
10648,10797,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,JETWIBOLOLFLGC-UHFFFAOYSA-N,-1.733,241.82667,-12.34368,443.60174,5.48454,-1167.00211,-0.15237,-0.08242,-1167.01611,-0.14556,-0.07752,1551.859523367,-947.8771,-0.10345,-0.03932
10649,10798,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,JETYAKPEJHUQOT-UHFFFAOYSA-N,-1.093,242.39266,-14.10499,445.02133,5.49619,-1166.99411,-0.15353,-0.0864,-1167.0102,-0.14523,-0.0785,1539.7880728,-1167.00986,-0.15413,-0.08193
10650,10799,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,JFDMDRIYCXBXTQ-UHFFFAOYSA-N,-1.797,232.24331,-33.02906,428.51676,5.36074,-737.98804,-0.11135,-0.04249,-738.0267,-0.12225,-0.05032,1156.133945122,-2442.37611,-0.18222,-0.12391
10651,10800,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,JFNPVSDCQLEYCL-UHFFFAOYSA-N,-1.977,374.65944,-45.84667,641.79086,7.11103,-3065.76787,-0.19316,-0.14015,-3065.81855,-0.17337,-0.12411,3889.871146144,-1818.97172,-0.17472,-0.10529
10652,10801,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,JGNFUHVVYNCOLF-UHFFFAOYSA-N,-3.555,236.57777,-13.4498,436.48582,5.42614,-1067.85281,-0.14894,-0.07769,-1067.8681,-0.14291,-0.07227,1404.47043253,-3065.80274,-0.19827,-0.14143
10653,10802,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,JGOVIRBCAWHMKZ-UHFFFAOYSA-N,-1.855,286.34145,-31.47187,504.0595,5.9807,-1818.94444,-0.16792,-0.09624,-1818.98045,-0.16261,-0.09004,2217.797177757,-1514.10429,-0.18171,-0.12013
10654,10803,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC(N)=CN3,JGSRGEIUSMIGFN-UHFFFAOYSA-N,-3.545,226.96537,-43.03332,422.86436,5.31435,-872.70643,-0.11391,-0.05089,-872.7557,-0.12239,-0.05725,1255.539234994,-682.70722,-0.11226,-0.0456
10655,10804,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,JHFGLWFNAJNIGM-UHFFFAOYSA-N,-2.88,393.72616,-39.72885,679.87595,7.42359,-3689.17951,-0.21895,-0.15444,-3689.22333,-0.20047,-0.13627,5252.124937087,-947.87302,-0.113,-0.05488
10656,10805,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,JIHLWDOQOCUTRN-UHFFFAOYSA-N,-4.887,390.24746,-48.74636,712.27847,7.68951,-3689.18224,-0.21245,-0.15545,-3689.23677,-0.19192,-0.1376,5181.203367329,-3065.79573,-0.19433,-0.13457
10657,10806,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,JJIOPHISFZJUJG-UHFFFAOYSA-N,-1.41,294.25564,-49.71522,528.91594,6.18469,-1325.69591,-0.18051,-0.12495,-1325.74557,-0.17677,-0.12133,2303.926061314,-797.56757,-0.11053,-0.0503
10658,10807,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,JJMUYHSKPDWHQM-UHFFFAOYSA-N,-1.384,321.65705,-38.5653,563.92071,6.47197,-2442.36432,-0.1865,-0.11586,-2442.40975,-0.16966,-0.1072,3104.486943317,-968.71004,-0.14357,-0.07258
10659,10808,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JKECJJKXGSQXLV-UHFFFAOYSA-N,-1.065,230.50974,-14.91219,427.05283,5.34872,-968.70043,-0.14379,-0.07347,-968.71771,-0.13956,-0.0692,1267.957757649,-968.71785,-0.14378,-0.07486
10660,10809,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,JKHHWMIFZZAMHB-UHFFFAOYSA-N,-1.949,231.84445,-17.06973,430.65471,5.37828,-968.69513,-0.1459,-0.07783,-968.71494,-0.14035,-0.07159,1249.181446988,-947.87556,-0.10748,-0.04801
10661,10810,c1c(N)cc(N)c(c12)C=C3C(N2)=CC=CN3,JKJHXEFSDQETDL-UHFFFAOYSA-N,-3.045,415.43765,-43.72814,676.4165,7.3952,-4312.58507,-0.23127,-0.17088,-4312.63306,-0.21009,-0.15074,6569.549491424,-1014.48258,-0.09637,-0.04291
10662,10811,c1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,JLGGOMGJHLVWDQ-UHFFFAOYSA-N,-2.85,232.74621,-43.8358,431.72472,5.38706,-947.86386,-0.1079,-0.03813,-947.91513,-0.11918,-0.04705,1394.39398803,-793.30023,-0.10988,-0.04602
10663,10812,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,JLNNUNBVWDDNIW-UHFFFAOYSA-N,-0.868,226.51028,-41.04514,421.34967,5.30192,-872.70686,-0.11206,-0.043,-872.75285,-0.12273,-0.05126,1267.712251783,-968.7185,-0.14455,-0.07631
10664,10813,c1ccc(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,JLTUESQAXOSHNV-UHFFFAOYSA-N,-3.27,285.33297,-25.56912,508.27134,6.01527,-1818.9383,-0.16682,-0.11608,-1818.96676,-0.15609,-0.10977,2192.996091279,-869.57341,-0.13999,-0.06648
10665,10814,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)C(F)=CN3,JLUAYLBKTWNPJX-UHFFFAOYSA-N,-4.505,230.39398,-12.77626,426.02513,5.34029,-968.68812,-0.14328,-0.06974,-968.7026,-0.14037,-0.06719,1280.943658941,-1195.53438,-0.14776,-0.08192
10666,10815,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,JMLBALCVVDROHX-UHFFFAOYSA-N,-4.417,254.59555,-34.63395,464.15175,5.65319,-948.91488,-0.15563,-0.10072,-948.95078,-0.15573,-0.10525,1437.838544182,-1325.72064,-0.18237,-0.12183
10667,10816,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,JMMFJHPPCDENNN-UHFFFAOYSA-N,-2.833,321.71164,-37.80533,558.40355,6.42669,-2442.35879,-0.18015,-0.12468,-2442.40209,-0.16744,-0.11347,3127.266975126,-760.51139,-0.13755,-0.07633
10668,10817,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,JMMMISJWOWWEQY-UHFFFAOYSA-N,-3.291,244.28247,-34.92322,450.95533,5.54489,-793.28304,-0.1084,-0.04432,-793.32373,-0.11971,-0.05481,1259.75351074,-4936.00803,-0.23378,-0.17631
10669,10818,Nc1cccc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,JNKMINNIRNZCOU-UHFFFAOYSA-N,-3.143,232.13377,-45.54709,430.50993,5.3771,-947.85916,-0.10855,-0.04519,-947.9135,-0.11962,-0.05585,1408.399108285,-3689.21156,-0.21425,-0.15222
10670,10819,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CC(F)=CN3,JNOYSEGSJHJVPF-UHFFFAOYSA-N,-4.208,248.68069,-26.81082,451.88698,5.55253,-948.92464,-0.16076,-0.10672,-948.95022,-0.16465,-0.11125,1490.920333862,-1325.73749,-0.17237,-0.11935
10671,10820,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)C=CN3,JOGLRWLRITZXKF-UHFFFAOYSA-N,-3.9,241.49041,-37.58795,441.98035,5.47123,-793.28255,-0.1072,-0.03978,-793.32633,-0.11903,-0.0471,1276.199232747,-848.59642,-0.10894,-0.04061
10672,10821,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CC=CN3,JOJOJFZHNRICRY-UHFFFAOYSA-N,-3.082,274.20178,-50.38733,492.64369,5.88701,-1137.27279,-0.1535,-0.09616,-1137.32734,-0.15204,-0.10006,1866.066815208,-1325.70409,-0.16265,-0.11114
10673,10822,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,JOKAYFLBSUOQQC-UHFFFAOYSA-N,-1.761,235.72076,-13.07732,434.45866,5.4095,-1067.85066,-0.14788,-0.07461,-1067.86561,-0.14237,-0.07064,1410.305035318,-1167.00927,-0.15127,-0.08013
10674,10823,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC=CN3,JOMLUIPGMJHDRZ-UHFFFAOYSA-N,-3.591,366.9502,-48.87977,633.55071,7.04341,-3065.76905,-0.20152,-0.13323,-3065.82647,-0.18201,-0.11542,3989.33065599,-2079.25399,-0.2058,-0.155
10675,10824,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JONOZZSGFISZKG-UHFFFAOYSA-N,-0.734,230.81522,-30.88732,426.69873,5.34582,-737.98045,-0.10183,-0.04318,-738.0141,-0.11285,-0.0538,1153.945863351,-3689.23409,-0.21755,-0.15032
10676,10825,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JPMDNFLFXRRQMB-UHFFFAOYSA-N,-0.811,260.80836,-39.82986,474.47954,5.73794,-903.87675,-0.1055,-0.03966,-903.92307,-0.11591,-0.05027,1537.471976924,-3065.80065,-0.19837,-0.1415
10677,10826,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,JQKDTONAPBRUQW-UHFFFAOYSA-N,-1.776,237.77493,-15.10236,439.93023,5.45441,-1067.85225,-0.14817,-0.07177,-1067.86964,-0.14186,-0.06662,1384.838006098,-682.70325,-0.11457,-0.05002
10678,10827,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,JQLSBEWYGOWUSL-UHFFFAOYSA-N,-3.549,229.1992,-15.02107,424.14158,5.32483,-968.70661,-0.14122,-0.07079,-968.72403,-0.1384,-0.06699,1280.880899854,-903.89399,-0.10075,-0.04277
10679,10828,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,JQVLBQIRWNTDCK-UHFFFAOYSA-N,-1.754,314.74697,-51.32982,546.53142,6.32926,-1514.08611,-0.19245,-0.1501,-1514.13606,-0.1859,-0.14106,2744.948095126,-1325.70989,-0.1793,-0.12942
10680,10829,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,JQZFFDVNDGZCKS-UHFFFAOYSA-N,-4.797,241.49969,-13.69941,442.72503,5.47734,-1166.99339,-0.15093,-0.08021,-1167.00905,-0.14376,-0.07272,1552.572948581,-2442.37815,-0.18852,-0.12714
10681,10830,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,JRKBUPMRUZECOI-UHFFFAOYSA-N,-1.751,222.27763,-39.92303,416.26898,5.26022,-797.55848,-0.1153,-0.04288,-797.60377,-0.12438,-0.05202,1130.42539615,-848.59948,-0.10336,-0.04143
10682,10831,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,JRPNPAYBORABHP-UHFFFAOYSA-N,-0.737,254.73823,-34.8748,464.22669,5.6538,-948.9073,-0.14858,-0.09111,-948.94295,-0.15025,-0.09565,1436.641432113,-1067.85903,-0.14762,-0.07667
10683,10832,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JSAPCOLGMNQKHI-UHFFFAOYSA-N,-1.01,224.17008,-16.12806,417.45341,5.26994,-869.54885,-0.14012,-0.06869,-869.5675,-0.13843,-0.06522,1143.412245975,-3689.21752,-0.20945,-0.14772
10684,10833,c1ccc(N)c(c12)C=C3C(N2)=CC(N)=CN3,JSIHVJOPFYOZEY-UHFFFAOYSA-N,-2.898,214.87973,-24.333,402.39319,5.14635,-722.404,-0.11863,-0.04972,-722.43235,-0.12643,-0.05706,1042.205825887,-1514.10135,-0.18404,-0.13278
10685,10834,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,JSMKMOVKELNXKK-UHFFFAOYSA-N,-3.454,295.03176,-43.26465,517.99444,6.09506,-1325.70769,-0.1787,-0.12525,-1325.74903,-0.17783,-0.12677,2264.473333795,-3689.22278,-0.21913,-0.15118
10686,10835,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,JSMXUCNDZCWSSX-UHFFFAOYSA-N,-1.947,238.45219,-17.02096,441.05456,5.46363,-1067.84231,-0.14903,-0.08016,-1067.86213,-0.14124,-0.07157,1373.739587946,-1137.32034,-0.167,-0.12939
10687,10836,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,JSXWHJVJZYPDLH-UHFFFAOYSA-N,-1.161,242.56146,-38.17681,446.6897,5.50988,-793.28714,-0.10637,-0.04084,-793.33141,-0.11689,-0.04973,1253.736677393,-1137.32949,-0.16812,-0.10867
10688,10837,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,JSYMMASIRCJDHT-UHFFFAOYSA-N,-3.439,227.11257,-40.87902,423.23785,5.31742,-872.70927,-0.11491,-0.05116,-872.75475,-0.12279,-0.05747,1257.951194848,-793.30269,-0.10895,-0.04144
10689,10838,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,JTBNQNVYSCKFTN-UHFFFAOYSA-N,-4.586,222.86094,-35.04354,418.19186,5.276,-797.55357,-0.11775,-0.05193,-797.59375,-0.12354,-0.05635,1122.341005162,-1167.01862,-0.15173,-0.08187
10690,10839,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,JTDQMFWNDOBSOP-UHFFFAOYSA-N,-0.759,296.50658,-46.34965,526.9188,6.1683,-1325.6903,-0.19385,-0.13727,-1325.73756,-0.18401,-0.1316,2240.533969409,-1167.01106,-0.15304,-0.08615
10691,10840,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,JUKHNOCGYCVEHH-UHFFFAOYSA-N,-1.998,219.02932,-29.38582,408.31663,5.19496,-797.56161,-0.11194,-0.04771,-797.59411,-0.12205,-0.05598,1165.889540438,-738.00306,-0.11152,-0.04238
10692,10841,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,JUQZLSIDMGXHNX-UHFFFAOYSA-N,-0.753,210.79518,-22.03982,397.72138,5.10801,-647.25289,-0.12266,-0.05148,-647.27813,-0.12971,-0.05754,914.821358885,-3065.80117,-0.19203,-0.13918
10693,10842,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,JUTCSCPPQZVCRF-UHFFFAOYSA-N,-1.871,234.92454,-13.75911,433.04462,5.3979,-1067.84701,-0.14764,-0.07567,-1067.86276,-0.14279,-0.07193,1421.318198671,-1067.86781,-0.14852,-0.07729
10694,10843,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,JUZNHCSXSWHPSM-UHFFFAOYSA-N,-1.876,256.00061,-47.8366,464.62674,5.65708,-903.87157,-0.10448,-0.0391,-903.92361,-0.11598,-0.04965,1549.897338849,-1818.96506,-0.16762,-0.09625
10695,10844,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C=CN3,JVSWBNKNUPGIFZ-UHFFFAOYSA-N,-3.323,221.30391,-34.64636,413.82799,5.24019,-797.55584,-0.1157,-0.04719,-797.59538,-0.12299,-0.05438,1140.894373274,-872.72093,-0.114,-0.05148
10696,10845,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,JVVAFICVFOWCLD-UHFFFAOYSA-N,-4.852,290.63039,-49.36531,539.89538,6.2748,-1325.68084,-0.17255,-0.11414,-1325.7314,-0.17328,-0.11555,2354.742416816,-3689.21871,-0.21756,-0.15319
10697,10846,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,JWAMLESMYMMABN-UHFFFAOYSA-N,-4.844,277.76025,-40.0121,500.24503,5.9494,-1137.31726,-0.1644,-0.11259,-1137.35549,-0.16572,-0.1148,1824.696389166,-3689.22212,-0.21108,-0.1542
10698,10847,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)C=CN3,JXHFSDXVHGFBOO-UHFFFAOYSA-N,-3.136,215.68457,-23.14131,405.76612,5.17403,-627.39602,-0.11809,-0.05014,-627.42306,-0.12585,-0.05704,900.678425652,-1325.71837,-0.1798,-0.12451
10699,10848,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,JXKPNZDASISJTF-UHFFFAOYSA-N,-1.132,224.98503,-17.95914,419.79482,5.28916,-869.55205,-0.14127,-0.0735,-869.57307,-0.13784,-0.06889,1129.112781203,-2442.39049,-0.18584,-0.11535
10700,10849,Fc1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,JXRYEGUUDGQFFF-UHFFFAOYSA-N,-4.731,331.48801,-63.5141,602.387,6.78765,-1702.45269,-0.20742,-0.1543,-1702.51655,-0.19442,-0.13856,3280.871059268,-968.71381,-0.14348,-0.07321
10701,10850,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,JYCCWCONTXYNRO-UHFFFAOYSA-N,-1.317,422.2685,-50.09057,713.60935,7.70043,-4312.5594,-0.22578,-0.1703,-4312.61512,-0.20894,-0.15402,6585.834207236,-968.7111,-0.14553,-0.07763
10702,10851,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC(O)=CN3,JYNMMPRZSUNTJW-UHFFFAOYSA-N,-2.596,349.15709,-41.44726,594.55783,6.7234,-3065.75581,-0.2043,-0.13995,-3065.80413,-0.18791,-0.12365,4194.363407108,-4312.62922,-0.22961,-0.16944
10703,10852,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,JZTSAGWFSRZFQK-UHFFFAOYSA-N,-0.7,380.14689,-41.33768,668.43304,7.32968,-3689.15739,-0.2058,-0.15252,-3689.20528,-0.18807,-0.13873,5405.371634298,-947.88052,-0.10783,-0.03861
10704,10853,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,JZVWZOYLDSIPDC-UHFFFAOYSA-N,-0.728,390.13686,-44.62201,679.11401,7.41734,-3689.17567,-0.21403,-0.15396,-3689.22599,-0.1906,-0.13485,5120.626755023,-872.72194,-0.11205,-0.04289
10705,10854,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,JZWMLCAQPUBQAB-UHFFFAOYSA-N,-1.839,226.12999,-40.02948,420.42187,5.2943,-872.70295,-0.11203,-0.04671,-872.74746,-0.1205,-0.05464,1273.663939321,-1818.95945,-0.16615,-0.11544
10706,10855,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,KAIYSMLFLUQTTA-UHFFFAOYSA-N,-1.366,227.27907,-38.23114,423.59822,5.32037,-872.71375,-0.11311,-0.04383,-872.75695,-0.12223,-0.05283,1258.698353625,-968.70252,-0.14301,-0.06976
10707,10856,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,KAJJYRZGCSPZDD-UHFFFAOYSA-N,-4.651,237.9319,-13.92831,439.76499,5.45305,-1067.83927,-0.14869,-0.07385,-1067.85511,-0.14242,-0.06702,1393.364648708,-948.92989,-0.15555,-0.10068
10708,10857,c1cc(F)c(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,KASZTVPLTFAGCQ-UHFFFAOYSA-N,-4.502,230.08447,-45.87153,425.73247,5.33789,-947.86048,-0.10774,-0.04831,-947.91062,-0.11967,-0.05724,1415.592872893,-2442.38652,-0.17952,-0.12408
10709,10858,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,KBOJIBBOXZRTBG-UHFFFAOYSA-N,-0.81,220.59142,-34.17294,412.05571,5.22565,-797.55707,-0.11697,-0.05075,-797.59629,-0.12533,-0.05848,1155.733388312,-793.30062,-0.1083,-0.04461
10710,10859,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C=C(N3)O,KCGOVRPPYYWMBN-UHFFFAOYSA-N,-2.599,332.87092,-64.84722,616.95281,6.90719,-1702.4653,-0.19328,-0.13989,-1702.52977,-0.18971,-0.13755,3292.409796596,-947.87571,-0.10834,-0.04505
10711,10860,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,KDFLVVFYNVVNCU-UHFFFAOYSA-N,-2.695,227.62073,-37.20816,424.49531,5.32773,-872.70863,-0.11529,-0.04877,-872.75111,-0.12311,-0.0551,1256.77131975,-948.93904,-0.16066,-0.10679
10712,10861,c1cccc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,KDKIHOPMBUUQOW-UHFFFAOYSA-N,-1.321,217.11518,-26.50645,408.24112,5.19434,-722.39997,-0.12108,-0.05539,-722.43054,-0.12592,-0.05935,1015.296093109,-793.29964,-0.10737,-0.03972
10713,10862,c1cccc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,KEUVAXUTCTVYTB-UHFFFAOYSA-N,-4.914,223.94694,-24.02858,418.49573,5.2785,-682.69284,-0.11839,-0.04681,-682.72139,-0.12639,-0.0536,1029.523968982,-1137.29205,-0.15323,-0.09617
10714,10863,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,KEXHHQQOMITJBK-UHFFFAOYSA-N,-2.766,231.53637,-13.88325,429.64711,5.37001,-968.70321,-0.14421,-0.06656,-968.71893,-0.14047,-0.06326,1263.050995531,-1067.86758,-0.14734,-0.07402
10715,10864,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,KFCIIOQGSXYQOD-UHFFFAOYSA-N,-1.419,222.2724,-39.18379,416.43496,5.26159,-797.55364,-0.11651,-0.05441,-797.59765,-0.12279,-0.0587,1120.931278182,-3065.80227,-0.2005,-0.13261
10716,10865,Nc1ccc(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,KFNRVSUPROZJEH-UHFFFAOYSA-N,-3.068,275.22489,-36.1428,490.70619,5.87111,-1137.32125,-0.17144,-0.11631,-1137.35617,-0.1747,-0.1191,1871.832102764,-737.99463,-0.10221,-0.04368
10717,10866,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,KFYIKDHVEJTUPI-UHFFFAOYSA-N,-2.771,248.17002,-12.53368,453.40736,5.56501,-1266.13767,-0.15713,-0.08691,-1266.15187,-0.14798,-0.07905,1691.455344092,-903.89473,-0.10535,-0.0401
10718,10867,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,KGJDXAFQNYCIQZ-UHFFFAOYSA-N,-2.712,231.02813,-14.66309,428.64895,5.36182,-968.70054,-0.14309,-0.06942,-968.71765,-0.13896,-0.06342,1268.989872621,-1067.86762,-0.14772,-0.07146
10719,10868,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,KHOWLPVMLBEQAM-UHFFFAOYSA-N,-3.162,252.87862,-44.74611,460.60405,5.62407,-848.58152,-0.10363,-0.04714,-848.63305,-0.11783,-0.04509,1390.201124929,-968.72033,-0.14088,-0.07057
10720,10869,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,KHXJYFXWQCXFOP-UHFFFAOYSA-N,-2.5,428.43245,-51.09897,728.35808,7.82147,-4312.57998,-0.23056,-0.16332,-4312.63766,-0.20985,-0.14227,6459.003576979,-1514.11301,-0.19145,-0.14954
10721,10870,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,KIIPWOYECPEYPF-UHFFFAOYSA-N,-4.596,224.95471,-13.54292,419.64469,5.28793,-869.55596,-0.14025,-0.06445,-869.57124,-0.13926,-0.0646,1144.239424005,-1167.01001,-0.15044,-0.07995
10722,10871,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,KJNFOSRZVFYSDM-UHFFFAOYSA-N,-1.21,224.58155,-38.84581,416.75096,5.26418,-872.70636,-0.10447,-0.04222,-872.74677,-0.11604,-0.05218,1292.042590154,-797.57262,-0.11529,-0.04291
10723,10872,c1ccc(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,KJSGNEHDSLTZJK-UHFFFAOYSA-N,-3.012,318.12019,-53.34998,553.91839,6.38988,-1514.08846,-0.19367,-0.144,-1514.14137,-0.18549,-0.13353,2708.98024343,-948.92329,-0.14835,-0.09116
10724,10873,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,KKDFFEFOMNOQQW-UHFFFAOYSA-N,-3.472,226.88923,-37.82707,422.75669,5.31347,-872.70761,-0.11201,-0.04026,-872.75361,-0.12049,-0.04872,1270.725296963,-869.56248,-0.13986,-0.06831
10725,10874,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,KKFITWBBZIYBNO-UHFFFAOYSA-N,-4.663,223.92968,-27.34166,417.84183,5.27313,-682.68865,-0.11325,-0.04535,-682.72003,-0.12158,-0.04977,1025.742645949,-722.4166,-0.11873,-0.04978
10726,10875,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,KKTHSFHZCHECPD-UHFFFAOYSA-N,-4.5,333.69669,-67.30717,612.54186,6.87099,-1702.4612,-0.19368,-0.13999,-1702.5286,-0.18828,-0.13441,3263.90619119,-1325.73082,-0.17829,-0.12494
10727,10876,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,KLCHHNVYLFVDBI-UHFFFAOYSA-N,-1.947,231.52606,-28.84076,431.18211,5.38261,-760.49946,-0.14112,-0.08032,-760.53058,-0.14279,-0.0862,1086.790846575,-1067.85845,-0.14863,-0.08015
10728,10877,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,KLESDSMHCMIJFW-UHFFFAOYSA-N,-4.769,255.17963,-30.5812,465.75864,5.66637,-948.91353,-0.14848,-0.10525,-948.94294,-0.15036,-0.10978,1435.557089087,-793.30523,-0.10654,-0.04136
10729,10878,c1c(O)cc(O)c(c12)C=C3C(N2)=CC=C(N3)O,KLHQTYHZQWEGOG-UHFFFAOYSA-N,-3.044,232.31877,-31.96155,429.69654,5.37042,-737.98774,-0.1145,-0.04687,-738.02521,-0.12407,-0.05471,1148.599065835,-872.72346,-0.11525,-0.05191
10730,10879,O=C(O)c1cccc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,KLSDWWGHYIMGRH-UHFFFAOYSA-N,-2.71,230.51694,-15.05052,426.9434,5.34783,-968.70535,-0.14171,-0.07012,-968.72273,-0.13783,-0.06563,1268.250662877,-797.56727,-0.11758,-0.05223
10731,10880,c1ccc(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,KMDIWOBSJZYGLF-UHFFFAOYSA-N,-4.234,226.70106,-39.37494,421.49768,5.30313,-872.71137,-0.10997,-0.04238,-872.75567,-0.12048,-0.04867,1274.846166847,-1325.71467,-0.19298,-0.13657
10732,10881,Oc1cccc(c12)C(O)=C3C(N2)=CC=CN3,KMLCLEODTBJUDX-UHFFFAOYSA-N,-3.19,250.19539,-42.15761,454.19699,5.57149,-848.5794,-0.10485,-0.03923,-848.62916,-0.11708,-0.04631,1401.638577881,-797.57431,-0.112,-0.04778
10733,10882,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,KNDBBUGGMMJKHG-UHFFFAOYSA-N,-1.712,445.78806,-46.43327,700.03478,7.58903,-4935.9654,-0.23297,-0.17553,-4936.01553,-0.21527,-0.15847,8005.866377331,-647.26443,-0.12291,-0.05176
10734,10883,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,KNIIPAMHMIXOPD-UHFFFAOYSA-N,-4.656,296.02513,-33.52477,527.79019,6.17545,-1818.93649,-0.16386,-0.10672,-1818.97388,-0.1557,-0.10086,2111.869426607,-1067.86259,-0.14729,-0.07563
10735,10884,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC=C(N3)N,KOEDRJGZUHKTRI-UHFFFAOYSA-N,-3.387,280.08024,-25.46836,503.22512,5.97385,-1818.94628,-0.16427,-0.10469,-1818.97563,-0.15475,-0.09927,2237.359014446,-903.89059,-0.1046,-0.03943
10736,10885,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CC(O)=CN3,KOIFVQQKJBWAIQ-UHFFFAOYSA-N,-2.614,356.36632,-61.54459,624.57529,6.96975,-1890.85665,-0.20077,-0.14498,-1890.91571,-0.19315,-0.13722,3786.922318053,-797.57089,-0.1156,-0.04713
10737,10886,c1c(O)ccc(c12)C=C3C(N2)=CC(O)=C(N3)O,KQFXOSGPKJDFBU-UHFFFAOYSA-N,-3.125,231.60708,-17.87261,430.23154,5.37481,-968.69901,-0.1442,-0.0765,-968.71999,-0.1385,-0.06953,1250.209273682,-1325.70447,-0.17197,-0.11385
10738,10887,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,KROMKDBYUWZUCG-UHFFFAOYSA-N,-1.556,428.49302,-45.73179,736.12428,7.88521,-4312.57729,-0.23033,-0.16564,-4312.62799,-0.20968,-0.14583,6445.003818912,-1137.33575,-0.16401,-0.11242
10739,10888,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC=CN3,KRQRGKUIVHLANK-UHFFFAOYSA-N,-3.149,268.50828,-51.14868,482.47139,5.80353,-959.1738,-0.10346,-0.04802,-959.23133,-0.11587,-0.04134,1671.349175436,-627.4071,-0.1183,-0.05041
10740,10889,Oc1cccc(c12)C=C3C(N2)=CC=CN3,KSRGMDQILZVSBN-UHFFFAOYSA-N,-3.426,361.84599,-52.05524,617.79288,6.91409,-3065.75325,-0.1974,-0.13597,-3065.81256,-0.17575,-0.12189,3979.266231349,-869.56537,-0.14111,-0.07338
10741,10890,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,KSUJTKPOOVJZHW-UHFFFAOYSA-N,-4.752,219.74152,-16.4111,413.0852,5.23409,-770.40612,-0.13534,-0.06307,-770.42489,-0.13447,-0.06178,1003.987636673,-1702.48201,-0.2064,-0.15328
10742,10891,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,KSZCSCZMJWGYTI-UHFFFAOYSA-N,-3.501,231.23537,-44.83416,429.3523,5.36759,-947.85904,-0.11172,-0.0507,-947.91117,-0.12187,-0.05785,1400.909382727,-4312.60224,-0.22421,-0.1691
10743,10892,c1c(O)ccc(c12)C(O)=C3C(N2)=CC=C(N3)O,KSZLUEJQPBFUDJ-UHFFFAOYSA-N,-3.131,451.87289,-44.75452,756.3525,8.05121,-4935.96322,-0.23215,-0.1724,-4936.01302,-0.21218,-0.15333,7901.024503787,-3065.78844,-0.20313,-0.13912
10744,10893,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,KTINJCDLBXNWNU-UHFFFAOYSA-N,-1.959,297.23186,-49.04149,521.93287,6.12738,-1325.69612,-0.17675,-0.12825,-1325.74485,-0.17072,-0.12533,2257.987621356,-3689.19447,-0.20455,-0.15129
10745,10894,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,KUFVONHNAMFKQH-UHFFFAOYSA-N,-1.946,244.26129,-36.04539,450.50473,5.54119,-793.28356,-0.10785,-0.0447,-793.32528,-0.11817,-0.05474,1258.324147981,-3689.21449,-0.21255,-0.15264
10746,10895,c1cc(N)cc(c12)C=C3C(N2)=CC=CN3,KUGXHOTUUWHUMN-UHFFFAOYSA-N,-3.289,398.69497,-53.00031,695.33931,7.55049,-3689.16876,-0.21694,-0.15271,-3689.22799,-0.19884,-0.13552,5226.762014166,-872.71803,-0.11176,-0.04642
10747,10896,c1cc(F)c(F)c(c12)C=C3C(N2)=CC(F)=CN3,KVHMPZZKHSZILI-UHFFFAOYSA-N,-4.002,300.62676,-48.95021,534.28992,6.2288,-1325.71403,-0.17318,-0.10953,-1325.76092,-0.1731,-0.1101,2236.856612466,-872.72936,-0.1132,-0.04419
10748,10897,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,KVIDGPIKBIZNGT-UHFFFAOYSA-N,-1.787,212.60751,-16.92449,401.0506,5.13533,-671.25483,-0.1296,-0.05961,-671.27441,-0.13137,-0.06033,899.601632306,-1067.85494,-0.1483,-0.07384
10749,10898,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,KVQRGPXZWQIKSR-UHFFFAOYSA-N,-0.742,370.32808,-45.64093,643.0287,7.12119,-3065.76378,-0.19412,-0.14151,-3065.81499,-0.17701,-0.12655,3974.247164183,-947.87651,-0.10796,-0.04877
10750,10899,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,KVRNKJHUWUUEMP-UHFFFAOYSA-N,-1.098,236.12182,-46.11172,435.53785,5.41836,-1023.01174,-0.10572,-0.0465,-1023.06714,-0.11881,-0.05628,1559.070977873,-797.57022,-0.11697,-0.05071
10751,10900,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,KWCWAQRSXXBHLK-UHFFFAOYSA-N,-0.929,232.30135,-15.48789,431.20054,5.38276,-968.69239,-0.14384,-0.07,-968.71011,-0.1392,-0.06493,1253.342588579,-1702.49256,-0.19246,-0.13926
10752,10901,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,KWKPWZOUSNMYIE-UHFFFAOYSA-N,-0.974,251.56071,-32.4461,459.33261,5.61364,-948.91202,-0.15822,-0.09875,-948.9447,-0.1595,-0.10299,1457.832805394,-872.72439,-0.11518,-0.04918
10753,10902,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,KWKXBULQFOHHCW-UHFFFAOYSA-N,-2.977,254.69022,-34.06518,464.72517,5.65789,-948.90674,-0.14475,-0.0918,-948.94163,-0.14543,-0.09716,1446.298036338,-722.41221,-0.12096,-0.05575
10754,10903,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CC=C(N3)O,KWLCMFNAQNVBQG-UHFFFAOYSA-N,-2.567,243.5726,-34.43801,449.41665,5.53226,-793.28826,-0.10879,-0.04342,-793.32823,-0.12056,-0.05415,1261.398291383,-682.7057,-0.11831,-0.04701
10755,10904,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,KWLLALPHVUYOQQ-UHFFFAOYSA-N,-4.725,425.63828,-39.64073,726.86626,7.80923,-4312.58966,-0.22863,-0.16343,-4312.63343,-0.20687,-0.14215,6428.504486042,-968.71872,-0.14384,-0.06613
10756,10905,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,KWTHRIQOVMEJED-UHFFFAOYSA-N,-2.529,232.58257,-45.28069,430.95649,5.38076,-947.85505,-0.11361,-0.05249,-947.90612,-0.1242,-0.05583,1407.124975647,-797.56619,-0.11666,-0.05485
10757,10906,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CC=CN3,KWVMUWLTZQKWRQ-UHFFFAOYSA-N,-3.127,232.70748,-42.29753,431.32519,5.38379,-947.85763,-0.11373,-0.05266,-947.90485,-0.1229,-0.05314,1400.145107302,-1137.34008,-0.17115,-0.11604
10758,10907,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,KWXRVASQTAJRDS-UHFFFAOYSA-N,-1.788,231.61719,-41.11379,428.60163,5.36143,-947.86392,-0.11139,-0.04362,-947.91135,-0.12061,-0.05248,1404.40991088,-1266.155,-0.15653,-0.08674
10759,10908,Oc1c(O)ccc(c12)C=C3C(N2)=CC(O)=C(N3)O,KYFNAJSBKWDAIV-UHFFFAOYSA-N,-2.581,327.19312,-42.59218,581.37036,6.61517,-2442.3547,-0.18276,-0.1222,-2442.40409,-0.16633,-0.11024,3075.94874005,-968.71496,-0.14285,-0.06927
10760,10909,c1cccc(c12)C=C3C(N2)=CC(O)=C(N3)O,KYIFGLKJMIGYRR-UHFFFAOYSA-N,-3.133,332.03397,-40.81159,581.30663,6.61465,-2442.35759,-0.18398,-0.12236,-2442.40411,-0.16391,-0.10729,2920.828635479,-848.60033,-0.10379,-0.04708
10761,10910,c1ccc(N)c(c12)C=C3C(N2)=C(N)C=CN3,KYQDFBCTGYFXAS-UHFFFAOYSA-N,-3.036,253.6551,-40.38158,465.17165,5.66156,-848.5822,-0.1048,-0.04194,-848.62853,-0.11684,-0.05353,1391.587070423,-4312.62507,-0.22875,-0.16169
10762,10911,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)C=C(F)N3,KYSORJSOWIVTRO-UHFFFAOYSA-N,-4.494,311.84958,-50.79115,553.84503,6.38928,-1514.08673,-0.1901,-0.13929,-1514.13628,-0.1845,-0.13434,2759.756761245,-869.56964,-0.13991,-0.06421
10763,10912,c1c(O)c(O)cc(c12)C=C3C(N2)=CC(O)=CN3,KYSVVUYCIHCUEY-UHFFFAOYSA-N,-3.028,218.7321,-16.11203,410.34484,5.2116,-770.4034,-0.13667,-0.06837,-770.42172,-0.13605,-0.06667,1017.152362385,-872.72111,-0.10438,-0.04218
10764,10913,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,KZAICYHAEXLUMV-UHFFFAOYSA-N,-1.851,224.48348,-14.82964,419.44583,5.28629,-869.54766,-0.14044,-0.06868,-869.56467,-0.13857,-0.0653,1148.076564778,-1514.11528,-0.19278,-0.14334
10765,10914,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,LAEIUFMWPZFIQE-UHFFFAOYSA-N,-5.344,400.36611,-49.03068,729.66579,7.8322,-3689.17416,-0.21047,-0.15629,-3689.22848,-0.1897,-0.13882,5131.633812001,-872.72248,-0.11173,-0.04035
10766,10915,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C=CN3,LAEPTSCUGKZKPW-UHFFFAOYSA-N,-4.245,237.9276,-15.50727,440.13031,5.45605,-1067.84816,-0.15099,-0.08273,-1067.86581,-0.1436,-0.07487,1383.194865482,-682.70154,-0.11333,-0.04516
10767,10916,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,LAWSMOTYXHSTPN-UHFFFAOYSA-N,-3.363,237.23867,-13.66783,437.44747,5.43403,-1067.84552,-0.14851,-0.07857,-1067.86089,-0.14225,-0.07199,1394.496333335,-1702.48939,-0.19289,-0.13942
10768,10917,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LBCRTEISXFOKEU-UHFFFAOYSA-N,-0.845,234.24356,-35.33612,434.31962,5.40836,-737.98309,-0.10659,-0.04452,-738.02117,-0.11717,-0.05397,1133.742861082,-760.51334,-0.14093,-0.08024
10769,10918,Fc1cccc(c12)C=C3C(N2)=C(F)C=C(F)N3,LBGPBYBUMRWUCO-UHFFFAOYSA-N,-4.149,268.17952,-38.61819,478.75885,5.77306,-1137.3004,-0.17165,-0.11657,-1137.33917,-0.17064,-0.11604,1909.661084114,-948.92903,-0.14829,-0.1053
10770,10919,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,LCDFFEPTPIHIJU-UHFFFAOYSA-N,-3.034,224.78833,-14.70382,419.22361,5.28447,-869.55717,-0.13927,-0.06683,-869.57392,-0.1371,-0.06518,1136.714962099,-738.00223,-0.11467,-0.04711
10771,10920,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,LCOJUAHZNMUJOJ-UHFFFAOYSA-N,-1.837,239.77634,-32.60063,438.35483,5.44148,-793.28041,-0.10348,-0.03955,-793.31684,-0.11534,-0.05012,1297.417963454,-968.71886,-0.14142,-0.06991
10772,10921,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,LCZXOJAVSQGJLJ-UHFFFAOYSA-N,-2.883,379.99202,-36.92975,629.19431,7.00766,-3689.18491,-0.22386,-0.15796,-3689.22537,-0.20366,-0.1383,5329.120131655,-872.72608,-0.11008,-0.04244
10773,10922,c1cccc(c12)C=C3C(N2)=C(N)C(N)=CN3,LDICOEIUOYSKCS-UHFFFAOYSA-N,-2.811,229.56408,-15.0088,425.24295,5.33387,-968.69868,-0.14374,-0.07432,-968.71629,-0.13961,-0.07147,1276.598086006,-848.59691,-0.10492,-0.03931
10774,10923,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,LDUQXDQCTVZNNU-UHFFFAOYSA-N,-1.764,274.76251,-38.1441,494.24682,5.90017,-1137.32168,-0.17081,-0.11566,-1137.35832,-0.17103,-0.1156,1841.808954634,-4936.01587,-0.23128,-0.17404
10775,10924,c1cccc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,LFUOHJCMUAVLGH-UHFFFAOYSA-N,-3.514,226.55184,-42.80266,420.93883,5.29855,-872.70817,-0.10986,-0.04354,-872.75693,-0.12244,-0.05219,1281.283653859,-1818.95727,-0.16352,-0.1064
10776,10925,O=C(O)c1cccc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,LFVLULQRGLNPRU-UHFFFAOYSA-N,-2.636,222.15054,-42.33147,415.52848,5.25415,-797.55154,-0.11511,-0.05256,-797.59949,-0.12373,-0.0588,1128.332644004,-1818.96766,-0.16389,-0.10443
10777,10926,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CC=CN3,LGFZTZZCRIWVDL-UHFFFAOYSA-N,-3.392,218.34804,-16.86259,409.73042,5.20656,-770.40822,-0.1345,-0.06367,-770.42778,-0.13445,-0.06215,1017.537916971,-1890.88621,-0.19996,-0.14412
10778,10927,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C=CN3,LGKPPKMEGGBVIC-UHFFFAOYSA-N,-4.478,236.15942,-12.93036,434.69878,5.41147,-1067.85082,-0.14658,-0.07342,-1067.86564,-0.14116,-0.06893,1411.897258998,-968.71295,-0.14398,-0.07654
10779,10928,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C=CN3,LHBMNIZVCPODMD-UHFFFAOYSA-N,-2.622,242.89507,-38.54832,447.43405,5.51599,-793.28557,-0.10965,-0.04281,-793.33074,-0.12079,-0.05215,1261.838798372,-4312.62209,-0.22868,-0.1643
10780,10929,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,LHDFJGCSLZBXJO-UHFFFAOYSA-N,-3.577,224.77515,-14.49989,419.58151,5.28741,-869.5564,-0.13999,-0.07113,-869.57313,-0.13752,-0.06975,1138.106397774,-959.19472,-0.10324,-0.04816
10781,10930,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,LHGXLYMDAXFYIZ-UHFFFAOYSA-N,-0.735,288.22088,-46.47397,532.20553,6.21169,-1325.688,-0.1841,-0.12942,-1325.73398,-0.18063,-0.12676,2326.325508895,-3065.78462,-0.19641,-0.13531
10782,10931,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,LIFSXPCHCZMQNB-UHFFFAOYSA-N,-1.845,384.2153,-44.55215,657.37823,7.23895,-3689.17176,-0.21268,-0.15437,-3689.22306,-0.19012,-0.1365,5204.211167645,-770.41769,-0.13522,-0.06296
10783,10932,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CC=CN3,LIWXTQSIWUMLNB-UHFFFAOYSA-N,-1.365,236.80075,-15.06016,437.68604,5.43599,-1067.84927,-0.15031,-0.07793,-1067.8667,-0.14376,-0.07047,1398.655697588,-947.87521,-0.11158,-0.05071
10784,10933,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,LIYKPUONJUESPP-UHFFFAOYSA-N,-1.708,248.45775,-32.07938,450.86842,5.54417,-948.90166,-0.15302,-0.10561,-948.9364,-0.1537,-0.10961,1471.498744629,-4936.01513,-0.23037,-0.17078
10785,10934,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC(F)=CN3,LJNICFCPTVIPAB-UHFFFAOYSA-N,-4.33,215.60233,-17.84591,406.07469,5.17656,-627.39563,-0.12226,-0.04982,-627.41637,-0.12878,-0.0556,913.630383427,-1325.71967,-0.17627,-0.12783
10786,10935,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LJUZSVOGAFJSNT-UHFFFAOYSA-N,-0.841,221.04469,-29.33336,412.79723,5.23173,-797.55343,-0.11411,-0.04591,-797.58967,-0.1221,-0.05517,1157.489483938,-793.30041,-0.10784,-0.0452
10787,10936,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,LJYWFGRYJPEQQD-UHFFFAOYSA-N,-3.381,249.4353,-39.69215,454.61634,5.57493,-848.5765,-0.09735,-0.03411,-848.62093,-0.1104,-0.04617,1407.737131141,-3689.20709,-0.21564,-0.15163
10788,10937,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,LKMWAAWHUWOPFO-UHFFFAOYSA-N,-1.135,252.42123,-40.69288,462.24006,5.6375,-848.58086,-0.10055,-0.04472,-848.62686,-0.11358,-0.04532,1398.412653555,-1325.73758,-0.17266,-0.10907
10789,10938,c1c(F)ccc(c12)C=C3C(N2)=CC=C(F)N3,LLIOELFNJQTODB-UHFFFAOYSA-N,-4.002,223.13768,-21.02533,416.22523,5.25986,-682.6943,-0.11976,-0.04966,-682.71762,-0.12732,-0.05664,1039.971916746,-671.26437,-0.12962,-0.05968
10790,10939,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,LLIRGQDBZOUEQP-UHFFFAOYSA-N,-2.776,216.70346,-29.75506,407.66549,5.18962,-722.40548,-0.11877,-0.04866,-722.43842,-0.12683,-0.05709,1021.098512308,-3065.79644,-0.19317,-0.14072
10791,10940,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LLLQBZMRXBDQQB-UHFFFAOYSA-N,-0.731,320.79723,-34.98153,552.63143,6.37932,-2442.35161,-0.18689,-0.12789,-2442.39161,-0.17396,-0.11722,3115.53985923,-1023.02941,-0.10551,-0.04629
10792,10941,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,LLNKWJDEWXKLSR-UHFFFAOYSA-N,-1.699,231.68382,-40.43797,429.39277,5.36793,-947.86114,-0.1091,-0.03824,-947.91028,-0.11991,-0.04799,1412.824428644,-968.70659,-0.1435,-0.06998
10793,10942,c1cc(N)cc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,LLVJUHBOFFPJLR-UHFFFAOYSA-N,-3.094,249.60824,-37.30618,456.69502,5.59199,-848.57739,-0.10159,-0.0427,-848.61939,-0.11458,-0.05382,1409.335557461,-948.92719,-0.15813,-0.09868
10794,10943,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,LMDLCEYPBUWRPA-UHFFFAOYSA-N,-0.695,225.95846,-27.78124,422.10126,5.30809,-682.68898,-0.11573,-0.05037,-682.72092,-0.12329,-0.05729,1013.278483151,-948.92161,-0.14472,-0.09216
10795,10944,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,LMLDNBMBFQROEU-UHFFFAOYSA-N,-1.716,397.45133,-48.2199,691.70031,7.52063,-3689.17388,-0.21877,-0.15302,-3689.22875,-0.19633,-0.1306,5141.043625715,-793.3048,-0.10892,-0.04373
10796,10945,c1c(F)ccc(c12)C=C3C(N2)=CC=CN3,LNPAEVJIGGCWDT-UHFFFAOYSA-N,-3.611,235.34376,-15.43569,432.99251,5.39747,-1067.84225,-0.14743,-0.07601,-1067.86036,-0.14159,-0.07043,1410.317586632,-4312.63631,-0.22686,-0.16174
10797,10946,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,LPAQVYIBWJZKGV-UHFFFAOYSA-N,-1.156,252.35568,-31.0774,461.37907,5.63043,-948.90228,-0.15708,-0.12117,-948.93431,-0.15382,-0.12413,1445.340318027,-947.87225,-0.11338,-0.05263
10798,10947,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,LPBDUGJQFJVJIJ-UHFFFAOYSA-N,-2.984,290.72543,-37.46721,517.17367,6.08833,-1818.93733,-0.1723,-0.10106,-1818.98004,-0.16374,-0.09342,2157.900637678,-947.8748,-0.11343,-0.05278
10799,10948,c1c(F)ccc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,LPZVPLSARAIGDF-UHFFFAOYSA-N,-4.688,358.58612,-72.90115,618.93621,6.92347,-1890.84439,-0.19978,-0.15498,-1890.91738,-0.19216,-0.14582,3770.626021702,-947.88157,-0.11113,-0.04342
10800,10949,c1cccc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,LQKDTKNDLKWQIS-UHFFFAOYSA-N,-2.745,217.50322,-15.20296,407.47349,5.18804,-770.40773,-0.13596,-0.06396,-770.42516,-0.13654,-0.06405,1029.530554046,-2442.38017,-0.18223,-0.12187
10801,10950,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC=CN3,LQRQQSFJEGVJBS-UHFFFAOYSA-N,-3.14,235.36456,-12.23937,433.48483,5.40151,-1067.85506,-0.14797,-0.07657,-1067.86887,-0.14378,-0.07395,1419.844303614,-2442.38481,-0.18332,-0.12204
10802,10951,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CC=C(N3)N,LSHFAAGXRMPLAC-UHFFFAOYSA-N,-3.391,253.22111,-39.66345,464.57369,5.65665,-848.58213,-0.10582,-0.04211,-848.62788,-0.11801,-0.05365,1383.908007604,-848.59935,-0.10463,-0.04235
10803,10952,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LSZZSVKKRHXAFJ-UHFFFAOYSA-N,-0.851,248.33229,-24.1975,451.34458,5.54808,-1195.52109,-0.14234,-0.07922,-1195.54855,-0.14095,-0.08162,1436.827137139,-1514.11302,-0.1894,-0.13868
10804,10953,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,LTHJCPARPXVKGO-UHFFFAOYSA-N,-2.972,224.07027,-15.00113,417.7528,5.2724,-869.55416,-0.13945,-0.06755,-869.57145,-0.13753,-0.06406,1147.400663466,-770.4154,-0.13663,-0.06833
10805,10954,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,LTUAOAGKSPAEDF-UHFFFAOYSA-N,-2.964,251.48832,-33.48769,459.46277,5.61471,-948.91436,-0.15854,-0.08964,-948.94862,-0.15919,-0.09524,1455.028966067,-869.56134,-0.14025,-0.06835
10806,10955,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC=C(N3)O,LTWSKLYBFYGVBY-UHFFFAOYSA-N,-2.561,235.5516,-44.03334,434.09458,5.40651,-1023.01191,-0.10804,-0.05004,-1023.06003,-0.11869,-0.05674,1553.197187609,-3689.21327,-0.20929,-0.15527
10807,10956,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,LUQMISQASKXHFZ-UHFFFAOYSA-N,-1.316,352.30795,-74.79363,647.33349,7.15652,-1890.84286,-0.19651,-0.13989,-1890.91765,-0.19281,-0.13764,3854.398092791,-1067.86459,-0.15062,-0.08271
10808,10957,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,LVAPQWTZHCDQCZ-UHFFFAOYSA-N,-1.453,249.53307,-39.5667,452.66402,5.55891,-848.58417,-0.10764,-0.03905,-848.62749,-0.11814,-0.04652,1414.076625232,-1067.86187,-0.1481,-0.07832
10809,10958,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,LVBOSYYFBHTDFU-UHFFFAOYSA-N,-3.378,219.70448,-18.14012,412.70951,5.23101,-770.40327,-0.13502,-0.06824,-770.42418,-0.13363,-0.06583,1002.56157499,-737.99778,-0.10691,-0.04495
10810,10959,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,LVCQEUQTJPLBCV-UHFFFAOYSA-N,-1.962,272.38232,-45.44696,488.49537,5.85297,-1137.29343,-0.173,-0.12487,-1137.34106,-0.16903,-0.11877,1836.976381693,-1137.31912,-0.1711,-0.11625
10811,10960,Fc1cccc(c12)C=C3C(N2)=CC(F)=CN3,LVNUIUXXVFAWRP-UHFFFAOYSA-N,-3.911,234.36414,-33.04038,435.11715,5.41491,-737.9898,-0.11244,-0.04424,-738.02753,-0.12231,-0.05264,1133.851827264,-869.57068,-0.13897,-0.0666
10812,10961,Fc1cccc(c12)C=C3C(N2)=C(F)C(F)=CN3,LWLUCAZLOAQWPO-UHFFFAOYSA-N,-4.23,313.18766,-57.32546,576.56079,6.5757,-1514.07554,-0.18483,-0.13185,-1514.13323,-0.18152,-0.1304,2818.757793695,-793.29672,-0.10386,-0.03965
10813,10962,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,LXOACSFIKFRCQD-UHFFFAOYSA-N,-0.713,450.0335,-44.73179,732.00555,7.8514,-4935.97129,-0.23505,-0.17406,-4936.02112,-0.21516,-0.15543,7852.204280649,-3689.22368,-0.22244,-0.15668
10814,10963,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,LXOAVNRAWQBGQM-UHFFFAOYSA-N,-4.657,277.85619,-51.38246,501.27451,5.95785,-1137.28837,-0.16729,-0.11677,-1137.34204,-0.15857,-0.11837,1769.459175486,-968.71438,-0.14331,-0.07396
10815,10964,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,LXWGPNKXIOBFGA-UHFFFAOYSA-N,-4.786,321.37673,-63.29374,577.51224,6.58351,-1514.06862,-0.16886,-0.12723,-1514.13215,-0.16876,-0.1282,2733.266745783,-1137.34031,-0.1705,-0.11544
10816,10965,Nc1c(N)ccc(c12)C=C3C(N2)=CC(N)=CN3,LYIFSBOAGGVECG-UHFFFAOYSA-N,-3.041,226.29959,-39.52788,420.65511,5.29622,-872.70303,-0.11034,-0.04699,-872.74745,-0.11891,-0.05364,1272.915397344,-872.72324,-0.11003,-0.04351
10817,10966,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,LZOZNPLHBGLZED-UHFFFAOYSA-N,-1.705,253.25761,-26.57691,465.08072,5.66081,-1195.51667,-0.15065,-0.09198,-1195.54697,-0.1469,-0.08951,1387.345216499,-797.56536,-0.11523,-0.05283
10818,10967,c1c(F)ccc(c12)C(F)=C3C(N2)=CC=C(F)N3,MAHKKZSIPGAFQF-UHFFFAOYSA-N,-4.197,298.57999,-50.16609,525.85944,6.15961,-1325.69727,-0.18039,-0.13841,-1325.74825,-0.17558,-0.13327,2228.011409268,-770.42041,-0.1344,-0.06366
10819,10968,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,MATJTELNPVVYEB-UHFFFAOYSA-N,-3.197,291.92873,-52.17432,514.66586,6.06774,-1325.68854,-0.17798,-0.12175,-1325.74118,-0.17407,-0.123,2245.70799543,-1067.86588,-0.14615,-0.07317
10820,10969,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,MBQVIFGICUYFHZ-UHFFFAOYSA-N,-0.808,224.68951,-16.33681,418.95926,5.2823,-869.55591,-0.14045,-0.07368,-869.57484,-0.13746,-0.0705,1134.914230034,-793.30238,-0.10981,-0.04313
10821,10970,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,MBSQOMNOUMZGHD-UHFFFAOYSA-N,-4.341,237.68727,-15.12086,439.66956,5.45227,-1067.84296,-0.1484,-0.07706,-1067.86055,-0.14129,-0.06869,1391.733045709,-869.57018,-0.13966,-0.07088
10822,10971,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,MBTVLFVAIJJCLQ-UHFFFAOYSA-N,-1.845,243.55521,-36.5509,449.90547,5.53627,-793.28902,-0.10664,-0.04133,-793.33065,-0.11829,-0.05243,1268.50399239,-1325.71207,-0.18333,-0.12883
10823,10972,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C=CN3,MCIDFLBEPPIXJJ-UHFFFAOYSA-N,-2.728,253.61467,-38.93077,465.64073,5.66541,-848.5855,-0.10171,-0.03479,-848.6293,-0.11386,-0.04582,1391.307707467,-3689.21129,-0.21142,-0.15315
10824,10973,c1c(O)cc(O)c(c12)C=C3C(N2)=CC(O)=CN3,MCRQARDCAFDAAM-UHFFFAOYSA-N,-3.121,390.21619,-42.86656,660.25293,7.26255,-3689.17173,-0.22013,-0.15834,-3689.21972,-0.20286,-0.14073,5316.07866834,-1067.86494,-0.1499,-0.07758
10825,10974,c1c(F)cc(F)c(c12)C=C3C(N2)=CC=CN3,MCSLAIFZDXZXNS-UHFFFAOYSA-N,-3.821,236.37641,-31.44102,440.04905,5.45538,-737.99162,-0.10834,-0.03894,-738.02839,-0.11946,-0.04868,1129.36173311,-948.91732,-0.15275,-0.10589
10826,10975,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C=CN3,MDOPNXWYIRNGEZ-UHFFFAOYSA-N,-4.53,230.75081,-14.70736,428.12766,5.35754,-968.70864,-0.14552,-0.07811,-968.72528,-0.14069,-0.07328,1264.409000572,-627.4061,-0.12231,-0.05013
10827,10976,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CC=C(N3)N,MDPKPFZUODJBFU-UHFFFAOYSA-N,-3.369,216.21755,-28.82908,405.67877,5.17331,-722.39953,-0.11673,-0.04766,-722.43105,-0.12444,-0.05269,1027.591588773,-797.56719,-0.11391,-0.04601
10828,10977,c1cc(F)cc(c12)C(F)=C3C(N2)=CC=C(F)N3,MEFUQKGCHUIMJO-UHFFFAOYSA-N,-4.223,235.84478,-15.44818,434.26596,5.40792,-1067.84776,-0.14615,-0.07638,-1067.86565,-0.14064,-0.06986,1405.012175942,-848.59501,-0.09747,-0.03455
10829,10978,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,MEWOQHXATJBZSV-UHFFFAOYSA-N,-1.641,383.0141,-39.91034,657.91021,7.24332,-3689.17245,-0.2196,-0.15316,-3689.21697,-0.20282,-0.13601,5356.913318856,-848.59942,-0.10057,-0.04496
10830,10979,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,MFHYLCDLXFIKBK-UHFFFAOYSA-N,-0.75,257.48597,-41.05649,472.5652,5.72223,-948.90038,-0.15299,-0.09701,-948.94356,-0.15092,-0.10163,1394.884240989,-682.70709,-0.11985,-0.04996
10831,10980,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,MFSTXZXELRNKNM-UHFFFAOYSA-N,-4.592,231.43706,-15.5124,429.85502,5.37172,-968.70016,-0.14643,-0.07714,-968.71762,-0.14175,-0.07165,1258.365906728,-722.41947,-0.11885,-0.04883
10832,10981,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CC=CN3,MGABOFALGJGTMJ-UHFFFAOYSA-N,-3.179,251.12749,-38.20594,459.81659,5.61761,-848.58366,-0.10004,-0.03196,-848.62695,-0.11273,-0.04391,1404.927613056,-2442.37933,-0.18589,-0.12703
10833,10982,c1cccc(c12)C=C3C(N2)=C(N)C=CN3,MGLHQGAZIYCXCO-UHFFFAOYSA-N,-3.092,244.26273,-38.03568,450.03442,5.53733,-793.28118,-0.10884,-0.04501,-793.32432,-0.1192,-0.05396,1252.440706715,-947.87856,-0.10885,-0.03814
10834,10983,c1cccc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,MGLJOVJFLRQFQD-UHFFFAOYSA-N,-3.2,226.32476,-29.27551,423.64998,5.3208,-682.694,-0.11076,-0.04314,-682.72849,-0.12069,-0.05184,1005.662400738,-848.59429,-0.10176,-0.04268
10835,10984,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,MHEUESNDTLCNMK-UHFFFAOYSA-N,-3.432,226.38325,-35.631,420.94408,5.29859,-872.7067,-0.11087,-0.04517,-872.75039,-0.12119,-0.05553,1287.646810407,-682.70222,-0.11574,-0.0507
10836,10985,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,MHTYAWMBBWRBHH-UHFFFAOYSA-N,-3.295,218.886,-14.49724,410.71895,5.21468,-770.40159,-0.13498,-0.05887,-770.418,-0.13597,-0.0604,1020.719857093,-3689.2128,-0.21728,-0.15169
10837,10986,Nc1cccc(c12)C(N)=C3C(N2)=CC=CN3,MILMRDSTQFKKAP-UHFFFAOYSA-N,-3.164,340.79852,-56.70333,597.80811,6.75008,-2442.34872,-0.18233,-0.11926,-2442.41256,-0.16507,-0.10602,2893.297319047,-1067.85745,-0.14701,-0.07564
10838,10987,Oc1cccc(c12)C=C3C(N2)=CC=C(N3)O,MJFGZJSCBAUMSH-UHFFFAOYSA-N,-3.228,220.76409,-22.1832,410.72901,5.21476,-682.68896,-0.11181,-0.04613,-682.71438,-0.11988,-0.05362,1043.933727845,-948.91899,-0.15676,-0.1211
10839,10988,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,MKEXMQLQLSMBDG-UHFFFAOYSA-N,-1.12,234.73643,-13.48057,432.00558,5.38937,-1067.85209,-0.14723,-0.07678,-1067.86768,-0.14242,-0.07403,1424.504166062,-1818.95755,-0.17202,-0.10108
10840,10989,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,MKWSPPRQAMMTCJ-UHFFFAOYSA-N,-2.778,277.18336,-44.25021,498.68751,5.93661,-1137.30471,-0.15868,-0.11124,-1137.34861,-0.1598,-0.11581,1812.674220306,-1890.87455,-0.19889,-0.15434
10841,10990,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,MKXJOAJJDGCJEH-UHFFFAOYSA-N,-3.544,223.92568,-23.18928,417.76978,5.27254,-682.69282,-0.11739,-0.0482,-682.72037,-0.12659,-0.0561,1030.677705171,-770.42027,-0.13599,-0.06402
10842,10991,c1cccc(c12)C=C3C(N2)=CC(N)=C(N3)N,MLXKGHAVVMIVLI-UHFFFAOYSA-N,-2.941,243.09735,-41.54444,447.5451,5.5169,-793.27873,-0.10245,-0.04226,-793.32365,-0.11415,-0.05252,1254.471929895,-1067.8709,-0.14745,-0.07617
10843,10992,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,MMMKGJLDRNRNJF-UHFFFAOYSA-N,-0.758,399.10504,-49.11912,714.03577,7.70393,-3689.17215,-0.2093,-0.14786,-3689.22692,-0.19028,-0.13424,5153.923469847,-848.59977,-0.10582,-0.04254
10844,10993,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,MMPXWHXLDBLTGC-UHFFFAOYSA-N,-4.799,241.72843,-12.44791,443.1361,5.48072,-1166.99049,-0.15256,-0.08061,-1167.00452,-0.14599,-0.07506,1556.057410573,-1195.53653,-0.14217,-0.07921
10845,10994,c1cccc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,MMRFITPBWNWSQW-UHFFFAOYSA-N,-2.568,242.18364,-39.2471,445.57384,5.50072,-793.28431,-0.10573,-0.04247,-793.33047,-0.11597,-0.05152,1252.164054459,-869.56831,-0.1393,-0.06751
10846,10995,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,MMRZMCXKQIDGML-UHFFFAOYSA-N,-1.518,226.55634,-17.19417,423.38105,5.31859,-869.5475,-0.14014,-0.07136,-869.56724,-0.13656,-0.06688,1117.99373572,-948.92961,-0.15843,-0.08932
10847,10996,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,MNKAZNZSQMMJHT-UHFFFAOYSA-N,-1.703,223.80563,-26.47817,417.03459,5.26651,-682.69234,-0.1179,-0.04899,-682.72241,-0.12606,-0.05554,1025.09131994,-1023.03021,-0.10763,-0.04977
10848,10997,Fc1ccc(F)c(c12)C=C3C(N2)=CC=CN3,MOBPWRZEHFUQRV-UHFFFAOYSA-N,-3.803,227.92233,-42.76885,425.87564,5.33906,-872.70715,-0.11447,-0.04807,-872.7568,-0.12256,-0.05462,1249.76897716,-1890.873,-0.19572,-0.13925
10849,10998,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,MOVLKNKBSVQHRL-UHFFFAOYSA-N,-4.73,252.56419,-45.52073,462.47353,5.63941,-848.58026,-0.09854,-0.04507,-848.63314,-0.11258,-0.04115,1385.978337269,-848.60232,-0.10753,-0.03897
10850,10999,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,MPDAOFXPJHTOCO-UHFFFAOYSA-N,-3.501,316.49555,-55.23176,558.56335,6.428,-1514.09639,-0.18763,-0.1371,-1514.15037,-0.18354,-0.13139,2736.086231378,-770.41484,-0.1349,-0.06817
10851,11000,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CC=CN3,MPLVKCUELSCNBK-UHFFFAOYSA-N,-2.988,217.04455,-34.63115,407.96325,5.19206,-722.39887,-0.12176,-0.05798,-722.43781,-0.12722,-0.06169,1005.185965465,-1137.31373,-0.17267,-0.12466
10852,11001,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CC=CN3,MQKWJTPPLIELHZ-UHFFFAOYSA-N,-3.915,215.06707,-25.37835,402.7741,5.14947,-722.40081,-0.11548,-0.04982,-722.4299,-0.12304,-0.05538,1041.522766806,-738.00546,-0.11262,-0.04454
10853,11002,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,MQSVZEQQZIABQH-UHFFFAOYSA-N,-3.02,226.3183,-18.42973,422.75348,5.31344,-869.55135,-0.13973,-0.07313,-869.57283,-0.13546,-0.06796,1116.330899735,-1514.10132,-0.18408,-0.1313
10854,11003,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,MRVOFSYIMAAKLS-UHFFFAOYSA-N,-3.011,231.18804,-14.46751,429.83519,5.37156,-968.70545,-0.14527,-0.07174,-968.72186,-0.14077,-0.06716,1260.537112937,-4936.02274,-0.23334,-0.17253
10855,11004,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,MRWCUJYUUWRMRB-UHFFFAOYSA-N,-1.764,221.25762,-33.90156,413.07924,5.23405,-797.55674,-0.1163,-0.04629,-797.59666,-0.12643,-0.05534,1151.377722226,-1137.3101,-0.1667,-0.11676
10856,11005,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C=CN3,MSKPQFGMRWSMAA-UHFFFAOYSA-N,-3.689,326.34041,-44.04764,567.89375,6.50457,-2442.35302,-0.18408,-0.11747,-2442.40312,-0.16649,-0.10372,2967.000918986,-1514.09403,-0.16847,-0.12705
10857,11006,c1c(F)ccc(c12)C=C3C(N2)=CC(F)=CN3,MTNZADACDVQIKX-UHFFFAOYSA-N,-3.935,236.38386,-13.97885,435.75611,5.42015,-1067.84677,-0.14787,-0.07348,-1067.86312,-0.14218,-0.06732,1409.230787743,-872.71776,-0.11006,-0.04669
10858,11007,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,MTRPBFARQJGGHZ-UHFFFAOYSA-N,-1.955,231.01765,-14.86287,428.09984,5.35732,-968.69245,-0.14491,-0.0705,-968.70942,-0.14131,-0.06657,1266.98707154,-1195.53169,-0.15058,-0.09203
10859,11008,Nc1c(N)ccc(c12)C=C3C(N2)=CC=C(N3)N,MTSZDEMGZSLUQA-UHFFFAOYSA-N,-3.088,226.4769,-37.84867,421.62044,5.30414,-872.70363,-0.11719,-0.05536,-872.74591,-0.12481,-0.06141,1277.14215564,-1325.72097,-0.17976,-0.13784
10860,11009,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,MVUDKCJAGRYGLO-UHFFFAOYSA-N,-1.871,226.77084,-40.23675,421.89053,5.30636,-872.70659,-0.11069,-0.04236,-872.75084,-0.12121,-0.05017,1273.308645023,-1325.71265,-0.17758,-0.12139
10861,11010,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,MVVFSLFIPCVABT-UHFFFAOYSA-N,-0.793,225.44895,-17.96509,421.30973,5.30159,-869.55718,-0.13985,-0.07244,-869.57797,-0.13672,-0.06793,1124.503605996,-869.56829,-0.14021,-0.07353
10862,11011,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,MWGBSJSMCXUNCF-UHFFFAOYSA-N,-2.441,243.23826,-36.20394,448.08571,5.52134,-793.28486,-0.10373,-0.04211,-793.32681,-0.11463,-0.05213,1255.975443549,-1067.85803,-0.14807,-0.0768
10863,11012,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,MWVDDUDZKPBXRN-UHFFFAOYSA-N,-1.97,230.98886,-28.68177,427.16352,5.34963,-737.98805,-0.10794,-0.04472,-738.02073,-0.11745,-0.0543,1157.080073449,-793.3055,-0.10672,-0.04166
10864,11013,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,MYNQCNOYLLUJKX-UHFFFAOYSA-N,-2.992,215.85294,-28.07418,405.02738,5.16797,-722.40613,-0.12046,-0.05046,-722.43908,-0.1284,-0.05758,1025.306264236,-848.60474,-0.10162,-0.03503
10865,11014,c1cccc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,MZKMFMKAFDVNSV-UHFFFAOYSA-N,-3.236,230.38619,-47.95114,426.17555,5.34152,-947.85801,-0.10095,-0.04107,-947.90931,-0.11349,-0.05028,1412.059273943,-3689.21045,-0.21876,-0.15727
10866,11015,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,MZXNWZSOCQAZBI-UHFFFAOYSA-N,-1.519,230.10906,-43.14014,425.82032,5.33861,-947.86051,-0.10605,-0.04606,-947.90931,-0.11671,-0.05372,1407.069160396,-738.00598,-0.10836,-0.0394
10867,11016,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,NACODLJGTGZCQW-UHFFFAOYSA-N,-1.729,230.74582,-41.84242,427.32161,5.35093,-947.86087,-0.10838,-0.04613,-947.90809,-0.11943,-0.05552,1416.459622746,-968.72308,-0.14515,-0.07781
10868,11017,c1cc(F)cc(c12)C(F)=C3C(N2)=CC(F)=CN3,NAGYMQSLTMHBQS-UHFFFAOYSA-N,-4.062,238.16032,-15.73872,440.43815,5.45857,-1067.84657,-0.14825,-0.08068,-1067.86478,-0.14092,-0.07342,1380.159380173,-722.41116,-0.11676,-0.0475
10869,11018,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C(F)=CN3,NBMUXLZZSHKMBU-UHFFFAOYSA-N,-4.534,316.35481,-35.95185,565.07167,6.48141,-2442.35892,-0.18923,-0.12603,-2442.40086,-0.1779,-0.11407,3166.483045696,-1067.86326,-0.1457,-0.07608
10870,11019,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CC=C(N3)N,NCDGYSAIENMDRC-UHFFFAOYSA-N,-3.132,336.97086,-50.12445,587.1761,6.66282,-2442.35535,-0.18223,-0.12342,-2442.41193,-0.16825,-0.11204,2985.897890018,-3689.21175,-0.21805,-0.15182
10871,11020,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,NCUIRYMUUWZZEB-UHFFFAOYSA-N,-3.396,312.71982,-32.22302,542.78974,6.29855,-2442.36299,-0.19134,-0.12332,-2442.40052,-0.17598,-0.10968,3162.98864357,-948.91703,-0.15267,-0.09697
10872,11021,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,NCXHXTMAWIHQSJ-UHFFFAOYSA-N,-0.814,229.72103,-44.1856,424.05958,5.32416,-947.86202,-0.1028,-0.04367,-947.91039,-0.11679,-0.0548,1431.572413504,-968.71677,-0.14612,-0.07696
10873,11022,c1c(N)ccc(c12)C=C3C(N2)=C(N)C=C(N3)N,NDUIOAVQYQCFCY-UHFFFAOYSA-N,-3.046,286.57922,-31.09395,510.92508,6.03705,-1818.94358,-0.17285,-0.11116,-1818.97883,-0.16766,-0.1064,2217.258374529,-848.60177,-0.09999,-0.03206
10874,11023,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CC(F)=CN3,NEPAVJFTCLZKGZ-UHFFFAOYSA-N,-4.53,237.61268,-48.48292,438.8779,5.44577,-1023.00783,-0.11212,-0.05321,-1023.06147,-0.11956,-0.05527,1531.988002315,-793.29941,-0.10879,-0.04529
10875,11024,c1cccc(c12)C=C3C(N2)=C(O)C(O)=CN3,NEUNVQGHGGLSEZ-UHFFFAOYSA-N,-2.971,231.46558,-29.11567,430.77051,5.37923,-760.50047,-0.14025,-0.0801,-760.53242,-0.14098,-0.08901,1085.272810936,-682.7079,-0.11096,-0.04361
10876,11025,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,NGCXFPYDWOCFAC-UHFFFAOYSA-N,-4.707,225.04221,-16.22566,420.42943,5.29437,-869.55316,-0.14078,-0.07022,-869.57199,-0.13789,-0.06768,1131.243162314,-872.72245,-0.11067,-0.04499
10877,11026,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,NGRNKBOBQKFFCD-UHFFFAOYSA-N,-0.827,230.34178,-39.20497,426.00962,5.34016,-947.85739,-0.10963,-0.0499,-947.90052,-0.11958,-0.05652,1423.572193966,-770.41356,-0.13475,-0.05868
10878,11027,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,NHPFYUIZGGAIQU-UHFFFAOYSA-N,-2.917,297.02503,-55.57301,545.30633,6.3192,-1325.68463,-0.17986,-0.11964,-1325.74111,-0.17358,-0.117,2259.929212312,-2442.37428,-0.18187,-0.11923
10879,11028,Fc1ccc(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,NHXWXJZSMLVXFM-UHFFFAOYSA-N,-4.459,295.27016,-48.48999,521.31857,6.12234,-1325.70819,-0.18255,-0.12619,-1325.75575,-0.17717,-0.1219,2266.00390375,-682.7013,-0.11208,-0.04643
10880,11029,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,NIQQMAFYZVYEJP-UHFFFAOYSA-N,-3.437,232.59251,-45.0779,432.41641,5.39274,-947.85628,-0.11642,-0.05656,-947.9077,-0.12258,-0.06103,1386.380491127,-1067.86718,-0.14682,-0.07656
10881,11030,Nc1c(N)ccc(c12)C=C3C(N2)=CC(N)=C(N3)N,NIWJFHVCFIUBQS-UHFFFAOYSA-N,-3.108,238.78929,-15.52515,441.84582,5.47013,-1067.84236,-0.1493,-0.08082,-1067.8602,-0.14142,-0.07222,1375.120467402,-1137.32463,-0.15807,-0.11133
10882,11031,c1c(N)ccc(c12)C=C3C(N2)=CC=C(N3)N,NKASLABDFDKZKA-UHFFFAOYSA-N,-2.923,243.15692,-39.03005,448.07927,5.52128,-793.28385,-0.10053,-0.03697,-793.32833,-0.11244,-0.04491,1251.75060619,-682.70607,-0.11754,-0.04839
10883,11032,Oc1cccc(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,NKCJTULNVISFRQ-UHFFFAOYSA-N,-3.065,250.92508,-40.6853,455.87636,5.58527,-848.58451,-0.10523,-0.03736,-848.63033,-0.11713,-0.04608,1406.865594426,-793.2953,-0.10284,-0.04279
10884,11033,c1cccc(c12)C=C3C(N2)=C(F)C=C(F)N3,NKLTZORZTJCLTL-UHFFFAOYSA-N,-4.161,250.65033,-30.54599,450.38237,5.54018,-948.9092,-0.1503,-0.09862,-948.94167,-0.15177,-0.10555,1487.841795513,-3689.20945,-0.20812,-0.1471
10885,11034,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,NKTJIDCDRXCBAH-UHFFFAOYSA-N,-1.485,225.46043,-26.7957,421.74877,5.30519,-682.69324,-0.11584,-0.04774,-682.72431,-0.12467,-0.05606,1019.558821083,-1167.00749,-0.15206,-0.0805
10886,11035,c1ccc(N)c(c12)C(N)=C3C(N2)=CC=CN3,NKTMXWJTXRMOBG-UHFFFAOYSA-N,-3.165,296.82812,-53.84133,520.56055,6.11612,-1325.69299,-0.17589,-0.12904,-1325.74848,-0.17086,-0.12293,2247.687967693,-793.30096,-0.10599,-0.04313
10887,11036,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,NLDJAVMGNZIUQS-UHFFFAOYSA-N,-4.535,232.18614,-33.03283,429.59381,5.36958,-737.98668,-0.10987,-0.04278,-738.02569,-0.11952,-0.04785,1145.662440704,-869.56115,-0.13991,-0.07127
10888,11037,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,NMHUCRQCFNAEBY-UHFFFAOYSA-N,-2.306,217.63117,-15.21014,407.47716,5.18807,-770.40632,-0.13462,-0.06548,-770.42403,-0.13465,-0.06624,1026.592147799,-682.7054,-0.11808,-0.0492
10889,11038,Nc1ccc(N)c(c12)C=C3C(N2)=CC=CN3,NMKRFNPTLXWFKX-UHFFFAOYSA-N,-3.2,326.8585,-39.31992,565.75412,6.48702,-2442.36383,-0.19035,-0.12251,-2442.40924,-0.17439,-0.1078,2999.521177121,-872.72173,-0.11432,-0.04845
10890,11039,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CC(N)=CN3,NMMRDNVHLBTHMW-UHFFFAOYSA-N,-3.265,213.74941,-16.80667,401.0804,5.13557,-627.39616,-0.12363,-0.05309,-627.41482,-0.12894,-0.05804,921.598789718,-848.59888,-0.09854,-0.04501
10891,11040,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,NNHSGTZJQJKTKI-UHFFFAOYSA-N,-0.708,302.19274,-49.43606,533.06034,6.2187,-1325.71184,-0.16728,-0.12106,-1325.76014,-0.16675,-0.12344,2225.405663227,-1514.12237,-0.18699,-0.13639
10892,11041,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,NOSRKRMSDVXWNM-UHFFFAOYSA-N,-5.007,237.99086,-15.41724,440.1432,5.45615,-1067.84609,-0.14981,-0.07984,-1067.86356,-0.14276,-0.0717,1383.235399897,-722.41119,-0.12188,-0.05828
10893,11042,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC(N)=CN3,NQUPVTJDPUYCER-UHFFFAOYSA-N,-3.352,289.63611,-38.4031,508.4453,6.01669,-1818.94149,-0.17179,-0.0981,-1818.98694,-0.1617,-0.08486,2189.814338421,-722.4125,-0.11547,-0.04976
10894,11043,c1c(F)ccc(c12)C=C3C(N2)=CC(F)=C(F)N3,NRBJNHOJJQGMJR-UHFFFAOYSA-N,-4.42,216.37302,-33.52136,406.53357,5.18033,-722.39941,-0.11928,-0.05489,-722.43707,-0.12678,-0.06008,1017.805938965,-869.56404,-0.13958,-0.07299
10895,11044,Nc1c(N)ccc(c12)C=C3C(N2)=CC=CN3,NRFZBFBVQXZHRK-UHFFFAOYSA-N,-3.272,211.29925,-24.93618,398.64476,5.11558,-647.25175,-0.12365,-0.05461,-647.28055,-0.12911,-0.05937,900.956072737,-968.72152,-0.14491,-0.07138
10896,11045,c1c(O)cc(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,NRWFMSSYFYJLJN-UHFFFAOYSA-N,-2.63,277.67943,-40.49401,499.37943,5.94229,-1137.31096,-0.15881,-0.11925,-1137.34989,-0.1607,-0.12274,1815.819201704,-797.57145,-0.11653,-0.04658
10897,11046,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,NSMKZLKGQNKIBJ-UHFFFAOYSA-N,-3.377,290.71081,-48.98939,533.28602,6.22056,-1325.68346,-0.17675,-0.12189,-1325.73302,-0.17594,-0.12127,2331.43481375,-2442.37885,-0.18359,-0.11722
10898,11047,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,NVDICLLIOGUGGN-UHFFFAOYSA-N,-1.925,211.46176,-23.87619,399.31675,5.1211,-647.25127,-0.12178,-0.05091,-647.27754,-0.12766,-0.05752,903.225033369,-1067.86231,-0.14752,-0.07332
10899,11048,c1cc(O)cc(c12)C=C3C(N2)=CC(O)=CN3,NWLCVNOQEYCMNP-UHFFFAOYSA-N,-2.975,231.93788,-48.01329,430.10334,5.37376,-947.85735,-0.10776,-0.04028,-947.91133,-0.1205,-0.04982,1406.094402472,-968.7076,-0.14452,-0.07044
10900,11049,c1cccc(c12)C(O)=C3C(N2)=C(O)C=CN3,NWOCOAQYNSGWCB-UHFFFAOYSA-N,-3.066,225.03314,-41.88491,417.56923,5.27089,-872.70968,-0.10361,-0.04435,-872.75544,-0.11576,-0.05318,1286.589532972,-872.71849,-0.11691,-0.0552
10901,11050,c1c(F)c(F)cc(c12)C=C3C(N2)=CC(F)=CN3,NWRAESCUISCVBC-UHFFFAOYSA-N,-4.145,314.36521,-57.82911,549.83898,6.3564,-1514.0794,-0.18668,-0.14559,-1514.13734,-0.18014,-0.14034,2733.231840095,-872.72204,-0.11079,-0.04242
10902,11051,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CC=C(F)N3,NXJWFWGFGJKRKY-UHFFFAOYSA-N,-4.249,220.77755,-31.83706,412.01715,5.22533,-797.55654,-0.11516,-0.04845,-797.59284,-0.12393,-0.05734,1155.514668391,-869.57084,-0.13966,-0.0723
10903,11052,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CC=CN3,NYZZJFAGCZBNHF-UHFFFAOYSA-N,-2.957,412.67127,-38.36203,686.64171,7.47911,-4312.57853,-0.23215,-0.1671,-4312.62087,-0.21263,-0.14756,6624.78288957,-793.30249,-0.10374,-0.04241
10904,11053,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,NZABNEVQFLHDGJ-UHFFFAOYSA-N,-1.479,273.12219,-39.66115,483.95257,5.81569,-1137.30644,-0.15983,-0.11666,-1137.34692,-0.16096,-0.12245,1866.133173846,-738.00284,-0.10815,-0.04501
10905,11054,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C=CN3,NZBWJMAQIAVHNB-UHFFFAOYSA-N,-4.259,230.75019,-13.68082,428.28219,5.35881,-968.7097,-0.1455,-0.07031,-968.72507,-0.14245,-0.06903,1270.181219958,-722.41846,-0.12056,-0.05061
10906,11055,c1ccc(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,NZGGIXDQBVBBSM-UHFFFAOYSA-N,-4.66,235.30726,-14.96591,433.23169,5.39943,-1067.84737,-0.14543,-0.0732,-1067.8649,-0.14007,-0.06763,1413.860893603,-947.87418,-0.10084,-0.04091
10907,11056,Oc1cccc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,NZHICJPIXCNIMM-UHFFFAOYSA-N,-3.056,336.09149,-65.54092,579.54319,6.60018,-1702.47619,-0.19061,-0.13673,-1702.54087,-0.1873,-0.13144,3255.105802089,-947.87645,-0.10593,-0.04615
10908,11057,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)C(O)=CN3,NZVGMLHSHXCNFG-UHFFFAOYSA-N,-2.747,401.94904,-43.79285,689.82012,7.5052,-3689.17988,-0.20726,-0.15383,-3689.22816,-0.18586,-0.13412,5046.875389507,-947.87774,-0.1082,-0.04598
10909,11058,c1c(F)cc(F)c(c12)C=C3C(N2)=CC(F)=CN3,NZXNQWURTSROMJ-UHFFFAOYSA-N,-3.968,226.62436,-43.11547,421.91323,5.30654,-872.70473,-0.11117,-0.04182,-872.75295,-0.1232,-0.05057,1279.132726539,-1067.86216,-0.14778,-0.08052
10910,11059,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC(N)=CN3,OAXFXRSPRRKDME-UHFFFAOYSA-N,-3.072,301.54775,-47.70463,536.01319,6.24294,-1325.70474,-0.17187,-0.13368,-1325.75092,-0.16602,-0.13176,2197.451262819,-2442.38499,-0.18847,-0.12536
10911,11060,c1ccc(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,OBHXOOYZOOZKGR-UHFFFAOYSA-N,-2.997,384.61463,-58.79968,662.13299,7.27798,-3065.76424,-0.19857,-0.13903,-3065.82934,-0.18141,-0.12257,3888.911354945,-2442.38108,-0.18163,-0.12307
10912,11061,c1cc(O)c(O)c(c12)C=C3C(N2)=CC=CN3,OBXBYOHYYITJCN-UHFFFAOYSA-N,-3.055,372.91906,-51.6412,661.78155,7.27509,-3065.76323,-0.19945,-0.14099,-3065.82108,-0.17961,-0.12395,3967.825743289,-2442.39018,-0.1904,-0.12245
10913,11062,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,OBZLLQNVFUCSAI-UHFFFAOYSA-N,-2.843,312.73809,-32.29664,539.99652,6.27563,-2442.36055,-0.18341,-0.12558,-2442.39799,-0.16866,-0.11483,3159.961273905,-947.87809,-0.10291,-0.04395
10914,11063,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,OCEMGBIOBUDAJW-UHFFFAOYSA-N,-2.523,253.14756,-43.87081,464.08575,5.65264,-848.5772,-0.10489,-0.04296,-848.62686,-0.11617,-0.05254,1376.491969847,-1818.96451,-0.17244,-0.11085
10915,11064,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,OCIMXAJQBYEYEE-UHFFFAOYSA-N,-2.769,337.30691,-66.23939,608.00811,6.83378,-1702.46546,-0.19188,-0.14329,-1702.53242,-0.18758,-0.13973,3249.058316003,-1023.02489,-0.11164,-0.05305
10916,11065,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,OCOWVOWZZQRDHJ-UHFFFAOYSA-N,-4.896,225.90737,-15.46546,422.24265,5.30925,-869.55662,-0.13935,-0.06266,-869.57417,-0.13726,-0.06018,1127.661797338,-760.51346,-0.14013,-0.08034
10917,11066,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,OCVXDCAZNMLDJC-UHFFFAOYSA-N,-1.29,251.84051,-43.17063,460.60024,5.62404,-848.57909,-0.0992,-0.04215,-848.62931,-0.11126,-0.05323,1382.595725972,-869.56753,-0.14055,-0.07005
10918,11067,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,OCXMIQSMWUIOHS-UHFFFAOYSA-N,-1.389,234.26595,-30.90856,434.36438,5.40873,-737.98705,-0.10752,-0.04549,-738.02355,-0.1176,-0.05475,1135.242988187,-947.87487,-0.10921,-0.04964
10919,11068,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,ODONVEBMEKRUQA-UHFFFAOYSA-N,-1.36,249.11324,-35.1275,453.99462,5.56983,-848.57805,-0.10461,-0.03853,-848.61754,-0.11654,-0.05003,1424.964003759,-1325.70865,-0.17909,-0.11921
10920,11069,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,OEOMENXIRDWHAE-UHFFFAOYSA-N,-2.821,254.5951,-35.52385,466.49916,5.67245,-948.90416,-0.15144,-0.10227,-948.94097,-0.15302,-0.10543,1432.725212039,-1325.73098,-0.18207,-0.12586
10921,11070,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,OFOUQGSQCAALAQ-UHFFFAOYSA-N,-1.365,250.87571,-41.41139,458.26252,5.60485,-848.57828,-0.10256,-0.04314,-848.62603,-0.11383,-0.05372,1396.53598129,-947.8715,-0.11612,-0.05643
10922,11071,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,OGFUFFNCEMJZET-UHFFFAOYSA-N,-3.03,212.63971,-17.17801,400.97873,5.13474,-671.24953,-0.13131,-0.0637,-671.26929,-0.13288,-0.06416,900.271029444,-1067.85788,-0.14898,-0.08084
10923,11072,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CC=CN3,OGOXMZPKENDRNK-UHFFFAOYSA-N,-3.589,250.5998,-39.73163,455.55667,5.58265,-848.57754,-0.10423,-0.04014,-848.62413,-0.11523,-0.04614,1419.801041352,-793.30033,-0.10076,-0.03708
10924,11073,c1cc(F)c(F)c(c12)C=C3C(N2)=CC=C(F)N3,OGVNYASKAYRIPR-UHFFFAOYSA-N,-3.919,215.734,-22.82007,405.93931,5.17545,-627.39617,-0.11564,-0.04829,-627.42324,-0.12389,-0.0553,900.827309187,-848.60155,-0.1053,-0.03768
10925,11074,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,OGXXOQYJENWUFK-UHFFFAOYSA-N,-2.803,330.69882,-60.21879,623.00314,6.95685,-1702.45976,-0.20063,-0.15088,-1702.51914,-0.192,-0.13915,3313.713288214,-948.92462,-0.15025,-0.09877
10926,11075,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,OHGBHVYGMHANNZ-UHFFFAOYSA-N,-1.731,248.37603,-24.29515,450.13192,5.53813,-1195.52561,-0.15128,-0.08906,-1195.55329,-0.14935,-0.0899,1437.060577577,-682.70714,-0.1161,-0.04817
10927,11076,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,OHLOHUCVDDLXJX-UHFFFAOYSA-N,-1.786,233.14581,-28.72111,432.41415,5.39272,-737.99217,-0.11315,-0.04561,-738.02463,-0.12307,-0.05481,1152.67842216,-1325.71615,-0.17551,-0.12875
10928,11077,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,OHZJOMODQQGEOX-UHFFFAOYSA-N,-2.798,251.45031,-40.03446,459.39917,5.61418,-848.58206,-0.09954,-0.03572,-848.62701,-0.11108,-0.04474,1393.455407085,-738.00075,-0.10997,-0.04267
10929,11078,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CC(F)=C(F)N3,OIQMFQKPBRXVAC-UHFFFAOYSA-N,-4.616,334.89446,-59.91013,574.92047,6.56224,-1702.45887,-0.1961,-0.14331,-1702.51885,-0.18414,-0.13394,3213.627578813,-770.4175,-0.13453,-0.06543
10930,11079,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C(N)=CN3,OKXLJEHPUXCTCC-UHFFFAOYSA-N,-3.074,241.81466,-36.14381,442.64788,5.47671,-793.29015,-0.10911,-0.03523,-793.33088,-0.1198,-0.0461,1285.201427345,-2442.39054,-0.18958,-0.12206
10931,11080,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,OLAHPAMFXDURBZ-UHFFFAOYSA-N,-3.427,225.44915,-16.73452,420.58432,5.29564,-869.54881,-0.1404,-0.06982,-869.56829,-0.1373,-0.06559,1130.160813983,-627.40774,-0.1237,-0.05333
10932,11081,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,OLBOJBGHHNBNPF-UHFFFAOYSA-N,-3.005,421.81655,-44.86499,728.09732,7.81933,-4312.57934,-0.22608,-0.16185,-4312.62899,-0.20765,-0.14371,6488.831153249,-1325.73389,-0.16692,-0.12096
10933,11082,Nc1cccc(c12)C=C3C(N2)=CC=C(N3)N,OLGVIHFVQHKNCO-UHFFFAOYSA-N,-2.901,232.2159,-27.86232,429.48757,5.36871,-737.98729,-0.11173,-0.04379,-738.01836,-0.11996,-0.04951,1156.339405387,-1067.86418,-0.14937,-0.07956
10934,11083,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,OMBFZNZSHKDHOL-UHFFFAOYSA-N,-1.739,297.05487,-51.81243,527.20594,6.17066,-1325.69543,-0.17078,-0.12591,-1325.7473,-0.1699,-0.12636,2234.96009731,-1818.96109,-0.17135,-0.09799
10935,11084,c1ccc(N)c(c12)C=C3C(N2)=C(N)C(N)=CN3,OMHOROVHQCCXQB-UHFFFAOYSA-N,-2.99,218.64137,-15.35476,410.39007,5.21198,-770.40822,-0.13612,-0.06577,-770.42593,-0.13557,-0.06505,1018.818817102,-722.41194,-0.11944,-0.05521
10936,11085,c1cc(F)cc(c12)C(F)=C3C(N2)=CC=CN3,OMJLTMPBHIZVPW-UHFFFAOYSA-N,-3.996,221.26844,-36.6462,413.25001,5.23545,-797.55323,-0.11331,-0.04441,-797.59379,-0.12343,-0.05105,1148.1511837,-647.26218,-0.12375,-0.05477
10937,11086,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,OMOXOSJMACBWNV-UHFFFAOYSA-N,-1.459,224.88907,-40.7013,417.60229,5.27117,-872.70627,-0.10825,-0.04806,-872.75045,-0.11972,-0.05644,1286.701682338,-1137.32961,-0.15844,-0.11917
10938,11087,c1cccc(c12)C(N)=C3C(N2)=CC=CN3,OMTGJFLAYQWVAG-UHFFFAOYSA-N,-3.161,251.07461,-45.47336,457.03241,5.59476,-848.58403,-0.1053,-0.03671,-848.63738,-0.11827,-0.04342,1398.526031581,-1325.70676,-0.17613,-0.12146
10939,11088,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,OMVKEIZFHCDCCA-UHFFFAOYSA-N,-1.735,263.42205,-52.33251,471.22827,5.71126,-959.16215,-0.09816,-0.03391,-959.21924,-0.10969,-0.04351,1696.315808337,-647.26308,-0.12184,-0.05102
10940,11089,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,OMXFMPCDUVANDU-UHFFFAOYSA-N,-4.67,369.46103,-45.87167,639.09923,7.08894,-3065.7675,-0.19581,-0.14054,-3065.81873,-0.1788,-0.12498,3980.519002108,-947.87392,-0.10792,-0.04044
10941,11090,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,ONSVUWLDJIQLFZ-UHFFFAOYSA-N,-1.298,225.27579,-14.55369,419.76725,5.28893,-869.5369,-0.13979,-0.06602,-869.55353,-0.13816,-0.0639,1142.870006366,-872.72366,-0.10362,-0.04434
10942,11091,c1ccc(O)c(c12)C=C3C(N2)=CC(O)=CN3,OOCIUEUSNYNLMN-UHFFFAOYSA-N,-3.071,357.95123,-77.77673,658.91642,7.25158,-1890.84146,-0.19498,-0.14667,-1890.91947,-0.19001,-0.1406,3803.754099373,-1514.10606,-0.18593,-0.14501
10943,11092,c1cc(O)cc(c12)C=C3C(N2)=CC=CN3,OOFCMUAAXYVLRN-UHFFFAOYSA-N,-3.244,298.09886,-54.68233,528.82439,6.18394,-1325.69637,-0.18137,-0.12493,-1325.75213,-0.17359,-0.12383,2219.246467965,-797.57164,-0.1151,-0.04834
10944,11093,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,OOHMBBGPJRLLAV-UHFFFAOYSA-N,-2.31,249.48996,-39.07918,455.07575,5.5787,-848.5771,-0.10227,-0.04349,-848.62112,-0.11326,-0.05433,1401.185394982,-4312.62278,-0.23047,-0.1656
10945,11094,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,OOOLYJPVYXWFEH-UHFFFAOYSA-N,-1.846,248.74158,-37.70921,451.63722,5.55048,-848.57488,-0.09961,-0.03539,-848.6168,-0.11245,-0.04603,1422.535297313,-1137.32465,-0.15948,-0.11679
10946,11095,c1cccc(c12)C=C3C(N2)=CC=C(N3)O,OOPDAATVGRNSAI-UHFFFAOYSA-N,-3.225,236.11728,-46.76183,435.60069,5.41887,-1023.01002,-0.10774,-0.04697,-1023.06355,-0.1184,-0.05154,1547.107475521,-968.72526,-0.14511,-0.07003
10947,11096,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,OPIYASAOTNNFHI-UHFFFAOYSA-N,-2.673,216.61578,-32.01401,406.96846,5.1839,-722.40258,-0.11509,-0.04839,-722.43833,-0.12343,-0.05292,1019.494235015,-1067.86171,-0.14503,-0.07306
10948,11097,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,OPSZPQNCOWVBAY-UHFFFAOYSA-N,-2.839,330.52319,-51.82774,560.10463,6.44065,-1702.47368,-0.19882,-0.14735,-1702.52261,-0.19095,-0.13904,3267.412854391,-1702.50377,-0.19002,-0.13625
10949,11098,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,OPUWNYIYAASWGG-UHFFFAOYSA-N,-1.931,241.64995,-14.55303,443.56902,5.48427,-1166.98939,-0.15145,-0.08292,-1167.00621,-0.1431,-0.07426,1547.264623861,-3689.22,-0.20569,-0.15234
10950,11099,Oc1cccc(c12)C(O)=C3C(N2)=CC=C(N3)O,OPYVHAZCDUCLJV-UHFFFAOYSA-N,-3.287,228.80916,-14.9766,422.70023,5.313,-968.69475,-0.14241,-0.07086,-968.71219,-0.13952,-0.06678,1285.704605065,-872.71979,-0.11126,-0.04183
10951,11100,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,OQZZRBAJTRBFOG-UHFFFAOYSA-N,-0.841,224.3429,-35.93633,416.48246,5.26197,-872.71241,-0.10949,-0.04699,-872.75257,-0.12159,-0.05621,1297.555952881,-1325.72848,-0.17131,-0.13331
10952,11101,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,OUZOSAIDCJDIRP-UHFFFAOYSA-N,-2.329,225.39576,-14.7483,421.01334,5.29916,-869.55312,-0.14021,-0.06727,-869.56987,-0.13761,-0.06422,1132.166534831,-3065.79657,-0.19773,-0.13829
10953,11102,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,OVAHMEFCUSJSBT-UHFFFAOYSA-N,-4.463,225.42958,-36.92333,418.81331,5.2811,-872.70823,-0.1127,-0.05134,-872.75097,-0.12377,-0.05876,1289.417487229,-3065.79565,-0.19854,-0.14035
10954,11103,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,OVFPZJDZUVQMBN-UHFFFAOYSA-N,-4.516,272.24047,-43.72991,488.15639,5.85019,-1137.27865,-0.15625,-0.1041,-1137.3253,-0.15373,-0.11293,1872.313521592,-2442.38702,-0.18279,-0.12502
10955,11104,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,OVGPWTHETDGUQW-UHFFFAOYSA-N,-1.774,225.7072,-16.53393,421.64771,5.30437,-869.55792,-0.14207,-0.07435,-869.57689,-0.13825,-0.06969,1126.420832813,-848.5968,-0.10481,-0.04323
10956,11105,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,OVTRWWPWKXEVKF-UHFFFAOYSA-N,-0.973,234.1191,-30.93677,434.17435,5.40717,-737.98811,-0.11042,-0.04674,-738.02446,-0.12008,-0.05584,1136.595869195,-1702.49512,-0.19099,-0.14246
10957,11106,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,OWCRSADPWISMFM-UHFFFAOYSA-N,-2.703,270.75868,-41.88444,479.48567,5.77903,-1137.29282,-0.16569,-0.11784,-1137.33707,-0.16078,-0.11879,1874.318370734,-869.56999,-0.13895,-0.06218
10958,11107,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,OWYLGCIWHADICT-UHFFFAOYSA-N,-1.768,236.12879,-16.79219,435.59732,5.41885,-1067.84442,-0.14681,-0.07904,-1067.86421,-0.14016,-0.07181,1399.057509097,-848.5983,-0.09939,-0.04265
10959,11108,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,OXBMLFFVCVOQML-UHFFFAOYSA-N,-0.993,242.03157,-14.17108,443.72447,5.48554,-1166.98542,-0.15187,-0.08059,-1167.00189,-0.14426,-0.07399,1545.350247856,-738.00243,-0.10756,-0.04605
10960,11109,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,OXCCXVLQNIDFRH-UHFFFAOYSA-N,-1.039,379.07861,-56.74095,657.30719,7.23837,-3065.76731,-0.19975,-0.12599,-3065.83032,-0.18349,-0.10934,3947.244005695,-848.59451,-0.10463,-0.0391
10961,11110,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,OXLTZCQPZNAPKI-UHFFFAOYSA-N,-1.284,243.96413,-14.12121,448.04343,5.52099,-1166.99126,-0.15166,-0.07992,-1167.00739,-0.14333,-0.0723,1524.727456653,-948.91975,-0.15115,-0.10201
10962,11111,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CC(N)=C(N3)N,OXOYVJAEWXKPOX-UHFFFAOYSA-N,-3.441,233.96788,-25.38098,433.79601,5.40406,-737.99041,-0.11353,-0.04446,-738.01984,-0.12294,-0.05351,1149.273952176,-848.59633,-0.10274,-0.0435
10963,11112,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,OYGBZNXPDXKWNM-UHFFFAOYSA-N,-1.804,405.56451,-53.78474,681.2818,7.43513,-3689.16501,-0.21005,-0.15474,-3689.22479,-0.18862,-0.13737,5062.329230962,-671.25889,-0.13135,-0.06377
10964,11113,c1c(F)ccc(c12)C=C3C(N2)=C(F)C=C(F)N3,OZFIVJAPCVSWHV-UHFFFAOYSA-N,-4.194,222.46369,-38.86633,416.81545,5.26471,-797.55769,-0.11655,-0.04932,-797.6014,-0.12517,-0.05802,1131.397383821,-848.59559,-0.10436,-0.04058
10965,11114,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,OZVOVCCZBQMZFF-UHFFFAOYSA-N,-3.321,320.8772,-57.53995,558.19131,6.42495,-1514.08691,-0.17643,-0.1352,-1514.1439,-0.17344,-0.13482,2707.131817092,-627.40733,-0.1158,-0.04854
10966,11115,c1c(N)ccc(c12)C(N)=C3C(N2)=CC(N)=CN3,PABWCXDQFWTMTP-UHFFFAOYSA-N,-2.984,337.14467,-73.58936,593.60289,6.71556,-1702.45098,-0.18449,-0.14096,-1702.52655,-0.17971,-0.13644,3253.409026046,-1702.48928,-0.19949,-0.14996
10967,11116,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,PAQYZZLBLONACS-UHFFFAOYSA-N,-3.727,242.01202,-29.41894,445.33314,5.49875,-793.28366,-0.11105,-0.04194,-793.31856,-0.12049,-0.05172,1282.945819503,-1195.54033,-0.15115,-0.0891
10968,11117,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,PAZAMURPWOECGB-UHFFFAOYSA-N,-2.716,239.79586,-29.09457,441.33957,5.46597,-793.28206,-0.10695,-0.04058,-793.31482,-0.11689,-0.0508,1287.565191324,-738.00621,-0.11321,-0.04588
10969,11118,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,PAZRXJJSGYICFM-UHFFFAOYSA-N,-3.374,270.91238,-45.31465,495.0019,5.90637,-1137.28971,-0.17009,-0.10537,-1137.33729,-0.16641,-0.10848,1888.190463328,-848.60011,-0.09953,-0.0359
10970,11119,c1cccc(c12)C=C3C(N2)=CC(F)=CN3,PBLKLHLPQYXWKH-UHFFFAOYSA-N,-3.462,257.96005,-37.26969,473.2513,5.72786,-948.90484,-0.15147,-0.10406,-948.94351,-0.15042,-0.10672,1397.607815013,-1702.48777,-0.19511,-0.14242
10971,11120,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,PBUYSFDSEDNLSC-UHFFFAOYSA-N,-3.459,316.15907,-34.17763,555.69908,6.4045,-2442.35912,-0.18845,-0.12169,-2442.39694,-0.17773,-0.11209,3190.943113603,-793.30667,-0.10917,-0.03589
10972,11121,c1c(N)ccc(c12)C=C3C(N2)=CC=CN3,PCCMAUONXJJYJP-UHFFFAOYSA-N,-3.235,336.81133,-57.9923,585.83427,6.65181,-1702.48275,-0.19672,-0.14333,-1702.53917,-0.1903,-0.13486,3242.992423476,-869.56197,-0.14017,-0.06947
10973,11122,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,PCWLAGKTJHZCBG-UHFFFAOYSA-N,-1.801,320.40634,-40.8017,568.99835,6.51364,-2442.35558,-0.19198,-0.12195,-2442.40232,-0.17631,-0.1084,3143.664837144,-4312.62484,-0.22444,-0.16049
10974,11123,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,PDBOYYJWGNYDQQ-UHFFFAOYSA-N,-3.167,226.14107,-38.53395,420.48911,5.29486,-872.70668,-0.11048,-0.04605,-872.75179,-0.11883,-0.05143,1273.83214389,-738.0016,-0.11163,-0.0438
10975,11124,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CC=CN3,PEMIKNPEWZUEKK-UHFFFAOYSA-N,-3.049,386.60478,-41.18016,660.83259,7.2673,-3689.17684,-0.21302,-0.15193,-3689.224,-0.19504,-0.13822,5349.84020674,-1325.71855,-0.17034,-0.12566
10976,11125,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,PEPAXYOTNQQJLK-UHFFFAOYSA-N,-3.389,218.79736,-16.37355,410.27956,5.21107,-770.40627,-0.13376,-0.06235,-770.42514,-0.13395,-0.06063,1016.264304929,-770.42011,-0.13607,-0.06574
10977,11126,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,PEWQNKYAWKDVCR-UHFFFAOYSA-N,-1.93,390.54758,-42.23824,679.29485,7.41882,-3689.17519,-0.21648,-0.15236,-3689.22216,-0.19713,-0.13413,5243.968684571,-797.56648,-0.11329,-0.04433
10978,11127,Nc1cccc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,PFMCGTLHJWDQRJ-UHFFFAOYSA-N,-3.173,271.09156,-41.33316,487.23423,5.84262,-1137.29991,-0.1621,-0.11592,-1137.34302,-0.16334,-0.11752,1865.794040366,-872.72186,-0.10858,-0.04819
10979,11128,c1cc(F)cc(c12)C=C3C(N2)=C(F)C(F)=CN3,PFZOYXBBSXTPHQ-UHFFFAOYSA-N,-4.207,232.05027,-44.70157,429.89273,5.37203,-947.86144,-0.10857,-0.04076,-947.91096,-0.11912,-0.04861,1399.125423302,-848.60176,-0.10546,-0.03705
10980,11129,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,PGWHTWNZGYPFRN-UHFFFAOYSA-N,-0.839,232.92342,-41.20764,432.83773,5.3962,-947.86332,-0.11278,-0.04877,-947.91078,-0.1207,-0.05517,1381.960126425,-959.18131,-0.09828,-0.03443
10981,11130,c1cccc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,PIKCIMOXDGWRKW-UHFFFAOYSA-N,-2.893,222.19222,-14.62113,412.48238,5.22915,-869.55303,-0.13728,-0.06609,-869.57007,-0.13714,-0.06603,1164.974672587,-3065.80131,-0.19487,-0.13966
10982,11131,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,PIOYDEDCJCYXDA-UHFFFAOYSA-N,-1.855,350.33252,-37.88494,620.01118,6.93229,-3065.776,-0.20343,-0.13738,-3065.81822,-0.18709,-0.12252,4167.680099674,-869.55054,-0.13952,-0.06608
10983,11132,Fc1cc(F)cc(c12)C=C3C(N2)=CC=CN3,PJIHFVIFGREGAD-UHFFFAOYSA-N,-3.896,242.2757,-32.42588,446.15418,5.50548,-793.28456,-0.10601,-0.04611,-793.3217,-0.116,-0.04609,1281.790776374,-1890.8738,-0.19418,-0.14578
10984,11133,c1ccc(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,PJLCQVQIRMCQOG-UHFFFAOYSA-N,-3.184,369.05085,-49.47033,639.12919,7.08919,-3065.76664,-0.19535,-0.13673,-3065.82171,-0.1775,-0.12177,3969.01504524,-1325.71992,-0.18074,-0.12457
10985,11134,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,PLARTXPFWJJCOO-UHFFFAOYSA-N,-2.772,226.47402,-40.68225,421.38671,5.30222,-872.71046,-0.11001,-0.04301,-872.75667,-0.12048,-0.04903,1270.821110199,-848.59539,-0.10238,-0.04393
10986,11135,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,PLBMFUYMVKOWOX-UHFFFAOYSA-N,-3.572,310.27839,-56.54427,573.58662,6.55129,-1514.07451,-0.19175,-0.1441,-1514.13061,-0.18511,-0.13556,2799.023265791,-848.59264,-0.09992,-0.03561
10987,11136,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,PLTCRXRCLWTPKZ-UHFFFAOYSA-N,-3.584,327.25462,-38.2424,572.49714,6.54235,-2442.3514,-0.18098,-0.1268,-2442.39459,-0.16551,-0.11463,3013.773412406,-1023.0285,-0.10734,-0.04688
10988,11137,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,PMCABIWPNGVLBZ-UHFFFAOYSA-N,-1.206,222.82381,-27.04948,415.02644,5.25003,-682.69414,-0.11777,-0.04878,-682.72559,-0.12554,-0.05533,1023.600630846,-722.41525,-0.11509,-0.04819
10989,11138,c1cccc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,POLKLGVGIMTYRO-UHFFFAOYSA-N,-4.248,327.09995,-38.17885,579.05157,6.59614,-2442.36479,-0.18348,-0.12069,-2442.40824,-0.16564,-0.10708,3012.117521891,-1702.50095,-0.19804,-0.14663
10990,11139,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,PPBVEDZHSAZQNV-UHFFFAOYSA-N,-1.741,251.61651,-44.71573,461.20429,5.629,-848.58351,-0.10007,-0.03544,-848.63498,-0.11227,-0.04137,1386.446718058,-1167.00598,-0.15086,-0.0824
10991,11140,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,PPZDDPZIOUPNKL-UHFFFAOYSA-N,-1.716,248.35033,-41.90906,453.06867,5.56223,-848.57566,-0.10398,-0.04108,-848.62255,-0.11547,-0.0515,1401.067210041,-968.70894,-0.14221,-0.07076
10992,11141,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,PQTPUTQFZRJXCZ-UHFFFAOYSA-N,-3.375,397.29156,-47.65523,695.70219,7.55347,-3689.16997,-0.21715,-0.14901,-3689.22388,-0.19886,-0.13016,5177.533354338,-872.72712,-0.1097,-0.04756
10993,11142,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,PREQHJILKDOOBZ-UHFFFAOYSA-N,-3.592,354.5885,-37.6872,607.23815,6.82747,-3065.77948,-0.20328,-0.14013,-3065.82151,-0.18315,-0.12237,4004.715600723,-869.56677,-0.14005,-0.06711
10994,11143,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,PRLPHFSGOPTXIZ-UHFFFAOYSA-N,-3.048,364.15055,-39.16002,639.30691,7.09065,-3065.76602,-0.20451,-0.13717,-3065.80995,-0.18627,-0.12161,3993.615242735,-872.72413,-0.11263,-0.05108
10995,11144,c1c(O)ccc(c12)C=C3C(N2)=C(O)C=CN3,PSCVTIARIQUWRL-UHFFFAOYSA-N,-3.039,327.75739,-34.01727,568.98084,6.5135,-2442.35786,-0.18312,-0.12523,-2442.3958,-0.16766,-0.11234,2985.721154875,-1137.29861,-0.1559,-0.10432
10996,11145,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,PSUPLXSJXZLRFT-UHFFFAOYSA-N,-1.826,351.37688,-34.66988,621.44848,6.94409,-3065.7581,-0.20415,-0.13734,-3065.79675,-0.19143,-0.12489,4217.532624505,-869.57099,-0.14186,-0.07417
10997,11146,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,PTRIFBYPFGOPKK-UHFFFAOYSA-N,-4.818,225.773,-24.54081,422.41476,5.31066,-682.69314,-0.11281,-0.04365,-682.7222,-0.1224,-0.05154,1018.162060037,-738.00295,-0.11056,-0.0472
10998,11147,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,PTTHKFUDJYUJCE-UHFFFAOYSA-N,-4.55,300.0614,-40.28845,538.38865,6.26243,-1818.93334,-0.16749,-0.10802,-1818.97982,-0.15515,-0.09781,2042.406905477,-1137.31239,-0.16536,-0.11766
10999,11148,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC=CN3,PUNIZRKLVRCWRA-UHFFFAOYSA-N,-2.694,231.14111,-14.65795,429.95693,5.37256,-968.70548,-0.14598,-0.07579,-968.72219,-0.14122,-0.07165,1260.592776075,-1067.85932,-0.14647,-0.07895
11000,11149,Fc1c(F)ccc(c12)C=C3C(N2)=CC=C(F)N3,PWCJMWCERKCUOY-UHFFFAOYSA-N,-4.06,226.75202,-39.52946,422.45916,5.31102,-872.70942,-0.11367,-0.04752,-872.75487,-0.12092,-0.0547,1262.755795843,-1167.00226,-0.15127,-0.08013
11001,11150,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,PWPKOTWXMIOUFL-UHFFFAOYSA-N,-2.772,354.32772,-43.5818,621.00382,6.94044,-3065.77096,-0.19728,-0.14301,-3065.82043,-0.18017,-0.12808,4149.35271794,-3065.79926,-0.19884,-0.12546
11002,11151,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CC=CN3,PXBWZZKAAZKKEK-UHFFFAOYSA-N,-2.486,249.62003,-36.67345,453.69437,5.56737,-948.8974,-0.1659,-0.11185,-948.93768,-0.16339,-0.105,1469.656606872,-1167.00695,-0.15122,-0.07961
11003,11152,Fc1cc(F)cc(c12)C=C3C(N2)=CC(F)=CN3,PXGFOMRQZXFZHT-UHFFFAOYSA-N,-3.988,252.19961,-30.40829,462.35267,5.63842,-1195.51785,-0.14968,-0.07873,-1195.55225,-0.1455,-0.0766,1381.888373631,-738.00509,-0.11348,-0.04458
11004,11153,c1cc(N)cc(c12)C(N)=C3C(N2)=CC(N)=CN3,PZIUSBXXZZBFIR-UHFFFAOYSA-N,-3.014,318.62663,-67.47447,556.48429,6.41094,-1514.06367,-0.18496,-0.13629,-1514.13386,-0.17738,-0.12783,2697.527688197,-3689.20341,-0.20867,-0.15354
11005,11154,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,PZPUMIPHAWMTKX-UHFFFAOYSA-N,-2.436,233.51766,-33.35433,432.96757,5.39726,-737.99082,-0.11241,-0.04576,-738.02938,-0.12182,-0.05443,1132.937555106,-797.57221,-0.11657,-0.04952
11006,11155,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,QAHJTHQRLITETE-UHFFFAOYSA-N,-4.626,231.17469,-16.58452,429.06933,5.36527,-968.70191,-0.14375,-0.07349,-968.72106,-0.13935,-0.06757,1257.618537152,-1514.11316,-0.17569,-0.13457
11007,11156,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,QAHXHCQTPXPVMG-UHFFFAOYSA-N,-4.98,319.2193,-56.41384,560.92302,6.44737,-1514.07613,-0.18091,-0.14071,-1514.13222,-0.17229,-0.13529,2671.194708129,-1702.47841,-0.18394,-0.1405
11008,11157,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,QANNGHRIUMTZQJ-UHFFFAOYSA-N,-1.004,261.50875,-44.30074,475.60059,5.74714,-903.8796,-0.09502,-0.04224,-903.9304,-0.10812,-0.03851,1525.48156127,-793.2997,-0.11108,-0.04224
11009,11158,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,QBJPMVNFMXROFZ-UHFFFAOYSA-N,-5.126,426.33329,-47.99014,738.70939,7.90642,-4312.56216,-0.21728,-0.16466,-4312.61618,-0.19733,-0.14676,6469.214668794,-793.29816,-0.10687,-0.04082
11010,11159,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C=CN3,QBQFGGQGTJQLTE-UHFFFAOYSA-N,-3.045,216.16204,-22.69923,407.14719,5.18536,-627.39663,-0.11947,-0.05053,-627.42276,-0.12624,-0.05722,902.479161342,-1137.30867,-0.16962,-0.10527
11011,11160,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,QCBAAFURZIDZFU-UHFFFAOYSA-N,-0.955,236.15904,-14.88972,435.56529,5.41858,-1067.84615,-0.14712,-0.07557,-1067.86366,-0.14081,-0.07055,1402.958528559,-948.92087,-0.15128,-0.10393
11012,11161,Oc1cc(O)cc(c12)C=C3C(N2)=CC=C(N3)O,QCIFLFKYYSCYOQ-UHFFFAOYSA-N,-3.051,237.31141,-51.83198,438.26639,5.44075,-1023.00755,-0.11081,-0.05202,-1023.06406,-0.12048,-0.05691,1545.238386843,-2442.3852,-0.18761,-0.12111
11013,11162,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,QCNZAZSPYXJAHV-UHFFFAOYSA-N,-1.967,225.28288,-36.93745,418.62879,5.27959,-872.71042,-0.1136,-0.05124,-872.75147,-0.12325,-0.0585,1282.754192778,-1702.51024,-0.19593,-0.1425
11014,11163,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,QCPIBLFJUWLDFM-UHFFFAOYSA-N,-2.013,216.72479,-13.20204,405.02152,5.16792,-770.40575,-0.13451,-0.06286,-770.42071,-0.13569,-0.06471,1038.925832149,-2442.38101,-0.19138,-0.12152
11015,11164,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,QCTLHSRJFKSOFJ-UHFFFAOYSA-N,-3.23,241.35567,-13.77941,443.41591,5.48301,-1166.99449,-0.15252,-0.0811,-1167.01037,-0.145,-0.07511,1553.305523381,-872.72084,-0.11028,-0.04596
11016,11165,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,QCTVXCSHXZBQRJ-UHFFFAOYSA-N,-3.172,297.45285,-54.75734,525.88825,6.15984,-1325.68508,-0.16612,-0.11444,-1325.74103,-0.16457,-0.11626,2275.220096177,-3689.21394,-0.21165,-0.15087
11017,11166,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,QDSMWNJSGOGJSM-UHFFFAOYSA-N,-2.321,231.87076,-48.16094,429.30681,5.36722,-947.85807,-0.10995,-0.04047,-947.91243,-0.12251,-0.05102,1405.377200823,-770.41769,-0.13364,-0.06212
11018,11167,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,QETLZPGYNODPBK-UHFFFAOYSA-N,-2.915,318.0511,-53.07926,559.88805,6.43887,-1514.09302,-0.18295,-0.14257,-1514.14398,-0.17798,-0.1367,2676.419799087,-3689.21458,-0.21501,-0.15099
11019,11168,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,QFJINFGASKAAAO-UHFFFAOYSA-N,-1.221,226.96242,-44.4598,422.54076,5.31169,-872.70596,-0.11643,-0.05176,-872.75638,-0.12617,-0.05978,1264.069951293,-1137.31893,-0.16185,-0.11576
11020,11169,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,QFSLDBWKGYDQDJ-UHFFFAOYSA-N,-1.804,342.84037,-47.2235,599.51883,6.76411,-2442.35361,-0.18775,-0.12664,-2442.40641,-0.17291,-0.1126,2918.292748122,-947.87699,-0.10872,-0.04097
11021,11170,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,QGLSDHGOZULMRS-UHFFFAOYSA-N,-1.386,225.75401,-24.90389,422.40727,5.3106,-682.69216,-0.11481,-0.04564,-682.72146,-0.12414,-0.05448,1017.235621398,-947.87905,-0.11271,-0.04932
11022,11171,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C=CN3,QGPBNNSKJJSEES-UHFFFAOYSA-N,-2.781,218.44503,-17.59154,409.55846,5.20515,-770.40386,-0.13626,-0.06816,-770.42421,-0.13588,-0.06638,1014.928769169,-869.56535,-0.13706,-0.06605
11023,11172,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,QGQCYNSRVWTNPF-UHFFFAOYSA-N,-0.777,294.16728,-49.60876,534.95111,6.23422,-1325.69194,-0.17724,-0.12248,-1325.74065,-0.1746,-0.12208,2297.152393761,-3065.80863,-0.20231,-0.13636
11024,11173,c1c(F)ccc(c12)C=C3C(N2)=C(F)C=CN3,QGXLVXFMGMBSNW-UHFFFAOYSA-N,-3.922,250.16654,-35.36429,457.75784,5.60071,-848.58128,-0.10392,-0.04002,-848.62083,-0.11482,-0.05195,1410.247016559,-793.30088,-0.10594,-0.04647
11025,11174,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,QHXWOBVLRLJEBP-UHFFFAOYSA-N,-0.754,232.2446,-47.66646,431.32888,5.38382,-947.85685,-0.11568,-0.05572,-947.91013,-0.12371,-0.06222,1397.329346355,-3065.79865,-0.19451,-0.13602
11026,11175,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,QHZYFWYORGRRKW-UHFFFAOYSA-N,-2.454,340.01318,-66.91864,591.2884,6.69657,-1702.45667,-0.20183,-0.14713,-1702.52524,-0.19013,-0.13752,3185.043285436,-872.72516,-0.10997,-0.04303
11027,11176,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C(O)=CN3,QICKMMGDRXQPCE-UHFFFAOYSA-N,-2.541,393.85815,-53.53866,689.3029,7.50095,-3689.15732,-0.21935,-0.15371,-3689.21852,-0.19672,-0.13422,5233.907498468,-1514.10189,-0.19076,-0.14333
11028,11177,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CC(O)=C(N3)O,QIMFGFWQDDGNSZ-UHFFFAOYSA-N,-2.515,289.54831,-41.54833,524.65036,6.14969,-1325.69347,-0.17553,-0.11979,-1325.73337,-0.17139,-0.12183,2322.353264275,-2442.3785,-0.18017,-0.12602
11029,11178,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,QJHLBMMCUXQYBB-UHFFFAOYSA-N,-4.122,363.45295,-45.79101,637.70982,7.07754,-3065.76395,-0.20313,-0.14154,-3065.8159,-0.18968,-0.12764,4127.123250612,-682.70715,-0.11791,-0.04909
11030,11179,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,QJOFREGZGHNPOS-UHFFFAOYSA-N,-1.031,359.0187,-76.67171,639.5977,7.09303,-1890.84997,-0.19404,-0.1417,-1890.92642,-0.19179,-0.13898,3846.243263196,-2442.39191,-0.1828,-0.12016
11031,11180,c1cccc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,QLGIONPLSSHLAK-UHFFFAOYSA-N,-2.872,331.70491,-41.31414,583.01505,6.62867,-2442.35165,-0.18414,-0.11926,-2442.39843,-0.17509,-0.11,3041.372623859,-848.60254,-0.10031,-0.03576
11032,11181,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,QMCMNHSUMFXZRT-UHFFFAOYSA-N,-1.175,351.23556,-42.10204,620.74728,6.93833,-3065.76195,-0.20398,-0.13995,-3065.81021,-0.18944,-0.12643,4266.053916858,-848.59419,-0.10409,-0.0414
11033,11182,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C=CN3,QMEYGAMMJJIPRR-UHFFFAOYSA-N,-2.673,316.23594,-62.72386,552.52302,6.37843,-1514.06613,-0.16864,-0.12267,-1514.1312,-0.16783,-0.12663,2796.533008814,-3689.20879,-0.21561,-0.14766
11034,11183,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,QMSVAPNDRUSXJN-UHFFFAOYSA-N,-1.964,426.81548,-43.36708,723.45983,7.78127,-4312.57241,-0.22232,-0.15941,-4312.62081,-0.19931,-0.13915,6318.56086199,-3065.81255,-0.2023,-0.13921
11035,11184,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,QNJHIIFICBPIEK-UHFFFAOYSA-N,-1.437,224.91248,-28.0861,420.08464,5.29154,-682.69386,-0.11499,-0.04763,-682.72636,-0.12456,-0.05602,1020.357882226,-3065.79799,-0.20333,-0.13605
11036,11185,c1cc(N)c(N)c(c12)C=C3C(N2)=CC=CN3,QNOIBDPZLQQRTP-UHFFFAOYSA-N,-3.278,231.46726,-15.33859,430.89067,5.38022,-968.70208,-0.14568,-0.07414,-968.71981,-0.14074,-0.06819,1261.372705997,-2442.38578,-0.1824,-0.12453
11037,11186,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,QNQLOMHEZKJDCD-UHFFFAOYSA-N,-1.501,274.93329,-38.56493,492.76799,5.88803,-1137.30768,-0.16655,-0.12154,-1137.34527,-0.16405,-0.1228,1811.470347611,-3065.79164,-0.2029,-0.13628
11038,11187,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,QOPAKNRFBBUIBM-UHFFFAOYSA-N,-3.537,250.82897,-44.22672,457.35773,5.59743,-848.57437,-0.10379,-0.04503,-848.62222,-0.11418,-0.05366,1392.687164525,-682.70598,-0.11288,-0.04387
11039,11188,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,QOSPDOSIMRXKDC-UHFFFAOYSA-N,-3.537,336.65005,-50.12956,600.67979,6.77364,-2442.3509,-0.17877,-0.11842,-2442.40648,-0.16626,-0.10856,2960.738304942,-1818.95359,-0.1673,-0.10805
11040,11189,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,QOZDGQRLXHRJJU-UHFFFAOYSA-N,-0.772,407.83613,-53.58586,681.4541,7.43654,-3689.17217,-0.2175,-0.15486,-3689.23183,-0.2005,-0.13697,5151.139401618,-968.7216,-0.14565,-0.07547
11041,11190,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,QQVGTZMUGMNFSL-UHFFFAOYSA-N,-1.054,234.97407,-41.23967,432.19652,5.39094,-1023.0139,-0.10515,-0.0482,-1023.06191,-0.11637,-0.05006,1570.332333059,-872.72471,-0.11353,-0.04748
11042,11191,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,QRMGVGRUOSSGBN-UHFFFAOYSA-N,-1.124,224.25895,-15.58724,417.72812,5.2722,-869.55353,-0.13787,-0.06861,-869.5717,-0.1355,-0.06657,1142.336512647,-3065.80345,-0.19639,-0.14208
11043,11192,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,QRNHHPKCQGJFGT-UHFFFAOYSA-N,-1.384,224.81365,-14.92731,419.40728,5.28598,-869.56008,-0.14008,-0.06613,-869.57737,-0.1382,-0.06473,1142.061803992,-948.91425,-0.16587,-0.11178
11044,11193,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,QRPYTYPXRWOZSI-UHFFFAOYSA-N,-1.124,296.45391,-51.63832,520.25097,6.11358,-1325.6916,-0.16705,-0.11836,-1325.74462,-0.16737,-0.12252,2300.146777173,-1195.53236,-0.14982,-0.07901
11045,11194,c1c(N)ccc(c12)C=C3C(N2)=C(N)C=CN3,QRSPTCUHPHGIBI-UHFFFAOYSA-N,-2.876,425.63483,-44.78085,719.13814,7.7458,-4312.58295,-0.23025,-0.16937,-4312.63265,-0.21076,-0.15035,6522.520161352,-1514.09067,-0.18442,-0.13581
11046,11195,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,QRZRZPPHIOTWJP-UHFFFAOYSA-N,-1.825,315.61393,-50.48362,545.51269,6.3209,-1514.09472,-0.18658,-0.14229,-1514.14302,-0.18273,-0.13684,2710.433137569,-738.00682,-0.11254,-0.04607
11047,11196,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CC=C(F)N3,QSVQHLPSURZJFE-UHFFFAOYSA-N,-4.19,231.30223,-41.01264,428.06979,5.35707,-947.86076,-0.11883,-0.05584,-947.90955,-0.12439,-0.05893,1397.747562309,-968.71734,-0.14339,-0.07298
11048,11197,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC=C(N3)O,QTDJLWPJDXSMNT-UHFFFAOYSA-N,-2.689,231.1879,-15.23207,429.44032,5.36832,-968.70437,-0.1447,-0.07035,-968.72185,-0.14075,-0.06774,1259.084198785,-1514.10402,-0.18025,-0.14023
11049,11198,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,QUBULZZMLRLUNH-UHFFFAOYSA-N,-1.095,239.54803,-30.033,440.6343,5.46018,-793.2828,-0.10629,-0.04296,-793.31638,-0.11776,-0.0526,1291.845594209,-903.89924,-0.09493,-0.04252
11050,11199,c1cccc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,QUGDPSMUBHJYNL-UHFFFAOYSA-N,-2.602,395.97407,-40.40574,677.68759,7.40563,-3689.16992,-0.20856,-0.15166,-3689.21493,-0.18415,-0.13077,5048.880421878,-4312.60577,-0.21575,-0.16319
11051,11200,c1cccc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,QUPSGZMEVIKOGP-UHFFFAOYSA-N,-3.229,234.58068,-36.53564,435.47676,5.41786,-737.99192,-0.10774,-0.0411,-738.03422,-0.11902,-0.0504,1128.379796534,-627.40779,-0.11962,-0.05088
11052,11201,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,QVBLUYQNYOMAQD-UHFFFAOYSA-N,-1.859,228.72322,-22.41574,423.30283,5.31795,-760.50568,-0.13466,-0.08191,-760.5291,-0.13874,-0.0912,1118.732824735,-1067.86188,-0.14663,-0.07513
11053,11202,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,QVTZXWBAWGSZSY-UHFFFAOYSA-N,-0.846,221.85828,-39.64523,414.22099,5.24342,-797.55538,-0.1136,-0.0442,-797.59996,-0.12395,-0.05232,1146.485013309,-1023.02477,-0.1104,-0.05189
11054,11203,c1cc(N)c(N)c(c12)C=C3C(N2)=CC=C(N3)N,QXDKLFJRQVUBEG-UHFFFAOYSA-N,-3.193,294.37418,-55.65817,525.33464,6.1553,-1325.67077,-0.1768,-0.11932,-1325.73017,-0.1751,-0.11707,2316.140719694,-872.72567,-0.1135,-0.05115
11055,11204,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,QXJVDOILWQGBSI-UHFFFAOYSA-N,-4.494,232.38043,-49.06725,431.3404,5.38391,-947.86331,-0.10709,-0.03877,-947.91796,-0.11851,-0.04483,1391.07260873,-770.41722,-0.13444,-0.06282
11056,11205,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,QXYJNWWPDIGXCN-UHFFFAOYSA-N,-1.884,228.70912,-15.06517,422.6997,5.313,-968.70048,-0.14213,-0.06977,-968.71816,-0.13905,-0.06874,1286.300922352,-1167.01058,-0.15207,-0.08076
11057,11206,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,QXYKZYBRTIDDLK-UHFFFAOYSA-N,-3.322,341.84637,-52.92212,598.41625,6.75507,-2442.34669,-0.18266,-0.12129,-2442.40698,-0.16643,-0.10589,2911.686526084,-1325.70739,-0.16581,-0.11435
11058,11207,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,QYHUUGDFPURHJJ-UHFFFAOYSA-N,-0.777,229.83879,-15.34607,425.3947,5.33512,-968.69377,-0.14389,-0.07443,-968.71165,-0.14027,-0.07048,1275.735252126,-947.87422,-0.11011,-0.04057
11059,11208,c1cccc(c12)C=C3C(N2)=CC=C(N3)N,QYRCRPXPCDHBIQ-UHFFFAOYSA-N,-2.866,319.31863,-54.6437,561.58227,6.45278,-1514.08424,-0.19773,-0.14559,-1514.13833,-0.18786,-0.13691,2684.369215964,-1514.11963,-0.18077,-0.14109
11060,11209,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC=C(F)N3,QZPPDPWCUUPAMX-UHFFFAOYSA-N,-4.707,226.94673,-40.86421,423.26006,5.3176,-872.7023,-0.11857,-0.05929,-872.74797,-0.12459,-0.0642,1262.639443935,-872.72049,-0.11667,-0.05235
11061,11210,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,QZQWXJKOYVXWPS-UHFFFAOYSA-N,-3.042,336.56444,-50.94662,582.95073,6.62814,-2442.35309,-0.18921,-0.1153,-2442.41182,-0.17344,-0.10012,2953.52305013,-2442.38013,-0.1869,-0.12599
11062,11211,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,QZWVFUIQZOMVCG-UHFFFAOYSA-N,-2.691,259.9606,-40.69426,470.73369,5.7072,-903.87152,-0.10117,-0.04374,-903.91865,-0.11288,-0.04269,1554.356804654,-682.70536,-0.11489,-0.04598
11063,11212,Fc1cccc(c12)C(F)=C3C(N2)=CC=CN3,RACIAOPRMNZYKB-UHFFFAOYSA-N,-3.897,312.06136,-48.66147,535.68336,6.24023,-1514.08493,-0.19653,-0.14624,-1514.13167,-0.19105,-0.13909,2800.251609352,-770.41593,-0.1362,-0.06811
11064,11213,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,RANFIZXSGREHIP-UHFFFAOYSA-N,-4.747,238.90828,-15.94953,441.52906,5.46753,-1067.83965,-0.14806,-0.07545,-1067.85808,-0.14076,-0.06805,1374.670143866,-1325.71634,-0.17641,-0.12214
11065,11214,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,RANMAFLPMIMJFZ-UHFFFAOYSA-N,-1.715,216.75026,-32.30464,407.36236,5.18713,-722.40219,-0.11503,-0.04248,-722.43704,-0.12371,-0.05238,1023.684993468,-848.5993,-0.10382,-0.04034
11066,11215,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,RASZEZFGQRODIM-UHFFFAOYSA-N,-2.686,229.29567,-13.46442,424.57298,5.32837,-968.70294,-0.14289,-0.06913,-968.71836,-0.14056,-0.0685,1284.658565477,-947.87215,-0.11539,-0.05556
11067,11216,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,RBKRIDKZVWJSTE-UHFFFAOYSA-N,-1.886,421.0679,-47.53364,699.16265,7.58187,-4312.57152,-0.22476,-0.16215,-4312.62571,-0.20288,-0.14242,6457.041519653,-1702.4856,-0.20092,-0.14638
11068,11217,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CC(O)=CN3,RBLUKCDVSJAWLT-UHFFFAOYSA-N,-2.601,278.30991,-47.61899,501.74114,5.96167,-1137.29447,-0.16662,-0.12115,-1137.34323,-0.1593,-0.11961,1773.096667221,-3689.19419,-0.21798,-0.15271
11069,11218,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,RCFNOUUQGAYHRI-UHFFFAOYSA-N,-1.472,419.72073,-44.5968,704.47825,7.62549,-4312.57465,-0.23261,-0.17166,-4312.62474,-0.20929,-0.14965,6495.565847524,-1325.71641,-0.1752,-0.11934
11070,11219,c1cc(N)cc(c12)C=C3C(N2)=C(N)C=CN3,RCIDJURVJRQNJJ-UHFFFAOYSA-N,-2.883,353.52485,-70.64651,652.26029,7.19695,-1890.8432,-0.20381,-0.15326,-1890.91317,-0.1955,-0.14192,3829.360881271,-3065.79671,-0.20209,-0.14063
11071,11220,c1ccc(F)c(c12)C=C3C(N2)=CC(F)=CN3,RCQQUCDZBYZWFT-UHFFFAOYSA-N,-3.952,226.03359,-39.41901,420.54228,5.29529,-872.70554,-0.11329,-0.05113,-872.74951,-0.12194,-0.05809,1273.509205558,-1890.88083,-0.19325,-0.14096
11072,11221,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,RDOMPDZOGAIGHO-UHFFFAOYSA-N,-1.7,290.51634,-44.25605,517.75324,6.09308,-1325.6996,-0.18114,-0.13088,-1325.74288,-0.17856,-0.12741,2314.304798998,-2442.37878,-0.18337,-0.11871
11073,11222,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,RDZYLEFMLPVHSC-UHFFFAOYSA-N,-3.398,226.37211,-16.85549,423.2628,5.31762,-869.553,-0.13954,-0.0689,-869.5725,-0.1359,-0.06527,1117.844464364,-3065.79501,-0.20286,-0.13895
11074,11223,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,REGOVWOVXJOUCK-UHFFFAOYSA-N,-2.779,234.86125,-13.24329,431.67284,5.38664,-1067.85162,-0.14594,-0.07553,-1067.86687,-0.14152,-0.07134,1423.709042087,-1514.09078,-0.16839,-0.12262
11075,11224,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,REKCVMIEQVMHTB-UHFFFAOYSA-N,-1.912,321.6707,-54.70953,559.83766,6.43846,-1514.10186,-0.18355,-0.14109,-1514.1551,-0.18068,-0.1375,2695.207394083,-4312.61765,-0.22085,-0.1578
11076,11225,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,REROVAQKPTUXOT-UHFFFAOYSA-N,-0.718,237.32467,-15.7129,438.27517,5.44082,-1067.84354,-0.14924,-0.08079,-1067.86181,-0.14181,-0.07206,1391.667653437,-682.70633,-0.11523,-0.04799
11077,11226,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,REWVTXARCUQUMI-UHFFFAOYSA-N,-1.884,251.07605,-38.90618,456.12629,5.58732,-848.58336,-0.10518,-0.04552,-848.62675,-0.11719,-0.04453,1416.305071892,-968.71688,-0.14535,-0.07373
11078,11227,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,RFHMAAVXGOODMT-UHFFFAOYSA-N,-0.917,224.73956,-16.48754,419.23637,5.28458,-869.55499,-0.13874,-0.07193,-869.57388,-0.13619,-0.06878,1133.704407517,-1137.32663,-0.16622,-0.12134
11079,11228,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,RFLNTRZFWAJDOM-UHFFFAOYSA-N,-1.763,237.29915,-13.55782,438.35339,5.44147,-1067.85617,-0.14934,-0.07128,-1067.87144,-0.14379,-0.06792,1396.16841067,-848.59198,-0.10395,-0.04532
11080,11229,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,RFOPUIMUSZPETI-UHFFFAOYSA-N,-1.32,384.88998,-46.48558,649.48843,7.1742,-3689.16411,-0.2137,-0.15532,-3689.21536,-0.19538,-0.13871,5355.517024869,-2442.37739,-0.17813,-0.11807
11081,11230,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,RFSHXZGAWRULNE-UHFFFAOYSA-N,-1.023,332.06284,-43.84732,569.08525,6.51435,-2442.35822,-0.1835,-0.11146,-2442.40787,-0.17202,-0.10138,3079.041011531,-3689.21076,-0.21614,-0.15366
11082,11231,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,RFUHCNTUROBYOQ-UHFFFAOYSA-N,-1.971,332.38717,-44.27374,580.42992,6.60746,-2442.3584,-0.18815,-0.12486,-2442.409,-0.17574,-0.11231,3029.075114348,-1023.03202,-0.10483,-0.04847
11083,11232,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,RGDWHZQVNNLLCK-UHFFFAOYSA-N,-0.79,243.47874,-35.39291,448.32011,5.52326,-793.28672,-0.10727,-0.04403,-793.32795,-0.11865,-0.05465,1265.93562062,-869.56635,-0.13769,-0.0685
11084,11233,Nc1cc(N)cc(c12)C=C3C(N2)=CC=CN3,RGEJKERIFLRYRR-UHFFFAOYSA-N,-3.066,242.49582,-35.30327,446.07483,5.50483,-793.28392,-0.10345,-0.03969,-793.32349,-0.1143,-0.04805,1268.818578888,-869.57324,-0.13988,-0.06586
11085,11234,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)C(F)=CN3,RGQCIWSOJUKNEU-UHFFFAOYSA-N,-4.549,396.87979,-49.3084,652.91624,7.20234,-3689.16535,-0.21833,-0.15883,-3689.22141,-0.20148,-0.14115,5256.448009592,-1325.71389,-0.16664,-0.11817
11086,11235,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,RGRMMUSCKHGZBK-UHFFFAOYSA-N,-2.254,272.52088,-38.78227,484.70827,5.82189,-1137.29894,-0.1707,-0.13107,-1137.33945,-0.16887,-0.13028,1863.547307307,-4312.62871,-0.22863,-0.16795
11087,11236,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC(N)=CN3,RHEPDSCUIOEEJA-UHFFFAOYSA-N,-3.657,280.04712,-50.06267,507.10809,6.00572,-1137.2976,-0.16052,-0.10779,-1137.34883,-0.15778,-0.11008,1777.258458812,-1514.12052,-0.18582,-0.1415
11088,11237,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,RHFLTLHEUQVYTA-UHFFFAOYSA-N,-1.385,334.89628,-62.7554,612.48011,6.87049,-1702.46989,-0.19715,-0.14994,-1702.53186,-0.1898,-0.14054,3243.733986867,-947.87705,-0.11876,-0.05622
11089,11238,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,RHLAXMQRAYFEAD-UHFFFAOYSA-N,-0.773,236.00095,-46.73444,435.94297,5.42168,-1023.01396,-0.10989,-0.04988,-1023.06671,-0.1203,-0.05722,1538.034879323,-968.71988,-0.14427,-0.07002
11090,11239,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,RHRBOMHMCTYKJX-UHFFFAOYSA-N,-2.93,229.61872,-13.0042,424.84714,5.33062,-968.69902,-0.14364,-0.07155,-968.71374,-0.14059,-0.06756,1284.541193339,-793.29797,-0.10647,-0.04302
11091,11240,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC=CN3,RICNMPYLDHECKD-UHFFFAOYSA-N,-3.984,298.61517,-50.09542,530.80339,6.20018,-1325.69808,-0.17145,-0.12527,-1325.74696,-0.16941,-0.1248,2230.339206334,-3689.21011,-0.20693,-0.15001
11092,11241,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)C=CN3,RIVSEKKUQAPRGV-UHFFFAOYSA-N,-3.821,322.94805,-54.21846,558.39597,6.42663,-1514.10689,-0.18401,-0.13139,-1514.16031,-0.18334,-0.13102,2725.877070434,-738.00735,-0.1079,-0.04148
11093,11242,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=CN3,RJFBZMFQQPVBOR-UHFFFAOYSA-N,-1.888,243.68194,-13.68912,448.4862,5.52462,-1166.99263,-0.15368,-0.07819,-1167.00807,-0.14568,-0.06968,1530.536343979,-760.51909,-0.13448,-0.08228
11094,11243,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,RJJBKKYAYIUCII-UHFFFAOYSA-N,-0.839,244.16154,-15.36367,448.96232,5.52853,-1166.98709,-0.15277,-0.07905,-1167.00482,-0.14396,-0.07003,1517.844836221,-797.5697,-0.11377,-0.04412
11095,11244,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,RJNCHPKFGZIGLD-UHFFFAOYSA-N,-1.904,236.2337,-44.42025,434.83857,5.41262,-1023.01227,-0.11254,-0.04548,-1023.06477,-0.12091,-0.0501,1543.586488264,-1325.6954,-0.17619,-0.11886
11096,11245,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC(O)=CN3,RLCKSRJTQUQRDB-UHFFFAOYSA-N,-2.415,425.35265,-42.64377,709.93685,7.67029,-4312.5625,-0.2146,-0.16664,-4312.60994,-0.19264,-0.15048,6369.967451561,-947.87982,-0.10695,-0.03927
11097,11246,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,RMCPYXIPESYVHY-UHFFFAOYSA-N,-4.512,337.35371,-71.44248,644.24238,7.13115,-1702.45343,-0.18602,-0.13055,-1702.52416,-0.18317,-0.12966,3290.046729465,-968.71431,-0.14179,-0.06968
11098,11247,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC=CN3,RNVKPNKJASOXRY-UHFFFAOYSA-N,-3.332,230.82737,-12.86263,428.79243,5.363,-968.70976,-0.14497,-0.07637,-968.72425,-0.14075,-0.07336,1267.065632196,-2442.37293,-0.18213,-0.12092
11099,11248,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ROOPIGKQDYYTJQ-UHFFFAOYSA-N,-0.98,295.77034,-51.81375,525.93846,6.16026,-1325.67981,-0.17495,-0.13431,-1325.73352,-0.16731,-0.13115,2216.190884346,-968.70915,-0.14348,-0.07423
11100,11249,c1c(N)cc(N)c(c12)C=C3C(N2)=CC=C(N3)N,RPGWINPRIAMASJ-UHFFFAOYSA-N,-3.175,227.43266,-38.6382,423.88783,5.32275,-872.70752,-0.11621,-0.05188,-872.75257,-0.12399,-0.0588,1254.856402209,-1514.11091,-0.19671,-0.14487
11101,11250,O=C(O)c1cccc(c12)C=C3C(N2)=CC=CN3,RPULMNGDCNYJFM-UHFFFAOYSA-N,-3.587,222.35055,-32.60955,416.57653,5.26275,-797.5546,-0.11815,-0.05287,-797.59183,-0.12506,-0.05865,1137.761977547,-872.71684,-0.11833,-0.05915
11102,11251,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)C=CN3,RQKZCRCOOGZRSE-UHFFFAOYSA-N,-3.055,252.32328,-30.28438,461.96859,5.63527,-1195.51941,-0.14606,-0.07674,-1195.55457,-0.14017,-0.07654,1378.086337032,-2442.37824,-0.18868,-0.11511
11103,11252,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,RRMLYIBVHPBSDG-UHFFFAOYSA-N,-1.759,242.51002,-14.01335,445.03692,5.49632,-1166.9931,-0.15229,-0.08182,-1167.00906,-0.14445,-0.07372,1538.383969863,-903.89,-0.10094,-0.04462
11104,11253,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,RSNJHTHBMFIECE-UHFFFAOYSA-N,-2.556,232.3702,-32.38322,427.74956,5.35444,-737.98996,-0.11195,-0.04305,-738.02697,-0.12216,-0.04849,1150.538736376,-1514.11165,-0.19573,-0.14549
11105,11254,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,RSYSCSPTJXITQZ-UHFFFAOYSA-N,-4.364,231.00992,-13.68369,428.81055,5.36315,-968.70803,-0.143,-0.06629,-968.7234,-0.13958,-0.06393,1265.624571654,-1067.85529,-0.14767,-0.07536
11106,11255,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,RTLQRMCGHYAREB-UHFFFAOYSA-N,-1.436,337.50726,-50.81554,589.71891,6.68369,-2442.35346,-0.18913,-0.11847,-2442.41131,-0.17292,-0.10446,2924.227336243,-722.41488,-0.11504,-0.04278
11107,11256,c1ccc(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,RTMVUVCSYATYHX-UHFFFAOYSA-N,-4.614,236.91073,-44.52631,436.72086,5.42807,-1023.01573,-0.11134,-0.04376,-1023.07027,-0.12076,-0.04954,1539.414396434,-968.71724,-0.14241,-0.06891
11108,11257,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,RTMWEYNQVZJGQW-UHFFFAOYSA-N,-1.866,223.92484,-14.7846,416.55117,5.26254,-869.55687,-0.13739,-0.06674,-869.57376,-0.13618,-0.06397,1147.140046345,-4312.61602,-0.22299,-0.16061
11109,11258,c1cc(O)cc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,RVPRBGQAFGVFPV-UHFFFAOYSA-N,-2.837,236.59742,-47.53033,436.08613,5.42286,-1023.0117,-0.10685,-0.04066,-1023.065,-0.11709,-0.0485,1547.70872574,-1137.31508,-0.16616,-0.12116
11110,11259,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,RWBOIPCNOCBNJR-UHFFFAOYSA-N,-1.437,354.47622,-40.72026,644.35554,7.13208,-3065.7687,-0.19658,-0.14154,-3065.81567,-0.17827,-0.12801,4143.187326307,-4312.61911,-0.23083,-0.17008
11111,11260,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,RWQLPFHOQRJDHI-UHFFFAOYSA-N,-3.409,227.07139,-44.20789,423.17722,5.31692,-872.70992,-0.11006,-0.03961,-872.75905,-0.12155,-0.05159,1264.493130606,-1890.87509,-0.20277,-0.15242
11112,11261,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,RXDITHXWAUOQNH-UHFFFAOYSA-N,-2.033,238.28193,-34.74819,436.57943,5.42691,-793.28092,-0.10631,-0.04006,-793.31973,-0.1161,-0.04961,1284.609073897,-872.72085,-0.11325,-0.05142
11113,11262,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,RXFALIGRSINDJA-UHFFFAOYSA-N,-5.014,265.51625,-53.83497,479.2313,5.77694,-959.16466,-0.10027,-0.03996,-959.22332,-0.11224,-0.05081,1680.891426717,-1325.72322,-0.18059,-0.13034
11114,11263,c1cccc(c12)C=C3C(N2)=C(O)C=C(N3)O,RYIGRHZGNRFQTN-UHFFFAOYSA-N,-3.014,251.38575,-33.78928,459.18643,5.61244,-948.91307,-0.15704,-0.08645,-948.94916,-0.15905,-0.0915,1464.799107397,-869.56646,-0.13937,-0.06876
11115,11264,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,RZLDQONUFXLZSI-UHFFFAOYSA-N,-4.548,237.85181,-50.04073,439.14341,5.44795,-1023.00863,-0.11206,-0.05224,-1023.06604,-0.12316,-0.05611,1536.757411362,-1067.86688,-0.1456,-0.07529
11116,11265,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,RZWZPPRULDCICH-UHFFFAOYSA-N,-0.774,244.27472,-39.2543,450.79604,5.54358,-793.28164,-0.10298,-0.04706,-793.32676,-0.11602,-0.04766,1254.272193329,-1514.12771,-0.18308,-0.14049
11117,11266,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,SAOCHPOWZURKAC-UHFFFAOYSA-N,-2.438,225.73869,-37.63542,418.93404,5.28209,-872.7084,-0.10999,-0.04523,-872.75088,-0.12046,-0.05301,1289.547677735,-1067.85953,-0.14894,-0.08076
11118,11267,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,SBAQSQPOVVOMMD-UHFFFAOYSA-N,-0.822,367.67826,-48.40609,623.76166,6.96307,-3065.76526,-0.2024,-0.13982,-3065.82043,-0.18283,-0.12195,3954.86520936,-848.60146,-0.10522,-0.04591
11119,11268,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,SBWLQQWUZBJKFR-UHFFFAOYSA-N,-1.732,410.38363,-41.85582,647.67252,7.1593,-4312.56151,-0.22399,-0.16544,-4312.60838,-0.20886,-0.14946,6785.894892949,-869.56803,-0.13853,-0.07184
11120,11269,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CC(O)=CN3,SDIINCLRSBZYDO-UHFFFAOYSA-N,-2.74,233.52634,-35.20308,433.23734,5.39948,-737.99034,-0.10896,-0.04031,-738.03179,-0.1194,-0.04934,1142.790811083,-1067.87303,-0.14881,-0.07079
11121,11270,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,SDNLDBUERDHTRD-UHFFFAOYSA-N,-1.743,240.79311,-38.04102,439.92541,5.45437,-793.28488,-0.1088,-0.04153,-793.32985,-0.12024,-0.04819,1278.436813303,-3689.20158,-0.2123,-0.15427
11122,11271,c1c(F)c(F)cc(c12)C=C3C(N2)=CC=C(F)N3,SDTJLCVEUWHQQA-UHFFFAOYSA-N,-4.146,275.54981,-46.63701,496.40901,5.91791,-1137.2844,-0.1602,-0.11557,-1137.33384,-0.15802,-0.11581,1810.378251002,-2442.38456,-0.18295,-0.11123
11123,11272,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,SDTRBVHSGQPIFL-UHFFFAOYSA-N,-4.584,225.98711,-29.41102,422.63146,5.31244,-682.68966,-0.10902,-0.04611,-682.72559,-0.1188,-0.05483,1004.715013757,-2442.38415,-0.18741,-0.12438
11124,11273,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,SEBGPRUNGPUKBU-UHFFFAOYSA-N,-1.908,317.28579,-58.52747,570.95004,6.52966,-1514.07916,-0.18541,-0.13118,-1514.13792,-0.18479,-0.12972,2768.031916372,-793.30213,-0.10726,-0.0443
11125,11274,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC(F)=CN3,SECCLIIGERZUPJ-UHFFFAOYSA-N,-4.214,295.66423,-43.36429,517.08772,6.08762,-1325.70494,-0.17556,-0.13468,-1325.74678,-0.17455,-0.13391,2277.079237668,-793.30053,-0.10335,-0.03975
11126,11275,Nc1cccc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,SEJWDUIKYKRKTI-UHFFFAOYSA-N,-3.423,230.57743,-42.03819,426.74669,5.34621,-947.86291,-0.11066,-0.04507,-947.91043,-0.12085,-0.05271,1409.758950011,-3689.20357,-0.21695,-0.15765
11127,11276,c1c(F)ccc(c12)C(F)=C3C(N2)=CC(F)=CN3,SEJZYSLHANZCPY-UHFFFAOYSA-N,-4.098,319.92733,-57.61862,566.88031,6.49626,-1514.08973,-0.18261,-0.1395,-1514.1462,-0.17776,-0.13653,2712.8072782,-1137.31899,-0.17039,-0.1307
11128,11277,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,SEROJDZIRFHMGS-UHFFFAOYSA-N,-4.657,364.44266,-44.33438,637.23266,7.07362,-3065.77902,-0.20145,-0.13626,-3065.82947,-0.18349,-0.11735,4048.653047346,-1137.31689,-0.16011,-0.1077
11129,11278,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,SEVNKZIPLAIOIG-UHFFFAOYSA-N,-0.778,354.74904,-49.38224,601.82379,6.78303,-3065.75564,-0.20742,-0.13926,-3065.81313,-0.18837,-0.12101,4109.314958356,-1702.49927,-0.19623,-0.14906
11130,11279,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,SFRULQAKKNFKRL-UHFFFAOYSA-N,-1.285,270.40914,-34.0301,477.80415,5.76523,-1137.31654,-0.16716,-0.11316,-1137.35005,-0.16916,-0.11579,1894.146137337,-1023.03119,-0.10973,-0.04989
11131,11280,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,SGJSOXSOTGZMST-UHFFFAOYSA-N,-1.245,222.26971,-41.32372,416.03022,5.25826,-797.55343,-0.11939,-0.05499,-797.59943,-0.12662,-0.06058,1130.605247096,-968.71296,-0.14344,-0.07142
11132,11281,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CC(N)=CN3,SHCOOPGLLXQLER-UHFFFAOYSA-N,-3.101,270.98677,-44.55534,496.17942,5.91603,-1137.28805,-0.1711,-0.10732,-1137.33446,-0.16745,-0.10696,1874.318813079,-1325.72126,-0.17088,-0.1249
11133,11282,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,SHIWKRHDZNARSS-UHFFFAOYSA-N,-3.17,372.07651,-40.05149,627.58478,6.99445,-3689.15505,-0.21384,-0.15808,-3689.20083,-0.20022,-0.14418,5547.274956211,-1514.1329,-0.18338,-0.13079
11134,11283,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,SHPSXZSTADMVDD-UHFFFAOYSA-N,-0.821,237.11164,-40.87603,437.86138,5.43743,-1023.01415,-0.11623,-0.05388,-1023.06467,-0.12212,-0.05709,1526.277673442,-1167.00957,-0.15317,-0.07801
11135,11284,c1cccc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,SHSMYNZWNUTVSO-UHFFFAOYSA-N,-1.85,251.81455,-34.88506,463.30633,5.64625,-848.57784,-0.10714,-0.04045,-848.61869,-0.11691,-0.05045,1407.107799055,-1167.00422,-0.1522,-0.07872
11136,11285,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,SHVHPMHCMRPOOF-UHFFFAOYSA-N,-2.363,298.7488,-51.01586,530.62344,6.19871,-1325.68273,-0.16774,-0.12155,-1325.73384,-0.16367,-0.11926,2236.19515109,-1023.03038,-0.11227,-0.04531
11137,11286,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,SICDKLHSPIIDLT-UHFFFAOYSA-N,-2.001,258.61825,-45.05936,467.70335,5.68233,-903.87689,-0.09691,-0.03401,-903.92702,-0.11083,-0.04772,1552.854522479,-4312.60759,-0.21294,-0.16534
11138,11287,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,SJWAHLHEDSYBTB-UHFFFAOYSA-N,-3.024,245.4382,-36.87882,453.77885,5.56806,-793.28801,-0.10359,-0.03687,-793.32982,-0.11556,-0.04769,1247.628336857,-1702.48273,-0.18525,-0.13008
11139,11288,Fc1cccc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,SLKLSSZQXJSMOM-UHFFFAOYSA-N,-4.554,382.87433,-44.7203,633.56006,7.04348,-3689.16772,-0.21782,-0.15803,-3689.21987,-0.19993,-0.13996,5403.091381369,-968.72502,-0.14453,-0.07595
11140,11289,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,SLYPDERJHZKUCL-UHFFFAOYSA-N,-1.742,251.10255,-33.11308,457.22844,5.59637,-948.90677,-0.147,-0.10203,-948.94089,-0.15096,-0.10881,1468.05608257,-1325.70478,-0.17423,-0.13376
11141,11290,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,SNKHBHGOLOJVCF-UHFFFAOYSA-N,-2.03,270.4528,-35.75229,484.37606,5.81916,-1137.29344,-0.18555,-0.12569,-1137.33105,-0.17879,-0.12652,1877.019761664,-872.72276,-0.11612,-0.05226
11142,11291,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,SNKYZVRWTXBTIO-UHFFFAOYSA-N,-4.869,317.35834,-25.87208,566.14545,6.49023,-2442.35288,-0.19051,-0.12307,-2442.38147,-0.17908,-0.11508,3175.61088791,-797.56874,-0.1181,-0.05329
11143,11292,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,SPBQJUCXUKRCRL-UHFFFAOYSA-N,-4.849,234.25367,-33.42029,434.3183,5.40835,-737.98627,-0.11193,-0.04767,-738.02572,-0.12104,-0.05557,1133.009006191,-1195.53354,-0.1461,-0.07714
11144,11293,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=CN3,SPCWDTHOMWXORJ-UHFFFAOYSA-N,-2.832,244.63381,-39.27419,451.72258,5.55118,-793.28918,-0.1054,-0.03724,-793.33397,-0.11766,-0.04714,1256.446938683,-1167.01081,-0.15169,-0.08135
11145,11294,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,SPECKFHUBKBNSM-UHFFFAOYSA-N,-0.754,361.27877,-40.82199,615.60324,6.89612,-3065.76495,-0.20453,-0.14036,-3065.80991,-0.1903,-0.12567,4131.255480059,-738.00448,-0.11213,-0.04303
11146,11295,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,SPOFJSPWCSXJPD-UHFFFAOYSA-N,-1.812,240.04767,-33.45285,441.29749,5.46563,-793.28477,-0.10602,-0.04337,-793.32224,-0.1165,-0.05366,1278.024424532,-968.72209,-0.14257,-0.06605
11147,11296,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CC=C(F)N3,SQKIOQFKNIDMFD-UHFFFAOYSA-N,-4.502,254.11669,-38.39728,465.45689,5.6639,-948.89861,-0.14998,-0.09388,-948.93869,-0.15022,-0.09967,1424.772586952,-2442.37841,-0.18867,-0.11827
11148,11297,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,SQYFDAZVUBASAM-UHFFFAOYSA-N,-1.775,223.52239,-14.06899,415.29061,5.25219,-869.54457,-0.1385,-0.06761,-869.56071,-0.13744,-0.06563,1155.05427333,-1023.03382,-0.11102,-0.04393
11149,11298,c1cc(O)c(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,SRVYFXMLOXPGQD-UHFFFAOYSA-N,-2.598,274.46134,-38.35859,493.42084,5.89339,-1137.31882,-0.16259,-0.09898,-1137.35646,-0.16523,-0.10276,1861.701159031,-869.5701,-0.13713,-0.06647
11150,11299,Oc1cccc(c12)C=C3C(N2)=CC(O)=C(N3)O,SSFABGOPXXPIFF-UHFFFAOYSA-N,-3.123,232.00319,-14.61415,431.59128,5.38597,-968.70055,-0.14432,-0.07308,-968.71739,-0.1392,-0.06803,1253.029782808,-1023.02855,-0.10655,-0.04049
11151,11300,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=CN3,SSIFDAQVWIMYLY-UHFFFAOYSA-N,-3.082,222.02014,-37.1911,415.27429,5.25206,-797.55218,-0.11293,-0.04618,-797.59331,-0.12155,-0.05233,1135.840661922,-3065.80124,-0.19561,-0.1408
11152,11301,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,STJWIOXGSCDAPI-UHFFFAOYSA-N,-4.848,259.79445,-47.09408,469.49256,5.69702,-903.88479,-0.10594,-0.03404,-903.93699,-0.11821,-0.03793,1540.926831016,-872.72528,-0.11003,-0.03998
11153,11302,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)C=CN3,STKIECHZMJDWJF-UHFFFAOYSA-N,-3.003,233.99045,-34.77405,434.48962,5.40976,-737.98594,-0.10731,-0.04076,-738.02578,-0.11816,-0.0484,1132.698400783,-793.2977,-0.10651,-0.04046
11154,11303,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,STNLZIZYLSPUKW-UHFFFAOYSA-N,-4.677,275.02989,-44.42588,494.60345,5.9031,-1137.30083,-0.1667,-0.11674,-1137.34685,-0.1608,-0.11869,1816.486134311,-959.18415,-0.10045,-0.04036
11155,11304,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,STSHIUZDESGHNB-UHFFFAOYSA-N,-1.453,223.8592,-23.9115,417.48346,5.27019,-682.694,-0.11648,-0.0484,-682.72134,-0.12454,-0.05608,1027.801096219,-948.92805,-0.15708,-0.08642
11156,11305,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,SURJHBHQXQCXKA-UHFFFAOYSA-N,-2.829,241.77659,-36.78102,442.06229,5.4719,-793.28378,-0.10793,-0.04095,-793.32589,-0.119,-0.04678,1269.859659137,-1023.02627,-0.11176,-0.05231
11157,11306,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C=CN3,SWEZGSVNZXQSIM-UHFFFAOYSA-N,-4.086,215.96109,-28.94667,405.29182,5.17014,-722.40432,-0.11972,-0.04851,-722.43823,-0.12901,-0.05694,1032.372344144,-793.29934,-0.10315,-0.04729
11158,11307,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,SWGFOQFWMPJOPZ-UHFFFAOYSA-N,-3.055,315.65976,-55.66848,584.16202,6.63808,-1514.08909,-0.18467,-0.13509,-1514.14418,-0.18448,-0.13459,2791.480401642,-872.72343,-0.10989,-0.045
11159,11308,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,SWVDWCIBWGBBGX-UHFFFAOYSA-N,-1.067,224.63374,-14.79381,419.17817,5.2841,-869.55715,-0.14027,-0.06379,-869.57394,-0.13919,-0.06406,1140.785211548,-3065.79832,-0.20126,-0.14476
11160,11309,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,SXHHUZARQFVXHT-UHFFFAOYSA-N,-2.639,232.57951,-47.18142,431.36517,5.38411,-947.86177,-0.10858,-0.03675,-947.91758,-0.12161,-0.04718,1402.056202449,-4312.60412,-0.22257,-0.16424
11161,11310,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC=CN3,SXINEMAQASQLNK-UHFFFAOYSA-N,-3.341,362.62093,-48.05759,618.95598,6.92363,-3065.7504,-0.19614,-0.14001,-3065.80598,-0.17555,-0.1249,4000.819619326,-738.0048,-0.10913,-0.04057
11162,11311,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,SXLNMZSPLFUPJY-UHFFFAOYSA-N,-3.432,298.31307,-55.22499,529.12019,6.18637,-1325.67637,-0.16832,-0.11463,-1325.73352,-0.16354,-0.11881,2237.062676055,-793.30098,-0.10892,-0.04147
11163,11312,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,SXYJTMBREGGFCV-UHFFFAOYSA-N,-3.117,226.98046,-40.985,423.36647,5.31847,-872.70252,-0.11784,-0.05744,-872.74815,-0.12432,-0.06215,1261.322871991,-1137.3042,-0.15974,-0.1154
11164,11313,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,SZIUVCNNCOVOPR-UHFFFAOYSA-N,-3.112,243.80296,-13.5969,448.30437,5.52313,-1166.99317,-0.15283,-0.08463,-1167.00858,-0.14405,-0.07596,1525.482889498,-682.70273,-0.10919,-0.04654
11165,11314,c1cc(N)cc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,TTZXTEDVQLPYLJ-UHFFFAOYSA-N,-3.042,251.83394,-41.74671,458.36755,5.60572,-848.58101,-0.1039,-0.04627,-848.62931,-0.11657,-0.04051,1395.691910346,-1514.1058,-0.18465,-0.13049
11166,11315,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)C=CN3,TUCNRTXUKQIDIQ-UHFFFAOYSA-N,-2.778,240.65513,-32.88838,439.80566,5.45338,-793.28825,-0.11052,-0.04079,-793.32507,-0.12037,-0.04834,1286.231559632,-1325.72837,-0.17515,-0.13431
11167,11316,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,TUFIZUZNPKBMHM-UHFFFAOYSA-N,-1.087,321.8357,-57.37646,558.86311,6.43046,-1514.10424,-0.19179,-0.13456,-1514.16045,-0.18662,-0.12835,2693.940818652,-947.88001,-0.1105,-0.04512
11168,11317,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,TUOALNYIEQSKBQ-UHFFFAOYSA-N,-0.778,242.94373,-15.77229,446.25876,5.50634,-1166.98849,-0.15178,-0.08288,-1167.00702,-0.1431,-0.07421,1529.771927267,-1514.11612,-0.18176,-0.13896
11169,11318,c1ccc(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,TUPUKPKINIUVIZ-UHFFFAOYSA-N,-2.986,221.20728,-34.13083,413.31852,5.23601,-797.55845,-0.1182,-0.04823,-797.59877,-0.12796,-0.05733,1151.342393195,-3065.81122,-0.20032,-0.13524
11170,11319,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C=CN3,TWRGXMFTXBRKBW-UHFFFAOYSA-N,-3.461,362.88905,-45.65715,638.58965,7.08476,-3065.76718,-0.20355,-0.1361,-3065.81717,-0.18817,-0.12145,4076.468208242,-3065.78713,-0.20642,-0.13856
11171,11320,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,TXZFAQDHFFNJNR-UHFFFAOYSA-N,-2.343,297.52203,-47.63428,527.81106,6.17562,-1325.70345,-0.1741,-0.13077,-1325.74903,-0.17242,-0.13091,2237.372740419,-1137.33441,-0.16687,-0.11298
11172,11321,c1c(N)ccc(c12)C=C3C(N2)=CC(N)=CN3,TZAQRPZBIAKOCR-UHFFFAOYSA-N,-2.731,224.52181,-28.49418,419.59282,5.2875,-682.69363,-0.11589,-0.04802,-682.72732,-0.12423,-0.05566,1018.436708791,-797.56698,-0.11954,-0.05534
11173,11322,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,TZJRENLHAVGAMR-UHFFFAOYSA-N,-1.932,284.34063,-31.15208,506.26106,5.99877,-1818.94559,-0.16448,-0.1034,-1818.98128,-0.14973,-0.09901,2182.67194211,-1137.30783,-0.17045,-0.1068
11174,11323,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,TZLXTTNRYYVEEG-UHFFFAOYSA-N,-1.628,368.83597,-51.42437,638.69767,7.08565,-3065.77429,-0.20241,-0.13296,-3065.83308,-0.18119,-0.11695,3945.929579768,-3689.19191,-0.21258,-0.15711
11175,11324,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,TZUFGSBVHSIDGA-UHFFFAOYSA-N,-2.523,333.38024,-44.50619,591.74828,6.70034,-2442.35823,-0.1886,-0.12486,-2442.40873,-0.17643,-0.11247,3012.395476727,-1023.03219,-0.11596,-0.05409
11176,11325,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,TZVJMDVVRSDDCC-UHFFFAOYSA-N,-1.953,226.6149,-41.58905,422.41931,5.3107,-872.70427,-0.11461,-0.05473,-872.75189,-0.12112,-0.05929,1259.556486745,-848.59471,-0.10696,-0.04119
11177,11326,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,UAIVZMNYQZGNIR-UHFFFAOYSA-N,-1.084,229.51245,-16.89465,424.97337,5.33166,-968.69759,-0.14394,-0.0763,-968.71744,-0.1394,-0.07144,1272.693408517,-1325.70634,-0.16725,-0.12123
11178,11327,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,UAROIQNOCIUDNE-UHFFFAOYSA-N,-0.997,227.09813,-39.94497,423.36955,5.3185,-872.71259,-0.11318,-0.04242,-872.75871,-0.12226,-0.0519,1257.69641956,-903.89529,-0.09709,-0.03457
11179,11328,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,UBBCJBKEXSSKMA-UHFFFAOYSA-N,-1.707,249.19893,-40.11143,454.65816,5.57527,-848.57539,-0.10025,-0.03945,-848.62069,-0.11364,-0.05087,1408.126912949,-793.30538,-0.10366,-0.03739
11180,11329,Oc1cc(O)cc(c12)C=C3C(N2)=CC(O)=CN3,UBRHTIDIFWIIHJ-UHFFFAOYSA-N,-3.049,235.70529,-14.97135,434.31221,5.4083,-1067.848,-0.14717,-0.07841,-1067.86514,-0.14133,-0.07167,1407.099922836,-3689.20617,-0.21654,-0.15698
11181,11330,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,UBTOYMUOXKOURJ-UHFFFAOYSA-N,-1.964,230.63865,-13.23214,427.38228,5.35143,-968.69865,-0.14498,-0.07576,-968.71344,-0.14118,-0.07181,1271.656948282,-948.92225,-0.14667,-0.10242
11182,11331,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,UCFVGCGYVDVDRI-UHFFFAOYSA-N,-0.945,230.38056,-44.03667,426.78749,5.34655,-947.85897,-0.10583,-0.04636,-947.90945,-0.11794,-0.05489,1414.146921446,-1137.31468,-0.18488,-0.12511
11183,11332,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,UCPQFRHODRTLJR-UHFFFAOYSA-N,-2.616,226.11321,-42.35009,420.13647,5.29196,-872.7069,-0.11058,-0.04487,-872.75444,-0.12103,-0.05466,1285.194147208,-2442.37999,-0.18943,-0.12196
11184,11333,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,UCTLZBJZOGGYGI-UHFFFAOYSA-N,-3.401,210.627,-14.43791,395.72919,5.09166,-671.25153,-0.12931,-0.05846,-671.26814,-0.13266,-0.06172,921.205950248,-738.00186,-0.11185,-0.04796
11185,11334,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,UDBFYINBXLJJIL-UHFFFAOYSA-N,-1.871,294.62787,-48.48882,525.82503,6.15933,-1325.69252,-0.17708,-0.12821,-1325.74084,-0.17633,-0.12719,2314.029583012,-793.30562,-0.10535,-0.03749
11186,11335,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,UDJYORIOEHMYGW-UHFFFAOYSA-N,-3.56,340.49474,-54.88422,582.00675,6.6204,-1702.4746,-0.19658,-0.1527,-1702.52655,-0.1876,-0.14481,3223.420120765,-3065.79767,-0.20341,-0.13948
11187,11336,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C=C(N3)N,UDRBSTZOFYBTDX-UHFFFAOYSA-N,-3.076,331.26432,-45.41014,579.30577,6.59823,-2442.35939,-0.18378,-0.1211,-2442.41069,-0.16331,-0.10828,2914.716322448,-793.30163,-0.10617,-0.04359
11188,11337,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,UETRTHFNFAGMSY-UHFFFAOYSA-N,-0.778,228.09479,-39.87152,425.93988,5.33959,-872.70728,-0.11484,-0.05171,-872.75303,-0.12097,-0.05643,1241.129733489,-948.91435,-0.14974,-0.094
11189,11338,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,UFRDFJYHQRJOBL-UHFFFAOYSA-N,-3.238,225.97937,-32.13941,422.44585,5.31092,-682.6871,-0.1078,-0.04548,-682.72299,-0.11813,-0.05529,1004.686280807,-869.55754,-0.13828,-0.06743
11190,11339,c1cccc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,UFVBYFRYYNEPNL-UHFFFAOYSA-N,-1.802,225.40495,-16.75446,420.60014,5.29577,-869.55478,-0.13804,-0.06589,-869.57428,-0.13548,-0.06157,1130.730516191,-1137.33712,-0.16254,-0.09909
11191,11340,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,UGDSZSZAPYLIEK-UHFFFAOYSA-N,-1.126,231.65046,-27.96398,425.60827,5.33687,-737.9916,-0.11401,-0.04344,-738.02298,-0.12298,-0.05058,1165.815069161,-968.71487,-0.14418,-0.07305
11192,11341,c1ccc(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,UGWQQCLHHQUAKO-UHFFFAOYSA-N,-3.022,229.62613,-35.58267,424.30208,5.32615,-947.8637,-0.10971,-0.05372,-947.90528,-0.11975,-0.05183,1431.728584017,-797.56568,-0.11286,-0.046
11193,11342,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,UHFJXDXGPYBPPS-UHFFFAOYSA-N,-3.07,401.10286,-44.22363,689.01815,7.49862,-3689.18289,-0.20846,-0.15227,-3689.232,-0.18686,-0.1315,5058.571305152,-903.90405,-0.10589,-0.03436
11194,11343,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,UHXLTVKETWRTBL-UHFFFAOYSA-N,-0.941,240.85893,-31.79102,443.39556,5.48285,-793.28376,-0.10203,-0.03652,-793.32018,-0.11385,-0.04757,1282.113218324,-738.00086,-0.10745,-0.04073
11195,11344,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,UHYGXIWLSBOGTO-UHFFFAOYSA-N,-3.178,243.46762,-13.04337,447.88328,5.51967,-1166.99733,-0.1531,-0.07707,-1167.01225,-0.14531,-0.0711,1532.932097975,-1137.32056,-0.16646,-0.11642
11196,11345,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,UIYULIJZZNSGKW-UHFFFAOYSA-N,-2.703,234.60074,-29.76441,436.2054,5.42384,-737.99029,-0.11195,-0.04523,-738.02532,-0.12289,-0.0552,1140.500999796,-682.70724,-0.11662,-0.04874
11197,11346,c1cccc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,UJTUIJPYONZBMT-UHFFFAOYSA-N,-4.26,251.59238,-42.89694,457.54871,5.599,-848.57918,-0.1043,-0.04724,-848.62927,-0.11782,-0.04722,1402.810162183,-793.30071,-0.10805,-0.04083
11198,11347,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,UKOGTMZPHMCAMR-UHFFFAOYSA-N,-2.311,289.955,-36.8156,519.36173,6.10628,-1818.93809,-0.16042,-0.10398,-1818.97957,-0.15375,-0.10063,2186.853213668,-722.41706,-0.11994,-0.04876
11199,11348,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CC=C(F)N3,UKTLPLOIDZQNHM-UHFFFAOYSA-N,-4.27,224.73601,-27.94084,419.34928,5.2855,-682.69402,-0.11077,-0.04454,-682.72629,-0.11999,-0.05263,1012.023416156,-1514.11618,-0.18383,-0.13451
11200,11349,c1c(O)ccc(c12)C=C3C(N2)=C(O)C(O)=CN3,ULGXGLCCVXIDIJ-UHFFFAOYSA-N,-3.148,218.48616,-15.8617,409.8761,5.20776,-770.40592,-0.13622,-0.064,-770.42411,-0.13633,-0.06412,1017.038834408,-869.57085,-0.13988,-0.06348
11201,11350,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,ULQIOJIWMPIEHF-UHFFFAOYSA-N,-3.471,226.11144,-36.86411,420.12527,5.29187,-872.71088,-0.11303,-0.04216,-872.7529,-0.12244,-0.05146,1276.13826057,-947.87826,-0.10863,-0.03718
11202,11351,c1cc(N)cc(c12)C=C3C(N2)=C(N)C(N)=CN3,UMDSKYLQPWPHQP-UHFFFAOYSA-N,-3.049,225.35626,-16.43182,420.88058,5.29807,-869.55007,-0.14001,-0.07225,-869.56889,-0.13673,-0.06788,1131.325584725,-3065.78237,-0.19512,-0.13927
11203,11352,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,UMMVAWWCKGROKK-UHFFFAOYSA-N,-2.392,359.51007,-45.2752,619.0439,6.92435,-3065.77504,-0.20506,-0.13764,-3065.82678,-0.18306,-0.11864,4039.566158236,-1325.70118,-0.16781,-0.11429
11204,11353,c1cc(N)cc(c12)C(N)=C3C(N2)=CC=CN3,UMNJVJWSYYJDGI-UHFFFAOYSA-N,-3.057,221.38899,-35.22997,413.12518,5.23442,-797.55665,-0.11267,-0.04508,-797.59582,-0.12317,-0.05181,1152.399633925,-872.71709,-0.1176,-0.05731
11205,11354,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)C(N)=CN3,UNCLOGNDPVDQGS-UHFFFAOYSA-N,-3.15,322.52938,-37.29881,567.35289,6.50014,-2442.35573,-0.17873,-0.12416,-2442.39811,-0.166,-0.11417,3121.218973946,-1167.00968,-0.15238,-0.08439
11206,11355,Oc1ccc(O)c(c12)C=C3C(N2)=CC=CN3,UNMUXARTGMFKOW-UHFFFAOYSA-N,-2.994,221.21417,-34.97785,413.43427,5.23696,-797.55527,-0.11637,-0.05232,-797.59499,-0.12353,-0.06005,1142.384008161,-848.59978,-0.10394,-0.04666
11207,11356,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,UNRGVPURPWTTDH-UHFFFAOYSA-N,-1.978,423.24762,-41.03444,741.95701,7.93307,-4312.58488,-0.22796,-0.1665,-4312.63063,-0.20391,-0.14544,6406.662335641,-793.30468,-0.11049,-0.04076
11208,11357,c1ccc(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,UNRXASBVXYUACZ-UHFFFAOYSA-N,-4.202,216.12256,-30.60798,405.42426,5.17122,-722.40278,-0.11551,-0.04708,-722.43676,-0.12531,-0.05426,1035.624464377,-1514.13021,-0.19119,-0.13398
11209,11358,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,UPBOPSKLIQUOGH-UHFFFAOYSA-N,-2.6,417.30006,-41.37261,681.56695,7.43747,-4312.59,-0.23181,-0.16888,-4312.63482,-0.21055,-0.14862,6534.592349845,-1167.00529,-0.15122,-0.08262
11210,11359,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,UPCLMWNCJQIOPY-UHFFFAOYSA-N,-1.127,234.18168,-34.31024,434.193,5.40732,-737.98556,-0.10462,-0.04073,-738.02498,-0.11575,-0.04795,1133.389362996,-797.57129,-0.11849,-0.04871
11211,11360,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,UPEMKRIDLGVZSH-UHFFFAOYSA-N,-1.717,409.51251,-54.13114,688.94939,7.49805,-3689.1821,-0.21523,-0.151,-3689.24318,-0.19554,-0.1304,5069.698004991,-3065.79951,-0.20251,-0.1353
11212,11361,c1c(O)ccc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,UPGZJFTZUBBNDG-UHFFFAOYSA-N,-2.889,296.5359,-46.5758,526.15175,6.16201,-1325.68915,-0.19282,-0.13508,-1325.73719,-0.18309,-0.12941,2235.512476876,-1325.72594,-0.17366,-0.13035
11213,11362,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,UPKCTIXBFWKUSO-UHFFFAOYSA-N,-4.936,328.1087,-32.4331,569.96711,6.52159,-2442.35523,-0.17873,-0.12672,-2442.39114,-0.16505,-0.11737,3021.675200111,-682.70758,-0.11602,-0.04837
11214,11363,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,UQIKWCNWAWXECC-UHFFFAOYSA-N,-3.368,350.46208,-37.35526,611.00995,6.85842,-3065.77523,-0.20799,-0.14089,-3065.817,-0.19173,-0.12423,4168.869825099,-1818.96671,-0.16399,-0.10309
11215,11364,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C=CN3,URQGBFMRPPTEOU-UHFFFAOYSA-N,-3.164,281.06159,-41.69683,507.34356,6.00765,-1137.31801,-0.16501,-0.11276,-1137.35821,-0.16374,-0.11417,1787.934751953,-3065.80585,-0.2016,-0.13245
11216,11365,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,UTPHRZQNZFWFOO-UHFFFAOYSA-N,-1.861,233.56474,-28.62661,433.51267,5.40174,-737.9919,-0.11269,-0.04415,-738.02421,-0.12216,-0.05339,1152.506737827,-2442.38405,-0.18792,-0.12435
11217,11366,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,UUELVMZGUQQXKE-UHFFFAOYSA-N,-4.928,295.15201,-39.35289,526.15163,6.16201,-1818.93204,-0.16543,-0.10525,-1818.9775,-0.15633,-0.09673,2120.78235334,-872.71842,-0.11447,-0.05484
11218,11367,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CC=CN3,UUOKNWLAULGBGY-UHFFFAOYSA-N,-2.987,314.02384,-62.20042,562.73726,6.46226,-1514.06004,-0.18767,-0.13949,-1514.12682,-0.18202,-0.13583,2754.04242264,-968.71241,-0.1436,-0.07605
11219,11368,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,UUWLZJAHUAKKIM-UHFFFAOYSA-N,-1.005,230.53853,-24.8828,426.9209,5.34764,-737.98614,-0.10863,-0.04377,-738.01452,-0.11917,-0.05277,1167.76714492,-872.7276,-0.11314,-0.04272
11220,11369,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,UUYTUHBTKLJTMP-UHFFFAOYSA-N,-1.837,221.486,-35.84542,414.25478,5.24369,-797.55359,-0.11396,-0.04407,-797.59285,-0.12382,-0.051,1153.194215982,-848.59323,-0.10056,-0.03973
11221,11370,c1ccc(N)c(c12)C=C3C(N2)=CC=C(N3)N,UWEXRBCYILGLPT-UHFFFAOYSA-N,-2.889,237.60345,-13.70782,439.25423,5.44886,-1067.85174,-0.15002,-0.08297,-1067.86713,-0.14322,-0.0764,1391.082922114,-1067.86485,-0.14671,-0.07816
11222,11371,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=CN3,UWNWGVOXZOWVHM-UHFFFAOYSA-N,-1.534,250.39292,-42.15896,457.51822,5.59875,-848.58204,-0.10449,-0.04102,-848.62932,-0.11584,-0.05158,1399.741237567,-968.71355,-0.14462,-0.07559
11223,11372,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(=CN3)S(=O)(=O)O,UWOFIQZAMDKJSI-UHFFFAOYSA-N,-1.097,242.4183,-34.79135,446.57959,5.50898,-793.2884,-0.1096,-0.04036,-793.32759,-0.11991,-0.04961,1271.716485891,-947.87544,-0.10574,-0.0465
11224,11373,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,UXFNZJDQYZUUKT-UHFFFAOYSA-N,-1.321,237.37352,-13.63344,437.87346,5.43753,-1067.84256,-0.14847,-0.0777,-1067.85818,-0.1424,-0.0724,1397.365774553,-872.72146,-0.11051,-0.04486
11225,11374,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC(O)=CN3,UXHZVOQJGKVXLJ-UHFFFAOYSA-N,-2.742,231.08128,-16.33588,428.91954,5.36404,-968.70389,-0.14661,-0.07832,-968.72267,-0.14121,-0.07192,1258.963372788,-671.26127,-0.1293,-0.05853
11226,11375,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,UXNIZAYIVVUQOM-UHFFFAOYSA-N,-4.377,281.07916,-42.03926,506.36441,5.99962,-1137.31922,-0.16819,-0.11236,-1137.36005,-0.16673,-0.1122,1793.465505065,-1325.71636,-0.17632,-0.1277
11227,11376,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC=C(N3)O,UZPUUDKMPJKTEZ-UHFFFAOYSA-N,-2.567,240.96951,-36.60504,443.0037,5.47963,-793.28669,-0.10214,-0.03562,-793.32818,-0.11448,-0.04701,1272.053270001,-1702.50255,-0.19568,-0.15197
11228,11377,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,UZRWVUDHCXZXHD-UHFFFAOYSA-N,-3.559,294.7044,-56.72109,524.30841,6.14688,-1325.66454,-0.15846,-0.11224,-1325.72417,-0.15976,-0.11514,2338.617939151,-2442.38567,-0.18336,-0.12075
11229,11378,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC(F)=CN3,UZXVAZPUUGCQNB-UHFFFAOYSA-N,-4.579,225.44332,-44.1305,419.1059,5.2835,-872.70501,-0.10638,-0.04825,-872.7538,-0.11728,-0.05586,1272.393279387,-872.72189,-0.11468,-0.05193
11230,11379,Fc1cccc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,VAQDZTMXHRNLBJ-UHFFFAOYSA-N,-4.645,255.05998,-30.59865,465.38154,5.66328,-948.92123,-0.15696,-0.10102,-948.95081,-0.15916,-0.10403,1453.11589614,-682.70047,-0.10835,-0.04638
11231,11380,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,VBRGDTYVUIWCSQ-UHFFFAOYSA-N,-2.554,248.4152,-36.57494,453.84722,5.56862,-848.57738,-0.10373,-0.036,-848.61792,-0.11428,-0.04615,1415.078976247,-869.56689,-0.13797,-0.06582
11232,11381,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C=CN3,VBWXKRSORGLLCD-UHFFFAOYSA-N,-2.833,227.13584,-41.5041,422.97733,5.31528,-872.71053,-0.11332,-0.04047,-872.75811,-0.12432,-0.05175,1265.63694081,-738.0059,-0.11413,-0.04346
11233,11382,c1cccc(c12)C(F)=C3C(N2)=CC=CN3,VCRWNDUOYRWNJG-UHFFFAOYSA-N,-3.628,348.0817,-33.55581,614.87761,6.89016,-3065.77516,-0.20448,-0.14036,-3065.8126,-0.18858,-0.12716,4240.355485147,-947.88023,-0.1094,-0.05398
11234,11383,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,VCTYVYMGLRKEEP-UHFFFAOYSA-N,-1.764,251.33793,-42.16813,459.96157,5.6188,-848.58042,-0.10299,-0.04693,-848.62963,-0.11563,-0.04576,1389.989230744,-3689.22336,-0.20698,-0.15068
11235,11384,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,VDDHGVJNBCITJJ-UHFFFAOYSA-N,-1.982,216.5105,-31.21821,406.96302,5.18385,-722.40513,-0.11851,-0.04748,-722.44021,-0.12666,-0.05652,1019.95032484,-793.29972,-0.10202,-0.03672
11236,11385,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,VDZDEHZYWJAODJ-UHFFFAOYSA-N,-1.4,318.97765,-60.30322,553.1837,6.38385,-1514.08583,-0.19283,-0.14836,-1514.14704,-0.18269,-0.13904,2672.400147514,-1167.01426,-0.15253,-0.0766
11237,11386,c1c(O)c(O)cc(c12)C=C3C(N2)=CC(O)=C(N3)O,VEAUBSRTPHYHLA-UHFFFAOYSA-N,-2.647,219.65498,-34.60552,409.64058,5.20583,-797.559,-0.10953,-0.04603,-797.5976,-0.12009,-0.05434,1159.014426559,-738.00567,-0.11215,-0.04555
11238,11387,c1cc(N)cc(c12)C=C3C(N2)=CC(N)=CN3,VEDRGKHBBZXIPK-UHFFFAOYSA-N,-2.908,386.57681,-42.44413,667.49965,7.32202,-3689.18549,-0.2164,-0.15582,-3689.23319,-0.19272,-0.13669,5191.529232775,-848.59802,-0.10445,-0.04735
11239,11388,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C=CN3,VFSJCFRLLUKJDA-UHFFFAOYSA-N,-3.894,249.84867,-13.2708,457.24596,5.59651,-1266.13299,-0.15759,-0.08346,-1266.14814,-0.1474,-0.07337,1670.615921894,-1818.95904,-0.15998,-0.10375
11240,11389,Nc1cccc(c12)C(N)=C3C(N2)=C(N)C=CN3,VGCHFHUBORXNTP-UHFFFAOYSA-N,-2.999,230.73376,-16.52818,427.95869,5.35616,-968.69665,-0.14501,-0.07354,-968.71597,-0.14033,-0.06745,1261.585593704,-682.70732,-0.11103,-0.04491
11241,11390,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CC=CN3,VGHJNVQRBIDWSK-UHFFFAOYSA-N,-2.577,274.66773,-38.07398,494.25418,5.90023,-1137.32098,-0.16943,-0.11528,-1137.35789,-0.17031,-0.11667,1845.591162901,-770.41841,-0.13605,-0.06384
11242,11391,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,VGIUABZTYBZGDO-UHFFFAOYSA-N,-0.974,298.08126,-45.92582,529.60838,6.19038,-1325.70266,-0.17108,-0.13302,-1325.74666,-0.16819,-0.13235,2230.989387963,-872.7274,-0.1129,-0.04212
11243,11392,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,VHZPRSKJZGSTPR-UHFFFAOYSA-N,-3.152,311.63231,-49.53921,540.57044,6.28034,-1514.07944,-0.19725,-0.15247,-1514.12824,-0.18721,-0.14212,2740.950165496,-869.56404,-0.13985,-0.0721
11244,11393,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,VIGVHVRMSQGEAI-UHFFFAOYSA-N,-4.902,228.6253,-13.78032,422.87233,5.31442,-968.69962,-0.14195,-0.06989,-968.71554,-0.13887,-0.06722,1289.987046784,-3065.80669,-0.20397,-0.13668
11245,11394,Nc1ccc(N)c(c12)C=C3C(N2)=CC=C(N3)N,VIHJSBBHPPOLOZ-UHFFFAOYSA-N,-3.137,240.86924,-49.42255,442.08163,5.47206,-1098.16615,-0.10561,-0.04636,-1098.22031,-0.11668,-0.05154,1688.164873902,-797.57152,-0.11277,-0.04492
11246,11395,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,VLCRWNKDLAVYSA-UHFFFAOYSA-N,-3.39,259.9844,-42.413,470.14126,5.70234,-903.88126,-0.10182,-0.04333,-903.92937,-0.11405,-0.03669,1543.379301332,-2442.38236,-0.17805,-0.12359
11247,11396,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,VLLMWTDCNXSLTC-UHFFFAOYSA-N,-1.492,215.44307,-25.83291,404.12881,5.16059,-722.4021,-0.11837,-0.05098,-722.43164,-0.12487,-0.05828,1032.278879492,-797.5698,-0.11628,-0.05228
11248,11397,c1c(N)c(N)cc(c12)C=C3C(N2)=CC=CN3,VLPJPIJNLRGVGH-UHFFFAOYSA-N,-3.182,337.37529,-61.70217,577.90417,6.58673,-1702.469,-0.21007,-0.15577,-1702.52979,-0.1967,-0.13959,3201.140672704,-4312.62976,-0.22629,-0.16485
11249,11398,c1ccc(F)c(c12)C=C3C(N2)=CC=C(F)N3,VMMMSHUEZYQCAM-UHFFFAOYSA-N,-3.917,226.34545,-29.46771,424.10832,5.32456,-682.69286,-0.1124,-0.04691,-682.72727,-0.12185,-0.0561,1005.557230319,-722.41633,-0.11574,-0.04709
11250,11399,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CC=C(N3)O,VMRKMSYGXSJLQU-UHFFFAOYSA-N,-2.675,233.32535,-33.54522,432.39208,5.39254,-737.99018,-0.10673,-0.04278,-738.02871,-0.1175,-0.05314,1139.059700724,-4312.63583,-0.23015,-0.16736
11251,11400,Fc1c(F)ccc(c12)C=C3C(N2)=CC(F)=CN3,VMVULPCJDQQCDN-UHFFFAOYSA-N,-3.915,228.10125,-26.74199,423.54176,5.31991,-760.4977,-0.13701,-0.07967,-760.52706,-0.14046,-0.08843,1112.349623299,-738.00043,-0.10472,-0.04068
11252,11401,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,VNKUNJNEGDILSD-UHFFFAOYSA-N,-1.111,341.62446,-65.44688,584.90353,6.64417,-1702.47749,-0.18686,-0.14353,-1702.54195,-0.18368,-0.13893,3201.670665436,-3689.22188,-0.21375,-0.14983
11253,11402,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)C=CN3,VNVJATFRXFPVMP-UHFFFAOYSA-N,-3.107,210.84694,-23.70581,397.35869,5.10503,-647.24914,-0.11853,-0.04971,-647.2754,-0.12603,-0.05342,914.604825439,-1325.71337,-0.19202,-0.13439
11254,11403,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=CN3,VOHARGGECMZBNI-UHFFFAOYSA-N,-1.421,238.00907,-46.84818,439.82092,5.45351,-1023.01162,-0.11126,-0.05278,-1023.06407,-0.12048,-0.05333,1529.324845439,-2442.38303,-0.17777,-0.12586
11255,11404,c1cc(O)cc(c12)C(O)=C3C(N2)=CC=C(N3)O,VOHOZNZDRNAEQD-UHFFFAOYSA-N,-3.233,232.85468,-27.73898,431.6668,5.38659,-737.99148,-0.11407,-0.04583,-738.02393,-0.12425,-0.05492,1148.3235131,-3065.80825,-0.2068,-0.13988
11256,11405,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,VOPFRWFHLCXCOW-UHFFFAOYSA-N,-0.821,278.31567,-43.112,502.66236,5.96923,-1137.30107,-0.16805,-0.13042,-1137.34475,-0.16167,-0.12812,1776.522908303,-1137.33672,-0.1648,-0.11275
11257,11406,Oc1cccc(c12)C=C3C(N2)=C(O)C=CN3,VOSFTKTVGCRPGC-UHFFFAOYSA-N,-3.04,231.53679,-42.09198,428.5079,5.36067,-947.85369,-0.11268,-0.0519,-947.8992,-0.12175,-0.05606,1421.137967609,-738.00674,-0.11276,-0.04437
11258,11407,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,VPANCZUFHCEPFZ-UHFFFAOYSA-N,-0.817,364.0747,-39.15985,618.64865,6.92111,-3065.76465,-0.20407,-0.13539,-3065.80881,-0.18631,-0.1208,4010.41882257,-1818.95238,-0.16516,-0.10516
11259,11408,c1c(N)ccc(c12)C=C3C(N2)=C(N)C(N)=CN3,VPJVEQRDFPQNNI-UHFFFAOYSA-N,-3.026,418.80767,-52.74896,714.58537,7.70844,-4312.57134,-0.23139,-0.16624,-4312.63226,-0.20736,-0.14405,6495.831404326,-1514.08779,-0.18689,-0.13885
11260,11409,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,VPOCNDUXPMFVMK-UHFFFAOYSA-N,-0.765,254.24153,-12.01313,462.52402,5.63983,-1365.27722,-0.15973,-0.08704,-1365.29087,-0.1487,-0.07753,1838.496977208,-738.00007,-0.10883,-0.04401
11261,11410,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,VPPPBIQQCVEJDU-UHFFFAOYSA-N,-1.649,230.30248,-15.01948,428.20687,5.35819,-968.70204,-0.14541,-0.07304,-968.71926,-0.14164,-0.06746,1273.333656957,-797.56717,-0.11413,-0.04419
11262,11411,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,VPTSNNKYYAKGSY-UHFFFAOYSA-N,-1.374,224.52738,-16.65418,418.77882,5.28082,-869.54905,-0.13874,-0.06785,-869.56869,-0.13602,-0.06409,1139.770462997,-1067.8682,-0.14948,-0.0826
11263,11412,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,VQAPLHUPZTYJFZ-UHFFFAOYSA-N,-0.907,273.58676,-28.2631,495.04438,5.90672,-1818.94248,-0.17597,-0.10514,-1818.9753,-0.16718,-0.09537,2317.102544654,-848.60063,-0.10465,-0.04132
11264,11413,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,VQWBKCWKSDNOOZ-UHFFFAOYSA-N,-1.817,243.40348,-12.14075,447.34946,5.51529,-1166.99597,-0.15335,-0.0827,-1167.00953,-0.14569,-0.07603,1538.094748372,-793.30532,-0.1097,-0.04071
11265,11414,Nc1cccc(c12)C(N)=C3C(N2)=CC=C(N3)N,VRKZTKSMEHTJAV-UHFFFAOYSA-N,-2.969,242.25716,-35.482,446.49839,5.50831,-793.28438,-0.10592,-0.03899,-793.32427,-0.11651,-0.0475,1269.640714165,-1067.8581,-0.14797,-0.07742
11266,11415,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,VRVWWQHLNVPJEB-UHFFFAOYSA-N,-1.687,406.03642,-50.57863,679.44182,7.42003,-3689.17343,-0.21341,-0.14844,-3689.2296,-0.19317,-0.12985,5067.196123587,-968.71939,-0.14634,-0.07813
11267,11416,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,VSXYWKGCCAGDOI-UHFFFAOYSA-N,-1.904,231.31562,-16.71688,429.44031,5.36832,-968.70344,-0.14338,-0.07692,-968.72282,-0.13809,-0.07134,1254.186038077,-1137.33822,-0.16795,-0.11206
11268,11417,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CC=CN3,VSZHQFSOMAYIFS-UHFFFAOYSA-N,-3.094,242.37267,-13.87167,445.28161,5.49832,-1166.997,-0.15093,-0.07631,-1167.01302,-0.14347,-0.07117,1540.628171699,-793.30385,-0.10231,-0.03592
11269,11418,Oc1cccc(c12)C=C3C(N2)=C(O)C(O)=CN3,VTBJYFBKQBUTIF-UHFFFAOYSA-N,-3.234,277.99219,-43.53096,498.24217,5.93296,-1137.30879,-0.16841,-0.11225,-1137.35456,-0.16946,-0.11378,1826.214453076,-1325.6876,-0.15791,-0.11237
11270,11419,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,VTDYUAOKLZRKIR-UHFFFAOYSA-N,-4.804,396.17757,-39.13084,662.65082,7.28223,-3689.18399,-0.21677,-0.15039,-3689.22795,-0.19241,-0.12985,5051.970137163,-872.7203,-0.10651,-0.04853
11271,11420,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CC=C(N3)N,VTVGKUFBTSAJPS-UHFFFAOYSA-N,-3.546,271.92524,-43.554,486.91954,5.84004,-1137.28988,-0.1561,-0.11014,-1137.33506,-0.1563,-0.11324,1865.272554196,-948.93657,-0.15686,-0.10084
11272,11421,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CC=C(N3)N,VUQDJYGYAVBXJG-UHFFFAOYSA-N,-3.158,321.31423,-63.71404,565.26728,6.48302,-1514.06897,-0.17768,-0.13798,-1514.13468,-0.17036,-0.13301,2662.945459831,-848.59571,-0.10364,-0.03618
11273,11422,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,VVAVIPXERKGHGI-UHFFFAOYSA-N,-4.796,242.36363,-40.24845,446.8155,5.51091,-793.28812,-0.10578,-0.03827,-793.33459,-0.11737,-0.04707,1261.323973806,-872.72682,-0.11342,-0.04065
11274,11423,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CC(F)=CN3,VWMBONQIDANBFC-UHFFFAOYSA-N,-4.178,225.77209,-14.87615,422.48803,5.31126,-869.55962,-0.14121,-0.07148,-869.57652,-0.13824,-0.06879,1127.417833451,-3065.80805,-0.20342,-0.13943
11275,11424,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,VWRRIJJVOYKUQU-UHFFFAOYSA-N,-1.826,359.27238,-38.04265,605.68025,6.81468,-3065.76414,-0.20093,-0.13298,-3065.80656,-0.18547,-0.11999,4094.885280249,-848.59893,-0.10304,-0.04707
11276,11425,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,VXQPZCHQFONKDY-UHFFFAOYSA-N,-3.124,224.49921,-16.16921,418.82889,5.28123,-869.56099,-0.13879,-0.06686,-869.57966,-0.13724,-0.06339,1138.9753354,-722.41841,-0.11847,-0.04749
11277,11426,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,VXXVFTVQPIALDS-UHFFFAOYSA-N,-2.22,242.89723,-37.45758,444.58992,5.49265,-793.28384,-0.10814,-0.04795,-793.32675,-0.1202,-0.04718,1273.384876382,-1514.11342,-0.19209,-0.14776
11278,11427,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC(O)=CN3,VXYGQQLBMZBRAU-UHFFFAOYSA-N,-2.763,374.41343,-47.24284,654.68895,7.21688,-3065.77504,-0.20092,-0.13959,-3065.82727,-0.17947,-0.11936,3891.074592749,-797.57221,-0.10957,-0.04614
11279,11428,c1cccc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,VYSUUZRLOMFWRM-UHFFFAOYSA-N,-2.551,319.72905,-53.22395,567.02482,6.49744,-1514.09495,-0.18909,-0.13567,-1514.1472,-0.18549,-0.13126,2747.036632456,-3689.22478,-0.21504,-0.15456
11280,11429,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=CN3,VYUUMZITURDHBH-UHFFFAOYSA-N,-3.69,234.00958,-32.06358,434.47892,5.40967,-737.99148,-0.10956,-0.04082,-738.02871,-0.12042,-0.04944,1140.788966145,-1266.15044,-0.15714,-0.08338
11281,11430,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CC=C(N3)O,VYXVPBZSTFZUDC-UHFFFAOYSA-N,-2.558,362.07248,-48.08077,636.71544,7.06938,-3065.76923,-0.20282,-0.13837,-3065.8254,-0.18595,-0.12056,4116.668917389,-968.71179,-0.14463,-0.07304
11282,11431,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,VZAACXMSINQVGS-UHFFFAOYSA-N,-0.995,211.29466,-25.84074,398.79406,5.11681,-647.24608,-0.123,-0.05839,-647.27476,-0.12796,-0.06131,901.765046376,-1137.3399,-0.16905,-0.11499
11283,11432,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,WBDDMRORTLBUIJ-UHFFFAOYSA-N,-3.326,236.25178,-13.88871,436.17309,5.42357,-1067.85635,-0.14699,-0.07063,-1067.87222,-0.14203,-0.06748,1404.1541981,-1325.72655,-0.17036,-0.13222
11284,11433,c1ccc(O)c(c12)C=C3C(N2)=CC=C(N3)O,WCABTPRKRGPSED-UHFFFAOYSA-N,-3.125,257.92715,-37.80302,472.99374,5.72575,-948.90724,-0.15566,-0.10352,-948.94602,-0.15415,-0.10303,1397.46456441,-1514.10673,-0.19634,-0.15174
11285,11434,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,WDWOHEMCYCIGQR-UHFFFAOYSA-N,-1.846,222.44422,-37.11454,416.76459,5.26429,-797.5592,-0.11518,-0.04667,-797.60072,-0.12243,-0.05399,1122.387223538,-968.715,-0.14164,-0.06982
11286,11435,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC=CN3,WDWWYRFVDBSCFY-UHFFFAOYSA-N,-3.187,320.98129,-67.00926,569.78828,6.52012,-1514.06221,-0.1692,-0.11942,-1514.1309,-0.1685,-0.12157,2729.260232519,-1098.18442,-0.10524,-0.04624
11287,11436,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,WDXOXJIYBJDQGR-UHFFFAOYSA-N,-0.726,220.06723,-32.79169,410.86642,5.21589,-797.55615,-0.11513,-0.05117,-797.5924,-0.12409,-0.05798,1160.363343159,-903.9005,-0.10171,-0.0437
11288,11437,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=C(F)N3,WEKPIZNNXWLJMS-UHFFFAOYSA-N,-5.156,326.34491,-38.60659,587.74215,6.66747,-2442.35249,-0.18627,-0.12706,-2442.39596,-0.1725,-0.11539,3083.184331384,-722.41564,-0.1183,-0.05099
11289,11438,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,WEUGNQJBTIPLLH-UHFFFAOYSA-N,-4.569,221.86011,-36.67038,415.1408,5.25096,-797.55672,-0.11612,-0.0464,-797.59843,-0.12632,-0.05701,1143.232876007,-1702.49782,-0.2091,-0.15483
11290,11439,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=CN3,WEZWZPIADSLYLR-UHFFFAOYSA-N,-1.852,227.68654,-45.02139,424.97044,5.33163,-872.71011,-0.11084,-0.03859,-872.76255,-0.12175,-0.04629,1259.923008224,-682.7069,-0.11261,-0.04735
11291,11440,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,WFHZRMTUZFUYSJ-UHFFFAOYSA-N,-1.709,241.03168,-49.74992,442.51837,5.47565,-1098.16405,-0.10569,-0.04465,-1098.22122,-0.11824,-0.05018,1699.564540108,-738.00581,-0.10697,-0.04312
11292,11441,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,WFQBSCYKMYOITK-UHFFFAOYSA-N,-1.857,323.99207,-62.20125,568.20043,6.50709,-1514.08789,-0.17715,-0.12386,-1514.14907,-0.17486,-0.12294,2686.161170818,-760.5107,-0.13685,-0.07982
11293,11442,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC=CN3,WFVGBPWIOVCSRD-UHFFFAOYSA-N,-4.174,237.36618,-13.92388,438.94734,5.44634,-1067.84594,-0.14916,-0.0771,-1067.86202,-0.14233,-0.07069,1393.266809674,-1702.5056,-0.18638,-0.14285
11294,11443,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,WGRZBORGQGCLDQ-UHFFFAOYSA-N,-2.756,260.17673,-43.75463,471.56611,5.71403,-903.87256,-0.10481,-0.04001,-903.92332,-0.11454,-0.04885,1536.560855617,-647.26066,-0.11863,-0.04961
11295,11444,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,WGZYFCADZDMUFY-UHFFFAOYSA-N,-3.327,294.12527,-43.01519,524.73797,6.1504,-1818.93459,-0.16534,-0.09742,-1818.98326,-0.15506,-0.09042,2099.12250619,-1023.02929,-0.11093,-0.05279
11296,11445,c1cccc(c12)C(O)=C3C(N2)=CC=C(N3)O,WHBHMHXKYMBENN-UHFFFAOYSA-N,-3.107,231.59256,-15.1992,430.81383,5.37959,-968.71127,-0.14444,-0.06658,-968.72849,-0.14054,-0.06289,1255.063026561,-738.00515,-0.11422,-0.04605
11297,11446,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,WHCGDIAWFUTQHM-UHFFFAOYSA-N,-1.914,216.52443,-31.25576,406.75283,5.18213,-722.4057,-0.12084,-0.05155,-722.44168,-0.12837,-0.0583,1021.754560256,-1137.32153,-0.1675,-0.13009
11298,11447,c1cc(N)cc(c12)C=C3C(N2)=CC=C(N3)N,WHICLDWSXFTYTP-UHFFFAOYSA-N,-2.745,230.70985,-41.77556,428.14144,5.35766,-947.8606,-0.11274,-0.05447,-947.90697,-0.12229,-0.06134,1407.564960417,-947.87127,-0.11233,-0.05178
11299,11448,c1c(N)ccc(c12)C(N)=C3C(N2)=CC=C(N3)N,WITHXOYEUOKYCY-UHFFFAOYSA-N,-3.027,301.3185,-47.30016,532.60355,6.21496,-1325.71747,-0.18094,-0.12471,-1325.76302,-0.18092,-0.12346,2245.602210581,-3065.79737,-0.20284,-0.13439
11300,11449,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,WIUJHKIQUUCGMP-UHFFFAOYSA-N,-3.527,229.95861,-13.07713,425.68485,5.3375,-968.71099,-0.14349,-0.07137,-968.72591,-0.14027,-0.07031,1279.752543284,-4312.61491,-0.22977,-0.16482
11301,11450,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,WIYKOJGUADZPTO-UHFFFAOYSA-N,-1.928,227.20012,-42.30946,423.47857,5.31939,-872.70598,-0.1103,-0.04413,-872.75286,-0.11919,-0.05056,1255.253759098,-1365.29535,-0.15908,-0.08636
11302,11451,c1cccc(c12)C=C3C(N2)=C(O)C=CN3,WJNFGRKWJXTPSA-UHFFFAOYSA-N,-3.489,317.60284,-62.81043,577.55081,6.58383,-1514.07293,-0.19045,-0.14371,-1514.1383,-0.182,-0.13643,2721.424023079,-968.71693,-0.1452,-0.07275
11303,11452,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,WJRWTOGXLIKGBH-UHFFFAOYSA-N,-3.049,450.90268,-45.20732,713.12297,7.69644,-4935.97756,-0.24173,-0.18015,-4936.02821,-0.22044,-0.15905,7921.95613647,-869.56256,-0.13858,-0.06783
11304,11453,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CC=CN3,WMFRLKBSAWPWRA-UHFFFAOYSA-N,-3.393,294.88757,-46.30235,520.5039,6.11566,-1325.70812,-0.18147,-0.13147,-1325.7531,-0.18023,-0.12848,2254.250706919,-1818.96213,-0.17554,-0.10494
11305,11454,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,WMLRHRPBPZLUOG-UHFFFAOYSA-N,-1.863,398.18054,-47.85208,710.2703,7.67303,-3689.16872,-0.21705,-0.1502,-3689.22245,-0.199,-0.13263,5163.027175211,-1167.0125,-0.15284,-0.0825
11306,11455,Oc1cccc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,WNIHZIVGZVZWIH-UHFFFAOYSA-N,-2.86,236.22767,-47.04713,435.51366,5.41816,-1023.01223,-0.10637,-0.04231,-1023.0682,-0.11907,-0.05037,1558.152244762,-793.30102,-0.10589,-0.03905
11307,11456,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,WNVLOEUEYUFJSF-UHFFFAOYSA-N,-1.107,229.59041,-13.04665,424.08715,5.32439,-968.70394,-0.14208,-0.0704,-968.71879,-0.13923,-0.06669,1283.758260368,-3689.21206,-0.21208,-0.14755
11308,11457,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,WOGCJVNLVVXCQF-UHFFFAOYSA-N,-0.813,225.46364,-16.25741,421.47606,5.30296,-869.56002,-0.14038,-0.0672,-869.57865,-0.13764,-0.06399,1126.61372594,-968.71669,-0.14309,-0.07681
11309,11458,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,WOHIZZNYKVHWSF-UHFFFAOYSA-N,-5.228,235.93956,-14.07424,434.79525,5.41226,-1067.84615,-0.14897,-0.08008,-1067.86212,-0.14333,-0.07445,1408.393914019,-1167.01347,-0.15031,-0.07573
11310,11459,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)C(F)=CN3,WOZDAECAMKKWJI-UHFFFAOYSA-N,-4.532,354.62231,-43.04393,619.47832,6.92792,-3065.77371,-0.20279,-0.13975,-3065.82238,-0.1842,-0.12408,4095.048692725,-1137.32881,-0.16818,-0.1118
11311,11460,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC=CN3,WPNPMVWIPLMSMC-UHFFFAOYSA-N,-4.028,240.48089,-34.94356,441.09802,5.46399,-793.28333,-0.11383,-0.04915,-793.3225,-0.12198,-0.055,1276.973605227,-3689.22365,-0.21516,-0.14917
11312,11461,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=CN3,WPNRNAXGHFUQNE-UHFFFAOYSA-N,-1.297,230.6593,-30.2232,426.45377,5.34381,-737.98696,-0.10428,-0.04014,-738.02154,-0.11549,-0.05089,1155.607499124,-1137.30965,-0.15554,-0.10997
11313,11462,Fc1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,WQESLAHSZBNLRG-UHFFFAOYSA-N,-5.057,230.14238,-14.62489,426.77859,5.34647,-968.70768,-0.1448,-0.06977,-968.72468,-0.14124,-0.06839,1275.377347285,-1514.09604,-0.17698,-0.1375
11314,11463,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,WQZCHUDLAYRMFY-UHFFFAOYSA-N,-3.176,229.91516,-13.33579,425.83875,5.33876,-968.70022,-0.14269,-0.07206,-968.71558,-0.13863,-0.06869,1278.878466351,-793.30434,-0.10605,-0.0386
11315,11464,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,WSFIIEDLNQNBQC-UHFFFAOYSA-N,-0.983,274.64004,-37.80033,492.95291,5.88955,-1137.31699,-0.16443,-0.10277,-1137.35267,-0.16638,-0.10601,1843.033160136,-869.57289,-0.141,-0.07131
11316,11465,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC(F)=CN3,WSKRZSDDQQFZQD-UHFFFAOYSA-N,-4.658,231.95708,-27.63724,428.47673,5.36041,-737.99044,-0.11606,-0.04713,-738.02104,-0.1246,-0.05502,1155.970041678,-3065.79683,-0.19976,-0.13189
11317,11466,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,WTBQQAHYGDZLCX-UHFFFAOYSA-N,-4.886,236.07408,-34.44591,438.67689,5.44412,-737.98573,-0.10642,-0.04421,-738.02604,-0.11693,-0.05352,1119.773506912,-869.57396,-0.13851,-0.06652
11318,11467,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,WTGPPWIZDLKKCG-UHFFFAOYSA-N,-1.901,242.36509,-33.92748,445.32043,5.49864,-793.28361,-0.10937,-0.04553,-793.32251,-0.11938,-0.05453,1269.294533905,-793.30128,-0.10836,-0.04861
11319,11468,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,WTSWYAVJOALSNB-UHFFFAOYSA-N,-1.019,223.3742,-27.65093,414.25815,5.24372,-682.69249,-0.11577,-0.04559,-682.72437,-0.12493,-0.05059,1034.958365862,-3065.80832,-0.19984,-0.13868
11320,11469,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=CN3,WUAOLJGBCOSBPH-UHFFFAOYSA-N,-2.455,239.26564,-32.1198,439.37292,5.44983,-793.28143,-0.10551,-0.04075,-793.31771,-0.11718,-0.05129,1290.320328804,-1514.12075,-0.18849,-0.13504
11321,11470,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,WURONODNOASGPJ-UHFFFAOYSA-N,-1.883,395.51041,-44.02129,693.25566,7.53339,-3689.177,-0.21844,-0.15176,-3689.22676,-0.19572,-0.13101,5156.210741676,-738.00548,-0.1095,-0.04101
11322,11471,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C=C(N3)N,WUWRNYSNGOVGSV-UHFFFAOYSA-N,-3.108,225.60088,-15.24187,421.18184,5.30054,-869.5471,-0.14143,-0.07239,-869.56428,-0.13872,-0.06879,1133.219938783,-3065.80156,-0.20176,-0.13753
11323,11472,Fc1cc(F)cc(c12)C=C3C(N2)=CC=C(F)N3,WVUNWKIQPRYPJF-UHFFFAOYSA-N,-3.989,221.857,-36.72612,414.77275,5.24794,-797.55382,-0.11681,-0.05252,-797.59423,-0.12468,-0.05876,1135.950592688,-647.25675,-0.12322,-0.05881
11324,11473,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,WVYGWIIGPISJQH-UHFFFAOYSA-N,-1.063,223.88549,-23.69563,415.12449,5.25083,-760.50555,-0.15263,-0.08065,-760.53225,-0.15461,-0.08205,1139.529446836,-1067.87204,-0.14649,-0.07017
11325,11474,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C=CN3,WWDKBCZDVMKLTF-UHFFFAOYSA-N,-3.807,228.49692,-13.95084,422.78252,5.31368,-968.70109,-0.14335,-0.07395,-968.71726,-0.13987,-0.0721,1291.404948736,-948.92395,-0.15531,-0.10327
11326,11475,Nc1cccc(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,WWOVSTGAGTYVAG-UHFFFAOYSA-N,-3.116,361.29437,-42.01446,616.30494,6.90187,-3065.76359,-0.20591,-0.14489,-3065.8104,-0.19306,-0.13158,4145.964947967,-797.57248,-0.11516,-0.04683
11327,11476,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,WXUDRDFHVOUOKC-UHFFFAOYSA-N,-1.075,363.44887,-40.64934,626.47984,6.98538,-3065.76794,-0.19743,-0.13669,-3065.81307,-0.18316,-0.12457,4058.054462908,-1514.08923,-0.16866,-0.11928
11328,11477,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,WYFBSQSOSOQFLU-UHFFFAOYSA-N,-1.949,362.34367,-44.60987,633.9885,7.047,-3065.75866,-0.19364,-0.13896,-3065.80902,-0.17455,-0.12594,4001.490417403,-797.57033,-0.11507,-0.05112
11329,11478,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)C=CN3,WYUIOCLGNCFSJE-UHFFFAOYSA-N,-3.111,290.23836,-36.41765,512.40794,6.04921,-1818.94253,-0.16635,-0.10676,-1818.98368,-0.15864,-0.10153,2163.539761403,-2442.37917,-0.18553,-0.12643
11330,11479,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,WZHCNWRJYSOOHI-UHFFFAOYSA-N,-1.007,301.12933,-51.28198,535.86164,6.24169,-1325.69356,-0.16331,-0.12264,-1325.74478,-0.16371,-0.12483,2238.853283084,-797.57218,-0.11618,-0.04653
11331,11480,c1cccc(c12)C=C3C(N2)=CC(O)=CN3,WZLHUUDYOIJPKS-UHFFFAOYSA-N,-3.227,223.91007,-14.58977,416.56656,5.26267,-869.55827,-0.13839,-0.06593,-869.57517,-0.13695,-0.06606,1147.801794725,-872.72462,-0.11065,-0.03885
11332,11481,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,WZRKAMKMDCDCGY-UHFFFAOYSA-N,-4.773,268.4326,-34.95768,479.00967,5.77512,-1137.31089,-0.16776,-0.11327,-1137.34469,-0.16869,-0.11821,1875.944147955,-1098.18233,-0.10539,-0.04456
11333,11482,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CC=C(N3)C(=O)O,XABSNHHBENJZPP-UHFFFAOYSA-N,-2.811,364.4441,-44.03906,628.34976,7.00072,-3065.77737,-0.20645,-0.13927,-3065.82692,-0.18909,-0.12122,4010.552385607,-1514.11367,-0.17662,-0.12337
11334,11483,c1c(O)c(O)cc(c12)C=C3C(N2)=CC=C(N3)O,XANOXJHBVMASJB-UHFFFAOYSA-N,-3.061,339.67535,-65.71692,607.8453,6.83245,-1702.47197,-0.19107,-0.13829,-1702.5381,-0.18982,-0.13661,3280.209663549,-1067.86217,-0.14876,-0.07685
11335,11484,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,XAUPPXQTUDDYAM-UHFFFAOYSA-N,-1.89,225.49189,-37.55569,420.13928,5.29199,-872.70647,-0.11409,-0.05448,-872.74787,-0.12309,-0.06086,1281.875114206,-903.89046,-0.10481,-0.04088
11336,11485,c1ccc(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,XAYNZEYASUGLNJ-UHFFFAOYSA-N,-3.305,341.82305,-51.67613,597.29765,6.74589,-2442.35238,-0.17991,-0.11364,-2442.40995,-0.16456,-0.10125,2910.196230947,-1818.95408,-0.16517,-0.09764
11337,11486,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,XAYQVLZTBUGTMY-UHFFFAOYSA-N,-1.404,301.5064,-51.94546,537.43829,6.25463,-1325.70395,-0.17782,-0.12855,-1325.75509,-0.17124,-0.12467,2196.006605233,-968.72615,-0.14394,-0.06603
11338,11487,Oc1ccc(O)c(c12)C=C3C(N2)=CC=C(N3)O,XAYSNGBFMLSMQZ-UHFFFAOYSA-N,-3.1,276.17408,-39.2298,491.59322,5.87839,-1137.31543,-0.1599,-0.11148,-1137.35421,-0.16212,-0.11587,1846.760032802,-722.41755,-0.12099,-0.0518
11339,11488,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)C=C(N3)O,XBADDBUMXRWLBZ-UHFFFAOYSA-N,-2.629,241.60279,-35.49362,441.7503,5.46934,-793.28898,-0.10865,-0.03898,-793.32923,-0.11983,-0.04709,1282.57016066,-947.8771,-0.11254,-0.05437
11340,11489,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,XBAVGDPCMLJNNX-UHFFFAOYSA-N,-2.882,293.29389,-44.65174,519.02846,6.10355,-1325.68655,-0.19039,-0.13692,-1325.73199,-0.1829,-0.13086,2276.909909188,-1325.74089,-0.18053,-0.12424
11341,11490,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,XBHZAHTWARFOBW-UHFFFAOYSA-N,-1.891,248.76154,-14.17014,454.06507,5.57041,-1266.13221,-0.15538,-0.08209,-1266.14859,-0.14565,-0.07337,1678.908128272,-968.72462,-0.14316,-0.07119
11342,11491,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC=C(F)N3,XCJVPUDACJRBFT-UHFFFAOYSA-N,-4.187,322.39644,-36.44082,555.66007,6.40418,-2442.36001,-0.18321,-0.12583,-2442.40091,-0.16817,-0.11476,3046.989086659,-872.7204,-0.11025,-0.04402
11343,11492,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,XEJMQOMELUWAOE-UHFFFAOYSA-N,-3.494,236.67346,-11.94534,436.87307,5.42932,-1067.85397,-0.14769,-0.07106,-1067.86726,-0.14277,-0.06815,1406.35292885,-1514.1003,-0.18955,-0.14288
11344,11493,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,XEKCTXFSDIKQJJ-UHFFFAOYSA-N,-1.787,251.03346,-34.28788,459.54474,5.61538,-848.58193,-0.10831,-0.04095,-848.62226,-0.11866,-0.05123,1410.154950791,-4936.02819,-0.23994,-0.17859
11345,11494,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)C=C(F)N3,XFIADRMIZZCTEX-UHFFFAOYSA-N,-4.416,275.10902,-36.46158,490.54392,5.86978,-1137.31772,-0.16535,-0.11194,-1137.35292,-0.16885,-0.11569,1855.600914578,-1325.73128,-0.18093,-0.13122
11346,11495,Oc1cc(O)cc(c12)C=C3C(N2)=CC=CN3,XGBWQHRBSXQOSE-UHFFFAOYSA-N,-2.932,268.0554,-39.17213,487.17117,5.8421,-1137.29676,-0.16752,-0.11477,-1137.33644,-0.16758,-0.11818,1916.831506266,-3689.20831,-0.21555,-0.14899
11347,11496,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,XHHCHYDOUXWIJV-UHFFFAOYSA-N,-2.818,368.37236,-50.07835,633.11496,7.03983,-3065.76865,-0.19588,-0.13877,-3065.82485,-0.1781,-0.12332,3976.553257545,-1023.0303,-0.10611,-0.04214
11348,11497,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,XHHNDJTUVNYDPV-UHFFFAOYSA-N,-1.511,250.09665,-37.75138,454.13842,5.57101,-848.58261,-0.1063,-0.03863,-848.62461,-0.11694,-0.04603,1410.473895986,-968.71813,-0.14182,-0.07022
11349,11498,Fc1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C=CN3,XHSATOYVUWQYBH-UHFFFAOYSA-N,-4.508,231.55688,-15.26939,429.9392,5.37241,-968.69874,-0.14507,-0.07814,-968.71641,-0.14005,-0.0732,1257.465846204,-869.57384,-0.14006,-0.0669
11350,11499,c1c(O)c(O)cc(c12)C=C3C(N2)=C(O)C(O)=CN3,XHYKAJBWQCSZPO-UHFFFAOYSA-N,-2.643,274.63074,-44.938,491.83071,5.88034,-1137.30578,-0.1702,-0.10988,-1137.35241,-0.16851,-0.1077,1807.261211164,-1067.86317,-0.14845,-0.07973
11351,11500,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,XIERUMUVOHCYSS-UHFFFAOYSA-N,-1.907,345.68122,-37.29151,603.66533,6.79814,-3065.76873,-0.20487,-0.14332,-3065.81092,-0.18968,-0.12765,4235.259964616,-3065.80722,-0.20162,-0.13873
11352,11501,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,XIFBVRFUFLEGGU-UHFFFAOYSA-N,-0.738,237.60161,-13.96449,439.26853,5.44898,-1067.85494,-0.14712,-0.07341,-1067.87081,-0.14109,-0.06921,1390.287170672,-793.29936,-0.11375,-0.04918
11353,11502,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,XIJBADYOHGKOJL-UHFFFAOYSA-N,-1.647,240.84057,-12.83797,440.58245,5.45976,-1166.99185,-0.15002,-0.07799,-1167.00673,-0.14315,-0.07272,1564.426109329,-738.00121,-0.10444,-0.04054
11354,11503,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,XIMDHHOCRMOXKC-UHFFFAOYSA-N,-0.767,342.87052,-46.62025,599.45503,6.76359,-2442.35033,-0.17888,-0.12221,-2442.40216,-0.16395,-0.11005,2904.474081582,-968.72184,-0.14456,-0.06956
11355,11504,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,XITWJYQYOIVPGV-UHFFFAOYSA-N,-2.97,267.85297,-47.37598,479.77321,5.78139,-959.16897,-0.10039,-0.0475,-959.2258,-0.1118,-0.03861,1689.031015985,-968.71411,-0.14241,-0.07188
11356,11505,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C=CN3,XJPYOUYBYVJIJB-UHFFFAOYSA-N,-4.315,223.78451,-14.26687,416.45147,5.26172,-869.55507,-0.14016,-0.07146,-869.57111,-0.13835,-0.06919,1148.516901087,-1137.33638,-0.16406,-0.10243
11357,11506,c1c(F)cc(F)c(c12)C=C3C(N2)=CC=C(F)N3,XJUOWMJSOFEBNZ-UHFFFAOYSA-N,-3.99,248.04116,-11.73734,453.31519,5.56425,-1266.14174,-0.15562,-0.08261,-1266.15506,-0.14682,-0.07625,1694.430986018,-738.00512,-0.1161,-0.0474
11358,11507,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,XJYIXWDGHTUDRD-UHFFFAOYSA-N,-4.694,274.5994,-43.16317,492.63258,5.88692,-1137.2977,-0.16296,-0.11636,-1137.34249,-0.16167,-0.11795,1813.327923665,-738.00116,-0.10644,-0.04461
11359,11508,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,XKBVKOIDUPYYPL-UHFFFAOYSA-N,-1.024,317.19985,-58.96964,583.42337,6.63202,-1514.07599,-0.18119,-0.13006,-1514.13535,-0.18137,-0.12862,2776.187529539,-793.30057,-0.10932,-0.04573
11360,11509,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC=CN3,XKCOEXXIKHUSLV-UHFFFAOYSA-N,-3.613,219.685,-18.12486,412.47912,5.22912,-770.40407,-0.13677,-0.06973,-770.42512,-0.13494,-0.067,1002.339373379,-682.70578,-0.1161,-0.04563
11361,11510,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC=CN3,XKJPMAANQHUNOH-UHFFFAOYSA-N,-3.05,314.17652,-62.23975,543.69795,6.30601,-1514.06196,-0.18481,-0.13479,-1514.12768,-0.17633,-0.12705,2732.418268718,-793.29748,-0.10583,-0.04117
11362,11511,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C=CN3,XKNZFWCTBCJYRN-UHFFFAOYSA-N,-4.061,231.43154,-47.70484,428.80247,5.36308,-947.8569,-0.10923,-0.04255,-947.90966,-0.11972,-0.05257,1411.262630987,-3689.2148,-0.21705,-0.1505
11363,11512,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC=CN3,XKWJVKOGKHBRKW-UHFFFAOYSA-N,-4.311,227.5008,-39.6077,424.01,5.32375,-872.70631,-0.11542,-0.05028,-872.75233,-0.12457,-0.0584,1263.753564925,-869.56133,-0.14122,-0.07233
11364,11513,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,XMCZVUWJBSJSNE-UHFFFAOYSA-N,-1.941,232.52514,-15.87855,432.62496,5.39445,-968.7048,-0.14333,-0.06828,-968.72299,-0.13856,-0.06419,1245.638260408,-797.56852,-0.11698,-0.0529
11365,11514,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CC=CN3,XMQIYTCKCBZLIG-UHFFFAOYSA-N,-3.064,274.73502,-50.0574,495.23016,5.90824,-1137.28315,-0.16213,-0.10658,-1137.33568,-0.15838,-0.10679,1800.831497988,-760.51784,-0.15246,-0.08043
11366,11515,c1c(N)ccc(c12)C=C3C(N2)=CC(N)=C(N3)N,XNHSUIVATVPBHS-UHFFFAOYSA-N,-3.146,225.57382,-30.58394,418.77717,5.28081,-872.71242,-0.12063,-0.05247,-872.75108,-0.12648,-0.05623,1281.537317856,-968.71546,-0.14307,-0.07364
11367,11516,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CC(N)=CN3,XNKJXONVKJVLJO-UHFFFAOYSA-N,-3.156,225.32672,-28.70552,422.17414,5.30869,-682.6871,-0.11016,-0.04695,-682.71832,-0.11994,-0.05605,1019.413323576,-3065.79601,-0.20482,-0.14398
11368,11517,Nc1cccc(c12)C=C3C(N2)=C(N)C=CN3,XNNKOJIKWJTYRG-UHFFFAOYSA-N,-3.03,392.06696,-37.50483,649.45924,7.17397,-3689.17688,-0.21533,-0.15047,-3689.21852,-0.19398,-0.13018,5121.675857084,-3065.80181,-0.19628,-0.13574
11369,11518,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CC=CN3,XNUJVXZGZPYMAL-UHFFFAOYSA-N,-3.36,213.84561,-25.45903,400.4117,5.13009,-722.40655,-0.11305,-0.0479,-722.43423,-0.12254,-0.05588,1046.941462528,-3065.79078,-0.19275,-0.13851
11370,11519,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,XOWHABUYRSCIBN-UHFFFAOYSA-N,-0.847,274.99931,-40.86682,496.42028,5.91801,-1137.29753,-0.16441,-0.12703,-1137.33928,-0.16055,-0.12759,1815.097588876,-1818.96227,-0.16602,-0.10662
11371,11520,Fc1cccc(c12)C=C3C(N2)=CC(F)=C(F)N3,XOXKCVXGELKWNS-UHFFFAOYSA-N,-4.194,280.71249,-46.47979,505.75795,5.99464,-1137.30568,-0.15857,-0.10115,-1137.35243,-0.15706,-0.10197,1786.774203945,-1325.71594,-0.1629,-0.12256
11372,11521,Oc1c(O)ccc(c12)C=C3C(N2)=CC(O)=CN3,XPVGKMHBHSEEEY-UHFFFAOYSA-N,-3.097,299.06162,-44.56863,535.29356,6.23703,-1818.93603,-0.16816,-0.09806,-1818.98691,-0.15501,-0.0884,2032.404305077,-869.5701,-0.13812,-0.06569
11373,11522,c1cccc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,XQKBEDAYSALBCX-UHFFFAOYSA-N,-3.443,264.75098,-53.77136,474.11912,5.73499,-959.16832,-0.09954,-0.03418,-959.22692,-0.11132,-0.04149,1694.489445812,-1137.32975,-0.16745,-0.1135
11374,11523,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CC=CN3,XQMQJEZNOCOPQB-UHFFFAOYSA-N,-4.114,419.6975,-46.16261,692.8736,7.53026,-4312.55578,-0.22494,-0.16951,-4312.60737,-0.21004,-0.15468,6630.684470661,-3065.8093,-0.20537,-0.13845
11375,11524,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,XRDMFONLHAFROS-UHFFFAOYSA-N,-0.925,218.43052,-15.83647,408.91365,5.19986,-770.39305,-0.13507,-0.0643,-770.41131,-0.13528,-0.06305,1023.926997668,-1702.50008,-0.19024,-0.13756
11376,11525,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,XRFQBYDWMSXCDP-UHFFFAOYSA-N,-1.04,227.01652,-44.37542,422.47329,5.31114,-872.70453,-0.11341,-0.04956,-872.75465,-0.12372,-0.05809,1264.177657691,-872.72144,-0.11392,-0.05437
11377,11526,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,XRFREHFHHRPVFS-UHFFFAOYSA-N,-1.135,294.77927,-46.24031,520.88573,6.11879,-1325.70854,-0.18206,-0.12958,-1325.75345,-0.18077,-0.12698,2256.572829838,-2442.378,-0.17948,-0.11343
11378,11527,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,XRRPQHGEFHVXOP-UHFFFAOYSA-N,-1.515,243.3679,-38.15678,449.30141,5.53131,-793.28524,-0.10868,-0.0425,-793.32858,-0.11927,-0.05138,1254.677888764,-1325.72758,-0.17737,-0.12817
11379,11528,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,XRXXAGHSHXJKJA-UHFFFAOYSA-N,-1.869,314.2844,-56.26408,587.1149,6.66232,-1514.08069,-0.18745,-0.13798,-1514.13571,-0.18237,-0.13487,2753.777194568,-1137.33428,-0.15971,-0.11153
11380,11529,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)C=CN3,XSECDGGFWPUZFA-UHFFFAOYSA-N,-4.127,244.16884,-14.89501,449.47627,5.53275,-1166.98856,-0.15387,-0.08464,-1167.00568,-0.14449,-0.07452,1519.249167309,-793.30539,-0.10882,-0.03904
11381,11530,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,XSGUOCRRCYRRQK-UHFFFAOYSA-N,-2.203,316.01556,-34.83523,566.68407,6.49465,-2442.3502,-0.19487,-0.12816,-2442.39042,-0.18131,-0.11423,3171.003758053,-1325.71147,-0.18951,-0.13625
11382,11531,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,XSOVAIIRLQJDHM-UHFFFAOYSA-N,-1.085,224.43149,-14.74437,418.39166,5.27764,-869.55294,-0.13871,-0.06611,-869.56998,-0.13717,-0.06274,1147.531926636,-1266.14975,-0.15474,-0.08159
11383,11532,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,XTYAOFQBHAFKSK-UHFFFAOYSA-N,-1.759,421.82063,-48.33876,679.21869,7.41819,-4312.57586,-0.22787,-0.16882,-4312.63017,-0.20935,-0.15018,6568.777312459,-2442.38582,-0.18261,-0.12544
11384,11533,c1ccc(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,XUZJJYIOKSCCME-UHFFFAOYSA-N,-3.002,278.02056,-43.47404,498.34907,5.93384,-1137.31075,-0.17082,-0.11152,-1137.35497,-0.17047,-0.11066,1815.827396596,-1067.86974,-0.14727,-0.07064
11385,11534,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,XVEAWMSQKMYYOR-UHFFFAOYSA-N,-1.403,233.13588,-36.18455,431.93654,5.3888,-737.98532,-0.10705,-0.04441,-738.02542,-0.1174,-0.05388,1131.486834288,-848.59907,-0.10832,-0.04118
11386,11535,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,XVOOQFQZPURSKY-UHFFFAOYSA-N,-1.74,221.72284,-39.06428,414.56457,5.24624,-797.5519,-0.11736,-0.05227,-797.59588,-0.12665,-0.05969,1141.81652254,-1137.33731,-0.16503,-0.11156
11387,11536,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,XWKCYOWIVNIYHS-UHFFFAOYSA-N,-1.951,224.5297,-39.33242,416.15903,5.25932,-872.70831,-0.10397,-0.04749,-872.751,-0.11747,-0.05789,1302.016291643,-1137.31645,-0.16691,-0.11482
11388,11537,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)C=CN3,XWOKRUSFDDZCMR-UHFFFAOYSA-N,-3.152,231.94427,-31.60404,428.82699,5.36328,-737.99058,-0.11122,-0.04404,-738.02765,-0.12012,-0.05159,1141.197887718,-3065.8022,-0.19503,-0.13809
11389,11538,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,XWWZVHUYYRNPFC-UHFFFAOYSA-N,-1.688,221.37339,-30.47516,413.93333,5.24105,-797.5614,-0.11683,-0.04763,-797.59687,-0.12477,-0.05471,1145.684220031,-848.60053,-0.1063,-0.03889
11390,11539,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C(F)=C(F)N3,XWXDCACOZCKUKJ-UHFFFAOYSA-N,-5.285,316.93647,-66.13495,571.13236,6.53115,-1514.06104,-0.18387,-0.12321,-1514.13042,-0.17957,-0.11755,2772.371929419,-968.71373,-0.14461,-0.07793
11391,11540,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,XXBPAAZGDGJSTO-UHFFFAOYSA-N,-1.383,228.28694,-13.39415,422.36303,5.31024,-968.70558,-0.14245,-0.07255,-968.72099,-0.14035,-0.0714,1296.017286612,-1137.32555,-0.17013,-0.10995
11392,11541,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,XXVMTHUHXTVMBS-UHFFFAOYSA-N,-4.765,298.51143,-50.69364,526.10867,6.16165,-1325.6958,-0.18,-0.13829,-1325.74854,-0.17549,-0.13397,2238.344031816,-3065.80043,-0.20386,-0.14247
11393,11542,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CC=C(N3)N,XYXCJEKHAUTLRU-UHFFFAOYSA-N,-3.572,214.91133,-20.15507,404.33043,5.16225,-627.39562,-0.12174,-0.05169,-627.41891,-0.12895,-0.05759,914.045308317,-1067.87009,-0.1466,-0.073
11394,11543,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,YAILYLPHMFTPQU-UHFFFAOYSA-N,-1.898,234.13603,-28.77695,433.93513,5.40521,-737.98586,-0.11338,-0.04888,-738.01899,-0.12136,-0.05645,1145.601393896,-1167.00783,-0.14949,-0.07761
11395,11544,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,YASQTYPRVMPTGE-UHFFFAOYSA-N,-2.101,258.30743,-46.12535,469.16654,5.69434,-903.87426,-0.09981,-0.03895,-903.92585,-0.11145,-0.04997,1530.746155228,-2442.37647,-0.1784,-0.12187
11396,11545,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,YAXLVIMBTVKWME-UHFFFAOYSA-N,-1.172,222.94026,-15.73835,414.90269,5.24901,-869.55436,-0.13719,-0.06632,-869.57277,-0.13586,-0.0641,1154.360160901,-959.18859,-0.1003,-0.04754
11397,11546,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)C(N)=CN3,YBLDWDHMFLXPEP-UHFFFAOYSA-N,-3.555,293.49569,-54.88881,539.71686,6.27333,-1325.67245,-0.17748,-0.1096,-1325.72997,-0.1746,-0.1085,2291.091127037,-869.56794,-0.13997,-0.07136
11398,11547,c1cc(F)cc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,YBXIFCLLGGLQDN-UHFFFAOYSA-N,-4.644,240.6039,-32.66949,442.38995,5.47459,-793.28062,-0.10298,-0.04313,-793.31785,-0.1152,-0.05371,1282.07622671,-1266.15936,-0.15493,-0.08197
11399,11548,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,YCGZBUTYBCLSGV-UHFFFAOYSA-N,-1.83,213.88403,-22.13786,401.64224,5.14018,-627.39596,-0.12134,-0.05174,-627.4223,-0.12792,-0.05677,912.382614551,-1137.31811,-0.16256,-0.1163
11400,11549,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=CN3,YCRJBUJFYPEZKV-UHFFFAOYSA-N,-1.098,225.81276,-40.29998,420.23867,5.2928,-872.70882,-0.11283,-0.04571,-872.75577,-0.12269,-0.05301,1275.91632496,-1514.10329,-0.1805,-0.1295
11401,11550,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,YCVKWPHJLKWTES-UHFFFAOYSA-N,-4.854,219.52119,-16.23133,411.97653,5.225,-770.39237,-0.1362,-0.06742,-770.41096,-0.13559,-0.0659,1012.216764889,-770.41549,-0.13668,-0.06966
11402,11551,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,YDIISNCBHXNPOL-UHFFFAOYSA-N,-4.994,386.28957,-42.098,692.46655,7.52692,-3689.18479,-0.21643,-0.15084,-3689.23126,-0.19764,-0.13303,5226.805826158,-1514.0906,-0.18421,-0.13417
11403,11552,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,YDSYFDXVBMAOGY-UHFFFAOYSA-N,-1.387,235.51535,-34.57125,438.13673,5.43969,-737.99065,-0.1094,-0.04454,-738.03062,-0.12061,-0.05496,1129.171733586,-947.87271,-0.109,-0.04229
11404,11553,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,YEDHJNDUVKEFRO-UHFFFAOYSA-N,-3.465,245.3813,-42.17006,446.17885,5.50569,-848.57075,-0.10716,-0.04147,-848.61666,-0.11731,-0.05107,1426.365062659,-872.7216,-0.11535,-0.05065
11405,11554,Fc1cccc(c12)C(F)=C3C(N2)=CC(F)=CN3,YEIAXFQWFXBWAO-UHFFFAOYSA-N,-4.044,231.8055,-43.53051,430.2625,5.37506,-947.85775,-0.11509,-0.05255,-947.90604,-0.1236,-0.05922,1401.201794993,-968.71881,-0.14301,-0.06808
11406,11555,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)C=C(F)N3,YEMMPJYSTOCCRT-UHFFFAOYSA-N,-5.244,221.96586,-34.27689,415.30406,5.2523,-797.55939,-0.11608,-0.04372,-797.59751,-0.12495,-0.05248,1136.781355447,-1137.30363,-0.16154,-0.10638
11407,11556,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,YENALNLFHBWJBH-UHFFFAOYSA-N,-2.339,226.51931,-41.62787,421.41637,5.30247,-872.70901,-0.11323,-0.04953,-872.75622,-0.12257,-0.0587,1272.401044802,-872.7276,-0.12047,-0.05257
11408,11557,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,YESSLHZLEGAWRO-UHFFFAOYSA-N,-2.026,224.03033,-23.67403,417.78099,5.27263,-682.69014,-0.11628,-0.05119,-682.71774,-0.12343,-0.05777,1027.174195797,-682.70022,-0.11053,-0.04751
11409,11558,c1cc(F)cc(c12)C=C3C(N2)=CC(F)=CN3,YEVGTCBYXANTCZ-UHFFFAOYSA-N,-3.964,233.50875,-27.59192,433.23438,5.39945,-737.98857,-0.11275,-0.04797,-738.02044,-0.12198,-0.05648,1150.013577796,-3689.21621,-0.21392,-0.14919
11410,11559,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,YEVUEUJMNQZWQJ-UHFFFAOYSA-N,-1.9,252.82839,-43.39355,462.52359,5.63982,-848.57772,-0.10602,-0.04323,-848.62777,-0.11757,-0.0532,1384.134105869,-722.41886,-0.11317,-0.04798
11411,11560,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,YFFAAGISPWDRSZ-UHFFFAOYSA-N,-2.851,235.709,-44.51972,434.83617,5.4126,-1023.01011,-0.10723,-0.04865,-1023.06066,-0.11924,-0.05715,1564.198682949,-1137.31737,-0.164,-0.12672
11412,11561,Oc1ccc(O)c(c12)C=C3C(N2)=CC(O)=C(N3)O,YFQWXCXMYRYCPO-UHFFFAOYSA-N,-2.623,221.24943,-37.77101,413.25111,5.23546,-797.55413,-0.1129,-0.04614,-797.59697,-0.12482,-0.05541,1157.697805869,-1137.32539,-0.15827,-0.1011
11413,11562,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C=C(F)N3,YGFZUPFNSARZJK-UHFFFAOYSA-N,-4.492,236.16907,-46.28853,436.43145,5.42569,-1023.01231,-0.10974,-0.04765,-1023.06682,-0.12159,-0.05656,1546.314858326,-1818.95512,-0.16807,-0.09825
11414,11563,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC(=CN3)C(=O)O,YGZZSQVJHNOOCJ-UHFFFAOYSA-N,-2.378,316.85566,-62.291,549.27247,6.35175,-1514.07552,-0.1804,-0.13765,-1514.13957,-0.17597,-0.13297,2725.468298103,-959.18799,-0.09968,-0.03462
11415,11564,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CC=CN3,YHFAVKUHRVCDCH-UHFFFAOYSA-N,-2.651,217.21919,-32.31676,408.62993,5.19753,-722.405,-0.11848,-0.0469,-722.44089,-0.12531,-0.05373,1006.876898458,-4312.59953,-0.22342,-0.16826
11416,11565,Nc1cccc(c12)C=C3C(N2)=CC(N)=CN3,YHUUVPNXQLWEEN-UHFFFAOYSA-N,-2.891,236.82495,-15.8613,437.51533,5.43459,-1067.84719,-0.14761,-0.07748,-1067.86562,-0.14145,-0.07082,1394.028050912,-770.4053,-0.13492,-0.06403
11417,11566,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,YIENMTIEHGVSEE-UHFFFAOYSA-N,-1.015,230.85784,-43.47825,427.94932,5.35608,-947.85893,-0.11119,-0.05245,-947.90718,-0.12222,-0.06007,1415.472908992,-872.72015,-0.1138,-0.05023
11418,11567,c1ccc(O)c(c12)C(O)=C3C(N2)=CC=CN3,YIHQBBVFAVWNMO-UHFFFAOYSA-N,-3.221,257.80433,-42.6741,467.01269,5.67667,-903.87026,-0.0963,-0.04121,-903.9188,-0.10762,-0.04738,1544.979730899,-1325.73236,-0.18165,-0.12931
11419,11568,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,YJQOLECDXJMLHH-UHFFFAOYSA-N,-1.877,316.91842,-52.03939,550.74293,6.36382,-1514.08223,-0.20136,-0.14751,-1514.13343,-0.19233,-0.13812,2729.394984501,-793.3031,-0.10885,-0.04287
11420,11569,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)C(=O)O,YJTNWZQRHAYWLJ-UHFFFAOYSA-N,-2.384,226.17246,-34.80184,420.44683,5.29451,-872.70003,-0.11563,-0.05468,-872.73771,-0.12251,-0.05753,1286.327925261,-1514.10782,-0.18657,-0.13739
11421,11570,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC(=CN3)S(=O)(=O)O,YKFPVXJJTGPUIU-UHFFFAOYSA-N,-1.852,234.81734,-29.80962,436.23359,5.42407,-737.99119,-0.10795,-0.03985,-738.02545,-0.11849,-0.04886,1133.14146843,-1167.00542,-0.15349,-0.08464
11422,11571,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C=C(N3)N,YKKHLFWOQJAPHY-UHFFFAOYSA-N,-3.595,247.03664,-29.22719,448.64843,5.52595,-948.91179,-0.15964,-0.09932,-948.94159,-0.16127,-0.10028,1492.538080906,-2442.37663,-0.19402,-0.12753
11423,11572,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,YKMSGBLCZVYZFZ-UHFFFAOYSA-N,-0.741,363.19857,-39.85902,634.43784,7.05069,-3065.75808,-0.19364,-0.13823,-3065.8026,-0.17487,-0.12477,3995.126184062,-869.5666,-0.13854,-0.06585
11424,11573,c1cccc(c12)C=C3C(N2)=C(F)C(F)=CN3,YKSGTPATABBMNF-UHFFFAOYSA-N,-4.281,242.80805,-40.75023,446.7884,5.51069,-793.27835,-0.10375,-0.0427,-793.32361,-0.11555,-0.05321,1261.051005317,-4312.61994,-0.22628,-0.16754
11425,11574,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CC(O)=CN3,YKWDHWKPTDDNMG-UHFFFAOYSA-N,-2.622,268.98906,-48.92253,482.90269,5.80707,-959.1784,-0.10039,-0.04324,-959.23311,-0.11332,-0.03534,1678.072059181,-1137.33094,-0.17042,-0.11089
11426,11575,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,YLMNYPNKGVIBLN-UHFFFAOYSA-N,-1.637,227.40686,-39.81009,423.59349,5.32033,-872.71041,-0.11088,-0.0385,-872.75667,-0.12201,-0.04649,1268.656963746,-738.00012,-0.1074,-0.04516
11427,11576,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CC=C(N3)N,YMHCZIHEWWXULY-UHFFFAOYSA-N,-3.379,227.99317,-39.94745,425.15216,5.33313,-872.70251,-0.11666,-0.05649,-872.7474,-0.12375,-0.05701,1257.741174625,-797.56618,-0.11765,-0.05275
11428,11577,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,YMRSLDHYGGJXNP-UHFFFAOYSA-N,-1.972,357.69148,-44.70725,610.08812,6.85085,-3065.75784,-0.1957,-0.14056,-3065.80875,-0.17684,-0.12771,4084.944508905,-872.72347,-0.10405,-0.04735
11429,11578,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CC(F)=C(F)N3,YMVITIOGCJSZBG-UHFFFAOYSA-N,-4.927,224.05379,-16.14249,417.43372,5.26978,-869.55478,-0.13958,-0.0657,-869.57366,-0.13784,-0.06349,1143.013575417,-738.0054,-0.11145,-0.04456
11430,11579,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,YNDXVPZEMTVQBJ-UHFFFAOYSA-N,-1.255,251.60888,-46.23266,457.81139,5.60115,-848.58494,-0.10731,-0.03672,-848.63673,-0.12018,-0.04196,1391.588977138,-797.57438,-0.11698,-0.04798
11431,11580,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)C=CN3,YNPCHASJTWRZBV-UHFFFAOYSA-N,-3.941,235.39094,-34.41988,437.56043,5.43496,-737.9912,-0.10602,-0.04078,-738.03074,-0.11687,-0.05059,1120.158165832,-1514.08838,-0.18323,-0.12255
11432,11581,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,YOGJIPCAHWVXJL-UHFFFAOYSA-N,-0.85,220.40898,-32.66343,410.66488,5.21423,-797.55412,-0.1124,-0.04812,-797.59104,-0.12224,-0.05651,1167.756071607,-968.71941,-0.1422,-0.07248
11433,11582,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,YOPWSTDBBBCBQO-UHFFFAOYSA-N,-1.818,217.67403,-15.40728,407.47922,5.18809,-770.406,-0.13333,-0.06343,-770.42374,-0.13377,-0.06343,1025.284298636,-1325.71959,-0.17963,-0.13788
11434,11583,c1cc(N)c(N)c(c12)C=C3C(N2)=CC(N)=CN3,YOUMLRLNQBSJAJ-UHFFFAOYSA-N,-3.178,242.23809,-47.76626,445.19983,5.49765,-1098.16427,-0.11449,-0.05632,-1098.22011,-0.12199,-0.05475,1678.203350559,-627.40703,-0.12198,-0.05199
11435,11584,Oc1ccc(O)c(c12)C=C3C(N2)=CC(O)=CN3,YPVPGVABGAGUEX-UHFFFAOYSA-N,-3.157,235.13981,-48.19148,433.04728,5.39792,-1023.01326,-0.09967,-0.03811,-1023.06468,-0.11229,-0.04633,1549.723919459,-738.00088,-0.11326,-0.04915
11436,11585,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,YQBOHRRVPGHCMT-UHFFFAOYSA-N,-2.702,230.64618,-43.29318,427.04343,5.34865,-947.86129,-0.11078,-0.05005,-947.91005,-0.12247,-0.05836,1418.315180824,-903.89357,-0.09988,-0.03943
11437,11586,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC=CN3,YQGHBNXEHDSOTM-UHFFFAOYSA-N,-3.338,251.83303,-39.39345,459.8816,5.61814,-948.89003,-0.15385,-0.10605,-948.9324,-0.14763,-0.11299,1436.878654339,-869.56772,-0.13694,-0.06627
11438,11587,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CC=CN3,YQNJKMSHISRCJM-UHFFFAOYSA-N,-2.811,300.80298,-58.63452,534.84832,6.23338,-1325.67672,-0.16644,-0.11431,-1325.73761,-0.16365,-0.11222,2233.317797898,-1325.69655,-0.17672,-0.10901
11439,11588,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=C(N3)C(=O)O,YQRQJCKCZNJQLA-UHFFFAOYSA-N,-1.983,348.13622,-31.99617,620.647,6.93751,-3065.77562,-0.20905,-0.14547,-3065.81017,-0.19224,-0.1293,4161.25220491,-793.29638,-0.10323,-0.04344
11440,11589,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)C=CN3,YQTSRRHMBGOKST-UHFFFAOYSA-N,-4.282,309.8327,-54.5702,568.1602,6.50676,-1514.05931,-0.20056,-0.14643,-1514.11571,-0.19067,-0.13411,2809.671528883,-627.40748,-0.12145,-0.05184
11441,11590,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CC(C(=O)O)=C(N3)C(=O)O,YRAUOXBJKFIQIC-UHFFFAOYSA-N,-1.632,368.04963,-50.09055,642.24388,7.11475,-3065.7619,-0.19782,-0.14075,-3065.81775,-0.18156,-0.1265,4037.578297904,-872.72418,-0.11274,-0.0459
11442,11591,Nc1cccc(c12)C=C3C(N2)=CC=CN3,YRKKYEXWDSAWDH-UHFFFAOYSA-N,-3.313,254.58961,-34.07793,464.7653,5.65822,-948.91404,-0.15309,-0.09837,-948.94862,-0.15295,-0.10381,1431.595359891,-770.40502,-0.13603,-0.06742
11443,11592,c1cccc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,YRPJQOCZINTTDD-UHFFFAOYSA-N,-2.885,236.07317,-46.38529,435.48435,5.41792,-1023.01451,-0.1061,-0.04115,-1023.0677,-0.11723,-0.04739,1548.002759939,-3689.2242,-0.21509,-0.14969
11444,11593,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,YRTXHXOMPVQTEX-UHFFFAOYSA-N,-3.454,236.96818,-14.58113,437.3171,5.43296,-1067.84899,-0.14819,-0.08051,-1067.86563,-0.1413,-0.07341,1395.391377725,-738.00569,-0.10966,-0.04506
11445,11594,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC=CN3,YSJRZVVEJCAYOW-UHFFFAOYSA-N,-3.894,384.15261,-39.4539,632.47833,7.03461,-3689.17745,-0.22199,-0.16015,-3689.22191,-0.20141,-0.14027,5262.28836278,-848.58773,-0.10734,-0.04187
11446,11595,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC(=CN3)C(=O)O,YSUIFDNYPLCWEV-UHFFFAOYSA-N,-1.706,322.70308,-60.86355,561.66659,6.45347,-1514.08503,-0.17373,-0.12409,-1514.1455,-0.17035,-0.12408,2707.419090886,-947.87411,-0.11489,-0.05249
11447,11596,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CC(N)=CN3,YTBFWHXFWUVPCB-UHFFFAOYSA-N,-3.201,228.58015,-22.71839,423.38111,5.31859,-760.51547,-0.14337,-0.08519,-760.53923,-0.14743,-0.09188,1120.494246379,-797.57505,-0.11613,-0.04386
11448,11597,c1ccc(N)c(c12)C=C3C(N2)=CC=CN3,YTDCWYDXIZEGDS-UHFFFAOYSA-N,-3.392,245.43442,-39.30754,453.36541,5.56467,-793.28467,-0.10669,-0.04353,-793.3298,-0.11851,-0.0548,1247.694900093,-872.72474,-0.11311,-0.04942
11449,11598,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,YTOCDMBOVMPXRD-UHFFFAOYSA-N,-2.71,363.57602,-47.7201,638.82302,7.08668,-3065.76132,-0.20843,-0.1405,-3065.81575,-0.1895,-0.12066,4068.158264479,-682.70345,-0.1163,-0.0515
11450,11599,c1cccc(c12)C=C3C(N2)=CC(F)=C(F)N3,YTULTYAZKXPLEP-UHFFFAOYSA-N,-4.268,260.8831,-46.27395,473.7876,5.73227,-903.87362,-0.10591,-0.04556,-903.92581,-0.11596,-0.05369,1519.110360778,-738.00276,-0.11272,-0.0481
11451,11600,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,YUTRORQHIDYNAQ-UHFFFAOYSA-N,-0.824,296.04244,-33.66078,527.21375,6.17072,-1818.94016,-0.17228,-0.11203,-1818.97705,-0.16452,-0.10506,2160.606592818,-848.59638,-0.10597,-0.04353
11452,11601,Nc1cc(N)cc(c12)C=C3C(N2)=CC=C(N3)N,YUZGWFOVNNBVNF-UHFFFAOYSA-N,-3.169,234.16239,-30.27138,435.01362,5.41406,-737.98641,-0.11074,-0.04642,-738.02275,-0.12138,-0.05597,1139.709573453,-1023.02795,-0.10688,-0.04833
11453,11602,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CC=CN3,YVLQWMILUUAYCV-UHFFFAOYSA-N,-3.831,232.89285,-29.03375,431.57813,5.38586,-737.99092,-0.11478,-0.04424,-738.02457,-0.12397,-0.05237,1144.584539903,-797.56908,-0.11301,-0.04606
11454,11603,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,YVPNZMLEUHFZNO-UHFFFAOYSA-N,-2.756,225.7328,-33.6448,419.34363,5.28546,-872.71174,-0.11471,-0.04673,-872.75122,-0.12294,-0.05417,1284.378229116,-1023.02976,-0.10952,-0.04755
11455,11604,Oc1c(O)ccc(c12)C=C3C(N2)=CC=C(N3)O,YWADQNFDWRHGFQ-UHFFFAOYSA-N,-3.114,232.07239,-17.11873,430.8021,5.37949,-968.69636,-0.14336,-0.07328,-968.71632,-0.13785,-0.06675,1248.765122762,-1514.10158,-0.17987,-0.13725
11456,11605,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CC=C(N3)O,YWPKYSMZZGHNFQ-UHFFFAOYSA-N,-2.726,392.92107,-47.13903,646.73287,7.15159,-3689.16939,-0.21349,-0.15306,-3689.22114,-0.19752,-0.13681,5291.892339676,-722.41833,-0.11842,-0.04687
11457,11606,c1cccc(c12)C(N)=C3C(N2)=CC(N)=CN3,YWXNKNLPZVGDBY-UHFFFAOYSA-N,-2.985,395.68496,-46.98886,679.21449,7.41816,-3689.17843,-0.21579,-0.15184,-3689.23026,-0.19815,-0.13492,5200.918560116,-1067.86375,-0.14711,-0.07714
11458,11607,Nc1cccc(c12)C(N)=C3C(N2)=CC(N)=CN3,YXCQIOIAUOAEOA-UHFFFAOYSA-N,-2.971,231.56531,-15.42346,429.94989,5.3725,-968.69905,-0.14389,-0.07484,-968.71669,-0.13925,-0.06989,1256.204941518,-947.87545,-0.111,-0.05218
11459,11608,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,YXKRFPDEJIGCLI-UHFFFAOYSA-N,-3.552,224.41051,-36.74961,416.1859,5.25954,-872.71097,-0.10543,-0.04336,-872.75069,-0.11734,-0.05341,1292.90673071,-903.88926,-0.09626,-0.04147
11460,11609,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,YXUHEOZQVDUQNR-UHFFFAOYSA-N,-3.063,226.30405,-44.09541,421.28056,5.30135,-872.70499,-0.11524,-0.05358,-872.75404,-0.12352,-0.06029,1269.809311025,-1514.10849,-0.20047,-0.14665
11461,11610,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)C=CN3,YYEXBYCRBHNDII-UHFFFAOYSA-N,-3.137,242.80291,-39.208,447.52638,5.51675,-793.28213,-0.10271,-0.04458,-793.32732,-0.11411,-0.05525,1258.556995974,-872.71575,-0.11533,-0.05456
11462,11611,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,YYHSLCVOFUIFFK-UHFFFAOYSA-N,-2.994,236.22179,-13.45172,435.10792,5.41483,-1067.84572,-0.14712,-0.07632,-1067.86094,-0.14153,-0.06992,1408.539337542,-738.0056,-0.10804,-0.04022
11463,11612,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)C(=CN3)C(=O)O,YYJVSFDBHQJUOG-UHFFFAOYSA-N,-1.948,221.15228,-35.83087,413.05801,5.23387,-797.55759,-0.11358,-0.04429,-797.59826,-0.124,-0.05096,1147.535666776,-948.92715,-0.15934,-0.09929
11464,11613,c1c(O)ccc(c12)C=C3C(N2)=CC=C(N3)O,YYTZZPZBPSXHAJ-UHFFFAOYSA-N,-2.92,212.70785,-15.53711,401.27825,5.1372,-671.25128,-0.13111,-0.05942,-671.269,-0.13333,-0.06141,901.722295531,-3065.7906,-0.19259,-0.13745
11465,11614,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,YZNMHCUWIHUAOE-UHFFFAOYSA-N,-4.824,386.59962,-48.89581,647.11656,7.15474,-3689.15619,-0.21589,-0.15347,-3689.21167,-0.19569,-0.13536,5313.198309064,-793.2949,-0.10408,-0.04316
11466,11615,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CC(O)=C(N3)O,ZAHWNEXORPIECZ-UHFFFAOYSA-N,-2.835,233.70345,-35.01809,431.41051,5.38449,-737.9914,-0.11142,-0.03926,-738.03158,-0.12225,-0.04834,1147.295482778,-959.19864,-0.10025,-0.04347
11467,11616,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,ZARZGMMUJNQXBP-UHFFFAOYSA-N,-3.288,240.95926,-37.33342,440.46889,5.45883,-793.28626,-0.10884,-0.0399,-793.33004,-0.12037,-0.04709,1277.769214454,-872.72617,-0.11083,-0.03887
11468,11617,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,ZAWUFXOWMUOOGX-UHFFFAOYSA-N,-1.908,386.49024,-43.12448,649.78865,7.17667,-3689.16523,-0.21865,-0.15435,-3689.21588,-0.19694,-0.13215,5252.107311434,-872.7177,-0.11635,-0.05658
11469,11618,c1cccc(c12)C(O)=C3C(N2)=C(O)C(O)=C(N3)O,ZAXXVCLVSVNXRE-UHFFFAOYSA-N,-3.392,260.72809,-47.08944,474.38738,5.73719,-903.87736,-0.09738,-0.04562,-903.93141,-0.11059,-0.04051,1518.500151202,-3065.7898,-0.19465,-0.13967
11470,11619,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C=CN3,ZBFAQMPXWYZYPD-UHFFFAOYSA-N,-3.198,224.87563,-15.09158,419.35869,5.28558,-869.54855,-0.13911,-0.06831,-869.56614,-0.13627,-0.06478,1141.022464147,-869.56816,-0.13939,-0.06542
11471,11620,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CC=CN3,ZBHAGCAJUURQCK-UHFFFAOYSA-N,-3.081,242.68635,-40.2952,444.78954,5.49429,-793.28913,-0.10831,-0.03714,-793.3349,-0.12016,-0.04244,1266.193456523,-848.60405,-0.1075,-0.0374
11472,11621,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O,ZBNHFLQRKOIZOA-UHFFFAOYSA-N,-1.191,232.47449,-43.39839,431.16668,5.38249,-947.85718,-0.11431,-0.0538,-947.90616,-0.12348,-0.05611,1395.120006834,-738.00721,-0.10629,-0.04125
11473,11622,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CC(N)=CN3,ZBPMPCDCMNXICL-UHFFFAOYSA-N,-3.389,311.20437,-61.49622,593.53725,6.71503,-1514.05732,-0.17734,-0.12369,-1514.11977,-0.17662,-0.12572,2863.268919807,-797.56797,-0.11238,-0.04803
11474,11623,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)C(N)=C(N3)N,ZBYXBSHGCUBPAA-UHFFFAOYSA-N,-3.369,198.87635,-17.28447,379.48761,4.95837,-570.91008,-0.20605,-0.1201,-570.92388,-0.21091,-0.12518,769.909377713,-770.41749,-0.13327,-0.06348
11475,11624,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)C=C(N3)O,ZDAQJPXKOZZRTM-UHFFFAOYSA-N,-2.631,214.40656,-37.58616,403.67101,5.15683,-796.37554,-0.18594,-0.10763,-796.41365,-0.19546,-0.11805,1113.247609975,-1098.18249,-0.11404,-0.05619
11476,11625,c1cc(O)cc(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,ZDBVDJGEHRCHNO-UHFFFAOYSA-N,-2.939,211.92816,-15.91233,400.40645,5.13004,-769.2382,-0.21574,-0.12887,-769.25111,-0.21615,-0.1285,985.354806795,-1023.03011,-0.09948,-0.03842
11477,11626,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=CN3,ZDCHUJDQHZTQHQ-UHFFFAOYSA-N,-1.112,319.64454,-66.09737,559.80291,6.43817,-1512.84116,-0.23475,-0.15867,-1512.90126,-0.2393,-0.16334,2672.955662728,-947.87834,-0.11075,-0.05025
11478,11627,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)C=CN3,ZEGZFZBPIGONDY-UHFFFAOYSA-N,-3.846,320.80666,-37.73748,565.42565,6.48432,-2441.13544,-0.25723,-0.17593,-2441.17283,-0.24571,-0.16405,3012.370801568,-948.907,-0.15355,-0.10634
11479,11628,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)C=C(N3)N,ZEJKCWGPXUAFAA-UHFFFAOYSA-N,-3.529,284.84396,-52.54371,551.77043,6.37225,-1324.4366,-0.22706,-0.15366,-1324.48407,-0.23237,-0.15756,2329.239526239,-1325.69991,-0.16603,-0.11405
11480,11629,c1c(N)c(N)cc(c12)C=C3C(N2)=CC=C(N3)N,ZEPBJNBEPQWLRU-UHFFFAOYSA-N,-3.281,217.62781,-15.15616,408.87886,5.19957,-868.38138,-0.21957,-0.13429,-868.39221,-0.21888,-0.13272,1105.933123565,-3065.8084,-0.20785,-0.14445
11481,11630,Oc1cccc(c12)C(O)=C3C(N2)=C(O)C=CN3,ZEUPDNMCCFOUBO-UHFFFAOYSA-N,-3.228,304.14211,-32.36418,533.57017,6.22289,-2441.12177,-0.25663,-0.17995,-2441.15271,-0.24611,-0.16901,3193.583096044,-1514.0874,-0.19957,-0.14546
11482,11631,c1c(F)ccc(c12)C(F)=C3C(N2)=CC=CN3,ZFGMOTSCWOHHFD-UHFFFAOYSA-N,-3.922,351.39548,-32.8655,572.25654,6.54038,-3064.52316,-0.26432,-0.19749,-3064.55485,-0.25467,-0.18608,4219.386056836,-3065.7959,-0.19678,-0.13985
11483,11632,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,ZFHRKQDOGVIFEB-UHFFFAOYSA-N,-2.882,238.568,-13.65484,438.78862,5.44504,-1264.98224,-0.22376,-0.14897,-1264.9917,-0.21798,-0.14172,1679.20698512,-948.92909,-0.15304,-0.09851
11484,11633,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C(O)=CN3,ZFTFJEQNORKUHW-UHFFFAOYSA-N,-3.088,430.64683,-44.4701,725.92087,7.80147,-4311.33391,-0.28698,-0.21668,-4311.37818,-0.26474,-0.19386,6363.402958677,-1023.03208,-0.10583,-0.04136
11485,11634,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CC=C(N3)O,ZGDFTHOFRCPGTC-UHFFFAOYSA-N,-2.606,211.13001,-26.36279,395.19231,5.08725,-796.38466,-0.17274,-0.11035,-796.41112,-0.18139,-0.11752,1144.576839598,-1067.86415,-0.14778,-0.08028
11486,11635,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CC=CN3,ZGDPWGUNDIHEPO-UHFFFAOYSA-N,-3.132,330.89986,-70.76011,587.82053,6.66811,-1701.19901,-0.23395,-0.16697,-1701.26254,-0.2413,-0.17152,3290.551868487,-3689.21526,-0.22064,-0.15902
11487,11636,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CC=C(N3)C(=O)O,ZGUGUBSILNXTGG-UHFFFAOYSA-N,-1.824,221.31126,-14.98713,412.32695,5.22787,-967.52507,-0.2169,-0.1366,-967.53578,-0.21569,-0.13543,1258.928911862,-1514.11072,-0.17329,-0.12378
11488,11637,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,ZHFAIVQGVJDRTQ-UHFFFAOYSA-N,-0.854,229.70225,-13.94276,427.58726,5.35311,-1066.68484,-0.22279,-0.1441,-1066.69471,-0.21877,-0.139,1368.292200604,-760.52747,-0.14355,-0.08556
11489,11638,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)C(C(=O)O)=C(N3)C(=O)O,ZHLWVTKJVXUPAW-UHFFFAOYSA-N,-1.992,233.31663,-12.92567,429.9367,5.37239,-1165.82235,-0.22224,-0.14575,-1165.83057,-0.21745,-0.13989,1521.426710196,-793.3008,-0.10679,-0.04411
11490,11639,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,ZHWLTBSGMONPHL-UHFFFAOYSA-N,-0.977,309.40483,-62.35419,572.5669,6.54293,-1512.84117,-0.23166,-0.17203,-1512.89862,-0.24332,-0.16884,2729.928911534,-3065.79363,-0.20736,-0.13972
11491,11640,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,ZJQRFQRYRJQIMQ-UHFFFAOYSA-N,-2.667,231.39573,-36.92946,427.71793,5.35418,-792.12393,-0.16008,-0.08544,-792.16391,-0.17231,-0.09713,1251.823354777,-903.89354,-0.10557,-0.04546
11492,11641,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=C(N3)O,ZKIWTQIUGLBTMC-UHFFFAOYSA-N,-2.981,343.8706,-34.80412,633.91075,7.04636,-3064.52788,-0.25092,-0.19599,-3064.56146,-0.24421,-0.18047,4162.134162228,-1818.96082,-0.17171,-0.11161
11493,11642,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CC(F)=CN3,ZKSUQNKAOYASCT-UHFFFAOYSA-N,-4.568,235.1836,-13.45249,435.7561,5.42015,-1165.84101,-0.22481,-0.14637,-1165.85041,-0.21978,-0.13981,1513.80453761,-738.00177,-0.11081,-0.04659
11494,11643,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,ZKZCLYDRQXDTNS-UHFFFAOYSA-N,-0.75,276.74085,-33.42027,485.45767,5.82804,-1817.7281,-0.24162,-0.15717,-1817.75919,-0.2357,-0.15156,2174.465154207,-738.00512,-0.11471,-0.04442
11495,11644,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)C=C(N3)C(=O)O,ZLUQOADQTXYSJK-UHFFFAOYSA-N,-1.892,318.6843,-67.52291,559.61736,6.43665,-1512.84039,-0.23245,-0.15704,-1512.90238,-0.23706,-0.16083,2669.954204951,-872.72631,-0.11458,-0.04672
11496,11645,c1cccc(c12)C=C3C(N2)=C(C(=O)O)C=CN3,ZMCIGTMTMHWMBP-UHFFFAOYSA-N,-3.355,222.26689,-21.72727,414.45628,5.24535,-759.30351,-0.21936,-0.13905,-759.32272,-0.21826,-0.14057,1078.990212076,-968.71042,-0.14315,-0.07316
11497,11646,Nc1cc(N)cc(c12)C=C3C(N2)=CC(N)=C(N3)N,ZMEWLZCJUPYNQL-UHFFFAOYSA-N,-3.042,226.18012,-40.7011,424.88322,5.33092,-946.73164,-0.17716,-0.09944,-946.77208,-0.18845,-0.10951,1356.716938595,-3689.20884,-0.21213,-0.15196
11498,11647,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,ZMLMJWXBTKTXBK-UHFFFAOYSA-N,-1.133,215.78494,-35.78892,401.87811,5.14212,-871.54132,-0.18143,-0.10713,-871.57762,-0.18735,-0.1144,1263.642889649,-3689.21816,-0.21431,-0.15043
11499,11648,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CC(N)=C(N3)N,ZNBPVRBSTDZTQM-UHFFFAOYSA-N,-3.403,294.62753,-55.75252,525.79701,6.1591,-1324.45375,-0.22688,-0.15542,-1324.50453,-0.2328,-0.15713,2241.875011552,-968.71388,-0.14348,-0.07465
11500,11649,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,ZNRRYZLNWMXFLT-UHFFFAOYSA-N,-1.427,333.91038,-44.99985,586.88922,6.66047,-2441.14225,-0.26074,-0.18307,-2441.18903,-0.24518,-0.16213,2877.34319227,-872.72586,-0.10537,-0.04332
11501,11650,Nc1ccc(N)c(c12)C=C3C(N2)=CC(N)=CN3,ZOKAVVMLLLGZAE-UHFFFAOYSA-N,-3.136,247.92858,-35.53945,455.30665,5.5806,-947.69536,-0.22379,-0.14458,-947.72482,-0.22555,-0.14711,1388.241509193,-872.71949,-0.11525,-0.05366
11502,11651,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C=CN3,ZPIUKYDOQZWEEW-UHFFFAOYSA-N,-3.015,217.47807,-37.88072,406.52857,5.18029,-871.54634,-0.17613,-0.11331,-871.58615,-0.18691,-0.11597,1251.405947677,-793.29909,-0.10285,-0.04494
11503,11652,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CC=CN3,ZPUHXSMKKFMDRR-UHFFFAOYSA-N,-2.652,243.86261,-42.03171,447.34864,5.51529,-847.43855,-0.14509,-0.08241,-847.48219,-0.16031,-0.0956,1360.292133877,-1067.86114,-0.14678,-0.0761
11504,11653,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)C(F)=CN3,ZRGXGXCANLXVGT-UHFFFAOYSA-N,-4.657,221.17731,-40.72507,416.84154,5.26492,-871.56565,-0.17962,-0.10269,-871.60817,-0.19028,-0.11122,1218.661491627,-797.57115,-0.11364,-0.04418
11505,11654,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,ZSLOIRIMNLRQTQ-UHFFFAOYSA-N,-0.718,218.87248,-15.52997,412.18289,5.22669,-868.3909,-0.21853,-0.13598,-868.40276,-0.21629,-0.13323,1093.672805368,-671.2612,-0.13104,-0.05937
11506,11655,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,ZSLPREUIZSTZPR-UHFFFAOYSA-N,-0.756,265.76741,-44.61971,478.51823,5.77109,-1136.07273,-0.22834,-0.14924,-1136.11253,-0.232,-0.15252,1833.302652024,-3689.19364,-0.21457,-0.15254
11507,11656,c1c(F)ccc(c12)C(F)=C3C(N2)=CC(F)=C(F)N3,ZSWVLRZSXJHSDD-UHFFFAOYSA-N,-4.718,427.42033,-43.57435,720.27744,7.75515,-4311.34772,-0.28565,-0.21262,-4311.39206,-0.26442,-0.1907,6346.485961186,-738.00633,-0.11171,-0.03965
11508,11657,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)C=CN3,ZTYFFBBOHONIRE-UHFFFAOYSA-N,-2.785,218.41393,-15.41688,411.23891,5.21894,-868.37415,-0.21473,-0.1357,-868.3863,-0.21238,-0.13434,1100.912731063,-793.3025,-0.10903,-0.03986
11509,11658,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CC(O)=CN3,ZTYXHZHLQNYOKJ-UHFFFAOYSA-N,-2.752,244.83391,-38.55834,451.24791,5.54729,-847.4511,-0.14399,-0.07703,-847.49128,-0.16013,-0.09013,1362.650806144,-3689.20469,-0.21712,-0.15273
11510,11659,c1c(N)ccc(c12)C(N)=C3C(N2)=CC(N)=C(N3)N,ZUTYMCDZYZPWAV-UHFFFAOYSA-N,-3.135,299.61196,-58.2047,538.30217,6.26172,-1324.45911,-0.23104,-0.15463,-1324.51235,-0.23314,-0.15896,2188.725932339,-903.89726,-0.09747,-0.04552
11511,11660,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)C(F)=CN3,ZVACJLAAJBBKCA-UHFFFAOYSA-N,-4.797,318.35726,-65.88768,568.45171,6.50915,-1512.83814,-0.23425,-0.1571,-1512.89939,-0.23876,-0.15935,2692.136946442,-869.56199,-0.13897,-0.06824
11512,11661,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C=CN3,ZVJMMSJFFHPPLT-UHFFFAOYSA-N,-3.137,233.2226,-35.07389,430.66574,5.37837,-792.12821,-0.15107,-0.08818,-792.16422,-0.16545,-0.09926,1245.629205674,-793.30566,-0.10852,-0.03736
11513,11662,c1cccc(c12)C=C3C(N2)=CC=C(F)N3,ZVMFUAPWRDJWBG-UHFFFAOYSA-N,-3.525,236.46113,-11.63507,438.5206,5.44284,-1165.83809,-0.2279,-0.14715,-1165.84498,-0.22155,-0.13953,1492.907019153,-947.87431,-0.11399,-0.05388
11514,11663,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC=C(N3)S(=O)(=O)O,ZVNXEILSGAHJTB-UHFFFAOYSA-N,-0.726,318.39838,-66.29134,579.9463,6.60349,-1512.84055,-0.23442,-0.16254,-1512.90066,-0.239,-0.16573,2702.410037618,-1514.08364,-0.17679,-0.12343
11515,11664,Nc1cccc(c12)C=C3C(N2)=C(N)C=C(N3)N,ZWQPTZXQQMITNS-UHFFFAOYSA-N,-2.991,356.76293,-40.24315,606.38365,6.82045,-3064.54918,-0.26419,-0.19137,-3064.58853,-0.25394,-0.174,3999.619912542,-570.91965,-0.20572,-0.11978
11516,11665,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)C=CN3,ZXRBAEJHUGOZOO-UHFFFAOYSA-N,-3.463,331.89179,-72.05517,606.88146,6.82454,-1701.21882,-0.23622,-0.17676,-1701.28527,-0.24346,-0.17638,3267.666833338,-796.39073,-0.18548,-0.10718
11517,11666,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ZYFVCQNYWYRSSV-UHFFFAOYSA-N,-0.732,370.30571,-41.51948,604.08901,6.80162,-3687.91249,-0.27072,-0.2065,-3687.95362,-0.25769,-0.19138,5391.084368999,-769.25083,-0.21542,-0.12845
11518,11667,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)C(N)=C(N3)N,ZYTFFDKJILVFGK-UHFFFAOYSA-N,-3.351,222.99935,-14.7766,416.03978,5.25834,-967.5304,-0.22072,-0.13776,-967.54093,-0.21912,-0.13558,1243.346067523,-1512.86925,-0.23391,-0.15792
11519,11668,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CC=CN3,ZYZDQNPNAGJRLH-UHFFFAOYSA-N,-4.037,217.39592,-38.46288,406.09981,5.17677,-871.54506,-0.17366,-0.10635,-871.58505,-0.18189,-0.11321,1253.742076,-2441.16337,-0.2562,-0.17487
11520,11669,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)C=C(N3)N,ZZAZKPZGSYJYGC-UHFFFAOYSA-N,-3.129,220.26467,-39.70249,413.27982,5.23569,-871.55488,-0.17103,-0.10377,-871.59492,-0.18216,-0.11545,1243.940560065,-1324.46029,-0.22646,-0.15302
11521,11670,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)C(O)=C(N3)O,ZZBWRKDBOIKHQQ-UHFFFAOYSA-N,-2.96,228.00196,-14.19551,422.286,5.3096,-1066.67028,-0.22175,-0.1406,-1066.68016,-0.21887,-0.13741,1382.337369517,-868.39547,-0.21893,-0.13363
11522,11671,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CC=CN3,ZZEWUAARVRLPPK-UHFFFAOYSA-N,-1.939,221.47779,-39.6626,412.64213,5.23046,-946.70972,-0.17637,-0.10283,-946.75024,-0.18627,-0.10907,1392.475331334,-2441.14932,-0.25559,-0.17902
11523,11672,c1cncc(c12)cc3c(c2)cccn3,UWRGLMZRYNFMAB-UHFFFAOYSA-N,-2.704,285.82723,-36.34551,507.657,6.01022,-1817.72349,-0.24169,-0.16107,-1817.75763,-0.2329,-0.15274,2110.540803507,-3064.55836,-0.26333,-0.19623
11524,11673,Oc1cncc(c12)cc3c(c2)c(O)c(cn3)O,AABLZEIAUXHTIJ-UHFFFAOYSA-N,-3.135,332.53917,-42.19934,593.50201,6.71474,-2441.13718,-0.2575,-0.17505,-2441.17994,-0.24362,-0.16189,2892.189946988,-1265.00252,-0.2228,-0.14789
11525,11674,c1cnc(F)c(c12)cc3c(c2)ccc(n3)F,AAFBJHPWKPIEFW-UHFFFAOYSA-N,-3.617,232.73203,-39.3488,430.47995,5.37685,-792.12249,-0.15768,-0.087,-792.1639,-0.16924,-0.09853,1239.698201641,-4311.38006,-0.28545,-0.21484
11526,11675,O=C(O)c1c(C(=O)O)nc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(cn3)C(=O)O,AAXZOOBPXVXFSX-UHFFFAOYSA-N,-2.952,241.71151,-39.15968,444.36046,5.49076,-847.43417,-0.13743,-0.0825,-847.47563,-0.15193,-0.09558,1378.188723221,-796.39935,-0.17223,-0.10991
11527,11676,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2)c(ccn3)S(=O)(=O)O,ABISTNJRCMZLTA-UHFFFAOYSA-N,-1.202,226.69166,-45.02215,420.93027,5.29848,-1021.88122,-0.1687,-0.10394,-1021.92898,-0.17585,-0.10852,1519.982186162,-1701.23051,-0.23295,-0.16591
11528,11677,c1cnc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(ccn3)C(=O)O,ABPYWXFWWIUECO-UHFFFAOYSA-N,-2.784,221.35546,-39.47604,418.57767,5.27917,-871.57486,-0.17918,-0.10379,-871.61392,-0.19017,-0.11268,1226.39495281,-967.54063,-0.21615,-0.13583
11529,11678,Fc1cncc(c12)cc3c(c2)c(F)cc(n3)F,ABUHIHNYNUNJQR-UHFFFAOYSA-N,-3.743,228.5761,-13.37498,424.77359,5.33002,-1066.69035,-0.22056,-0.14319,-1066.69958,-0.21697,-0.13742,1374.39608726,-1066.70307,-0.22189,-0.14318
11530,11679,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)cc3c(c2S(=O)(=O)O)cccn3,ABYQMSADWNYSQM-UHFFFAOYSA-N,-1.101,326.80454,-44.59588,570.92103,6.52942,-2441.13843,-0.25691,-0.18031,-2441.18356,-0.24775,-0.16529,2950.640111229,-1165.84115,-0.22142,-0.145
11531,11680,c1cnc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(ccn3)S(=O)(=O)O,ACOQCMUTYKVGMR-UHFFFAOYSA-N,-0.717,239.14185,-33.22826,434.9104,5.41321,-947.68375,-0.22029,-0.15547,-947.71394,-0.22939,-0.15459,1467.282206489,-1512.86692,-0.23215,-0.17109
11532,11681,Fc1c(F)nc(F)c(c12)c(F)c3c(c2F)c(F)cc(n3)F,ACROWVOVUMGTEH-UHFFFAOYSA-N,-4.619,211.42024,-16.1696,399.06766,5.11906,-769.22097,-0.20976,-0.13081,-769.23426,-0.21054,-0.13183,993.882573139,-792.14076,-0.15991,-0.08525
11533,11682,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,ADNWREQAMVGYPH-UHFFFAOYSA-N,-0.729,231.64891,-46.54489,426.92064,5.34764,-1097.04552,-0.16266,-0.09875,-1097.09492,-0.17291,-0.10418,1674.17938159,-3064.56279,-0.25167,-0.19416
11534,11683,Oc1cncc(c12)c(O)c3c(c2O)cccn3,ADOHOPGSIWXFFL-UHFFFAOYSA-N,-2.99,222.538,-38.506,413.22509,5.23524,-946.724,-0.18096,-0.10245,-946.76493,-0.18985,-0.10745,1389.099792865,-1165.86088,-0.22392,-0.14537
11535,11684,O=C(O)c1cnc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(n3)C(=O)O,ADPYQHBGZBGKQN-UHFFFAOYSA-N,-2.138,309.23809,-31.61155,531.19607,6.2034,-2441.13746,-0.25404,-0.18041,-2441.16592,-0.24235,-0.16803,3063.079510836,-1817.75094,-0.24073,-0.15635
11536,11685,c1cncc(c12)c(F)c3c(c2F)c(F)cc(n3)F,ADUVRQGRNBTBEF-UHFFFAOYSA-N,-4.048,231.89276,-31.4439,426.93368,5.34775,-792.12835,-0.15283,-0.08844,-792.16045,-0.16333,-0.10082,1255.577921468,-1512.86696,-0.23178,-0.15636
11537,11686,Fc1c(F)ncc(c12)c(F)c3c(c2)c(F)cc(n3)F,AEJIGOSEEFVVDE-UHFFFAOYSA-N,-4.315,226.81166,-42.08669,420.19892,5.29248,-1021.87582,-0.16983,-0.10005,-1021.91814,-0.17595,-0.11002,1529.741557277,-759.31659,-0.21886,-0.13855
11538,11687,Fc1c(F)nc(F)c(c12)cc3c(c2F)c(F)c(F)cn3,AFHMAXWLIGLTAL-UHFFFAOYSA-N,-4.649,221.6234,-38.11927,412.90064,5.23258,-946.71648,-0.17218,-0.11009,-946.75598,-0.17743,-0.11403,1386.189234491,-946.74959,-0.17673,-0.09889
11539,11688,O=C(O)c1c(C(=O)O)ncc(c12)c(C(=O)O)c3c(c2C(=O)O)cc(cn3)C(=O)O,AFHRZKIIHXPBLA-UHFFFAOYSA-N,-2.914,209.88427,-30.30357,398.12095,5.11129,-721.23878,-0.19723,-0.11043,-721.2677,-0.20523,-0.11783,989.353526478,-871.55624,-0.18084,-0.10663
11540,11689,Nc1cncc(c12)cc3c(c2N)c(N)cc(n3)N,AGDBPTHLLLMPOS-UHFFFAOYSA-N,-3.67,228.46683,-12.85502,423.96228,5.32336,-1066.67958,-0.21971,-0.14313,-1066.68786,-0.21604,-0.13816,1373.639862052,-1324.47759,-0.22623,-0.15479
11541,11690,c1cncc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,AGPJLXCOLGZONV-UHFFFAOYSA-N,-1.043,222.74596,-37.50447,415.34227,5.25262,-946.72345,-0.17492,-0.10583,-946.76295,-0.18389,-0.11114,1379.141476689,-2441.16969,-0.25975,-0.1819
11542,11691,Fc1c(F)nc(F)c(c12)c(F)c3c(c2)c(F)cc(n3)F,AHWLBFRSUIVRET-UHFFFAOYSA-N,-4.766,233.74846,-34.11665,430.92371,5.38049,-792.13709,-0.14925,-0.08766,-792.17218,-0.16362,-0.09806,1249.088452198,-947.71238,-0.22314,-0.14411
11543,11692,O=S(=O)(O)c1cncc(c12)cc3c(c2)c(ccn3)S(=O)(=O)O,AHWSHUGUNNFAHH-UHFFFAOYSA-N,-1.82,221.69713,-34.13901,411.52319,5.22128,-736.82423,-0.16452,-0.09056,-736.85866,-0.1741,-0.09982,1129.925495691,-871.56421,-0.17567,-0.11262
11544,11693,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,AJJUMJDLNFWPGB-UHFFFAOYSA-N,-2.89,230.82942,-37.03267,425.8297,5.33869,-792.12345,-0.15992,-0.08838,-792.16238,-0.16914,-0.09939,1250.488873886,-847.45718,-0.14498,-0.08236
11545,11694,c1cnc(C(=O)O)c(c12)cc3c(c2)cccn3,AJSIXOHWCLHARX-UHFFFAOYSA-N,-3.253,362.74166,-44.94734,615.58623,6.89598,-3064.5379,-0.26667,-0.18529,-3064.58223,-0.25114,-0.17184,3980.785961504,-871.58218,-0.17935,-0.10229
11546,11695,c1c(O)nc(O)c(c12)cc3c(c2)c(O)c(O)c(n3)O,AKOXMVOWKHWQAN-UHFFFAOYSA-N,-2.913,216.15625,-34.70762,409.01439,5.20069,-796.40044,-0.18457,-0.10788,-796.43438,-0.19265,-0.11657,1097.25795784,-868.40482,-0.21799,-0.13533
11547,11696,Oc1cncc(c12)cc3c(c2O)c(O)c(cn3)O,AMBWXSPJPVAUEL-UHFFFAOYSA-N,-2.978,221.78691,-13.86281,413.04653,5.23378,-967.52628,-0.21805,-0.13815,-967.53566,-0.21649,-0.13554,1244.548639102,-1136.09205,-0.22759,-0.14865
11548,11697,O=C(O)c(c1)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(ccn3)C(=O)O,AMJYDDHOOAMVPB-UHFFFAOYSA-N,-3.196,221.16536,-35.3673,411.08916,5.21771,-946.71279,-0.17373,-0.10942,-946.74769,-0.1773,-0.11541,1389.064865686,-4311.39599,-0.28393,-0.21076
11549,11698,O=S(=O)(O)c(c1)ncc(c12)c(S(=O)(=O)O)c3c(c2)cc(cn3)S(=O)(=O)O,AMNXUQUOVQQYMZ-UHFFFAOYSA-N,-0.985,209.11691,-33.48749,394.75707,5.08368,-721.22092,-0.19174,-0.10973,-721.254,-0.20119,-0.11938,997.658962707,-868.38836,-0.21416,-0.13501
11550,11699,O=C(O)c1cncc(c12)cc3c(c2)cc(cn3)C(=O)O,ANOUNBCQYTWOIB-UHFFFAOYSA-N,-3.136,297.87978,-57.53351,529.14332,6.18656,-1324.46268,-0.22966,-0.15831,-1324.5143,-0.23402,-0.16112,2192.317044805,-847.46993,-0.14408,-0.07711
11551,11700,Oc1cnc(O)c(c12)c(O)c3c(c2)cc(cn3)O,AOMAWGVHJMOMFV-UHFFFAOYSA-N,-2.97,224.8894,-40.55657,414.97397,5.2496,-1021.87041,-0.17178,-0.0987,-1021.9134,-0.17873,-0.10705,1544.201271554,-1324.4845,-0.23022,-0.15401
11552,11701,Nc1c(N)ncc(c12)c(N)c3c(c2)cc(N)c(n3)N,AORJXOLTGFKARW-UHFFFAOYSA-N,-3.971,251.51929,-38.60957,463.67099,5.64924,-947.68733,-0.22035,-0.13938,-947.72243,-0.22351,-0.1436,1405.512692045,-1512.86625,-0.2334,-0.15629
11553,11702,c1c(O)nc(O)c(c12)cc3c(c2)cc(O)c(n3)O,AORWYSNBRKABCW-UHFFFAOYSA-N,-2.961,204.71667,-25.96958,388.80075,5.0348,-646.06487,-0.20135,-0.11592,-646.08889,-0.20591,-0.12226,869.405845815,-792.1448,-0.15093,-0.08804
11554,11703,c1c(F)ncc(c12)cc3c(c2)c(F)cc(n3)F,AOYWSNSPZBAKSV-UHFFFAOYSA-N,-3.936,209.75616,-16.57437,394.98146,5.08552,-769.2185,-0.20977,-0.12674,-769.23244,-0.21192,-0.12883,1011.417092411,-1165.85663,-0.22714,-0.14636
11555,11704,O=C(O)c1cncc(c12)cc3c(c2C(=O)O)cc(cn3)C(=O)O,APYMHTKKRCPWEL-UHFFFAOYSA-N,-2.996,319.63178,-66.78527,567.83713,6.50411,-1512.84408,-0.23583,-0.16217,-1512.90485,-0.24006,-0.16686,2668.74009602,-1512.86773,-0.23352,-0.16175
11556,11705,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,AQHSQFQWHIJFFL-UHFFFAOYSA-N,-0.723,426.3655,-50.12056,710.62521,7.67594,-4311.31818,-0.2839,-0.2187,-4311.36949,-0.26602,-0.19971,6472.63595459,-3064.58504,-0.2652,-0.1898
11557,11706,c1c(F)ncc(c12)c(F)c3c(c2)cc(F)cn3,ARUPKGRJUBOLPH-UHFFFAOYSA-N,-3.795,222.60004,-15.56568,415.55733,5.25438,-967.53695,-0.21972,-0.13555,-967.54911,-0.21781,-0.13339,1249.77557477,-1701.24952,-0.23579,-0.1757
11558,11707,c1c(N)nc(N)c(c12)c(N)c3c(c2)cc(N)c(n3)N,ASXOXTLBDINEFK-UHFFFAOYSA-N,-3.992,374.04998,-37.55226,620.14269,6.93337,-3687.91803,-0.27747,-0.21324,-3687.95548,-0.2652,-0.19644,5419.80467294,-3687.95262,-0.26917,-0.20504
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11561,11710,Nc1cnc(N)c(c12)c(N)c3c(c2)cc(cn3)N,ATRNLCZJVKHANE-UHFFFAOYSA-N,-3.67,374.50336,-50.77293,639.93928,7.09584,-3064.53466,-0.26843,-0.1912,-3064.58665,-0.25126,-0.17284,3896.855597152,-871.57214,-0.17053,-0.10332
11562,11711,Fc1c(F)nc(F)c(c12)cc3c(c2)c(F)c(F)c(n3)F,ATSKZRPKPVZJMG-UHFFFAOYSA-N,-4.888,220.16292,-35.01685,413.79308,5.2399,-871.56581,-0.18665,-0.10074,-871.59994,-0.19659,-0.11042,1237.313165284,-1066.68716,-0.22104,-0.13983
11563,11712,O=C(O)c(c1)ncc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(n3)C(=O)O,AUBJDEXROSQANM-UHFFFAOYSA-N,-2.962,262.63513,-44.83365,469.07143,5.69356,-1136.06257,-0.22221,-0.14734,-1136.10239,-0.22635,-0.15262,1871.361512147,-946.72687,-0.17583,-0.10225
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11567,11716,Fc1cncc(c12)c(F)c3c(c2)c(F)cc(n3)F,AWUFBJFJBFBTPS-UHFFFAOYSA-N,-4.068,252.10858,-43.50702,460.05239,5.61954,-902.74662,-0.13494,-0.07636,-902.79142,-0.15171,-0.08933,1502.850701771,-847.45244,-0.1372,-0.08233
11568,11717,c1cncc(c12)c(O)c3c(c2O)cc(O)c(n3)O,AXBMDFRQZUUCHZ-UHFFFAOYSA-N,-2.988,238.98908,-38.98504,436.33882,5.42493,-847.42668,-0.14261,-0.08059,-847.468,-0.15609,-0.09394,1395.560515157,-1021.9009,-0.16802,-0.10322
11569,11718,Oc1c(O)nc(O)c(c12)cc3c(c2)c(O)ccn3,AXIXVZARQDDIDP-UHFFFAOYSA-N,-2.963,213.85409,-32.74018,403.43019,5.15486,-796.39744,-0.17783,-0.1107,-796.4298,-0.18681,-0.11773,1121.658296968,-871.5921,-0.1788,-0.10328
11570,11719,Fc1cnc(F)c(c12)c(F)c3c(c2)c(F)c(F)cn3,AYDAHLXXULBDCK-UHFFFAOYSA-N,-4.218,249.83115,-46.13738,454.55934,5.57446,-902.73976,-0.14608,-0.07497,-902.78753,-0.16191,-0.08813,1517.149943639,-1066.70882,-0.21976,-0.14239
11571,11720,Oc1cncc(c12)cc3c(c2O)c(O)c(O)c(n3)O,AYFUTCNAJXYAJM-UHFFFAOYSA-N,-2.779,216.37332,-30.7072,405.87338,5.17491,-681.51246,-0.15111,-0.10532,-681.5407,-0.16041,-0.11441,996.21833033,-2441.16508,-0.25861,-0.1794
11572,11721,c1cncc(c12)cc3c(c2S(=O)(=O)O)ccc(n3)S(=O)(=O)O,AYUNPNLEIYSTRH-UHFFFAOYSA-N,-1.839,222.3313,-31.05391,412.54934,5.2297,-736.81619,-0.15751,-0.09634,-736.84658,-0.16635,-0.10683,1130.457004424,-947.69977,-0.22102,-0.15494
11573,11722,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2)cc(cn3)S(=O)(=O)O,AYZAUHYIRCRAOT-UHFFFAOYSA-N,-1.117,239.77161,-35.7036,436.49824,5.42624,-947.67669,-0.21801,-0.13955,-947.7081,-0.22366,-0.14487,1477.153601136,-769.23388,-0.20923,-0.13024
11574,11723,Nc1cncc(c12)cc3c(c2N)cc(N)c(n3)N,AZGGCNQENQSCQL-UHFFFAOYSA-N,-3.679,230.22083,-12.59079,428.77927,5.36289,-1066.69839,-0.2239,-0.14279,-1066.70659,-0.21812,-0.1372,1356.091925222,-1097.06582,-0.16212,-0.09804
11575,11724,c1c(N)nc(N)c(c12)c(N)c3c(c2N)cc(cn3)N,AZLCDUVYJUMTTL-UHFFFAOYSA-N,-4.001,211.52304,-15.37509,399.56193,5.12311,-769.21858,-0.21148,-0.13131,-769.23039,-0.2127,-0.13125,990.391531346,-946.74151,-0.18053,-0.10181
11576,11725,c1c(O)nc(O)c(c12)c(O)c3c(c2O)cc(O)c(n3)O,AZLISLLFHJNVSY-UHFFFAOYSA-N,-3.051,345.43004,-39.28463,588.54261,6.67404,-3064.52326,-0.26579,-0.19317,-3064.56115,-0.25233,-0.18211,4114.908558041,-2441.1654,-0.25296,-0.17919
11577,11726,c1c(O)nc(O)c(c12)cc3c(c2)c(O)cc(n3)O,AZQNNBMYRGCVLV-UHFFFAOYSA-N,-3.06,213.80089,-32.78104,401.43461,5.13848,-796.39416,-0.18501,-0.10754,-796.4277,-0.19313,-0.11343,1117.484220979,-792.14423,-0.15257,-0.08834
11578,11727,Fc1c(F)nc(F)c(c12)cc3c(c2F)ccc(n3)F,AZTCWYLUXJISCN-UHFFFAOYSA-N,-4.4,318.24902,-65.31099,562.40232,6.45951,-1512.84023,-0.23529,-0.16041,-1512.90005,-0.24021,-0.16295,2697.613197876,-1021.89346,-0.16918,-0.09961
11579,11728,O=S(=O)(O)c1cncc(c12)c(S(=O)(=O)O)c3c(c2)cc(cn3)S(=O)(=O)O,AZUSXHXHFLCOSB-UHFFFAOYSA-N,-1.126,321.51076,-34.55289,549.79262,6.35602,-2441.12841,-0.25499,-0.1778,-2441.16408,-0.2416,-0.16355,3103.585447306,-946.73559,-0.17144,-0.10938
11580,11729,c1cncc(c12)c(C(=O)O)c3c(c2C(=O)O)cccn3,BAXQTGSRUZMHLV-UHFFFAOYSA-N,-2.893,239.76226,-33.94592,438.1016,5.4394,-847.44205,-0.15136,-0.0775,-847.47757,-0.16367,-0.08941,1395.664002287,-721.25274,-0.19681,-0.11001
11581,11730,c1c(F)ncc(c12)c(F)c3c(c2)cccn3,BBDIFHSFFUZIMJ-UHFFFAOYSA-N,-3.61,217.2526,-14.59381,407.7246,5.1901,-868.37486,-0.21906,-0.13313,-868.38523,-0.21786,-0.13252,1108.143155057,-1066.69707,-0.21888,-0.1424
11582,11731,c1c(O)nc(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(n3)O,BBFFTUJEORANMW-UHFFFAOYSA-N,-2.869,259.92872,-45.36586,500.1071,5.94826,-1136.05696,-0.22625,-0.14702,-1136.09763,-0.23137,-0.15053,1901.119509666,-946.74147,-0.17452,-0.1051
11583,11732,c1cnc(O)c(c12)c(O)c3c(c2)c(O)c(O)c(n3)O,BBKBMLPGGAPENQ-UHFFFAOYSA-N,-2.771,270.12506,-45.79842,487.04388,5.84106,-1136.06637,-0.22348,-0.14608,-1136.1089,-0.22688,-0.1487,1822.91984853,-792.15396,-0.14908,-0.08751
11584,11733,O=S(=O)(O)c1cncc(c12)cc3c(c2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,BCOSCLWEMPNFGA-UHFFFAOYSA-N,-1.13,215.84579,-30.53339,403.46085,5.15511,-871.55671,-0.17662,-0.11185,-871.58632,-0.18046,-0.11736,1262.253119425,-736.83975,-0.1642,-0.09027
11585,11734,c1c(N)ncc(c12)c(N)c3c(c2N)c(N)ccn3,BCYOOOWPYHBPFB-UHFFFAOYSA-N,-3.7,248.55283,-43.36022,453.58292,5.56645,-902.72529,-0.14141,-0.08003,-902.77073,-0.15305,-0.0939,1519.231570597,-792.14055,-0.15956,-0.08804
11586,11735,Oc1c(O)nc(O)c(c12)cc3c(c2O)c(O)c(cn3)O,BEAJCLAQLNYTMA-UHFFFAOYSA-N,-2.984,225.05697,-15.01345,421.3586,5.30199,-967.53268,-0.21961,-0.1392,-967.54447,-0.21502,-0.13527,1223.289251156,-3064.57453,-0.26539,-0.18393
11587,11736,c1c(O)nc(O)c(c12)c(O)c3c(c2O)cc(cn3)O,BFBFCKHSQQGIDS-UHFFFAOYSA-N,-2.758,223.26429,-37.90939,417.20016,5.26786,-946.72315,-0.17576,-0.09617,-946.76168,-0.18685,-0.10599,1385.7396106,-796.41621,-0.18416,-0.10734
11588,11737,c1cncc(c12)cc3c(c2)c(O)cc(n3)O,BGLPUYZLVIXRNP-UHFFFAOYSA-N,-3.114,323.24916,-36.63131,564.98987,6.48074,-2441.14002,-0.25634,-0.1738,-2441.1751,-0.24136,-0.15935,2931.752696088,-967.54126,-0.21733,-0.13751
11589,11738,Fc1c(F)nc(F)c(c12)cc3c(c2F)cc(F)cn3,BGUMRYVACTUSEX-UHFFFAOYSA-N,-4.296,293.3621,-53.94152,519.48602,6.1073,-1324.46511,-0.23018,-0.17206,-1324.51424,-0.24052,-0.16896,2219.883978715,-946.72893,-0.17314,-0.10903
11590,11739,c1c(O)nc(O)c(c12)c(O)c3c(c2)c(O)c(cn3)O,BHBMGSHOUJZNBM-UHFFFAOYSA-N,-2.881,331.39243,-68.10937,585.96921,6.65292,-1701.20376,-0.23766,-0.17212,-1701.26418,-0.24315,-0.17367,3259.837966203,-721.23548,-0.19132,-0.10935
11591,11740,Nc1cnc(N)c(c12)c(N)c3c(c2)ccc(n3)N,BHBPQAOBDAKPBR-UHFFFAOYSA-N,-3.689,222.52956,-14.20835,414.58471,5.2464,-967.52026,-0.21586,-0.13973,-967.53033,-0.2134,-0.1363,1239.281637059,-1324.48727,-0.22894,-0.15759
11592,11741,c1cnc(N)c(c12)cc3c(c2N)c(N)ccn3,BHQXIWHFRSTVTI-UHFFFAOYSA-N,-3.388,388.81306,-36.80112,681.46853,7.43666,-3687.94513,-0.27737,-0.20293,-3687.98059,-0.25748,-0.18394,5085.037284386,-1021.88764,-0.17105,-0.09813
11593,11742,c1cnc(N)c(c12)cc3c(c2N)c(N)c(cn3)N,BHRGSPGTMYSMPN-UHFFFAOYSA-N,-3.693,226.13712,-14.89029,417.74728,5.27236,-1066.66309,-0.21605,-0.1421,-1066.67391,-0.21383,-0.13908,1400.182136007,-947.70526,-0.2198,-0.13891
11594,11743,c1cnc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,BJHWVXHAIGIBHE-UHFFFAOYSA-N,-0.988,223.77658,-13.80462,418.21321,5.27618,-967.52262,-0.22307,-0.13765,-967.53175,-0.22002,-0.13445,1232.185589237,-646.07551,-0.20094,-0.11554
11595,11744,c1c(O)nc(O)c(c12)cc3c(c2)cc(cn3)O,BJLIHHBLPXFGPE-UHFFFAOYSA-N,-3.045,227.70305,-30.84157,424.28737,5.32603,-736.83577,-0.15327,-0.092,-736.86722,-0.16582,-0.10465,1106.352908141,-769.23186,-0.2093,-0.12626
11596,11745,Fc1cnc(F)c(c12)cc3c(c2F)cc(F)cn3,BJRJYMVOKMJZQE-UHFFFAOYSA-N,-4.068,327.84854,-46.41923,571.26196,6.53222,-2441.12594,-0.25306,-0.1702,-2441.17198,-0.24384,-0.16259,2963.985638561,-1512.87177,-0.23495,-0.16137
11597,11746,c1c(O)ncc(c12)c(O)c3c(c2O)c(O)c(cn3)O,BKTRJZSUOWYEKA-UHFFFAOYSA-N,-2.788,356.31535,-45.60579,607.46009,6.82929,-3064.51943,-0.26192,-0.19201,-3064.5657,-0.25068,-0.1796,4075.223009053,-4311.36375,-0.28221,-0.21701
11598,11747,Oc1cncc(c12)cc3c(c2)c(O)ccn3,BKVJDLMUUPOFID-UHFFFAOYSA-N,-3.192,213.1287,-27.42417,398.25824,5.11241,-681.5071,-0.17254,-0.10538,-681.53421,-0.17871,-0.1129,1008.613531908,-967.55288,-0.21911,-0.13484
11599,11748,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2)c(C(=O)O)cc(n3)C(=O)O,BKWWQIOQWPIRIQ-UHFFFAOYSA-N,-3.107,220.78769,-41.79954,410.71118,5.21461,-946.71308,-0.17486,-0.10583,-946.75814,-0.18158,-0.10937,1392.899208596,-3687.95872,-0.27584,-0.21184
11600,11749,Oc1cncc(c12)c(O)c3c(c2O)c(O)c(O)c(n3)O,BLKIZLBHMJEBPR-UHFFFAOYSA-N,-3.04,316.88599,-63.36164,549.9412,6.35724,-1512.83949,-0.2311,-0.16049,-1512.89651,-0.23684,-0.16586,2711.807953125,-946.73518,-0.17422,-0.10133
11601,11750,O=C(O)c(c1)nc(C(=O)O)c(c12)cc3c(c2)cccn3,BLXDVDPWFJVNBS-UHFFFAOYSA-N,-3.089,221.54439,-14.11796,412.39119,5.2284,-967.53004,-0.21372,-0.13742,-967.54058,-0.21239,-0.13586,1260.479682314,-947.70129,-0.21968,-0.13812
11602,11751,c1cncc(c12)cc3c(c2)cc(cn3)O,BMMNBCSULVZTAT-UHFFFAOYSA-N,-2.622,222.04678,-14.11201,413.47775,5.23732,-967.51882,-0.22028,-0.13593,-967.52812,-0.2174,-0.13402,1249.50464974,-3064.56945,-0.26722,-0.18982
11603,11752,c1cnc(F)c(c12)c(F)c3c(c2)cccn3,BMYHGCWVDBWUJV-UHFFFAOYSA-N,-3.593,256.60988,-46.19207,462.58541,5.64033,-958.02905,-0.13539,-0.07555,-958.07664,-0.14854,-0.09033,1666.755375221,-871.58257,-0.18623,-0.10028
11604,11753,O=C(O)c(c1)nc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)cc(n3)C(=O)O,BOQPGEMEWREPJS-UHFFFAOYSA-N,-2.989,205.97578,-16.99812,391.17885,5.05431,-670.07448,-0.21172,-0.12498,-670.08831,-0.21365,-0.12663,869.859980983,-1136.08117,-0.22167,-0.14683
11605,11754,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,BOXVJRSMXHXXSV-UHFFFAOYSA-N,-0.751,376.02175,-92.92948,667.33245,7.32065,-2077.96736,-0.24136,-0.17299,-2078.05377,-0.24865,-0.17941,4412.403450873,-1021.90701,-0.16239,-0.10492
11606,11755,c1cnc(F)c(c12)c(F)c3c(c2)c(F)cc(n3)F,BPKGXTDJURYBBD-UHFFFAOYSA-N,-4.023,329.14461,-43.49551,586.9695,6.66113,-2441.14004,-0.25722,-0.18357,-2441.18433,-0.24555,-0.16472,2949.614852877,-871.58241,-0.17357,-0.1086
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11608,11757,Oc1c(O)ncc(c12)cc3c(c2)c(O)c(O)c(n3)O,BQKZPOOWNZUYQA-UHFFFAOYSA-N,-2.892,220.58199,-38.52343,415.39375,5.25304,-871.55987,-0.17796,-0.1061,-871.59806,-0.18833,-0.11565,1230.944819024,-902.76659,-0.13488,-0.07621
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11636,11785,c1cnc(O)c(c12)cc3c(c2O)c(O)c(O)c(n3)O,CHDCOBIQONERCW-UHFFFAOYSA-N,-2.771,379.56482,-40.96666,703.14126,7.61452,-3687.93056,-0.26459,-0.20832,-3687.97017,-0.2585,-0.18855,5243.239763189,-736.8527,-0.15315,-0.09199
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11640,11789,Fc1c(F)ncc(c12)cc3c(c2F)cc(F)cn3,CIZBGBSWAZZYLV-UHFFFAOYSA-N,-4.092,216.31074,-31.74216,410.86444,5.21587,-796.4165,-0.18276,-0.10911,-796.44606,-0.19134,-0.11599,1099.884959831,-946.73093,-0.17424,-0.10522
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11645,11794,c1cnc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(cn3)S(=O)(=O)O,CKISBKGINDOSBW-UHFFFAOYSA-N,-1.116,217.78756,-14.90745,409.52343,5.20486,-868.38945,-0.21551,-0.13622,-868.4007,-0.21378,-0.13389,1102.958304474,-670.08527,-0.2114,-0.1246
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11648,11797,c1cnc(O)c(c12)c(O)c3c(c2O)cc(O)c(n3)O,CLAZLUAGFLHWFY-UHFFFAOYSA-N,-2.813,248.81902,-36.35252,454.08535,5.57057,-902.73878,-0.14415,-0.07532,-902.77809,-0.15629,-0.08945,1523.575776114,-1512.85568,-0.23182,-0.15899
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11812,11961,Fc1c(F)nc(F)c(c12)cc3c(c2F)cccn3,GZKBZOROYOGQHD-UHFFFAOYSA-N,-4.022,211.35349,-31.09269,396.88806,5.10117,-796.39561,-0.18959,-0.10865,-796.42646,-0.19497,-0.11496,1133.90600442,-1512.86387,-0.23204,-0.15763
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11825,11974,c1c(F)nc(F)c(c12)c(F)c3c(c2)c(F)ccn3,HGYQQOVFXGEYMI-UHFFFAOYSA-N,-4.036,267.14691,-25.90029,484.71495,5.82194,-1817.72438,-0.24503,-0.16397,-1817.74654,-0.2398,-0.15669,2262.001563163,-847.45883,-0.14822,-0.07801
11826,11975,c1c(N)ncc(c12)cc3c(c2N)ccc(n3)N,HHBQYGJIICKFJC-UHFFFAOYSA-N,-3.2,262.92533,-42.8955,469.7781,5.69936,-1136.06751,-0.23026,-0.14929,-1136.10631,-0.23052,-0.14735,1874.121059642,-847.43143,-0.14318,-0.08403
11827,11976,O=S(=O)(O)c(c1)ncc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,HIAQMCIBKFNDJA-UHFFFAOYSA-N,-0.986,289.21031,-52.48612,509.05817,6.02172,-1324.45462,-0.22375,-0.16949,-1324.50285,-0.23409,-0.16784,2278.273675516,-1136.09432,-0.22422,-0.15724
11828,11977,c1cncc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(cn3)S(=O)(=O)O,HITGYBNSFRSKRA-UHFFFAOYSA-N,-1.265,224.33911,-14.27475,419.77544,5.289,-967.53715,-0.22109,-0.14046,-967.54739,-0.21814,-0.13595,1225.412111423,-3064.57942,-0.27126,-0.19233
11829,11978,Nc1cnc(N)c(c12)cc3c(c2)ccc(n3)N,HJXSXNBXDGIKON-UHFFFAOYSA-N,-3.205,222.63754,-14.51649,415.00637,5.24986,-967.52194,-0.21745,-0.13929,-967.5324,-0.21599,-0.13721,1246.494107383,-736.85047,-0.1572,-0.08861
11830,11979,Fc1c(F)ncc(c12)c(F)c3c(c2)c(F)c(F)c(n3)F,HKAOMTCRAWPEPH-UHFFFAOYSA-N,-4.783,343.23639,-76.64472,602.51139,6.78867,-1701.21754,-0.23648,-0.16061,-1701.28854,-0.24075,-0.16334,3174.338468943,-3064.5643,-0.26822,-0.19703
11831,11980,c1c(O)ncc(c12)c(O)c3c(c2)c(O)c(cn3)O,HKBUDNHRMQUCGU-UHFFFAOYSA-N,-3.0,368.79425,-38.36702,629.65601,7.01144,-3064.54475,-0.26889,-0.19098,-3064.58262,-0.24831,-0.17235,3914.054771111,-1512.87187,-0.23313,-0.1593
11832,11981,Nc1c(N)ncc(c12)c(N)c3c(c2)c(N)cc(n3)N,HKHGQSGNYNAONP-UHFFFAOYSA-N,-3.972,252.4961,-35.33679,466.50253,5.67248,-947.6993,-0.23142,-0.15052,-947.73083,-0.22511,-0.146,1361.455360264,-2441.16456,-0.25031,-0.16792
11833,11982,c1c(N)nc(N)c(c12)c(N)c3c(c2N)c(N)ccn3,HKYXSOFPAAXXMD-UHFFFAOYSA-N,-4.137,242.76229,-39.96892,444.77769,5.49419,-847.439,-0.14593,-0.08014,-847.48091,-0.16253,-0.0915,1372.894591072,-1817.7582,-0.24746,-0.16799
11834,11983,Nc1cncc(c12)c(N)c3c(c2N)c(N)c(cn3)N,HLCYEOHFNBMLFD-UHFFFAOYSA-N,-4.145,275.69873,-43.21376,500.90702,5.95483,-1136.08771,-0.23327,-0.16219,-1136.12563,-0.23006,-0.15834,1740.625302277,-736.83799,-0.16237,-0.08841
11835,11984,O=C(O)c1c(C(=O)O)ncc(c12)c(C(=O)O)c3c(c2)cccn3,HLFXWZVWMSUIEL-UHFFFAOYSA-N,-2.837,287.50658,-56.27385,554.49168,6.39459,-1324.44611,-0.23259,-0.15633,-1324.49683,-0.23608,-0.15954,2289.142133516,-1701.2488,-0.23778,-0.16865
11836,11985,O=S(=O)(O)c1cncc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,HLOJXKCUEXBAOO-UHFFFAOYSA-N,-0.989,267.47695,-42.14527,481.45502,5.79519,-1136.08591,-0.22567,-0.16331,-1136.12268,-0.23652,-0.15996,1790.612004608,-871.56801,-0.17871,-0.10125
11837,11986,c1c(N)nc(N)c(c12)cc3c(c2)c(N)ccn3,HLPNBQFDCCQQHK-UHFFFAOYSA-N,-3.194,224.66784,-33.82393,420.24119,5.29282,-736.82943,-0.15564,-0.09522,-736.86421,-0.16585,-0.10732,1118.741998977,-1324.47558,-0.22886,-0.15235
11838,11987,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cccn3,HMFVIECRYYFRBU-UHFFFAOYSA-N,-1.093,212.79953,-35.42694,399.13847,5.11964,-796.37746,-0.18194,-0.10739,-796.41317,-0.18901,-0.11684,1122.350005717,-1136.09022,-0.22663,-0.14693
11839,11988,O=C(O)c(c1)nc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,HMWKHRVIYMXTTF-UHFFFAOYSA-N,-2.895,214.55866,-28.551,400.59312,5.13157,-681.524,-0.16626,-0.09439,-681.55074,-0.17421,-0.10398,1005.770524157,-967.55421,-0.22101,-0.13629
11840,11989,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)cc3c(c2)c(ccn3)S(=O)(=O)O,HNBIPUMZYKGPNF-UHFFFAOYSA-N,-1.156,231.42493,-37.49592,427.18917,5.34984,-792.12195,-0.16455,-0.09167,-792.16069,-0.17149,-0.10327,1249.258728523,-736.83763,-0.16257,-0.09206
11841,11990,O=S(=O)(O)c(c1)ncc(c12)c(S(=O)(=O)O)c3c(c2)cccn3,HOHFCUASUWOTGZ-UHFFFAOYSA-N,-1.801,210.7389,-34.5313,395.03456,5.08596,-796.38183,-0.18187,-0.11105,-796.41683,-0.19148,-0.11591,1140.66308035,-792.16622,-0.14669,-0.08478
11842,11991,Nc1cncc(c12)cc3c(c2)c(N)cc(n3)N,HOQXXTKYUGYIQR-UHFFFAOYSA-N,-3.229,217.11775,-25.59655,407.89386,5.19149,-681.52568,-0.15907,-0.0969,-681.54827,-0.16851,-0.10787,995.543511913,-681.52842,-0.15796,-0.0995
11843,11992,O=C(O)c(c1)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)cc(n3)C(=O)O,HPHYFORGAJUDJL-UHFFFAOYSA-N,-2.171,315.00966,-64.88041,557.07757,6.41581,-1512.82975,-0.22893,-0.15686,-1512.88947,-0.23297,-0.16172,2742.958788267,-3064.5613,-0.25738,-0.18686
11844,11993,Oc1cnc(O)c(c12)cc3c(c2)cc(O)c(n3)O,HPMHAQVIRIRTPK-UHFFFAOYSA-N,-3.094,322.70797,-68.09862,567.1506,6.49848,-1512.83811,-0.23433,-0.15714,-1512.90137,-0.23634,-0.15796,2663.942722895,-868.39734,-0.21454,-0.1311
11845,11994,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2C(=O)O)ccc(n3)C(=O)O,HQNVSFDUYJYMED-UHFFFAOYSA-N,-3.054,241.47618,-42.94952,443.51745,5.48385,-847.43019,-0.14737,-0.08292,-847.47371,-0.15995,-0.09652,1371.724520081,-967.54645,-0.22014,-0.13897
11846,11995,O=C(O)c1cncc(c12)cc3c(c2C(=O)O)ccc(n3)C(=O)O,HQWQYXPSGREOAV-UHFFFAOYSA-N,-2.943,214.28844,-15.42668,399.78571,5.12495,-868.35931,-0.21016,-0.133,-868.37081,-0.2118,-0.13379,1139.032805897,-967.53541,-0.21813,-0.1349
11847,11996,c1cnc(F)c(c12)cc3c(c2F)cc(F)c(n3)F,HRBDNIXAFNYTJH-UHFFFAOYSA-N,-4.139,323.54005,-67.55511,577.33121,6.58203,-1512.8446,-0.23731,-0.1608,-1512.90571,-0.23984,-0.16348,2628.716047523,-1324.48206,-0.22953,-0.15109
11848,11997,c1cncc(c12)c(N)c3c(c2)c(N)c(cn3)N,HSCSUNUTVLMJAS-UHFFFAOYSA-N,-3.405,282.82768,-53.7113,508.65064,6.01838,-1324.43942,-0.2273,-0.15283,-1324.48755,-0.23312,-0.15751,2322.78629009,-847.46072,-0.14639,-0.07777
11849,11998,c1c(N)nc(N)c(c12)c(N)c3c(c2)ccc(n3)N,HSHDDDPCKNNZSD-UHFFFAOYSA-N,-3.695,219.22775,-32.77789,407.89111,5.19147,-946.72722,-0.17731,-0.10796,-946.76089,-0.1794,-0.11194,1404.80862576,-736.82857,-0.17227,-0.09992
11850,11999,c1c(N)ncc(c12)cc3c(c2N)cccn3,HTJKHWDODQSTGR-UHFFFAOYSA-N,-2.729,320.61056,-37.78734,558.6207,6.42847,-2441.12544,-0.25077,-0.17631,-2441.1651,-0.23913,-0.16343,3042.668294113,-3064.5522,-0.27085,-0.20481
11851,12000,c1cnc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,HTNZHSGWHFNUDK-UHFFFAOYSA-N,-1.074,223.66975,-32.67281,415.18072,5.25129,-736.81621,-0.13559,-0.09188,-736.8463,-0.14596,-0.10495,1125.438381477,-792.1628,-0.15498,-0.08099
11852,12001,c1cnc(F)c(c12)c(F)c3c(c2)ccc(n3)F,HTURXMJLXTZFDI-UHFFFAOYSA-N,-3.502,232.40602,-29.55239,429.32537,5.36737,-792.13529,-0.14632,-0.09234,-792.16447,-0.15698,-0.10278,1256.547039284,-868.39182,-0.21734,-0.13401
11853,12002,Fc1c(F)ncc(c12)cc3c(c2)cc(F)c(n3)F,HUKQELXIZDHUJS-UHFFFAOYSA-N,-4.266,218.92972,-39.83662,409.30308,5.20306,-871.54842,-0.17892,-0.10392,-871.59042,-0.18974,-0.11111,1241.918175806,-796.4106,-0.1891,-0.10812
11854,12003,c1cnc(F)c(c12)c(F)c3c(c2)c(F)c(F)cn3,HUPJYZGKEZGAEZ-UHFFFAOYSA-N,-4.036,214.16341,-16.13544,399.3222,5.12114,-868.36199,-0.2129,-0.13184,-868.37378,-0.214,-0.13248,1135.37795883,-868.38878,-0.21851,-0.13321
11855,12004,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2)c(C(=O)O)c(cn3)C(=O)O,HVSJROLSQWSXTO-UHFFFAOYSA-N,-2.706,228.43779,-41.85231,423.71027,5.32129,-1021.89246,-0.17345,-0.1007,-1021.93658,-0.18312,-0.10651,1514.057739417,-1701.22584,-0.23197,-0.16342
11856,12005,Nc1cnc(N)c(c12)c(N)c3c(c2)c(N)cc(n3)N,HWEMFAPNQXWEPB-UHFFFAOYSA-N,-4.006,314.93964,-65.81945,568.6912,6.51112,-1512.83288,-0.23279,-0.15839,-1512.89311,-0.23766,-0.16171,2725.775341435,-3687.98496,-0.27714,-0.20231
11857,12006,Nc1cncc(c12)cc3c(c2)c(N)c(cn3)N,HWMHWYVTEYDQDI-UHFFFAOYSA-N,-3.263,307.56285,-63.27327,592.57771,6.70715,-1512.82271,-0.22859,-0.15672,-1512.88063,-0.23484,-0.16233,2781.195801419,-1136.09845,-0.22796,-0.14702
11858,12007,O=S(=O)(O)c1cncc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(ccn3)S(=O)(=O)O,HYDNQHVLLMTYPY-UHFFFAOYSA-N,-0.854,227.32989,-13.96966,421.00545,5.29909,-1066.66613,-0.22203,-0.13998,-1066.67536,-0.2181,-0.13614,1385.023103979,-1817.74337,-0.24232,-0.16248
11859,12008,c1cnc(N)c(c12)c(N)c3c(c2)c(N)cc(n3)N,HYPCZPIGICSOIC-UHFFFAOYSA-N,-3.689,235.25494,-47.84298,436.95564,5.42999,-792.12841,-0.13796,-0.08166,-792.17616,-0.15575,-0.09572,1233.019241127,-1324.48844,-0.22838,-0.16779
11860,12009,Fc1cnc(F)c(c12)cc3c(c2)cc(F)cn3,HYXSMGKCSHYLHF-UHFFFAOYSA-N,-3.754,223.20305,-35.57859,413.43534,5.23697,-736.80771,-0.1381,-0.09026,-736.8417,-0.14859,-0.10215,1124.452097499,-4934.78127,-0.29169,-0.2258
11861,12010,c1cnc(O)c(c12)cc3c(c2O)c(O)ccn3,HZDUIKZUBOKJER-UHFFFAOYSA-N,-3.213,211.79147,-15.5588,399.79921,5.12506,-769.21611,-0.21392,-0.13044,-769.22763,-0.21466,-0.13074,981.323991812,-847.43817,-0.14176,-0.08981
11862,12011,Fc1cncc(c12)cc3c(c2)cc(F)c(n3)F,HZYIKZLFLWDVCQ-UHFFFAOYSA-N,-3.8,235.49029,-40.92425,437.37948,5.43347,-792.13013,-0.1522,-0.08735,-792.17328,-0.16547,-0.10159,1224.380910278,-902.77225,-0.14306,-0.07216
11863,12012,O=C(O)c1cnc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)c(cn3)C(=O)O,IALJPPFFFFHIAW-UHFFFAOYSA-N,-2.134,218.46789,-39.66285,404.5877,5.16436,-946.70695,-0.16541,-0.11247,-946.75,-0.17753,-0.11158,1418.819981659,-1136.09996,-0.22527,-0.15089
11864,12013,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,IBCVDNDMHCMOFS-UHFFFAOYSA-N,-0.707,311.85942,-64.79811,567.11357,6.49817,-1512.8286,-0.23177,-0.16117,-1512.88731,-0.23623,-0.16603,2739.50507211,-1324.49242,-0.23068,-0.15961
11865,12014,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2)cc(cn3)C(=O)O,IBFOWYGFAHCRID-UHFFFAOYSA-N,-2.887,233.20348,-13.97507,429.71683,5.37059,-1165.82623,-0.22237,-0.14437,-1165.83602,-0.21761,-0.13865,1526.110284377,-967.53643,-0.21688,-0.13933
11866,12015,c1cncc(c12)c(S(=O)(=O)O)c3c(c2)ccc(n3)S(=O)(=O)O,ICIDCQHRFSXODK-UHFFFAOYSA-N,-1.713,231.89581,-32.6696,426.18215,5.34158,-792.12944,-0.15607,-0.08826,-792.16338,-0.16743,-0.10066,1259.036489979,-1817.74648,-0.24404,-0.16321
11867,12016,O=C(O)c(c1)ncc(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)c(n3)C(=O)O,IDISBNGSHOTTSJ-UHFFFAOYSA-N,-3.092,255.36833,-41.86398,460.69905,5.62485,-958.03271,-0.13758,-0.07076,-958.07665,-0.15067,-0.08411,1678.381870258,-1136.08704,-0.22955,-0.14869
11868,12017,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,IEFJYAYNAPBYAC-UHFFFAOYSA-N,-0.769,293.85354,-54.36902,519.51077,6.10751,-1324.45281,-0.22817,-0.15435,-1324.50099,-0.23184,-0.15918,2251.054388218,-1324.4774,-0.22449,-0.16871
11869,12018,Nc1c(N)ncc(c12)c(N)c3c(c2N)cc(cn3)N,IFIWMJVRNRHAIB-UHFFFAOYSA-N,-4.1,339.88525,-75.07093,604.11916,6.80187,-1701.2156,-0.23622,-0.16099,-1701.28503,-0.2423,-0.16495,3214.782772227,-967.55293,-0.22038,-0.13975
11870,12019,c1c(N)nc(N)c(c12)c(N)c3c(c2)c(N)c(N)c(n3)N,IFNZCGCUWDYZCE-UHFFFAOYSA-N,-3.949,334.78704,-40.56161,599.03539,6.76015,-2441.13995,-0.25881,-0.17736,-2441.18084,-0.24212,-0.16209,2902.528758636,-967.53853,-0.21668,-0.13851
11871,12020,O=C(O)c1cncc(c12)cc3c(c2)c(C(=O)O)cc(n3)C(=O)O,IFSDCGZRWXHWPB-UHFFFAOYSA-N,-2.993,395.76445,-47.80378,649.86599,7.1773,-3687.93337,-0.2731,-0.20212,-3687.97976,-0.25919,-0.18709,5159.944381384,-1701.24986,-0.2357,-0.15968
11872,12021,O=C(O)c(c1)nc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)cc(n3)C(=O)O,IGGNOHXHWGRZBO-UHFFFAOYSA-N,-2.702,322.93544,-34.60094,565.39412,6.48406,-2441.14078,-0.25312,-0.1792,-2441.17295,-0.23856,-0.1648,2928.458761455,-3064.5807,-0.26746,-0.1895
11873,12022,Fc1c(F)ncc(c12)c(F)c3c(c2)cc(F)cn3,IGGROKWYAKWJGM-UHFFFAOYSA-N,-4.098,212.32764,-23.71313,399.425,5.12199,-796.41192,-0.18181,-0.11574,-796.43501,-0.18788,-0.11748,1130.365860006,-947.71674,-0.23076,-0.14996
11874,12023,O=S(=O)(O)c1cncc(c12)cc3c(c2S(=O)(=O)O)cccn3,IGKBTBTWASZJGF-UHFFFAOYSA-N,-1.169,234.60936,-13.36717,433.2664,5.39972,-1165.82783,-0.2267,-0.14401,-1165.83668,-0.22151,-0.13849,1517.362759483,-847.45757,-0.14586,-0.08007
11875,12024,O=C(O)c1c(C(=O)O)ncc(c12)cc3c(c2C(=O)O)cccn3,IHUVGBUESUNETB-UHFFFAOYSA-N,-2.762,221.16857,-36.01851,416.85325,5.26502,-871.56907,-0.17176,-0.10652,-871.60377,-0.18107,-0.11545,1231.527890639,-1136.10855,-0.23371,-0.16151
11876,12025,c1cncc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)c(C(=O)O)c(n3)C(=O)O,IJGOYTHHSXHOND-UHFFFAOYSA-N,-3.115,386.70076,-44.4808,662.20759,7.27859,-3687.9143,-0.27458,-0.2054,-3687.95867,-0.25882,-0.19198,5267.103729955,-1324.47064,-0.23171,-0.15556
11877,12026,Fc1c(F)ncc(c12)cc3c(c2)c(F)cc(n3)F,IJOWBMOLIFWTCO-UHFFFAOYSA-N,-4.147,384.07337,-38.66754,664.24908,7.29534,-3687.93393,-0.27478,-0.20379,-3687.97211,-0.25978,-0.18671,5283.359804011,-1136.10507,-0.22615,-0.16269
11878,12027,Fc1c(F)ncc(c12)c(F)c3c(c2)c(F)ccn3,IJPQBSBQQNREFB-UHFFFAOYSA-N,-4.037,401.47016,-39.49071,694.71485,7.54537,-3687.95539,-0.28109,-0.20169,-3687.99391,-0.2583,-0.1799,4967.637264531,-736.84516,-0.15539,-0.09512
11879,12028,O=C(O)c1c(C(=O)O)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)cc(C(=O)O)c(n3)C(=O)O,IJSYMEYYAMILER-UHFFFAOYSA-N,-2.412,288.28054,-38.71832,515.31792,6.0731,-1817.73045,-0.24132,-0.15575,-1817.76736,-0.23386,-0.14874,2062.942723233,-796.3923,-0.18135,-0.10698
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11984,12133,O=C(O)c(c1)ncc(c12)cc3c(c2C(=O)O)c(ccn3)C(=O)O,KEDVSKNECPYSDB-UHFFFAOYSA-N,-3.003,368.30429,-45.51738,625.31451,6.97581,-3064.53531,-0.26923,-0.19533,-3064.58102,-0.25355,-0.17757,3977.72553122,-681.54739,-0.16785,-0.09548
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11986,12135,Nc1c(N)nc(N)c(c12)c(N)c3c(c2)cc(cn3)N,KEJQPOWRHWVHPX-UHFFFAOYSA-N,-3.995,238.19739,-32.78111,435.98586,5.42204,-847.43012,-0.15352,-0.08259,-847.4639,-0.16325,-0.09366,1397.050241091,-3064.56321,-0.2628,-0.18979
11987,12136,Nc1cnc(N)c(c12)cc3c(c2)c(N)c(cn3)N,KFVOPTOYALIAOW-UHFFFAOYSA-N,-3.706,215.52133,-16.16312,403.06488,5.15186,-868.37385,-0.21433,-0.13066,-868.38658,-0.21496,-0.13157,1130.850984006,-1165.8303,-0.22206,-0.14306
11988,12137,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KGDQMGOKFDBSAJ-UHFFFAOYSA-N,-0.82,218.23971,-35.51359,408.67244,5.19788,-871.5482,-0.17129,-0.11108,-871.5832,-0.17807,-0.1178,1244.227884012,-1512.86539,-0.23259,-0.15898
11989,12138,c1c(N)ncc(c12)cc3c(c2N)c(N)cc(n3)N,KGQDXUULDJURPA-UHFFFAOYSA-N,-3.699,218.60901,-15.10841,411.12409,5.218,-868.38264,-0.21664,-0.13614,-868.39443,-0.21513,-0.13275,1097.867922622,-967.53905,-0.2149,-0.13611
11990,12139,Nc1c(N)nc(N)c(c12)c(N)c3c(c2)c(N)cc(n3)N,KJCIJMPMYCYYJR-UHFFFAOYSA-N,-4.047,214.64485,-34.37061,404.04438,5.1599,-796.38953,-0.18011,-0.10905,-796.42317,-0.1898,-0.11896,1114.801934649,-736.83741,-0.15125,-0.09603
11991,12140,c1c(O)nc(O)c(c12)cc3c(c2O)c(O)c(cn3)O,KJQCAYBDAOGMFI-UHFFFAOYSA-N,-2.874,222.98096,-37.9512,415.62243,5.25492,-946.7178,-0.16805,-0.11034,-946.75676,-0.1782,-0.11417,1380.208405039,-3064.57815,-0.27099,-0.19604
11992,12141,c1cnc(N)c(c12)cc3c(c2)ccc(n3)N,KKDQASGDAYTILK-UHFFFAOYSA-N,-2.651,245.55186,-35.38719,449.55767,5.53342,-947.68899,-0.22344,-0.14498,-947.71937,-0.22545,-0.14807,1422.771398434,-871.56184,-0.17612,-0.10201
11993,12142,O=C(O)c1c(C(=O)O)ncc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)cc(n3)C(=O)O,KKTHZNTWMCSMIC-UHFFFAOYSA-N,-2.976,216.06929,-33.34106,402.53642,5.14752,-871.55773,-0.18172,-0.10946,-871.59136,-0.18508,-0.11477,1265.880413999,-868.39393,-0.21209,-0.13211
11994,12143,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cccn3,KLNOCBXYMWYWCB-UHFFFAOYSA-N,-1.073,270.23299,-40.8911,490.53978,5.86975,-1136.07875,-0.23396,-0.15708,-1136.11521,-0.23161,-0.15703,1791.351218386,-736.85262,-0.16117,-0.08534
11995,12144,Fc1cncc(c12)c(F)c3c(c2F)c(F)c(F)c(n3)F,KLZYYTFABAKELP-UHFFFAOYSA-N,-4.653,230.47061,-12.96561,428.93695,5.36419,-1066.6779,-0.22471,-0.1436,-1066.68648,-0.21944,-0.13751,1355.223655252,-1194.33411,-0.21977,-0.14044
11996,12145,O=C(O)c(c1)nc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)c(cn3)C(=O)O,KMAYRVSSTDIEOS-UHFFFAOYSA-N,-2.929,263.03132,-39.71548,471.87459,5.71657,-1136.07004,-0.2303,-0.15364,-1136.10587,-0.23083,-0.1552,1850.711724975,-1066.70336,-0.21893,-0.14268
11997,12146,c1cnc(F)c(c12)c(F)c3c(c2F)cc(F)cn3,KNSKTJDNYTWPSU-UHFFFAOYSA-N,-4.073,222.03645,-32.75992,411.88179,5.22422,-736.81012,-0.16756,-0.09844,-736.84388,-0.17328,-0.10837,1125.487859228,-1324.48812,-0.22893,-0.16822
11998,12147,c1cnc(N)c(c12)c(N)c3c(c2N)cccn3,KNZDJNFVJAHGOY-UHFFFAOYSA-N,-3.386,224.90572,-35.86661,419.41544,5.28605,-736.82276,-0.1668,-0.09375,-736.8601,-0.1764,-0.10467,1111.26206291,-958.06863,-0.13522,-0.07147
11999,12148,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)c(S(=O)(=O)O)c3c(c2)c(ccn3)S(=O)(=O)O,KOGZMVLFRQWEJK-UHFFFAOYSA-N,-0.867,215.75951,-34.89379,402.58533,5.14792,-871.5476,-0.17826,-0.11306,-871.58442,-0.18298,-0.11573,1262.283407884,-1165.84711,-0.22096,-0.14226
12000,12149,Oc1cnc(O)c(c12)cc3c(c2O)cc(cn3)O,KOOGSBXCJPKYSM-UHFFFAOYSA-N,-2.966,242.28393,-38.44205,445.00635,5.49606,-847.44398,-0.13648,-0.08305,-847.48461,-0.1511,-0.09526,1380.69902861,-3687.98669,-0.2819,-0.20626
12001,12150,c1c(F)nc(F)c(c12)c(F)c3c(c2)cccn3,KOUBKIKCVFMXJS-UHFFFAOYSA-N,-3.523,298.36261,-55.65535,537.40971,6.2544,-1324.45899,-0.23029,-0.15636,-1324.5085,-0.23272,-0.15985,2171.767678075,-759.31488,-0.21402,-0.13228
12002,12151,c1cnc(N)c(c12)cc3c(c2)c(N)cc(n3)N,KPHNCIYJXZUREI-UHFFFAOYSA-N,-3.194,402.0074,-48.00305,662.53768,7.2813,-3687.9263,-0.27912,-0.21101,-3687.97481,-0.2626,-0.19135,5145.466142411,-796.40772,-0.18705,-0.10546
12003,12152,c1cncc(c12)cc3c(c2)c(ccn3)S(=O)(=O)O,KQBUAUMMLHDRNA-UHFFFAOYSA-N,-2.949,338.19039,-75.98068,619.83856,6.93087,-1701.21421,-0.23709,-0.16789,-1701.28369,-0.24134,-0.17024,3229.798560173,-1021.88894,-0.16565,-0.10128
12004,12153,c1c(F)ncc(c12)c(F)c3c(c2F)c(F)cc(n3)F,KQFZTOVNQIIKGO-UHFFFAOYSA-N,-4.307,215.55432,-14.87452,403.30846,5.15386,-868.36748,-0.21149,-0.13483,-868.37847,-0.21183,-0.13383,1126.560693277,-769.23446,-0.21565,-0.12827
12005,12154,O=C(O)c1c(C(=O)O)ncc(c12)c(C(=O)O)c3c(c2)ccc(n3)C(=O)O,KQJNQAPFAQVVMX-UHFFFAOYSA-N,-3.054,227.09648,-14.20821,420.8363,5.29771,-1066.68555,-0.22255,-0.14058,-1066.69533,-0.21954,-0.13645,1384.572579484,-792.13602,-0.15401,-0.09089
12006,12155,Nc1c(N)nc(N)c(c12)c(N)c3c(c2)c(N)c(N)c(n3)N,KQKWSDOXAJLHQJ-UHFFFAOYSA-N,-4.053,267.96463,-41.70104,479.29334,5.77745,-1136.08358,-0.22495,-0.16412,-1136.12006,-0.23509,-0.16231,1804.882951884,-1512.84889,-0.23787,-0.1747
12007,12156,Fc1cnc(F)c(c12)c(F)c3c(c2F)c(F)cc(n3)F,KRAOKRNXKPJJES-UHFFFAOYSA-N,-4.598,202.90391,-16.65112,384.23844,4.99736,-646.07554,-0.1923,-0.11771,-646.08977,-0.19776,-0.12181,891.805859714,-3064.56591,-0.25864,-0.1924
12008,12157,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cc(S(=O)(=O)O)c(n3)S(=O)(=O)O,KRBLRLOTAJCTCH-UHFFFAOYSA-N,-0.769,309.6625,-63.53816,573.57928,6.55123,-1512.8397,-0.23071,-0.17265,-1512.89771,-0.24277,-0.16982,2728.345017131,-1066.70847,-0.22334,-0.14239
12009,12158,O=C(O)c1cncc(c12)cc3c(c2)cccn3,KRFOKUAENCDTBB-UHFFFAOYSA-N,-3.267,245.077,-45.41289,453.41182,5.56505,-847.44499,-0.1491,-0.07869,-847.49245,-0.16488,-0.09407,1351.078676917,-1066.69818,-0.2219,-0.13964
12010,12159,c1cnc(O)c(c12)cc3c(c2)c(O)c(cn3)O,KRNACDIIHFZUEX-UHFFFAOYSA-N,-2.989,212.92573,-28.10896,397.81615,5.10878,-681.51163,-0.17639,-0.10257,-681.54036,-0.1823,-0.1103,1008.803049426,-4311.35244,-0.28044,-0.21397
12011,12160,Oc1cnc(O)c(c12)c(O)c3c(c2O)cc(O)c(n3)O,KSANHAHUQOOHQD-UHFFFAOYSA-N,-2.918,217.68086,-14.41832,408.7425,5.19845,-868.37905,-0.21459,-0.13599,-868.3894,-0.21282,-0.13451,1102.340657493,-2441.14899,-0.25231,-0.18272
12012,12161,c1cncc(c12)cc3c(c2)cc(F)c(n3)F,KTVBDIKSCOTLOO-UHFFFAOYSA-N,-3.743,224.63829,-28.02642,418.35461,5.27734,-736.82986,-0.16293,-0.09193,-736.8579,-0.17467,-0.10127,1120.223089282,-1066.69759,-0.21758,-0.13981
12013,12162,c1c(N)ncc(c12)cc3c(c2N)c(N)c(cn3)N,KUTKKKZNOAUOLK-UHFFFAOYSA-N,-3.685,210.06599,-16.64601,395.37848,5.08878,-769.21484,-0.21139,-0.12813,-769.22764,-0.21359,-0.13088,1003.556549513,-1021.90072,-0.16347,-0.10345
12014,12163,O=C(O)c1c(C(=O)O)ncc(c12)c(C(=O)O)c3c(c2C(=O)O)c(ccn3)C(=O)O,KWOXICKMLUMJLC-UHFFFAOYSA-N,-2.719,312.54743,-34.81721,555.68319,6.40437,-2441.12711,-0.25454,-0.17746,-2441.15952,-0.24577,-0.16852,3095.198871579,-1165.8592,-0.22297,-0.14531
12015,12164,c1cnc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KWSOBWJOWDWVFR-UHFFFAOYSA-N,-0.861,335.65352,-73.20906,648.65888,7.1674,-1701.20941,-0.23707,-0.16476,-1701.27573,-0.24167,-0.16795,3250.761016582,-1021.90199,-0.166,-0.09631
12016,12165,Fc1c(F)nc(F)c(c12)cc3c(c2)cc(F)c(n3)F,KXLAMRCGLGERSL-UHFFFAOYSA-N,-4.484,283.2879,-52.99327,530.26192,6.19574,-1324.44805,-0.22742,-0.16347,-1324.49787,-0.23886,-0.16219,2314.556045202,-3064.56852,-0.26609,-0.18937
12017,12166,Fc1cnc(F)c(c12)c(F)c3c(c2)cc(F)c(n3)F,KXNNCQJCEYBRMG-UHFFFAOYSA-N,-4.335,223.89659,-13.8994,418.15066,5.27567,-967.51872,-0.21977,-0.14015,-967.52833,-0.21687,-0.13645,1228.354488114,-4311.35398,-0.28167,-0.21549
12018,12167,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,KYGRXGCOERQMEZ-UHFFFAOYSA-N,-0.725,387.08121,-47.43321,646.77218,7.15191,-3687.91687,-0.27584,-0.20898,-3687.96516,-0.26013,-0.19098,5269.923977243,-946.72331,-0.17148,-0.10559
12019,12168,c1cncc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,KYHKKNUZJSUMJM-UHFFFAOYSA-N,-1.204,259.30565,-41.99725,481.97569,5.79946,-1136.06317,-0.2243,-0.16661,-1136.10125,-0.23344,-0.16391,1887.821282175,-3064.57898,-0.26361,-0.18873
12020,12169,Fc1cnc(F)c(c12)c(F)c3c(c2F)ccc(n3)F,KZAJAOMJGCWEOM-UHFFFAOYSA-N,-4.187,244.96834,-34.85748,444.89624,5.49516,-947.68869,-0.21866,-0.14225,-947.71833,-0.2241,-0.14737,1427.572711408,-902.74974,-0.13316,-0.08036
12021,12170,Oc1c(O)nc(O)c(c12)c(O)c3c(c2)cc(O)c(n3)O,KZFFEALBSAULHJ-UHFFFAOYSA-N,-3.027,290.56246,-54.0759,529.54072,6.18982,-1324.45404,-0.23254,-0.1599,-1324.50197,-0.23594,-0.16318,2246.157634377,-1165.84576,-0.22064,-0.14588
12022,12171,Fc1c(F)nc(F)c(c12)cc3c(c2F)c(F)cc(n3)F,KZVVWBFMUOEEMA-UHFFFAOYSA-N,-4.746,229.73518,-13.49958,427.26883,5.3505,-1066.68386,-0.22042,-0.14395,-1066.69324,-0.21522,-0.13914,1365.952524051,-2441.16002,-0.2551,-0.17219
12023,12172,Oc1c(O)nc(O)c(c12)cc3c(c2)c(O)c(O)c(n3)O,KZZLYGJBBKARQW-UHFFFAOYSA-N,-3.119,244.00475,-36.29206,445.32666,5.49869,-947.67129,-0.21516,-0.13393,-947.70526,-0.22076,-0.13953,1480.294119404,-1136.08538,-0.22667,-0.1631
12024,12173,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(ccn3)S(=O)(=O)O,LABSIDIEQFCUHH-UHFFFAOYSA-N,-0.866,225.16201,-37.23142,419.53537,5.28703,-736.82459,-0.1691,-0.0948,-736.86132,-0.17917,-0.10559,1109.389016244,-681.52411,-0.17297,-0.10058
12025,12174,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(n3)S(=O)(=O)O,LAESERNINMJNIE-UHFFFAOYSA-N,-0.766,288.74514,-54.95117,539.08813,6.26817,-1324.45341,-0.22945,-0.15962,-1324.50544,-0.23676,-0.15945,2301.766058489,-3064.5708,-0.26786,-0.19401
12026,12175,Oc1cnc(O)c(c12)c(O)c3c(c2)c(O)c(cn3)O,LAIVOHVGBFRBJK-UHFFFAOYSA-N,-2.757,224.83269,-15.64577,414.50444,5.24574,-1066.66457,-0.2164,-0.13847,-1066.67621,-0.21529,-0.13646,1411.8386551,-868.38988,-0.21268,-0.1339
12027,12176,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)c(cn3)S(=O)(=O)O,LBFCJYUVJXNBJZ-UHFFFAOYSA-N,-0.908,214.20307,-31.12444,401.94868,5.1427,-796.39717,-0.1832,-0.10976,-796.42811,-0.19179,-0.11579,1120.42536684,-847.4481,-0.15319,-0.08228
12028,12177,Nc1c(N)ncc(c12)c(N)c3c(c2N)cc(N)c(n3)N,LBLGEPRTSWTHLJ-UHFFFAOYSA-N,-3.995,282.72206,-37.30031,499.5692,5.94385,-1817.72196,-0.23972,-0.15824,-1817.75712,-0.23367,-0.15316,2139.968626199,-868.38833,-0.2138,-0.13007
12029,12178,Fc1c(F)ncc(c12)c(F)c3c(c2F)c(F)cc(n3)F,LBUSTTWGRQBKCV-UHFFFAOYSA-N,-4.695,228.47051,-14.57093,424.27124,5.3259,-1066.68691,-0.22289,-0.1406,-1066.6975,-0.22009,-0.13656,1381.622612495,-871.5644,-0.17069,-0.11062
12030,12179,O=S(=O)(O)c(c1)ncc(c12)cc3c(c2S(=O)(=O)O)cc(cn3)S(=O)(=O)O,LCZZVAUAJQMXLI-UHFFFAOYSA-N,-0.941,232.19866,-37.73712,429.79924,5.37126,-792.1369,-0.15862,-0.08312,-792.17745,-0.17219,-0.09479,1247.432983899,-868.39739,-0.21615,-0.13559
12031,12180,O=C(O)c1cncc(c12)c(C(=O)O)c3c(c2C(=O)O)cccn3,LDNHUKLZOLPLLN-UHFFFAOYSA-N,-2.788,217.52497,-34.61722,408.66007,5.19778,-681.5094,-0.16636,-0.09923,-681.54307,-0.17578,-0.1102,983.52837555,-796.40486,-0.17962,-0.10872
12032,12181,Nc1cncc(c12)cc3c(c2)c(N)ccn3,LDVKEQCBHFSDFN-UHFFFAOYSA-N,-2.433,330.11983,-37.00615,588.23159,6.67148,-2441.15117,-0.2588,-0.17547,-2441.18712,-0.23982,-0.15649,2867.732730502,-946.73552,-0.1676,-0.10971
12033,12182,O=S(=O)(O)c(c1)ncc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,LEAPUOVJLDTPCK-UHFFFAOYSA-N,-0.895,290.12552,-56.54676,513.66113,6.0595,-1324.45315,-0.22984,-0.15446,-1324.5042,-0.23371,-0.15767,2251.573627983,-947.70485,-0.22289,-0.14451
12034,12183,c1c(F)ncc(c12)cc3c(c2F)c(F)ccn3,LECUCFKHTVMGCZ-UHFFFAOYSA-N,-3.63,209.95975,-26.53097,393.02559,5.06947,-796.38939,-0.18239,-0.11228,-796.41548,-0.18578,-0.1175,1144.871971207,-871.57336,-0.18099,-0.10882
12035,12184,c1cnc(N)c(c12)c(N)c3c(c2N)c(N)c(cn3)N,LEOXJLYSMDAFBQ-UHFFFAOYSA-N,-4.126,340.34827,-76.1355,605.04799,6.80949,-1701.2177,-0.23704,-0.16256,-1701.28776,-0.24177,-0.16688,3176.299226692,-1136.09982,-0.23344,-0.15641
12036,12185,c1cnc(F)c(c12)c(F)c3c(c2)c(F)ccn3,LESUJACNUBUOJU-UHFFFAOYSA-N,-3.717,231.33075,-37.91879,424.7828,5.33009,-792.1215,-0.14241,-0.0883,-792.16029,-0.15642,-0.09944,1256.370898553,-1066.69465,-0.22414,-0.14296
12037,12186,c1c(O)ncc(c12)c(O)c3c(c2O)cc(cn3)O,LEZWNWQABUNHAP-UHFFFAOYSA-N,-3.029,218.94907,-33.96599,408.45104,5.19606,-871.55745,-0.18306,-0.10295,-871.59158,-0.19126,-0.11152,1251.723460382,-1136.09027,-0.2296,-0.15304
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12426,12575,Nc1c(N)ncc(c12)c(N)c3c(c2)c(N)ccn3,SEJVAMXXURCVOX-UHFFFAOYSA-N,-3.674,245.28011,-44.1841,454.08227,5.57055,-847.43828,-0.13686,-0.08273,-847.48422,-0.15345,-0.09636,1349.352662055,-4311.36082,-0.28397,-0.21841
12427,12576,Oc1c(O)nc(O)c(c12)c(O)c3c(c2O)c(O)ccn3,SFILZTJAHAKWRM-UHFFFAOYSA-N,-3.016,363.42012,-41.35727,623.77021,6.96314,-3064.53815,-0.27171,-0.19586,-3064.58112,-0.25086,-0.17404,4023.474992709,-1701.24772,-0.23315,-0.1616
12428,12577,c1cnc(N)c(c12)cc3c(c2N)c(N)c(N)c(n3)N,SGGSAAHGZHOJMO-UHFFFAOYSA-N,-4.117,298.26902,-56.85333,533.49409,6.22226,-1324.46185,-0.23244,-0.15475,-1324.51344,-0.23485,-0.1577,2185.88812291,-3064.55459,-0.26165,-0.19473
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12430,12579,Fc1c(F)ncc(c12)cc3c(c2F)c(F)c(F)cn3,SGSKJMCJLFNRRV-UHFFFAOYSA-N,-4.324,222.52667,-44.78483,414.27497,5.24386,-946.71273,-0.17209,-0.10596,-946.761,-0.1851,-0.1093,1380.761305291,-946.72891,-0.17109,-0.10075
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12432,12581,Nc1c(N)ncc(c12)cc3c(c2)c(N)c(cn3)N,SHLZMNFPFZRPSN-UHFFFAOYSA-N,-3.511,228.63942,-13.99006,424.96533,5.33159,-1066.69383,-0.21899,-0.14249,-1066.70435,-0.21505,-0.1377,1380.933010937,-871.56194,-0.17238,-0.10578
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12437,12586,c1cncc(c12)cc3c(c2)cc(cn3)C(=O)O,SIOGPZRVZAWOAJ-UHFFFAOYSA-N,-3.246,217.9331,-15.85071,409.28528,5.20291,-868.37135,-0.21668,-0.13275,-868.38371,-0.2148,-0.13173,1111.271612251,-769.23729,-0.21294,-0.12891
12438,12587,Oc1c(O)ncc(c12)cc3c(c2O)cc(O)c(n3)O,SIYDHUYXFPRGIG-UHFFFAOYSA-N,-2.869,209.48864,-14.69016,394.18994,5.07903,-769.22743,-0.21186,-0.12832,-769.23807,-0.21406,-0.13041,1004.491088879,-796.39325,-0.18076,-0.10686
12439,12588,c1cncc(c12)c(F)c3c(c2)cccn3,SJOLCSIJKJBSIE-UHFFFAOYSA-N,-3.389,272.13919,-47.34243,491.8337,5.88037,-1136.06889,-0.22402,-0.14532,-1136.11218,-0.22839,-0.15127,1822.891859093,-1364.14377,-0.22636,-0.15103
12440,12589,c1c(O)ncc(c12)cc3c(c2O)c(O)c(cn3)O,SJPSAIQLFQOJLG-UHFFFAOYSA-N,-2.95,214.67328,-29.99616,404.21565,5.1613,-796.39634,-0.18251,-0.11234,-796.42511,-0.18914,-0.11818,1106.677331752,-1512.85454,-0.23256,-0.1593
12441,12590,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)cc(n3)S(=O)(=O)O,SJSQBXKHRYFSLU-UHFFFAOYSA-N,-0.745,355.63491,-78.10275,620.29408,6.93461,-1889.584,-0.23878,-0.17598,-1889.65327,-0.24611,-0.1794,3827.949609208,-1512.86154,-0.23323,-0.16243
12442,12591,c1c(O)nc(O)c(c12)cc3c(c2)c(O)c(cn3)O,SKKCRZSSODIKJU-UHFFFAOYSA-N,-2.973,221.40086,-15.23301,411.77316,5.22333,-967.52388,-0.21769,-0.1358,-967.53511,-0.21742,-0.13475,1258.566050094,-796.41252,-0.17603,-0.11233
12443,12592,Fc1c(F)nc(F)c(c12)c(F)c3c(c2F)ccc(n3)F,SKTGZUFCHVXLRL-UHFFFAOYSA-N,-4.691,208.02061,-23.63087,391.94735,5.06062,-721.22835,-0.1855,-0.11409,-721.25116,-0.19365,-0.11969,1008.011099537,-670.07435,-0.20672,-0.12424
12444,12593,c1c(F)ncc(c12)c(F)c3c(c2)c(F)c(F)cn3,SLMAKNSEAGHIMH-UHFFFAOYSA-N,-4.119,217.17139,-15.15603,407.49399,5.18821,-868.36559,-0.2152,-0.13431,-868.3768,-0.21465,-0.13372,1111.499036372,-967.53869,-0.21837,-0.13672
12445,12594,Fc1cnc(F)c(c12)cc3c(c2)cccn3,SLTXOYJUAOCQLI-UHFFFAOYSA-N,-3.591,379.18764,-54.82189,643.84524,7.12789,-3064.53412,-0.26709,-0.18563,-3064.58949,-0.25191,-0.17,3889.257061013,-3687.98801,-0.27729,-0.20237
12446,12595,c1cncc(c12)cc3c(c2O)c(O)c(cn3)O,SMXJKZIZFBAWQA-UHFFFAOYSA-N,-3.143,251.24985,-46.75018,461.31786,5.62993,-902.7353,-0.13387,-0.07659,-902.78352,-0.14954,-0.0909,1501.676549476,-681.53296,-0.16503,-0.0989
12447,12596,Fc1c(F)nc(F)c(c12)c(F)c3c(c2F)c(F)c(F)c(n3)F,SNOUUSHVKRCMGA-UHFFFAOYSA-N,-4.915,309.25746,-64.81168,592.15573,6.70369,-1512.82191,-0.23008,-0.15846,-1512.8814,-0.23756,-0.16457,2783.556122192,-4311.3725,-0.28284,-0.22004
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12452,12601,Fc1cncc(c12)cc3c(c2F)cc(F)c(n3)F,SQKPUBCPHUBTNR-UHFFFAOYSA-N,-4.129,234.34638,-40.36624,431.28516,5.38346,-792.13099,-0.15487,-0.08539,-792.17269,-0.1693,-0.09707,1237.321615216,-902.74963,-0.13729,-0.07746
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12454,12603,c1cnc(N)c(c12)cc3c(c2N)cccn3,SRHAIWQLTYZORG-UHFFFAOYSA-N,-2.689,208.84855,-16.26426,392.03711,5.06136,-769.21512,-0.21061,-0.12766,-769.227,-0.21299,-0.1304,1008.461007784,-1817.75885,-0.24403,-0.16007
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12457,12606,Oc1c(O)ncc(c12)c(O)c3c(c2O)c(O)cc(n3)O,STWZWNQIVWXLCN-UHFFFAOYSA-N,-3.028,216.96204,-35.39906,404.66477,5.16499,-871.54015,-0.16994,-0.10766,-871.57683,-0.17892,-0.11521,1260.314840497,-792.16222,-0.14562,-0.07865
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12460,12609,Nc1c(N)nc(N)c(c12)c(N)c3c(c2N)c(N)ccn3,SWJLBDPKRONAPY-UHFFFAOYSA-N,-4.19,273.83915,-24.39926,485.43811,5.82788,-1817.72944,-0.23531,-0.16539,-1817.74951,-0.22706,-0.15937,2180.561129666,-796.4149,-0.18963,-0.10396
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12463,12612,c1cncc(c12)cc3c(c2O)cc(O)c(n3)O,SYTFLMJYUCXTNH-UHFFFAOYSA-N,-3.031,243.08011,-37.19288,446.31309,5.50679,-847.44447,-0.13789,-0.08425,-847.48261,-0.1527,-0.09622,1375.715480108,-796.40864,-0.17791,-0.11585
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12465,12614,c1c(N)nc(N)c(c12)cc3c(c2)c(N)cc(n3)N,SZXFVIXGXDGOGA-UHFFFAOYSA-N,-3.476,258.07271,-45.01585,467.552,5.68109,-958.03726,-0.12651,-0.07552,-958.08418,-0.14253,-0.08775,1660.433376818,-946.72926,-0.17404,-0.09581
12466,12615,Oc1c(O)ncc(c12)cc3c(c2O)cccn3,TVDOUVCWTFGWRH-UHFFFAOYSA-N,-3.129,232.89049,-39.35867,431.56669,5.38577,-792.12909,-0.14742,-0.08357,-792.16845,-0.16202,-0.09633,1245.001161283,-1701.23009,-0.23427,-0.1653
12467,12616,Fc1c(F)nc(F)c(c12)c(F)c3c(c2F)cc(F)cn3,TVEWUMDKCPUXGY-UHFFFAOYSA-N,-4.639,322.78707,-66.41834,570.257,6.52397,-1512.84833,-0.23348,-0.16277,-1512.90818,-0.23841,-0.16735,2645.906503477,-847.45751,-0.13679,-0.08269
12468,12617,c1cnc(O)c(c12)cc3c(c2)cc(O)c(n3)O,TXVRAGXSZHEHDY-UHFFFAOYSA-N,-3.011,374.67666,-39.9582,604.64481,6.80618,-3687.91026,-0.2771,-0.20838,-3687.9493,-0.26127,-0.19376,5405.936702188,-3064.57337,-0.2704,-0.19443
12469,12618,c1c(F)nc(F)c(c12)cc3c(c2)c(F)ccn3,TYQICTBRLOFMOO-UHFFFAOYSA-N,-3.71,211.99573,-14.96468,400.90143,5.1341,-769.23439,-0.21273,-0.13002,-769.24612,-0.21322,-0.13028,987.788618197,-1324.48673,-0.23165,-0.1541
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12642,12791,c1cnc(N)c(c12)cc3c(c2N)cc(cn3)N,XBIYPGDPJHFAQW-UHFFFAOYSA-N,-3.402,218.56325,-40.95427,409.23501,5.2025,-871.55381,-0.18308,-0.10123,-871.59685,-0.19158,-0.11024,1240.59460372,-3064.56825,-0.26906,-0.19495
12643,12792,Fc1cnc(F)c(c12)cc3c(c2F)cccn3,XCOCIMQBKGBCQR-UHFFFAOYSA-N,-3.62,312.17693,-31.46615,548.66889,6.3468,-2441.12357,-0.24583,-0.17978,-2441.15266,-0.23301,-0.16898,3108.280480574,-3687.97083,-0.27673,-0.20798
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12653,12802,c1cnc(F)c(c12)c(F)c3c(c2)cc(F)cn3,XHGGAKMLJWBAOL-UHFFFAOYSA-N,-3.642,217.63917,-36.64788,407.16619,5.18552,-871.57028,-0.18318,-0.10603,-871.60877,-0.19183,-0.11028,1257.035425688,-4311.39218,-0.28567,-0.21565
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12761,12910,Oc1c(O)ncc(c12)cc3c(c2O)c(O)cc(n3)O,ZLOBWFFVNPBDMR-UHFFFAOYSA-N,-2.922,216.51185,-30.65223,402.98564,5.15121,-797.53941,-0.10303,-0.05805,-797.57582,-0.11418,-0.06754,1170.566362914,-868.40538,-0.21693,-0.13269
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12764,12913,c1c(O)ncc(c12)cc3c(c2)c(O)cc(n3)O,ZMOBDWFJMKVWTG-UHFFFAOYSA-N,-2.987,254.82469,-42.02809,462.02753,5.63575,-903.86057,-0.09015,-0.03795,-903.90815,-0.10497,-0.04955,1558.49463865,-847.43878,-0.15541,-0.08354
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12767,12916,Nc1cnc(N)c(c12)cc3c(c2N)c(N)c(cn3)N,ZNEXKTWNXYRKJX-UHFFFAOYSA-N,-4.129,293.64106,-51.98559,515.4471,6.07416,-1325.68244,-0.16246,-0.12451,-1325.73634,-0.16383,-0.1295,2260.882902525,-847.47268,-0.14294,-0.07554
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12770,12919,Oc1cncc(c12)c(O)c3c(c2O)cc(O)c(n3)O,ZPTGHYVYECXYEO-UHFFFAOYSA-N,-2.806,247.00578,-42.24645,449.94944,5.53663,-848.55807,-0.10119,-0.04925,-848.60527,-0.11269,-0.05992,1415.256234194,-1512.86643,-0.23387,-0.15955
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12774,12923,c1c(N)ncc(c12)c(N)c3c(c2N)c(N)cc(n3)N,ZRLQBBNGRYTUID-UHFFFAOYSA-N,-3.972,219.31621,-41.12008,410.19178,5.21035,-797.53223,-0.10459,-0.05406,-797.57843,-0.11634,-0.0649,1151.027118387,-871.5854,-0.17458,-0.10728
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12800,12949,C1=CNC(N)=c(c12)cc3c(c2N)=CC=C(N3)N,AAOWMHSYGUDIJY-UHFFFAOYSA-N,-3.051,429.567,-47.31399,721.85163,7.76807,-4312.55279,-0.2159,-0.16767,-4312.60532,-0.19686,-0.14867,6396.977634769,-737.98173,-0.10254,-0.0552
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12810,12959,OC1=CNC=c(c12)cc3c(c2O)=C(O)C=CN3,AELDGLOSUXIQFO-UHFFFAOYSA-N,-2.46,218.57441,-33.07834,407.71384,5.19001,-797.53053,-0.10933,-0.06404,-797.57027,-0.12068,-0.07397,1164.504154454,-848.5629,-0.09183,-0.04978
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12819,12968,C1=CNC(N)=c(c12)c(N)c3c(c2N)=CC(N)=C(N3)N,AISAQWAGAUDTKR-UHFFFAOYSA-N,-3.764,215.33444,-25.23853,405.68142,5.17333,-627.38,-0.10424,-0.04909,-627.40979,-0.11553,-0.05934,897.633299683,-968.70279,-0.12929,-0.07644
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12821,12970,O=S(=O)(O)C(=C1)NC=c(c12)c(S(=O)(=O)O)c3c(c2)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,AJANRNBQRMLRCL-UHFFFAOYSA-N,-1.228,212.87828,-18.34462,399.36376,5.12149,-627.37945,-0.11085,-0.05819,-627.40141,-0.11976,-0.06709,917.314508144,-797.55134,-0.11112,-0.06042
12822,12971,O=C(O)C1=CNC=c(c12)cc3c(c2)=CC=CN3,AKPMJMJPXFBVGL-UHFFFAOYSA-N,-2.507,255.58254,-43.41814,463.32841,5.64643,-903.8521,-0.08522,-0.0433,-903.90266,-0.10168,-0.04818,1544.068245683,-2442.35329,-0.17418,-0.12253
12823,12972,C1=C(O)NC(O)=c(c12)cc3c(c2O)=CC=CN3,AKXLPNUUCUADME-UHFFFAOYSA-N,-2.529,229.02053,-34.44485,422.94828,5.31504,-737.9611,-0.09566,-0.05211,-738.00223,-0.10875,-0.06426,1148.826111901,-793.28718,-0.10032,-0.04715
12824,12973,C1=CNC(O)=c(c12)c(O)c3c(c2)=C(O)C=CN3,ALEKYHYFRNNAFT-UHFFFAOYSA-N,-2.46,303.52209,-45.05962,531.54907,6.2063,-2442.32404,-0.17873,-0.12463,-2442.37865,-0.16614,-0.11339,3305.294407779,-3065.77838,-0.18868,-0.13403
12825,12974,C1=CNC=c(c12)cc3c(c2N)=C(N)C(N)=C(N3)N,ALLYMWZYGKRXJY-UHFFFAOYSA-N,-3.169,251.00346,-40.88354,460.24345,5.62111,-848.56781,-0.099,-0.04632,-848.61367,-0.11168,-0.05829,1390.011822798,-797.54206,-0.09802,-0.05206
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12827,12976,C1=C(F)NC(F)=c(c12)c(F)c3c(c2)=C(F)C=CN3,ALULYQUIXKEIGV-UHFFFAOYSA-N,-3.758,244.98579,-36.27149,452.00063,5.55346,-848.55573,-0.10692,-0.05673,-848.59676,-0.11598,-0.06584,1434.18841269,-770.4003,-0.12119,-0.06469
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12830,12979,O=S(=O)(O)C1=C(S(=O)(=O)O)NC=c(c12)cc3c(c2S(=O)(=O)O)=CC=CN3,ANSVIFYHOCKRGN-UHFFFAOYSA-N,-1.168,229.30077,-16.9132,425.17808,5.33334,-968.68814,-0.13209,-0.07972,-968.70782,-0.13186,-0.07925,1262.542970509,-722.39187,-0.10799,-0.06042
12831,12980,NC1=C(N)NC=c(c12)c(N)c3c(c2)=CC=C(N3)N,ANZUQRFSOJLEDS-UHFFFAOYSA-N,-3.258,318.11222,-60.96951,605.41662,6.81252,-1514.07476,-0.17112,-0.13064,-1514.13611,-0.17436,-0.12939,2763.294359898,-770.39922,-0.11788,-0.06747
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12834,12983,O=C(O)C(=C1)NC(C(=O)O)=c(c12)cc3c(c2)=CC=CN3,APIDDCPDBTXEBH-UHFFFAOYSA-N,-2.365,296.44742,-52.98734,527.92496,6.17656,-1325.67399,-0.17724,-0.13211,-1325.729,-0.16932,-0.12683,2233.854910763,-3689.19713,-0.21231,-0.15707
12835,12984,C1=CNC=c(c12)c(F)c3c(c2)=CC=C(F)N3,APOVLXMFWGKZAA-UHFFFAOYSA-N,-2.971,221.29148,-40.92864,409.88841,5.20786,-872.69446,-0.10763,-0.05524,-872.73856,-0.11681,-0.06469,1292.053174903,-671.24282,-0.11651,-0.06576
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12837,12986,C1=C(N)NC=c(c12)c(N)c3c(c2)=C(N)C=C(N3)N,AQVYJQZMAITCRR-UHFFFAOYSA-N,-3.24,354.36158,-51.45491,590.97781,6.69402,-3065.74032,-0.19388,-0.14447,-3065.80169,-0.17801,-0.1249,4147.922387921,-1023.00321,-0.09632,-0.0504
12838,12987,OC1=CNC=c(c12)c(O)c3c(c2)=CC=CN3,ARLJPMKOWBQYSG-UHFFFAOYSA-N,-2.485,215.01377,-32.28435,403.85382,5.15833,-722.38254,-0.10828,-0.05741,-722.41992,-0.11699,-0.06588,1013.581378459,-3689.18126,-0.19287,-0.1507
12839,12988,C1=CNC(F)=c(c12)cc3c(c2)=C(F)C=CN3,ARWCZNHYHGRDAI-UHFFFAOYSA-N,-2.79,273.72431,-24.22349,482.59765,5.80457,-1818.92953,-0.16311,-0.10538,-1818.95634,-0.15752,-0.09967,2316.117545998,-1166.99479,-0.1394,-0.08892
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12877,13026,C1=CNC=c(c12)c(O)c3c(c2)=CC=C(N3)O,BJSGHHMCNNLGAV-UHFFFAOYSA-N,-2.559,314.337,-36.58941,547.95167,6.34091,-2442.33244,-0.17088,-0.1277,-2442.37621,-0.15855,-0.11636,3126.050986562,-869.55397,-0.12415,-0.06771
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12879,13028,C1=C(F)NC=c(c12)c(F)c3c(c2)=C(F)C(F)=CN3,BKGWMHJEVJLNFX-UHFFFAOYSA-N,-3.793,228.30011,-15.95859,422.01471,5.30738,-968.68537,-0.13218,-0.07913,-968.70469,-0.13268,-0.07903,1277.650783248,-722.39446,-0.10828,-0.05772
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12881,13030,FC1=C(F)NC=c(c12)cc3c(c2)=C(F)C=CN3,BLJXMFDMXNKZNI-UHFFFAOYSA-N,-3.174,293.4576,-45.94654,524.14419,6.14553,-1818.91704,-0.152,-0.09671,-1818.97121,-0.14489,-0.08985,2102.632747068,-3065.77008,-0.18346,-0.13823
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12883,13032,O=C(O)C1=C(C(=O)O)NC(C(=O)O)=c(c12)cc3c(c2)=CC(=CN3)C(=O)O,BLTMTZDNCHWYIF-UHFFFAOYSA-N,-1.845,227.37299,-43.10535,420.02835,5.29108,-947.83324,-0.10641,-0.06936,-947.88275,-0.11756,-0.07787,1430.50473021,-722.39367,-0.11219,-0.06237
12884,13033,C1=C(O)NC=c(c12)c(O)c3c(c2O)=C(O)C=CN3,BMPRJXOIEWGVHV-UHFFFAOYSA-N,-2.673,223.65205,-31.63346,417.87679,5.27342,-682.67387,-0.09934,-0.04678,-682.71193,-0.1124,-0.05843,1013.144176164,-848.56967,-0.09189,-0.04918
12885,13034,C1=CNC=c(c12)c(F)c3c(c2)=C(F)C=C(F)N3,BMQREBFARKYNJQ-UHFFFAOYSA-N,-3.034,430.42503,-42.46598,677.95318,7.40781,-4312.55791,-0.22582,-0.16716,-4312.60421,-0.2099,-0.15112,6638.901133416,-3689.19107,-0.2056,-0.15489
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12887,13036,C1=CNC(O)=c(c12)cc3c(c2)=CC(O)=CN3,BNGJAWVESQXFFA-UHFFFAOYSA-N,-2.604,215.98057,-32.08047,405.70362,5.17352,-722.38514,-0.1035,-0.05174,-722.41951,-0.11362,-0.06112,1009.966300863,-1514.09616,-0.1898,-0.14325
12888,13037,C1=CNC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2)=CC=CN3,BNRUJTRMYHUPPU-UHFFFAOYSA-N,-1.57,349.07372,-39.7601,580.80883,6.61057,-3065.74631,-0.19387,-0.13718,-3065.79208,-0.18039,-0.12584,4273.170342717,-947.86348,-0.10502,-0.05449
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12890,13039,NC1=CNC=c(c12)c(N)c3c(c2N)=C(N)C(N)=C(N3)N,BOKFICSLWOOKAM-UHFFFAOYSA-N,-3.306,218.34138,-38.57043,407.29344,5.18656,-797.53265,-0.1075,-0.06082,-797.57608,-0.11646,-0.06868,1146.810461134,-770.39432,-0.11929,-0.06879
12891,13040,C1=CNC=c(c12)c(O)c3c(c2O)=CC=CN3,BOMXPBJFIUZWIR-UHFFFAOYSA-N,-2.534,224.95855,-50.20733,417.97321,5.27421,-872.67878,-0.09941,-0.0501,-872.73506,-0.11333,-0.06164,1274.263047972,-1166.99069,-0.13995,-0.08454
12892,13041,NC1=CNC(N)=c(c12)c(N)c3c(c2)=C(N)C(N)=CN3,BORKRQBPGGDCNS-UHFFFAOYSA-N,-3.853,239.19458,-38.45841,439.007,5.44683,-793.25856,-0.09377,-0.05021,-793.30381,-0.10707,-0.06253,1269.21982614,-760.49548,-0.12473,-0.07595
12893,13042,C1=CNC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,BQOVYCBXVHOKJG-UHFFFAOYSA-N,-0.788,230.57107,-18.44038,421.64539,5.30435,-1067.82582,-0.13209,-0.08565,-1067.84846,-0.13255,-0.08463,1442.481952028,-1514.09607,-0.18213,-0.13984
12894,13043,NC1=C(N)NC=c(c12)c(N)c3c(c2N)=C(N)C(N)=C(N3)N,BRZOLDCHSWGKTO-UHFFFAOYSA-N,-3.12,224.08929,-36.33209,416.19904,5.25965,-872.68643,-0.10741,-0.05754,-872.72958,-0.11629,-0.06589,1282.282683209,-671.2461,-0.11604,-0.06443
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12896,13045,OC1=CNC(O)=c(c12)cc3c(c2O)=C(O)C=C(N3)O,BSHKLMGBZCFVQL-UHFFFAOYSA-N,-2.643,212.35697,-26.79237,397.33294,5.10482,-722.38843,-0.10696,-0.05826,-722.42066,-0.11613,-0.06583,1040.587740001,-1067.84841,-0.13724,-0.08154
12897,13046,C1=CNC(F)=c(c12)cc3c(c2)=CC=CN3,BSSKBBFGGORORY-UHFFFAOYSA-N,-2.45,208.14342,-24.79547,391.6744,5.05838,-647.23177,-0.10963,-0.05888,-647.26101,-0.11941,-0.06806,917.236539707,-1325.70036,-0.17002,-0.131
12898,13047,C1=CNC(F)=c(c12)c(F)c3c(c2)=CC=CN3,BTJWNGHUQUMRQJ-UHFFFAOYSA-N,-2.933,289.66757,-42.21815,516.0747,6.07931,-1818.91154,-0.154,-0.10686,-1818.96083,-0.1486,-0.10094,2150.423985865,-793.2869,-0.09903,-0.04978
12899,13048,FC1=C(F)NC=c(c12)c(F)c3c(c2)=C(F)C(F)=C(F)N3,BURBTKLENWGPRQ-UHFFFAOYSA-N,-4.454,225.70971,-32.41008,423.16453,5.31681,-682.67909,-0.10343,-0.04801,-682.71661,-0.11672,-0.06001,1002.063259347,-869.54855,-0.12452,-0.06946
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13043,13192,C1=C(F)NC(F)=c(c12)cc3c(c2F)=C(F)C=C(F)N3,FHBSRQQKGCQARD-UHFFFAOYSA-N,-4.188,269.42648,-45.92604,479.47964,5.77898,-1137.28401,-0.1607,-0.11094,-1137.33348,-0.16247,-0.11291,1876.17371792,-869.54635,-0.12571,-0.07655
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13045,13194,FC1=C(F)NC=c(c12)c(F)c3c(c2)=C(F)C=C(F)N3,FHNWGWAMKOZGDK-UHFFFAOYSA-N,-4.222,224.71927,-41.79107,417.791,5.27271,-872.68316,-0.11066,-0.06341,-872.73011,-0.12091,-0.07161,1283.466735016,-1166.99415,-0.13678,-0.08529
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13048,13197,C1=C(O)NC=c(c12)cc3c(c2O)=C(O)C(O)=CN3,FJOCFQAOBYRSIY-UHFFFAOYSA-N,-2.605,272.89088,-45.04626,490.90961,5.87278,-1137.27158,-0.16439,-0.12326,-1137.32033,-0.15544,-0.12206,1806.46344741,-1023.02005,-0.1058,-0.05799
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13051,13200,FC1=CNC=c(c12)c(F)c3c(c2F)=CC=CN3,FKILPYNNOYCDIP-UHFFFAOYSA-N,-2.92,226.7253,-42.98305,422.70715,5.31306,-872.68527,-0.10743,-0.05897,-872.7318,-0.11772,-0.06777,1250.193971133,-682.68976,-0.10488,-0.05019
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13054,13203,C1=CNC(F)=c(c12)c(F)c3c(c2)=C(F)C=CN3,FLEHPLMKVJDIEY-UHFFFAOYSA-N,-3.007,396.16337,-39.00613,683.1423,7.45039,-3689.15234,-0.20866,-0.1527,-3689.19408,-0.1927,-0.13547,5254.335074142,-1137.29677,-0.15957,-0.11106
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13259,13408,C1=C(F)NC=c(c12)cc3c(c2F)=C(F)C(F)=CN3,JFVFKLAFRCCRRH-UHFFFAOYSA-N,-3.791,272.76647,-47.55462,486.06082,5.83299,-1137.28782,-0.15585,-0.1183,-1137.3383,-0.16114,-0.12532,1844.946057993,-872.70109,-0.09964,-0.04962
13260,13409,O=C(O)C1=C(C(=O)O)NC=c(c12)c(C(=O)O)c3c(c2C(=O)O)=C(C(=O)O)C=C(N3)C(=O)O,JFZSPCQCJMWMBG-UHFFFAOYSA-N,-1.738,230.2618,-52.07034,425.7757,5.33824,-947.83664,-0.09937,-0.04915,-947.89205,-0.11132,-0.05687,1397.99079245,-1514.08143,-0.18078,-0.14168
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13262,13411,C1=C(F)NC=c(c12)c(F)c3c(c2F)=CC=CN3,JGQUWVMEJDLWLO-UHFFFAOYSA-N,-2.868,396.45225,-42.91993,676.80454,7.39838,-3689.15451,-0.20772,-0.15607,-3689.20158,-0.18971,-0.13856,5163.877900169,-968.69308,-0.13104,-0.0805
13263,13412,C1=CNC=c(c12)c(F)c3c(c2)=C(F)C(F)=CN3,JGQYSWHGTJXJHF-UHFFFAOYSA-N,-3.243,223.63017,-18.72636,417.56114,5.27083,-869.53829,-0.12312,-0.06849,-869.561,-0.12653,-0.07139,1134.912762079,-1137.291,-0.15023,-0.10764
13264,13413,O=C(O)C1=CNC=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC(=CN3)C(=O)O,JGVIGHSPDCXQOE-UHFFFAOYSA-N,-1.702,230.30814,-32.69917,425.7523,5.33805,-737.97097,-0.09181,-0.04046,-738.00919,-0.10609,-0.05213,1149.650938344,-869.54636,-0.1247,-0.07121
13265,13414,C1=CNC=c(c12)cc3c(c2C(=O)O)=C(C(=O)O)C=CN3,JGXIGPRSYFOLIM-UHFFFAOYSA-N,-2.872,269.97562,-48.41472,484.11712,5.81704,-1137.27115,-0.16927,-0.13221,-1137.32367,-0.16245,-0.12646,1832.456971957,-872.69839,-0.103,-0.05148
13266,13415,OC1=CNC(O)=c(c12)cc3c(c2O)=C(O)C=CN3,JHACQWPHXHCJNC-UHFFFAOYSA-N,-2.634,341.8448,-52.15079,603.7085,6.7985,-2442.33028,-0.17123,-0.12996,-2442.38962,-0.15972,-0.11652,2904.006118179,-737.98502,-0.09824,-0.04971
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13325,13474,O=C(O)C1=C(C(=O)O)NC=c(c12)cc3c(c2)=C(C(=O)O)C(=CN3)C(=O)O,KRWPTKQPQXUXLF-UHFFFAOYSA-N,-1.858,293.01382,-46.82856,521.52759,6.12406,-1325.67392,-0.18186,-0.12773,-1325.72217,-0.17511,-0.12737,2350.899320845,-947.85845,-0.10631,-0.06561
13326,13475,OC1=C(O)NC=c(c12)c(O)c3c(c2)=C(O)C=CN3,KRXSJOWVTZXVDE-UHFFFAOYSA-N,-2.603,257.94416,-47.44692,468.35387,5.68767,-903.86092,-0.09298,-0.04437,-903.91503,-0.107,-0.05666,1534.902379382,-682.68375,-0.09692,-0.0497
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13329,13478,C1=CNC(N)=c(c12)c(N)c3c(c2N)=C(N)C(N)=C(N3)N,KUCUNULUABYTHG-UHFFFAOYSA-N,-3.294,400.288,-54.33265,653.11983,7.20401,-3689.13996,-0.20354,-0.14829,-3689.2024,-0.18663,-0.13301,5251.706741475,-1023.00214,-0.09533,-0.05267
13330,13479,OC1=C(O)NC(O)=c(c12)c(O)c3c(c2)=CC=CN3,KULGFIPLQLIJKF-UHFFFAOYSA-N,-2.732,353.68235,-43.53921,590.54123,6.69044,-3065.73289,-0.18973,-0.13568,-3065.78398,-0.17708,-0.12624,4264.571686124,-1325.70093,-0.1755,-0.13654
13331,13480,C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,KVLWZGXSFALRKX-UHFFFAOYSA-N,-1.078,228.31951,-16.04157,422.55552,5.31182,-968.6849,-0.12958,-0.07656,-968.70375,-0.13115,-0.07662,1278.151016613,-4936.00378,-0.23029,-0.17744
13332,13481,C1=C(N)NC=c(c12)c(N)c3c(c2N)=CC=CN3,KVQOTXCFNXHTLP-UHFFFAOYSA-N,-3.253,241.43817,-36.11503,444.26926,5.49002,-793.26461,-0.09722,-0.04783,-793.30651,-0.10879,-0.05971,1270.576064463,-1067.85071,-0.13269,-0.0789
13333,13482,C1=CNC(O)=c(c12)c(O)c3c(c2O)=C(O)C(O)=CN3,KXENDWHXORTHGM-UHFFFAOYSA-N,-2.768,314.81373,-42.06986,552.59001,6.37898,-2442.34466,-0.1823,-0.12225,-2442.39344,-0.17345,-0.11249,3219.01350623,-760.48265,-0.13188,-0.07772
13334,13483,C1=CNC=c(c12)cc3c(c2N)=C(N)C=CN3,KXFSRCZARYGZQL-UHFFFAOYSA-N,-3.169,235.91727,-18.10205,435.22114,5.41576,-1067.82599,-0.13432,-0.0831,-1067.84739,-0.1328,-0.08149,1392.117268109,-3065.78213,-0.18168,-0.14151
13335,13484,NC1=C(N)NC(N)=c(c12)cc3c(c2N)=C(N)C(N)=CN3,KYKVBVSZXXWKJK-UHFFFAOYSA-N,-3.074,220.31925,-28.74139,409.42026,5.20402,-682.67389,-0.10738,-0.05766,-682.70697,-0.11681,-0.06639,1033.734168223,-647.2436,-0.11204,-0.06114
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13337,13486,C1=C(O)NC(O)=c(c12)c(O)c3c(c2O)=CC(O)=C(N3)O,KZAWTPKTDBGPIX-UHFFFAOYSA-N,-2.794,230.50357,-48.32254,427.52702,5.35262,-947.84048,-0.1084,-0.05436,-947.89555,-0.12024,-0.06484,1405.455986547,-682.68623,-0.10483,-0.05551
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13340,13489,C1=CNC(F)=c(c12)c(F)c3c(c2F)=C(F)C=C(F)N3,LATPLTQWBKALFY-UHFFFAOYSA-N,-4.069,329.53891,-51.11883,571.37525,6.53315,-2442.33741,-0.17423,-0.12337,-2442.39655,-0.16715,-0.11376,3077.18347204,-3689.19557,-0.20638,-0.15106
13341,13490,C1=CNC=c(c12)cc3c(c2C(=O)O)=CC=CN3,LAXJBZVMHHKHEY-UHFFFAOYSA-N,-2.427,336.62096,-48.70969,581.67185,6.61765,-2442.32102,-0.16769,-0.12596,-2442.37643,-0.15659,-0.11454,2951.434123865,-872.69493,-0.1003,-0.05276
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13343,13492,C1=CNC=c(c12)c(O)c3c(c2)=CC=CN3,LBUCZUHXJZCTNE-UHFFFAOYSA-N,-2.228,232.32962,-16.3385,426.19619,5.34169,-1067.83087,-0.13464,-0.08251,-1067.85042,-0.13448,-0.0814,1426.334160264,-872.69756,-0.09564,-0.04613
13344,13493,NC1=CNC(N)=c(c12)c(N)c3c(c2)=C(N)C=CN3,LBYNUTSCZAKUJM-UHFFFAOYSA-N,-3.38,239.31017,-19.54204,437.98249,5.43842,-1166.96696,-0.13849,-0.08916,-1166.99053,-0.13507,-0.08601,1553.138885585,-1514.07968,-0.18002,-0.13421
13345,13494,C1=CNC=c(c12)c(N)c3c(c2)=CC(N)=CN3,LDWKXCDPXSAIAE-UHFFFAOYSA-N,-3.133,288.79835,-57.60426,526.34864,6.16362,-1325.66087,-0.17017,-0.13353,-1325.72051,-0.16828,-0.13097,2320.52237384,-3065.78215,-0.18701,-0.13878
13346,13495,C1=C(F)NC(F)=c(c12)cc3c(c2)=CC(F)=CN3,LEKWINFUJVSRQQ-UHFFFAOYSA-N,-3.27,221.9553,-44.10788,415.62325,5.25492,-797.53565,-0.10056,-0.04401,-797.58442,-0.11424,-0.05477,1127.645959449,-948.90313,-0.14527,-0.11136
13347,13496,O=C(O)C1=CNC=c(c12)c(C(=O)O)c3c(c2)=CC=CN3,LEVPMQBJSLFPSK-UHFFFAOYSA-N,-2.862,220.83518,-34.96318,409.24241,5.20256,-872.689,-0.11481,-0.07242,-872.72806,-0.12126,-0.07753,1310.749702621,-3689.19858,-0.20966,-0.15335
13348,13497,C1=CNC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LEZMSIIRXVLNET-UHFFFAOYSA-N,-0.617,408.20156,-52.59303,694.11465,7.54044,-3689.14661,-0.20482,-0.15658,-3689.20494,-0.18987,-0.14157,5153.984523371,-903.87781,-0.09221,-0.04303
13349,13498,OC1=CNC=c(c12)cc3c(c2)=C(O)C(O)=C(N3)O,LFGXRGJJUUFLFQ-UHFFFAOYSA-N,-2.656,230.58666,-36.23667,426.99987,5.34829,-737.97258,-0.10398,-0.05516,-738.01401,-0.11592,-0.06595,1148.190206523,-1137.302,-0.15544,-0.11571
13350,13499,C1=C(N)NC(N)=c(c12)cc3c(c2)=C(N)C(N)=C(N3)N,LGDBTIJDXHWJKD-UHFFFAOYSA-N,-3.202,365.20123,-51.27323,637.66207,7.07715,-3065.73597,-0.19108,-0.14196,-3065.79393,-0.17601,-0.12773,4062.429704682,-1325.68948,-0.17581,-0.12051
13351,13500,C1=C(O)NC(O)=c(c12)cc3c(c2)=C(O)C(O)=CN3,LGTRVZISFNLXQW-UHFFFAOYSA-N,-2.462,430.34289,-45.09125,691.84712,7.52183,-4312.5581,-0.22135,-0.16845,-4312.60727,-0.20339,-0.15097,6498.094988166,-1023.0017,-0.09463,-0.05102
13352,13501,O=C(O)C1=CNC=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC(C(=O)O)=C(N3)C(=O)O,LHHHMOLVWPSHFL-UHFFFAOYSA-N,-2.143,290.33087,-54.99693,512.66153,6.0513,-1325.65869,-0.16886,-0.13087,-1325.71767,-0.16224,-0.12987,2295.313521894,-848.57731,-0.09586,-0.04959
13353,13502,O=S(=O)(O)C1=C(S(=O)(=O)O)NC=c(c12)c(S(=O)(=O)O)c3c(c2)=C(S(=O)(=O)O)C=CN3,LHRMMEUFNBXRFW-UHFFFAOYSA-N,-1.125,215.6913,-17.18415,403.40627,5.15466,-770.39105,-0.11948,-0.06803,-770.41163,-0.12528,-0.07251,1032.339659382,-1702.47929,-0.19142,-0.14213
13354,13503,O=C(O)C(=C1)NC=c(c12)c(C(=O)O)c3c(c2)=CC=CN3,LIEQHXQARHDPCC-UHFFFAOYSA-N,-2.842,313.26744,-57.11022,568.56083,6.51005,-1514.06174,-0.17582,-0.13953,-1514.11844,-0.16843,-0.13535,2743.927083553,-903.88457,-0.08886,-0.03865
13355,13504,O=S(=O)(O)C1=C(S(=O)(=O)O)NC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2)=C(S(=O)(=O)O)C=CN3,LIMNIHQWJHZRNC-UHFFFAOYSA-N,-0.699,232.91929,-36.54627,431.44475,5.38477,-737.97323,-0.09541,-0.0425,-738.01526,-0.10838,-0.05413,1136.003528592,-682.68501,-0.10208,-0.05198
13356,13505,NC1=C(N)NC(N)=c(c12)c(N)c3c(c2)=C(N)C=C(N3)N,LINCIUBWNZKZPD-UHFFFAOYSA-N,-3.04,249.25858,-46.44448,454.66724,5.57535,-848.56451,-0.09418,-0.04739,-848.61681,-0.10791,-0.05942,1393.812771621,-3065.77825,-0.1917,-0.13467
13357,13506,O=C(O)C(=C1)NC=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC=CN3,LJVWWFXRVSRLLD-UHFFFAOYSA-N,-2.174,343.60465,-67.65962,627.93728,6.99734,-1702.45976,-0.1797,-0.13817,-1702.52679,-0.18146,-0.13914,3296.543524731,-671.24588,-0.11771,-0.0635
13358,13507,O=C(O)C1=CNC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC=CN3,LJZKZCIDHCBFGI-UHFFFAOYSA-N,-1.28,217.23746,-19.55232,406.82336,5.1827,-770.38111,-0.11927,-0.06823,-770.40482,-0.12373,-0.07204,1017.039435171,-1137.28739,-0.16067,-0.107
13359,13508,OC1=C(O)NC(O)=c(c12)c(O)c3c(c2)=C(O)C(O)=CN3,LKELUGNGBXOWPV-UHFFFAOYSA-N,-2.698,225.45218,-44.13524,420.164,5.29219,-872.68644,-0.10966,-0.05953,-872.73398,-0.11916,-0.06853,1257.610930085,-737.98709,-0.09853,-0.04593
13360,13509,NC1=C(N)NC(N)=c(c12)c(N)c3c(c2)=C(N)C=CN3,LLIPGPUYCFCRIZ-UHFFFAOYSA-N,-3.814,214.40504,-15.97762,399.7773,5.12488,-770.39079,-0.12202,-0.07026,-770.41031,-0.12749,-0.07495,1042.500425173,-4312.59519,-0.22846,-0.16955
13361,13510,O=C(O)C1=CNC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC(C(=O)O)=C(N3)C(=O)O,LMVAIOAIZLYHBZ-UHFFFAOYSA-N,-1.726,217.16993,-30.79023,404.60552,5.1645,-797.53516,-0.11284,-0.06716,-797.57065,-0.12087,-0.07377,1174.908305208,-1137.29944,-0.15878,-0.11398
13362,13511,C1=C(N)NC=c(c12)c(N)c3c(c2N)=C(N)C(N)=C(N3)N,LNFDJDHRWKWTCV-UHFFFAOYSA-N,-3.159,257.3743,-46.09989,467.1015,5.67739,-903.85664,-0.09232,-0.04632,-903.9089,-0.1045,-0.05815,1546.951070857,-797.54677,-0.09722,-0.04733
13363,13512,C1=CNC=c(c12)cc3c(c2)=CC(N)=C(N3)N,LNFZFAIKGIJJKV-UHFFFAOYSA-N,-3.045,216.42661,-17.42121,404.97564,5.16754,-770.39133,-0.12325,-0.06975,-770.41222,-0.12745,-0.07393,1022.943003593,-722.39208,-0.10909,-0.06142
13364,13513,O=S(=O)(O)C(=C1)NC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2)=CC(=CN3)S(=O)(=O)O,LOFUGXYYVGKJPC-UHFFFAOYSA-N,-1.108,248.18172,-39.20402,452.15305,5.55472,-848.56328,-0.09486,-0.04493,-848.60651,-0.10672,-0.05585,1407.32384051,-3689.1844,-0.20543,-0.15516
13365,13514,C1=C(F)NC=c(c12)cc3c(c2)=CC=CN3,LQAIRBGGXUDMQG-UHFFFAOYSA-N,-2.493,230.0338,-32.31263,425.76918,5.33819,-737.97161,-0.09612,-0.04553,-738.00912,-0.11049,-0.0573,1148.716307033,-872.69752,-0.10562,-0.05864
13366,13515,C1=CNC=c(c12)c(C(=O)O)c3c(c2C(=O)O)=C(C(=O)O)C=CN3,LRCQZBNRBXVEJO-UHFFFAOYSA-N,-2.055,237.33581,-16.67109,438.91832,5.4461,-1067.82896,-0.13441,-0.07699,-1067.84807,-0.13291,-0.07569,1379.358826647,-1325.69741,-0.18114,-0.12717
13367,13516,NC1=CNC=c(c12)c(N)c3c(c2)=CC=C(N3)N,LRHQWYNWOVNJAP-UHFFFAOYSA-N,-3.055,337.13519,-59.988,595.251,6.72909,-1702.45387,-0.1941,-0.15774,-1702.51184,-0.18228,-0.14531,3204.670223505,-903.87945,-0.09282,-0.04439
13368,13517,O=S(=O)(O)C1=CNC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C(=CN3)S(=O)(=O)O,LRHYEFIACDGJIV-UHFFFAOYSA-N,-0.792,239.91652,-37.5315,440.80662,5.4616,-793.26885,-0.09611,-0.04723,-793.31167,-0.10955,-0.0598,1275.824781905,-797.55253,-0.10378,-0.05344
13369,13518,O=C(O)C(=C1)NC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2)=CC=CN3,LROFOAZHBAOFLQ-UHFFFAOYSA-N,-2.235,284.6184,-39.5113,514.45922,6.06605,-1818.92666,-0.15636,-0.10314,-1818.9722,-0.15271,-0.09942,2206.168594702,-1195.52467,-0.13581,-0.07694
13370,13519,C1=C(O)NC(O)=c(c12)cc3c(c2)=C(O)C=CN3,LSRPQKWDCKAZKB-UHFFFAOYSA-N,-2.392,226.65777,-48.05641,421.69854,5.30478,-872.68493,-0.0987,-0.05336,-872.73741,-0.11163,-0.05426,1252.617418579,-3689.18092,-0.20249,-0.14704
13371,13520,C1=CNC=c(c12)cc3c(c2O)=CC(O)=CN3,LTSYBTRTKLHAEM-UHFFFAOYSA-N,-2.617,384.64279,-51.00635,649.1246,7.17122,-3689.13779,-0.20712,-0.15487,-3689.19698,-0.18789,-0.13713,5336.390174316,-3065.76583,-0.18913,-0.13483
13372,13521,O=S(=O)(O)C(=C1)NC=c(c12)cc3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(N3)S(=O)(=O)O,LVCKAUURGNWNFB-UHFFFAOYSA-N,-0.606,318.9524,-31.79665,560.16884,6.44118,-2442.33847,-0.18203,-0.12902,-2442.37382,-0.17109,-0.11915,3165.991174748,-968.6987,-0.1293,-0.07648
13373,13522,OC1=C(O)NC=c(c12)cc3c(c2)=C(O)C(O)=CN3,LVVVHCFJOHHSBO-UHFFFAOYSA-N,-2.611,319.59527,-58.57514,581.39301,6.61536,-1514.06534,-0.17908,-0.13683,-1514.1244,-0.1784,-0.13489,2769.251472138,-793.2818,-0.0972,-0.04823
13374,13523,O=C(O)C1=C(C(=O)O)NC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2)=CC=CN3,LWIGIVZLJFZNTP-UHFFFAOYSA-N,-1.76,411.91501,-57.38637,695.44902,7.55139,-3689.14161,-0.20197,-0.15525,-3689.20612,-0.18593,-0.1388,5135.089555412,-2442.36931,-0.18175,-0.12182
13375,13524,NC1=C(N)NC=c(c12)c(N)c3c(c2)=C(N)C(N)=C(N3)N,LWMYLJNQIBQAEB-UHFFFAOYSA-N,-3.129,297.01023,-51.91427,549.66466,6.35497,-1325.68196,-0.16015,-0.12033,-1325.73491,-0.16363,-0.12215,2254.740016371,-1067.84128,-0.13418,-0.08315
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13472,13621,C1=CNC=c(c12)cc3c(c2)=CC=C(N3)O,NRBNNZDMTJXHAZ-UHFFFAOYSA-N,-2.216,347.49059,-51.03924,596.38137,6.73837,-3065.72898,-0.19337,-0.14248,-3065.78862,-0.17956,-0.13093,4268.161763469,-968.69901,-0.12734,-0.08012
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13558,13707,FC1=C(F)NC(F)=c(c12)cc3c(c2F)=C(F)C=C(F)N3,PDZYNQQVUQDQKI-UHFFFAOYSA-N,-4.421,218.14286,-32.76113,407.46491,5.18797,-797.5415,-0.11378,-0.06157,-797.58006,-0.12232,-0.06886,1153.2416607,-793.28445,-0.09629,-0.0459
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13562,13711,FC1=CNC=c(c12)c(F)c3c(c2)=CC(F)=CN3,PFAWQJGNPDNQFO-UHFFFAOYSA-N,-3.107,215.17926,-32.2177,403.29057,5.15371,-722.38282,-0.10192,-0.05252,-722.41966,-0.11403,-0.06335,1020.39272155,-797.54601,-0.1109,-0.06107
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13569,13718,C1=CNC(N)=c(c12)c(N)c3c(c2)=C(N)C=CN3,PHRKVVVOPOYEDG-UHFFFAOYSA-N,-3.077,294.28353,-41.84237,525.33461,6.1553,-1818.91586,-0.15128,-0.1089,-1818.9645,-0.14463,-0.10301,2106.97289369,-797.54209,-0.10649,-0.05427
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13571,13720,C1=C(F)NC=c(c12)cc3c(c2F)=C(F)C=C(F)N3,PHYOBQFKDXHMSV-UHFFFAOYSA-N,-3.731,244.92075,-39.92371,451.67986,5.55083,-848.55572,-0.09954,-0.04911,-848.60098,-0.11233,-0.06117,1426.645552406,-1818.94153,-0.15168,-0.10405
13572,13721,OC1=CNC(O)=c(c12)c(O)c3c(c2)=C(O)C(O)=CN3,PILASMRORHPTMN-UHFFFAOYSA-N,-2.716,315.52504,-35.80522,557.09972,6.41599,-2442.34166,-0.17963,-0.12842,-2442.38142,-0.16981,-0.11922,3154.231163469,-3689.19075,-0.19704,-0.14929
13573,13722,O=C(O)C1=C(C(=O)O)NC=c(c12)cc3c(c2)=CC=CN3,PJMREXIPUFMKIY-UHFFFAOYSA-N,-2.5,351.80352,-37.05484,572.43236,6.54182,-3065.75599,-0.20384,-0.13842,-3065.79722,-0.19118,-0.12528,4314.907590678,-947.8528,-0.10584,-0.05937
13574,13723,C1=CNC(O)=c(c12)cc3c(c2)=C(O)C=C(N3)O,PJVHNJJUPRKCKX-UHFFFAOYSA-N,-2.392,360.11051,-43.65957,634.08648,7.0478,-3065.73912,-0.19018,-0.1424,-3065.7897,-0.17761,-0.12724,4075.000594027,-627.38578,-0.10715,-0.05757
13575,13724,FC1=C(F)NC=c(c12)cc3c(c2F)=C(F)C=C(F)N3,PJWBJKVFUTUWNA-UHFFFAOYSA-N,-4.197,209.87652,-27.18863,395.82396,5.09244,-647.22954,-0.10623,-0.057,-647.26179,-0.11777,-0.06701,908.254349303,-1023.01014,-0.09547,-0.04676
13576,13725,C1=CNC(N)=c(c12)cc3c(c2)=CC(N)=CN3,PJYDZSAGGVLKIC-UHFFFAOYSA-N,-2.863,257.44341,-39.45985,472.04781,5.71799,-948.8807,-0.13314,-0.10607,-948.92263,-0.13577,-0.11016,1390.322830635,-4935.9949,-0.23147,-0.17144
13577,13726,OC1=C(O)NC(O)=c(c12)cc3c(c2)=CC=CN3,PKPAWNZZGBEWJR-UHFFFAOYSA-N,-2.694,231.17442,-17.53666,429.37719,5.3678,-968.67952,-0.13052,-0.07362,-968.70008,-0.13005,-0.07346,1247.634099755,-959.17228,-0.08631,-0.04026
13578,13727,C1=C(N)NC=c(c12)c(N)c3c(c2)=CC=C(N3)N,PLJXWIYFBMYEBX-UHFFFAOYSA-N,-3.048,222.85036,-40.20549,413.4965,5.23747,-872.68906,-0.10907,-0.05853,-872.7331,-0.11932,-0.06718,1293.669262438,-848.58825,-0.09119,-0.04062
13579,13728,O=S(=O)(O)C(=C1)NC=c(c12)c(S(=O)(=O)O)c3c(c2)=CC=CN3,PLKZDPCBITZNGL-UHFFFAOYSA-N,-1.582,228.81425,-51.41052,423.88834,5.32275,-947.8394,-0.10499,-0.05562,-947.89284,-0.11521,-0.06571,1403.37058057,-722.40032,-0.11187,-0.05801
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13581,13730,OC1=CNC(O)=c(c12)cc3c(c2O)=CC(O)=C(N3)O,PMKJRFUWCFXLIA-UHFFFAOYSA-N,-2.691,363.47856,-74.42878,628.72244,7.00378,-1890.84114,-0.19445,-0.14971,-1890.91394,-0.1915,-0.14711,3902.695181482,-1137.26575,-0.1535,-0.11247
13582,13731,C1=CNC=c(c12)cc3c(c2N)=CC=CN3,PMRPAOGUYROKKK-UHFFFAOYSA-N,-2.401,247.28831,-46.94356,451.4451,5.54891,-848.55585,-0.10028,-0.05331,-848.60909,-0.11375,-0.06584,1409.756124514,-848.57383,-0.09435,-0.05049
13583,13732,C1=C(O)NC(O)=c(c12)cc3c(c2O)=C(O)C(O)=C(N3)O,PNDCMTFOJOTSGR-UHFFFAOYSA-N,-2.74,225.58487,-50.62861,419.57719,5.28737,-872.67794,-0.10471,-0.05584,-872.7333,-0.116,-0.06506,1259.271732415,-1514.05854,-0.17962,-0.13948
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13585,13734,C1=C(N)NC(N)=c(c12)c(N)c3c(c2N)=C(N)C(N)=C(N3)N,PPYICLXIGUMVIX-UHFFFAOYSA-N,-3.113,229.40764,-17.55548,425.08598,5.33258,-968.68343,-0.13016,-0.07728,-968.70434,-0.13095,-0.07733,1263.840369618,-872.70573,-0.10798,-0.05232
13586,13735,C1=C(N)NC(N)=c(c12)c(N)c3c(c2)=C(N)C=C(N3)N,PRILMNNFLQXLJC-UHFFFAOYSA-N,-3.632,224.10764,-18.15779,417.38547,5.26939,-869.52642,-0.12328,-0.06791,-869.5483,-0.12585,-0.07018,1135.765705553,-3065.77828,-0.19104,-0.14006
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13801,13950,O=C(O)C1=C(C(=O)O)NC(C(=O)O)=c(c12)cc3c(c2)=C(C(=O)O)C=CN3,UPBKCYVPAFPUGB-UHFFFAOYSA-N,-1.81,265.45985,-46.78066,485.84102,5.83119,-959.1536,-0.10406,-0.05068,-959.20434,-0.11413,-0.06011,1692.548803615,-793.27643,-0.1036,-0.05501
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13805,13954,FC1=CNC(F)=c(c12)cc3c(c2)=CC(F)=CN3,UQLCVTAZKAGRDP-UHFFFAOYSA-N,-3.102,218.86489,-26.79396,406.42971,5.17947,-682.66773,-0.10027,-0.0552,-682.70003,-0.11178,-0.06584,1037.86330434,-1325.69835,-0.16441,-0.12619
13806,13955,C1=CNC=c(c12)cc3c(c2)=CC(O)=CN3,UQZNQEVZAMDAJF-UHFFFAOYSA-N,-2.229,236.35334,-33.71214,433.4186,5.40097,-793.25628,-0.08699,-0.04427,-793.29576,-0.10084,-0.05669,1287.032737856,-797.54346,-0.11358,-0.06453
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13811,13960,FC1=C(F)NC=c(c12)cc3c(c2)=C(F)C=C(F)N3,UUIKPBUALFGGOF-UHFFFAOYSA-N,-3.986,294.28902,-44.14373,525.31752,6.15516,-1818.92152,-0.1576,-0.1123,-1818.9734,-0.1525,-0.10437,2147.372951913,-1702.4893,-0.18826,-0.14024
13812,13961,C1=C(F)NC=c(c12)cc3c(c2)=CC(F)=CN3,UUVYJUKEVIEMKT-UHFFFAOYSA-N,-2.98,452.01054,-49.094,683.86603,7.45633,-4935.94481,-0.23652,-0.18011,-4935.9998,-0.22154,-0.16454,8172.215136155,-947.84487,-0.09828,-0.05035
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13818,13967,C1=C(O)NC=c(c12)cc3c(c2)=CC(O)=CN3,VAUQRZTZDLTKGX-UHFFFAOYSA-N,-2.452,407.14016,-57.34231,683.11374,7.45016,-3689.15226,-0.20689,-0.15331,-3689.21675,-0.19202,-0.13629,5212.3948666,-848.57182,-0.09423,-0.04562
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13820,13969,OC1=C(O)NC(O)=c(c12)cc3c(c2)=C(O)C(O)=CN3,VBYSQBACALPVDG-UHFFFAOYSA-N,-2.686,421.10802,-54.49806,665.67204,7.30702,-4312.53742,-0.21705,-0.16608,-4312.60051,-0.20058,-0.15057,6651.270324887,-947.84869,-0.1009,-0.05616
13821,13970,C1=CNC(O)=c(c12)cc3c(c2O)=C(O)C=CN3,VCWLNIUMTLINTF-UHFFFAOYSA-N,-2.46,337.3851,-47.80034,589.27071,6.68001,-2442.33399,-0.16891,-0.12025,-2442.38731,-0.15651,-0.10809,2921.910090983,-1818.93706,-0.1533,-0.10767
13822,13971,C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2S(=O)(=O)O)=CC=C(N3)S(=O)(=O)O,VDBLDJZIIXEKEZ-UHFFFAOYSA-N,-1.338,227.91069,-18.06482,421.52794,5.30338,-968.68434,-0.12942,-0.07661,-968.7059,-0.13068,-0.07735,1275.273080733,-2442.35584,-0.17412,-0.12821
13823,13972,OC1=CNC=c(c12)c(O)c3c(c2O)=CC(O)=CN3,VDLVFTDFRFXBRO-UHFFFAOYSA-N,-2.653,228.71925,-41.26355,423.58709,5.32028,-947.84743,-0.10956,-0.05433,-947.89252,-0.11807,-0.06204,1404.657370784,-671.2447,-0.11536,-0.05871
13824,13973,C1=C(N)NC=c(c12)cc3c(c2N)=CC=C(N3)N,VEEABVMWUZNCAP-UHFFFAOYSA-N,-3.051,319.23501,-54.3281,561.26448,6.45017,-1514.07728,-0.18126,-0.1454,-1514.13045,-0.17439,-0.13882,2670.123573375,-770.39448,-0.12096,-0.07187
13825,13974,O=C(O)C(=C1)NC=c(c12)cc3c(c2)=CC(C(=O)O)=C(N3)C(=O)O,VEHHJYCDVPYIQV-UHFFFAOYSA-N,-2.274,223.66619,-16.48609,416.66012,5.26343,-869.53293,-0.12646,-0.0725,-869.55237,-0.12872,-0.07404,1140.074157429,-1818.93423,-0.15671,-0.11322
13826,13975,C1=CNC(N)=c(c12)c(N)c3c(c2N)=C(N)C(N)=CN3,VETUKNMFCGOQAN-UHFFFAOYSA-N,-3.844,294.9742,-53.76373,523.00422,6.13618,-1325.67479,-0.1691,-0.1335,-1325.73027,-0.16709,-0.1255,2242.064017144,-737.98315,-0.10718,-0.05555
13827,13976,O=S(=O)(O)C1=C(S(=O)(=O)O)NC=c(c12)c(S(=O)(=O)O)c3c(c2)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,VFMKVZKCUGNDIS-UHFFFAOYSA-N,-0.623,315.20529,-53.40407,578.22121,6.58933,-1514.07669,-0.18688,-0.14129,-1514.12936,-0.17976,-0.13677,2730.873910691,-1137.29685,-0.16453,-0.11232
13828,13977,C1=C(O)NC(O)=c(c12)c(O)c3c(c2O)=CC(O)=CN3,VFMWAMRCGMHSSD-UHFFFAOYSA-N,-2.691,257.80624,-40.35474,467.47773,5.68048,-903.86255,-0.10152,-0.04821,-903.90757,-0.11223,-0.05814,1542.387978784,-797.54312,-0.11094,-0.06376
13829,13978,O=S(=O)(O)C1=CNC=c(c12)cc3c(c2)=CC=C(N3)S(=O)(=O)O,VFOFMRKYHLAFSO-UHFFFAOYSA-N,-1.756,240.5189,-40.15036,443.00203,5.47962,-793.27177,-0.09222,-0.03719,-793.31753,-0.10843,-0.0496,1264.912551714,-968.69087,-0.13031,-0.07867
13830,13979,O=S(=O)(O)C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2)=C(S(=O)(=O)O)C=CN3,VGZFWRLGXJOUBX-UHFFFAOYSA-N,-1.291,230.80979,-40.4369,424.47093,5.32753,-1023.00406,-0.11316,-0.06783,-1023.04771,-0.12265,-0.07562,1587.055744154,-948.90354,-0.15086,-0.10432
13831,13980,C1=CNC=c(c12)cc3c(c2)=CC=C(F)N3,VHKBSQIJUNPCDP-UHFFFAOYSA-N,-2.493,226.50001,-48.35959,422.1575,5.30855,-872.68341,-0.10198,-0.05062,-872.73832,-0.11641,-0.06363,1266.506809615,-848.58024,-0.09749,-0.04916
13832,13981,FC1=CNC=c(c12)cc3c(c2)=CC(F)=CN3,VILYJHVAOPMZFC-UHFFFAOYSA-N,-2.934,326.98489,-46.18161,594.09056,6.71957,-2442.32931,-0.17139,-0.11959,-2442.38105,-0.163,-0.11167,3089.6300085,-1514.08765,-0.1835,-0.13485
13833,13982,C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2)=CC=C(N3)S(=O)(=O)O,VIUSEQISCZTIRL-UHFFFAOYSA-N,-1.561,386.22143,-58.85877,662.57779,7.28163,-3065.73445,-0.18487,-0.14378,-3065.80035,-0.17122,-0.13027,3876.715451491,-4935.99494,-0.23296,-0.1758
13834,13983,NC1=C(N)NC=c(c12)cc3c(c2N)=CC=CN3,VIXJAUOZCXZPIE-UHFFFAOYSA-N,-3.075,214.73994,-19.65553,401.11445,5.13585,-770.38527,-0.11844,-0.06802,-770.4097,-0.12408,-0.07258,1037.203873531,-1818.93513,-0.1563,-0.10519
13835,13984,C1=CNC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2C(=O)O)=CC=CN3,VJMIEMUILTUBID-UHFFFAOYSA-N,-2.121,293.20971,-47.82168,522.02787,6.12816,-1325.67573,-0.17784,-0.12553,-1325.72457,-0.1764,-0.12467,2335.969569905,-1067.84,-0.13228,-0.07941
13836,13985,OC1=C(O)NC=c(c12)cc3c(c2)=CC(O)=CN3,VKFWAGZGIBGKCA-UHFFFAOYSA-N,-2.436,239.62808,-33.47027,440.89462,5.46232,-793.2694,-0.09985,-0.04772,-793.3089,-0.11141,-0.05868,1278.341006377,-3689.17151,-0.20406,-0.15155
13837,13986,FC1=C(F)NC=c(c12)cc3c(c2)=C(F)C(F)=CN3,VKOGAOWQTFYWGN-UHFFFAOYSA-N,-3.882,253.90407,-38.4976,464.76755,5.65824,-948.89122,-0.14074,-0.10135,-948.93189,-0.14466,-0.10844,1422.183415265,-760.5001,-0.13763,-0.07821
13838,13987,C1=CNC=c(c12)c(C(=O)O)c3c(c2)=CC=C(N3)C(=O)O,VKOUSFPNYVHYRZ-UHFFFAOYSA-N,-2.925,318.9465,-59.63232,593.52322,6.71491,-1514.06442,-0.17768,-0.13024,-1514.12419,-0.17593,-0.12831,2757.031918897,-903.87606,-0.10439,-0.05061
13839,13988,NC1=C(N)NC(N)=c(c12)cc3c(c2)=CC(N)=C(N3)N,VKXQNFUHIGOYFG-UHFFFAOYSA-N,-3.126,232.21647,-18.0213,426.02976,5.34033,-1067.82897,-0.13479,-0.08889,-1067.8508,-0.13397,-0.08677,1424.317984081,-770.40036,-0.12264,-0.06482
13840,13989,C1=CNC(C(=O)O)=c(c12)c(C(=O)O)c3c(c2C(=O)O)=C(C(=O)O)C=C(N3)C(=O)O,VLGYGKFVOJAZIG-UHFFFAOYSA-N,-1.826,273.93029,-41.78106,492.20071,5.88338,-1137.29453,-0.15079,-0.11535,-1137.33645,-0.1556,-0.11787,1829.535304924,-1098.1719,-0.10992,-0.06977
13841,13990,O=S(=O)(O)C1=C(S(=O)(=O)O)NC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C=C(N3)S(=O)(=O)O,VLMGMEWYBPDMKR-UHFFFAOYSA-N,-0.743,234.23557,-33.52336,434.43364,5.4093,-793.25285,-0.10228,-0.05662,-793.29184,-0.11348,-0.0676,1304.897723672,-903.8702,-0.09951,-0.04917
13842,13991,C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2)=CC(=CN3)S(=O)(=O)O,VLYXWWPXDDLOCF-UHFFFAOYSA-N,-1.76,220.02333,-15.95165,407.83944,5.19104,-869.53656,-0.12514,-0.07491,-869.55591,-0.12939,-0.07765,1170.565949354,-959.1734,-0.10388,-0.05071
13843,13992,C1=CNC(F)=c(c12)c(F)c3c(c2)=C(F)C(F)=C(F)N3,VMCBBWCDHOZKGJ-UHFFFAOYSA-N,-4.175,316.1572,-36.20472,556.42059,6.41042,-2442.34359,-0.18267,-0.1215,-2442.38411,-0.1731,-0.11008,3184.727637073,-869.5404,-0.12652,-0.07484
13844,13993,O=S(=O)(O)C1=C(S(=O)(=O)O)NC(S(=O)(=O)O)=c(c12)cc3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C=CN3,VMGXSHNJINJUJA-UHFFFAOYSA-N,-0.718,242.29062,-41.84172,447.10218,5.51326,-793.26929,-0.10062,-0.04812,-793.3166,-0.11378,-0.0597,1257.210230043,-770.39743,-0.12075,-0.07046
13845,13994,C1=CNC=c(c12)c(C(=O)O)c3c(c2)=CC=CN3,VMUVSAUVGSOQCX-UHFFFAOYSA-N,-2.547,214.94874,-29.39127,403.5558,5.15589,-722.38173,-0.11072,-0.06183,-722.417,-0.11927,-0.06976,1023.922264542,-3065.77831,-0.18565,-0.14181
13846,13995,NC1=C(N)NC(N)=c(c12)c(N)c3c(c2N)=CC=C(N3)N,VNRQLVKXYZUJBR-UHFFFAOYSA-N,-3.169,288.06253,-37.96357,506.32094,5.99926,-1818.92251,-0.15598,-0.10458,-1818.96682,-0.15231,-0.10066,2197.216488453,-682.67927,-0.10033,-0.05529
13847,13996,C1=C(F)NC=c(c12)cc3c(c2)=CC=C(F)N3,VOLGTKDRAKYWMU-UHFFFAOYSA-N,-3.083,384.79455,-42.88459,619.03626,6.92429,-3689.15452,-0.2162,-0.15959,-3689.20298,-0.1999,-0.14184,5429.166230235,-793.27157,-0.08729,-0.0445
13848,13997,OC1=C(O)NC(O)=c(c12)c(O)c3c(c2O)=C(O)C(O)=CN3,VPFJSGPCOUHFEB-UHFFFAOYSA-N,-2.651,254.49282,-34.79813,465.88771,5.66743,-948.89982,-0.14664,-0.11021,-948.93514,-0.1511,-0.11564,1430.663030168,-737.9821,-0.09938,-0.05045
13849,13998,NC1=CNC(N)=c(c12)c(N)c3c(c2N)=CC(N)=C(N3)N,VPFULFSANUAVGJ-UHFFFAOYSA-N,-3.261,234.57973,-17.03072,432.07474,5.38994,-1067.82841,-0.13593,-0.0798,-1067.84825,-0.13468,-0.07902,1404.731207791,-1325.66543,-0.17153,-0.12734
13850,13999,NC1=C(N)NC(N)=c(c12)c(N)c3c(c2N)=CC(N)=C(N3)N,VPJXPVLRZYWDCK-UHFFFAOYSA-N,-3.224,295.92218,-53.18135,526.83252,6.16759,-1325.66933,-0.1759,-0.14046,-1325.72599,-0.17124,-0.13111,2231.823890723,-1325.69601,-0.16853,-0.13516
13851,14000,FC1=C(F)NC=c(c12)cc3c(c2F)=CC=CN3,VRBIHMAVJWREDD-UHFFFAOYSA-N,-3.12,226.47456,-39.97033,418.13401,5.27553,-947.84765,-0.10391,-0.05232,-947.89371,-0.1151,-0.06219,1434.837701488,-848.58319,-0.09164,-0.04074
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13897,14046,C1=CNC(C(=O)O)=c(c12)cc3c(c2)=CC=C(N3)C(=O)O,WODYSVOPBSGQFO-UHFFFAOYSA-N,-2.334,392.27941,-55.00499,674.33496,7.37811,-3689.15135,-0.20949,-0.15446,-3689.21386,-0.19255,-0.13473,5281.397300166,-1166.98957,-0.14043,-0.09296
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13997,14146,C1=C(N)NC=c(c12)cc3c(c2)=C(N)C=CN3,YMNUBEJTAWWGFO-UHFFFAOYSA-N,-2.87,289.56111,-39.22114,514.851,6.06926,-1818.92538,-0.15401,-0.09618,-1818.96982,-0.14782,-0.09036,2151.995973673,-1514.10132,-0.1692,-0.13764
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14006,14155,OC1=C(O)NC=c(c12)cc3c(c2O)=CC=CN3,YSRPDCGCMIONQA-UHFFFAOYSA-N,-2.655,222.72008,-33.37376,413.03067,5.23365,-872.68828,-0.11652,-0.06923,-872.7272,-0.12529,-0.07732,1298.957956413,-797.54711,-0.10797,-0.05992
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14064,14213,C1=C(O)NC(O)=c(c12)c(O)c3c(c2O)=C(O)C=C(N3)O,ZVOGZUFVLYSBKX-UHFFFAOYSA-N,-2.761,217.95472,-17.43542,403.52424,5.15563,-967.49067,-0.21838,-0.13863,-967.50467,-0.2166,-0.13634,1260.689962643,-1098.17458,-0.10887,-0.05871
14065,14214,C1=C(F)NC=c(c12)c(F)c3c(c2)=C(F)C(F)=C(F)N3,ZXFODRKADAVKIN-UHFFFAOYSA-N,-4.204,223.35011,-43.06052,415.83258,5.25664,-946.68513,-0.18428,-0.10126,-946.7299,-0.19269,-0.11108,1365.00101626,-2442.35516,-0.17675,-0.12753
14066,14215,O=S(=O)(O)C1=C(S(=O)(=O)O)NC(S(=O)(=O)O)=c(c12)c(S(=O)(=O)O)c3c(c2)=CC(=CN3)S(=O)(=O)O,ZXTBXHIBVPHNBE-UHFFFAOYSA-N,-0.629,266.39516,-46.9448,480.53668,5.78765,-1136.04622,-0.20527,-0.15202,-1136.088,-0.23399,-0.15331,1815.161146798,-947.84957,-0.10181,-0.05415
14067,14216,OC1=CNC=c(c12)c(O)c3c(c2O)=CC=C(N3)O,ZXTFJONUPYZZFX-UHFFFAOYSA-N,-2.693,217.83692,-42.79448,406.79748,5.18249,-871.5128,-0.17882,-0.10642,-871.55799,-0.1833,-0.11727,1239.617264042,-570.8896,-0.19657,-0.12172
14068,14217,C1=C(F)NC=c(c12)cc3c(c2F)=C(F)C=CN3,ZXTXVBXKRVRCNZ-UHFFFAOYSA-N,-3.015,207.6542,-16.58134,389.56709,5.04109,-769.19345,-0.21188,-0.13063,-769.20636,-0.21762,-0.13166,1001.954008569,-1165.80762,-0.22544,-0.14391
14069,14218,C1=C(O)NC(O)=c(c12)c(O)c3c(c2)=C(O)C(O)=CN3,ZYBYSTAVHQHJKT-UHFFFAOYSA-N,-2.683,217.80406,-28.17206,404.22581,5.16139,-759.26368,-0.19809,-0.13437,-759.28893,-0.2204,-0.13831,1094.852381601,-3687.94552,-0.26217,-0.20472
14070,14219,C1=CNC=c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)=CC=CN3,ZYELKFAMTXPDHM-UHFFFAOYSA-N,-1.849,229.07714,-15.997,419.18682,5.28417,-1165.7649,-0.21569,-0.14624,-1165.77645,-0.21969,-0.14209,1538.756790298,-736.80559,-0.16781,-0.09259
14071,14220,O=S(=O)(O)C1=C(S(=O)(=O)O)NC=c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)=CC(S(=O)(=O)O)=C(N3)S(=O)(=O)O,ZYFUGDAIWQYMDB-UHFFFAOYSA-N,-0.637,208.51408,-35.73503,388.98318,5.03629,-796.34281,-0.1812,-0.1091,-796.38118,-0.18621,-0.11854,1139.999109138,-1066.64294,-0.21508,-0.14203
14072,14221,OC1=C(O)NC(O)=c(c12)cc3c(c2O)=C(O)C(O)=C(N3)O,ZYOGMOHDLVMFPY-UHFFFAOYSA-N,-2.857,216.65806,-49.59435,400.2295,5.12859,-946.66523,-0.17613,-0.10145,-946.71944,-0.1806,-0.11051,1414.924005109,-736.79815,-0.16623,-0.0974
14073,14222,C1=CNC(S(=O)(=O)O)=c(c12)cc3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)C=CN3,ZYPCZAAJZHDGHH-UHFFFAOYSA-N,-1.212,232.96713,-15.01145,429.17695,5.36616,-1165.79208,-0.23396,-0.14963,-1165.80262,-0.22624,-0.14116,1504.670961882,-868.34364,-0.20754,-0.13412
14074,14223,OC1=C(O)NC(O)=c(c12)c(O)c3c(c2)=CC=C(N3)O,ZZNYBJSMVZYSJL-UHFFFAOYSA-N,-2.681,230.42224,-16.3144,422.84418,5.31418,-1165.77716,-0.22397,-0.14628,-1165.78958,-0.22247,-0.13992,1526.774225737,-736.79239,-0.16521,-0.099
14075,14224,c1cccc(c12)cc3c(c2)cnnc3,YMRMWSXLJHDGQT-UHFFFAOYSA-N,-3.025,269.32969,-28.02424,475.97356,5.75021,-1817.69062,-0.21801,-0.1671,-1817.71777,-0.23839,-0.15922,2261.66579531,-871.53519,-0.18784,-0.10475
14076,14225,Fc1ccc(F)c(c12)c(F)c3c(c2F)c(F)nnc3F,AAJDHQJNTNHDAW-UHFFFAOYSA-N,-4.619,340.21929,-35.42479,563.62595,6.46955,-3064.48218,-0.22697,-0.18621,-3064.51433,-0.24041,-0.17511,4225.849685063,-902.7004,-0.14049,-0.08072
14077,14226,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,AASXKEHIODMXDX-UHFFFAOYSA-N,-0.789,212.58449,-17.88274,395.86017,5.09273,-868.33379,-0.20653,-0.13548,-868.34803,-0.21423,-0.13567,1127.060963937,-1136.06468,-0.21948,-0.15803
14078,14227,c1ccc(N)c(c12)c(N)c3c(c2)c(N)nnc3,ABQJQVRLEWJGEN-UHFFFAOYSA-N,-3.622,228.3681,-16.15689,417.84619,5.27317,-1165.78147,-0.22498,-0.14596,-1165.79365,-0.21931,-0.14109,1541.992338428,-2441.13127,-0.22207,-0.17778
14079,14228,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)cnnc3,ACIHBEKKYVYURB-UHFFFAOYSA-N,-4.445,343.68144,-34.7569,591.9798,6.70224,-3064.50457,-0.25137,-0.19356,-3064.53714,-0.25128,-0.17827,4077.533670855,-1324.44573,-0.21832,-0.16646
14080,14229,c1c(N)cc(N)c(c12)cc3c(c2N)cnnc3,AEDRZKBFBGDUMQ-UHFFFAOYSA-N,-3.598,215.62849,-17.89439,403.83729,5.1582,-868.3497,-0.21481,-0.13668,-868.36402,-0.21991,-0.13365,1101.172585845,-1136.06209,-0.21242,-0.14819
14081,14230,Fc1c(F)ccc(c12)cc3c(c2F)cnnc3,AGKMMAPPRNQJTF-UHFFFAOYSA-N,-3.744,221.47169,-43.20768,412.60219,5.23013,-946.69132,-0.1807,-0.09842,-946.7362,-0.19029,-0.10833,1383.487489369,-3064.54914,-0.25641,-0.19212
14082,14231,Nc1ccc(N)c(c12)cc3c(c2N)cnnc3,AHAJLMPKMAVWFJ-UHFFFAOYSA-N,-3.605,312.38972,-34.66148,566.87594,6.49622,-2441.09154,-0.24803,-0.17715,-2441.12409,-0.23796,-0.17044,3123.047968004,-626.19492,-0.18762,-0.11079
14083,14232,c1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)nnc3,AHKQJAMWAGATEM-UHFFFAOYSA-N,-2.956,284.86012,-57.88392,512.79122,6.05236,-1324.41613,-0.21339,-0.15476,-1324.46815,-0.23391,-0.15996,2269.290020507,-946.71086,-0.17593,-0.09837
14084,14233,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)nnc3,AHMAUXWDTOHFNN-UHFFFAOYSA-N,-4.229,430.31657,-40.54809,655.64291,7.22471,-4934.64595,-0.26614,-0.22731,-4934.6834,-0.26408,-0.21842,8261.684748294,-796.38791,-0.19231,-0.10954
14085,14234,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3,AHUXEYNHEROGHE-UHFFFAOYSA-N,-2.89,210.44655,-32.80189,393.88777,5.07655,-796.36378,-0.18794,-0.10562,-796.39731,-0.19394,-0.11424,1131.515579949,-1136.0443,-0.21239,-0.14655
14086,14235,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)cnnc3,AJFUEPNCTJUENP-UHFFFAOYSA-N,-1.152,307.1898,-65.94877,568.06258,6.50596,-1512.79935,-0.22304,-0.1704,-1512.85956,-0.24284,-0.16913,2724.076622617,-1066.65362,-0.22282,-0.14186
14087,14236,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,AJJKXZDQRVLWCN-UHFFFAOYSA-N,-2.777,213.38888,-34.06892,396.50393,5.09802,-871.52277,-0.17589,-0.10165,-871.5585,-0.18468,-0.11132,1274.435203559,-946.70173,-0.1769,-0.10115
14088,14237,O=C(O)c1cccc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,AKUPVNOQXPSYFW-UHFFFAOYSA-N,-2.899,226.2589,-15.68732,418.03371,5.27471,-1066.64264,-0.22161,-0.14352,-1066.65409,-0.22412,-0.13851,1370.805544758,-947.67801,-0.20991,-0.14402
14089,14238,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,AMPSYYCYXMGAIU-UHFFFAOYSA-N,-1.031,381.10381,-36.34102,606.31614,6.8199,-3687.89499,-0.25639,-0.20824,-3687.92904,-0.25946,-0.19604,5360.174804026,-871.55303,-0.17879,-0.1009
14090,14239,c1c(N)ccc(c12)cc3c(c2)cnnc3,AMTPTMBUCWYNIK-UHFFFAOYSA-N,-2.984,209.67978,-40.82745,392.0678,5.06161,-796.33641,-0.1837,-0.11438,-796.38023,-0.18856,-0.12018,1122.548486566,-946.67585,-0.17978,-0.1061
14091,14240,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)nnc3O,AOQIKRGGYBFXGQ-UHFFFAOYSA-N,-2.798,266.33439,-49.11759,478.94274,5.77457,-1136.04093,-0.20726,-0.14743,-1136.08647,-0.2324,-0.14766,1820.907239231,-1512.82678,-0.21453,-0.16302
14092,14241,c1c(O)ccc(c12)cc3c(c2)c(O)nnc3O,APDHKLSZWFAUAG-UHFFFAOYSA-N,-3.037,270.61111,-47.66276,489.63304,5.86231,-1136.0524,-0.21087,-0.15271,-1136.09336,-0.23255,-0.1553,1766.072700462,-2441.11829,-0.23343,-0.1742
14093,14242,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,APQDXTAICWVMSE-UHFFFAOYSA-N,-2.824,229.03967,-15.55296,420.11512,5.29179,-1165.79721,-0.23005,-0.14584,-1165.80865,-0.22329,-0.13981,1536.22152793,-1889.58716,-0.23309,-0.17377
14094,14243,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)nnc3,AQQWEKHPDRHEPM-UHFFFAOYSA-N,-4.459,408.76394,-47.76101,657.77049,7.24217,-4311.28046,-0.26321,-0.21833,-4311.32833,-0.26362,-0.20205,6619.216367442,-847.39377,-0.1627,-0.09547
14095,14244,Oc1cccc(c12)c(O)c3c(c2O)c(O)nnc3O,AQWVCGXBQSOYIE-UHFFFAOYSA-N,-2.776,308.76975,-66.97893,569.97816,6.52168,-1512.80263,-0.21735,-0.15895,-1512.86422,-0.24018,-0.16231,2731.560247734,-796.38234,-0.19051,-0.10743
14096,14245,O=C(O)c(c1)ccc(c12)cc3c(c2)c(C(=O)O)nnc3,AQYIKURQQRCTRW-UHFFFAOYSA-N,-3.081,212.24301,-17.92202,395.47642,5.08958,-868.3384,-0.21463,-0.13351,-868.35337,-0.21599,-0.13291,1135.049899597,-1701.21258,-0.22566,-0.16485
14097,14246,c1cccc(c12)c(O)c3c(c2O)c(O)nnc3O,ARFCPNNRMBAYGK-UHFFFAOYSA-N,-2.871,234.33626,-15.40387,426.61547,5.34513,-1264.92264,-0.22768,-0.14922,-1264.93368,-0.2223,-0.14278,1686.832288709,-1817.70695,-0.22856,-0.15693
14098,14247,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)cnnc3,AUFNUHDOCWERLG-UHFFFAOYSA-N,-2.895,230.49664,-47.43385,425.5442,5.33634,-792.09266,-0.16228,-0.09007,-792.14263,-0.17104,-0.10247,1240.736180213,-2441.12771,-0.24958,-0.16861
14099,14248,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,AUTWFMHIRQGKRU-UHFFFAOYSA-N,-2.839,276.56173,-34.76033,485.70182,5.83004,-1817.69633,-0.23192,-0.15713,-1817.73038,-0.23509,-0.15091,2176.875462814,-3064.53372,-0.24307,-0.18822
14100,14249,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,AVUGIANQVHQBBK-UHFFFAOYSA-N,-0.849,333.54962,-77.09462,606.83071,6.82412,-1701.1853,-0.22408,-0.16602,-1701.25539,-0.24126,-0.17132,3220.261431249,-4311.32538,-0.2817,-0.21773
14101,14250,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,AWZXAWRRFCPOTJ-UHFFFAOYSA-N,-2.228,219.8324,-34.25747,407.68561,5.18978,-736.79384,-0.17104,-0.09602,-736.82891,-0.17716,-0.10489,1127.807065323,-847.40545,-0.15172,-0.08776
14102,14251,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)cnnc3,AXTNRXASGLTYMW-UHFFFAOYSA-N,-4.114,226.9563,-15.66395,420.04194,5.29119,-1066.65223,-0.23111,-0.14637,-1066.66373,-0.22286,-0.1396,1367.310939557,-4311.31145,-0.25714,-0.21293
14103,14252,c1cc(O)cc(c12)cc3c(c2O)c(O)nnc3,AXZVKZHTXJKQHW-UHFFFAOYSA-N,-3.396,224.98604,-16.1372,415.37501,5.25289,-1066.64089,-0.22202,-0.14412,-1066.65296,-0.21996,-0.13965,1382.542260426,-736.7882,-0.1601,-0.09747
14104,14253,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,AYOINWGEDLKPHS-UHFFFAOYSA-N,-2.209,219.05347,-17.53593,406.31568,5.17854,-967.48106,-0.20958,-0.13975,-967.49484,-0.21673,-0.13755,1250.514448548,-796.37336,-0.19006,-0.11001
14105,14254,c1cccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,AYUKAXSCKPNWGO-UHFFFAOYSA-N,-1.257,260.17376,-48.26541,468.96847,5.69272,-1136.03063,-0.20733,-0.14778,-1136.07505,-0.23109,-0.15083,1870.236189573,-967.50627,-0.21979,-0.13789
14106,14255,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,AYZQZAHVEDFUMI-UHFFFAOYSA-N,-1.019,222.6225,-50.56918,410.22305,5.21061,-1021.8236,-0.18227,-0.10556,-1021.87794,-0.18283,-0.11209,1534.479144439,-946.70362,-0.18371,-0.10066
14107,14256,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,AZHDOIZAMZSQGQ-UHFFFAOYSA-N,-1.077,375.46771,-47.47802,659.88972,7.25957,-3687.88123,-0.25759,-0.20644,-3687.92966,-0.25889,-0.19175,5341.208215953,-1136.06466,-0.20637,-0.15156
14108,14257,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,AZQIVZWHIDHCJM-UHFFFAOYSA-N,-0.754,382.58312,-50.77664,650.71223,7.18425,-3687.87717,-0.25292,-0.20868,-3687.92856,-0.25611,-0.19511,5313.825963515,-871.52814,-0.17843,-0.10605
14109,14258,Nc1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)nnc3,AZRIQWNMZHPYLC-UHFFFAOYSA-N,-4.192,284.73548,-55.8535,535.17346,6.23605,-1324.42012,-0.20993,-0.16215,-1324.47053,-0.23936,-0.16348,2284.102426472,-769.20618,-0.21357,-0.13007
14110,14259,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,AZXSHCWEIWWQRU-UHFFFAOYSA-N,-0.85,228.69993,-40.10897,421.17126,5.30045,-792.09273,-0.16389,-0.09178,-792.13454,-0.17073,-0.10262,1246.797915628,-759.27634,-0.19963,-0.13389
14111,14260,Nc1cccc(c12)c(N)c3c(c2N)cnnc3,BANPMOPKWGMBIW-UHFFFAOYSA-N,-3.567,307.53817,-65.84454,572.08655,6.53898,-1512.79794,-0.22365,-0.16255,-1512.85748,-0.23795,-0.17039,2755.138162955,-1165.78399,-0.21791,-0.14523
14112,14261,c1cc(O)cc(c12)c(O)c3c(c2)c(O)nnc3,BAZCWPVWZDQADI-UHFFFAOYSA-N,-3.399,214.54683,-38.64989,399.96007,5.12638,-871.51882,-0.17979,-0.10631,-871.55893,-0.1872,-0.11272,1257.311367315,-796.35753,-0.18071,-0.10866
14113,14262,Fc1ccc(F)c(c12)cc3c(c2F)c(F)nnc3,BBSIFNUIZYAXPS-UHFFFAOYSA-N,-4.131,216.8748,-15.89231,400.57031,5.13139,-967.49048,-0.21901,-0.13769,-967.50263,-0.21746,-0.1366,1268.958640644,-946.68239,-0.17555,-0.10082
14114,14263,Oc1c(O)c(O)cc(c12)cc3c(c2)c(O)nnc3O,BDVBNTHNBZNSLA-UHFFFAOYSA-N,-2.942,223.76734,-43.93889,412.43371,5.22875,-1021.83596,-0.17014,-0.09537,-1021.88283,-0.18019,-0.10685,1535.621155251,-1165.81091,-0.23488,-0.14873
14115,14264,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)cnnc3,BDWUJRCWPVJOTE-UHFFFAOYSA-N,-2.866,233.52085,-45.88362,433.03321,5.3978,-792.09977,-0.16492,-0.09359,-792.14866,-0.17798,-0.10478,1229.81307033,-1165.79528,-0.2256,-0.14537
14116,14265,Oc1c(O)cc(O)c(c12)cc3c(c2)c(O)nnc3,BEHCDTADILYGEF-UHFFFAOYSA-N,-3.019,228.593,-15.74892,418.46453,5.27824,-1165.7905,-0.22905,-0.14563,-1165.80232,-0.22243,-0.1396,1540.854763853,-1817.71116,-0.21923,-0.16647
14117,14266,c1cccc(c12)c(F)c3c(c2)c(F)nnc3,BFDOTNWKQUPRNF-UHFFFAOYSA-N,-3.66,226.67385,-41.56321,415.51855,5.25406,-1096.99532,-0.16811,-0.09742,-1097.03997,-0.1742,-0.10773,1695.091099475,-3064.51394,-0.22774,-0.18471
14118,14267,c1cccc(c12)cc3c(c2C(=O)O)cnnc3,BGPSCOBVGPQUMG-UHFFFAOYSA-N,-3.106,303.6347,-32.53246,521.60941,6.12473,-2441.08864,-0.22819,-0.18402,-2441.1208,-0.24175,-0.17264,3193.087970865,-868.34859,-0.20822,-0.13472
14119,14268,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)cnnc3,BGQCKSZEUKJOCO-UHFFFAOYSA-N,-4.509,378.59091,-35.50357,596.64792,6.74055,-3687.8832,-0.24662,-0.21385,-3687.91714,-0.25015,-0.20239,5432.598204064,-1165.80013,-0.22518,-0.14498
14120,14269,Oc1cccc(c12)c(O)c3c(c2O)cnnc3,BISZQBXDORNTOW-UHFFFAOYSA-N,-3.228,242.14626,-45.4089,438.01873,5.43872,-902.68158,-0.14195,-0.08059,-902.72954,-0.15015,-0.09423,1537.904748771,-3064.53907,-0.25213,-0.19212
14121,14270,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)nnc3,BLCHJOOCUOGPCG-UHFFFAOYSA-N,-2.856,222.28874,-40.48397,412.88004,5.23241,-736.79231,-0.16872,-0.09545,-736.83488,-0.17696,-0.10522,1111.744079365,-868.36318,-0.21625,-0.13598
14122,14271,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)nnc3F,BLPCUZHLYCYNCH-UHFFFAOYSA-N,-4.71,229.74079,-15.57857,420.89157,5.29816,-1165.78367,-0.22483,-0.14582,-1165.79505,-0.22277,-0.14028,1528.325853357,-946.70805,-0.18013,-0.09786
14123,14272,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)nnc3,BLWWEBDOULSUJV-UHFFFAOYSA-N,-4.634,237.56263,-47.47614,434.26489,5.40791,-847.38898,-0.15891,-0.08677,-847.43929,-0.16615,-0.09886,1374.287946389,-2441.12013,-0.24772,-0.1761
14124,14273,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)cnnc3,BMMMIMGKCBVUBY-UHFFFAOYSA-N,-1.251,214.44307,-39.03329,399.39564,5.12175,-871.51825,-0.17965,-0.10632,-871.55856,-0.18763,-0.11388,1256.794954083,-1324.43961,-0.21461,-0.15399
14125,14274,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)cnnc3,BNEYOUWKHAMVGU-UHFFFAOYSA-N,-0.791,350.37305,-42.53647,621.90143,6.9478,-3064.50744,-0.24655,-0.18988,-3064.54801,-0.25117,-0.1757,4030.042980097,-4934.69654,-0.2658,-0.22546
14126,14275,Fc1ccc(F)c(c12)cc3c(c2F)cnnc3,BOQBPNGGBMRCAB-UHFFFAOYSA-N,-3.83,219.86291,-16.27005,408.32993,5.19507,-967.49507,-0.21869,-0.14002,-967.50739,-0.22094,-0.13688,1243.002501304,-796.379,-0.18744,-0.10521
14127,14276,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)nnc3,BOYJZGMOPNOFMY-UHFFFAOYSA-N,-4.705,213.78643,-18.21838,399.04605,5.11888,-868.33667,-0.20615,-0.13504,-868.35152,-0.21654,-0.13441,1116.344751826,-1512.82894,-0.22438,-0.16928
14128,14277,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,BPYPNPCIBPANPB-UHFFFAOYSA-N,-0.9,281.40813,-55.59655,532.34992,6.21287,-1324.40513,-0.21852,-0.15441,-1324.45587,-0.23055,-0.16432,2338.815864304,-871.53796,-0.17538,-0.10117
14129,14278,c1c(F)cc(F)c(c12)cc3c(c2)c(F)nnc3,BQVNWRLTFHOGKU-UHFFFAOYSA-N,-3.852,229.86179,-43.49287,423.10205,5.3163,-792.09335,-0.16173,-0.08676,-792.13975,-0.17203,-0.09844,1242.526515719,-1066.65856,-0.2233,-0.14271
14130,14279,c1c(O)cc(O)c(c12)cc3c(c2O)c(O)nnc3O,BRTMMGSGTMNVAM-UHFFFAOYSA-N,-2.822,329.39863,-77.03601,600.84005,6.77496,-1701.1789,-0.22503,-0.16647,-1701.24917,-0.24176,-0.17104,3254.681869193,-3687.93563,-0.25708,-0.20664
14131,14280,c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,BRVORBCXHDZMLY-UHFFFAOYSA-N,-1.036,399.75155,-41.66842,642.72271,7.11868,-4311.27312,-0.26566,-0.22132,-4311.31346,-0.26395,-0.20728,6686.179073256,-796.35179,-0.18319,-0.11382
14132,14281,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,BRWDOHYJHUGKSL-UHFFFAOYSA-N,-3.266,208.70945,-17.78353,392.56271,5.06567,-769.19435,-0.21145,-0.13189,-769.2088,-0.21695,-0.13168,993.827454524,-1136.0597,-0.20848,-0.14696
14133,14282,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,BSJLBPCLOHBAKU-UHFFFAOYSA-N,-0.816,223.3448,-16.0146,410.83094,5.21559,-1066.63723,-0.22214,-0.14234,-1066.6494,-0.21967,-0.13871,1394.66048848,-1136.07268,-0.21221,-0.15206
14134,14283,c1ccc(O)c(c12)c(O)c3c(c2)c(O)nnc3,BSMDPURTQILJMS-UHFFFAOYSA-N,-3.19,206.14687,-34.92154,388.05469,5.02867,-721.18731,-0.18845,-0.11574,-721.22336,-0.19931,-0.12138,990.992979167,-1165.8154,-0.22916,-0.14486
14135,14284,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,BSOVALNMUUSUPD-UHFFFAOYSA-N,-2.948,214.99888,-18.14948,401.72314,5.14085,-868.33433,-0.20568,-0.13693,-868.34884,-0.2168,-0.13497,1108.235926878,-4311.32788,-0.26399,-0.2165
14136,14285,c1ccc(O)c(c12)c(O)c3c(c2O)c(O)nnc3,BTBLMEDWMCGACL-UHFFFAOYSA-N,-2.93,211.04236,-32.49553,396.06629,5.09442,-796.36794,-0.18926,-0.10771,-796.3999,-0.19532,-0.11421,1121.537035365,-1512.82991,-0.21851,-0.15818
14137,14286,Fc1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)nnc3,BVIFWEVYHYWEHV-UHFFFAOYSA-N,-4.46,232.27446,-42.94362,429.00616,5.36475,-792.08972,-0.1689,-0.09906,-792.13407,-0.17335,-0.10921,1235.020537271,-868.35274,-0.21617,-0.13292
14138,14287,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,BWNFGRHZMWJFRZ-UHFFFAOYSA-N,-0.793,210.8424,-35.80622,395.32154,5.08831,-796.35764,-0.19044,-0.1078,-796.3944,-0.19586,-0.11627,1127.461305032,-1264.94064,-0.22912,-0.14826
14139,14288,c1c(O)ccc(c12)c(O)c3c(c2O)cnnc3,BWWJEULKHHJWBL-UHFFFAOYSA-N,-3.352,224.46227,-52.45515,414.40766,5.24495,-1021.83802,-0.17863,-0.10025,-1021.89357,-0.18903,-0.10679,1525.810711279,-792.11084,-0.1619,-0.0896
14140,14289,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)cnnc3,BZQKWOVBUKMCCD-UHFFFAOYSA-N,-2.933,237.81013,-44.65208,436.2769,5.42442,-847.40084,-0.15889,-0.0858,-847.44818,-0.16933,-0.09671,1380.048608657,-1817.71794,-0.23295,-0.15638
14141,14290,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,BZWDWXMWBFVSBY-UHFFFAOYSA-N,-2.965,321.90114,-49.13672,555.95903,6.40663,-2441.09551,-0.22219,-0.17343,-2441.14453,-0.24099,-0.16474,3013.421531001,-1701.2163,-0.22513,-0.16512
14142,14291,Fc1cc(F)cc(c12)c(F)c3c(c2F)c(F)nnc3F,CACNMGVEDLYSFW-UHFFFAOYSA-N,-4.715,232.25238,-43.16015,429.15515,5.36598,-792.08899,-0.16901,-0.09871,-792.13401,-0.17427,-0.10812,1235.336088398,-736.80857,-0.17076,-0.09566
14143,14292,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,CAVFUVRCKDZFQO-UHFFFAOYSA-N,-0.87,218.45159,-16.41358,405.10171,5.16858,-967.48805,-0.21071,-0.13925,-967.50046,-0.21754,-0.13811,1253.113680348,-1066.66956,-0.2303,-0.1455
14144,14293,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,CBFPBSAKFFVRDL-UHFFFAOYSA-N,-2.925,285.70961,-41.87277,510.2868,6.03181,-1817.70062,-0.21489,-0.15764,-1817.74136,-0.23629,-0.14921,2098.188299774,-1066.65762,-0.22347,-0.14327
14145,14294,Fc1cccc(c12)cc3c(c2F)c(F)nnc3,CDLAGBRTCVQGHS-UHFFFAOYSA-N,-3.722,207.73328,-33.73664,391.42756,5.05635,-721.19291,-0.18878,-0.11338,-721.22664,-0.20471,-0.11985,978.186267767,-967.49638,-0.2111,-0.13894
14146,14295,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)nnc3,CETSXQHRZBWXDB-UHFFFAOYSA-N,-4.667,329.71372,-75.03521,621.84311,6.94733,-1701.17837,-0.22127,-0.16571,-1701.24512,-0.2434,-0.17231,3266.856809805,-1136.0496,-0.20866,-0.1472
14147,14296,Nc1cc(N)cc(c12)c(N)c3c(c2)c(N)nnc3,CINANRJTNOVAOW-UHFFFAOYSA-N,-3.722,291.53017,-60.1671,515.07119,6.07107,-1324.4244,-0.21487,-0.15402,-1324.4792,-0.23412,-0.15644,2232.572459861,-1021.8416,-0.18204,-0.1049
14148,14297,O=S(=O)(O)c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,CIXMKDRWNGHQIK-UHFFFAOYSA-N,-1.706,293.54957,-58.51569,519.39322,6.10654,-1324.42716,-0.21661,-0.15634,-1324.47876,-0.23171,-0.16295,2216.748258967,-3687.92237,-0.25819,-0.20493
14149,14298,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,CKBNTWALSSZGBF-UHFFFAOYSA-N,-2.232,222.14244,-15.63799,408.2729,5.1946,-1066.64372,-0.22527,-0.14105,-1066.65554,-0.22033,-0.13756,1410.577888828,-3687.91593,-0.25366,-0.20714
14150,14299,c1ccc(N)c(c12)cc3c(c2N)c(N)nnc3,CLOATFRFZHBWGO-UHFFFAOYSA-N,-3.622,287.22559,-37.51318,511.96429,6.04557,-1817.69016,-0.23472,-0.15596,-1817.72591,-0.22605,-0.15434,2131.572811647,-1324.44241,-0.21081,-0.16147
14151,14300,Fc1c(F)cc(F)c(c12)cc3c(c2)c(F)nnc3F,CNYMZUXHVUGVPG-UHFFFAOYSA-N,-4.397,214.00222,-17.6596,399.66132,5.12393,-868.34567,-0.21483,-0.13458,-868.36014,-0.21937,-0.13258,1114.963369679,-792.11065,-0.1636,-0.09137
14152,14301,Fc1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)nnc3,CONHKZXIBMWKTC-UHFFFAOYSA-N,-4.37,304.6228,-64.33378,568.01204,6.50555,-1512.79436,-0.21486,-0.16132,-1512.85149,-0.24012,-0.16442,2777.59079493,-1512.82639,-0.22414,-0.16157
14153,14302,Fc1c(F)cc(F)c(c12)cc3c(c2F)cnnc3,CPTBSRUMEVBOIO-UHFFFAOYSA-N,-4.164,306.22288,-35.04442,559.91285,6.43908,-2441.09734,-0.2244,-0.17861,-2441.13047,-0.23898,-0.16505,3104.112499217,-871.53415,-0.17916,-0.10573
14154,14303,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)cnnc3,CPWGHFISBOEVLE-UHFFFAOYSA-N,-2.746,242.49762,-37.8582,443.47895,5.48353,-947.64919,-0.20501,-0.14274,-947.68222,-0.22274,-0.14964,1438.232947666,-967.50533,-0.22023,-0.13702
14155,14304,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)nnc3,CQHKGZLMKVFHFY-UHFFFAOYSA-N,-3.005,210.38866,-19.60312,396.12484,5.0949,-769.18407,-0.2013,-0.13058,-769.20083,-0.21821,-0.12945,974.702657998,-1021.85394,-0.16951,-0.09483
14156,14305,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,CQPOKGJVEMWOBJ-UHFFFAOYSA-N,-0.665,213.69812,-46.40702,397.58019,5.10685,-871.51254,-0.18121,-0.1061,-871.5616,-0.18741,-0.11448,1266.631523129,-792.11826,-0.16468,-0.09336
14157,14306,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,CQQLAOCTECQWLO-UHFFFAOYSA-N,-0.807,342.5495,-31.90528,555.87935,6.40598,-3064.4888,-0.23835,-0.20196,-3064.51905,-0.2467,-0.19133,4242.611219901,-1165.8089,-0.22818,-0.14467
14158,14307,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,CROSCTZYXKCTCY-UHFFFAOYSA-N,-3.064,225.62312,-15.59373,417.27061,5.26844,-1066.65631,-0.23069,-0.14383,-1066.66766,-0.22409,-0.13817,1377.308791508,-1097.01387,-0.16747,-0.09686
14159,14308,c1cc(N)c(N)c(c12)cc3c(c2N)c(N)nnc3,CSTFKBFMULTXKZ-UHFFFAOYSA-N,-3.718,212.15725,-35.99725,395.47851,5.0896,-681.49191,-0.17352,-0.09838,-681.52645,-0.18185,-0.10492,1002.694387256,-2441.11578,-0.22911,-0.18292
14160,14309,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,CTBUOBDCLWVWSO-UHFFFAOYSA-N,-2.988,217.86703,-39.62578,407.15427,5.18542,-871.51898,-0.18808,-0.10517,-871.5601,-0.19307,-0.11467,1234.311169771,-3687.92342,-0.24701,-0.21229
14161,14310,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)nnc3,CTCDZLUANHFBBA-UHFFFAOYSA-N,-2.918,215.98536,-36.09269,404.92283,5.16711,-681.49341,-0.17597,-0.10101,-681.52973,-0.18684,-0.10897,981.639148302,-902.7006,-0.14174,-0.08042
14162,14311,c1ccc(F)c(c12)c(F)c3c(c2F)c(F)nnc3,CTYTVRBNZXBKSE-UHFFFAOYSA-N,-4.071,387.19059,-46.86583,687.36544,7.48505,-3687.90515,-0.26366,-0.20153,-3687.95165,-0.26154,-0.18446,5142.002288222,-736.80873,-0.1683,-0.09515
14163,14312,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)nnc3,CUPVZBFTHPENHF-UHFFFAOYSA-N,-3.055,228.24786,-39.81681,419.30002,5.2851,-792.0765,-0.15599,-0.09676,-792.119,-0.15946,-0.10946,1250.822024588,-1165.80189,-0.22634,-0.14487
14164,14313,Nc1cc(N)cc(c12)cc3c(c2)c(N)nnc3N,CVAXRZZAEZUOID-UHFFFAOYSA-N,-3.791,304.82761,-68.71561,568.03659,6.50575,-1512.79237,-0.21895,-0.15948,-1512.85646,-0.23895,-0.16108,2781.978958788,-847.40929,-0.15837,-0.08633
14165,14314,Fc1c(F)ccc(c12)c(F)c3c(c2F)c(F)nnc3F,CVRRMEWTZMFJGP-UHFFFAOYSA-N,-4.71,233.9853,-42.9174,425.34143,5.33468,-847.37129,-0.14642,-0.09151,-847.41653,-0.15263,-0.10518,1395.584599319,-871.53372,-0.17906,-0.10574
14166,14315,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)nnc3,CWXXRMDIGLKMAL-UHFFFAOYSA-N,-2.948,222.06539,-48.6047,409.10621,5.20144,-1021.84112,-0.1735,-0.09955,-1021.89193,-0.18278,-0.10671,1548.570417931,-3064.54208,-0.24729,-0.18844
14167,14316,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)cnnc3,CWYNTYCFEHNMJV-UHFFFAOYSA-N,-1.163,230.70838,-41.69925,425.41221,5.33526,-792.09639,-0.16522,-0.08777,-792.14009,-0.17565,-0.09896,1236.498621468,-967.51021,-0.22031,-0.13927
14168,14317,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,CXZVYNULIZEPFS-UHFFFAOYSA-N,-0.863,224.41425,-43.65211,414.59406,5.24648,-1021.82959,-0.1778,-0.10128,-1021.87637,-0.18092,-0.11088,1527.977507362,-868.35016,-0.20762,-0.13437
14169,14318,Nc1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)nnc3,CYKBLUPONMYQRO-UHFFFAOYSA-N,-4.224,376.02897,-40.58335,664.46932,7.29715,-3687.89695,-0.25748,-0.20338,-3687.93706,-0.25601,-0.18645,5258.654653966,-1324.42904,-0.21905,-0.15367
14170,14319,c1cc(N)cc(c12)c(N)c3c(c2)c(N)nnc3,CZFAXETZKYKPEL-UHFFFAOYSA-N,-3.583,228.38216,-16.14105,418.01913,5.27459,-1165.78191,-0.2251,-0.14609,-1165.79402,-0.21947,-0.14132,1541.42226899,-792.11022,-0.16145,-0.08649
14171,14320,c1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)nnc3,DADALPVQJKLBTI-UHFFFAOYSA-N,-4.777,243.92238,-38.31432,445.91861,5.50355,-947.6574,-0.20422,-0.14566,-947.6918,-0.22774,-0.14746,1419.966150389,-1701.20933,-0.22571,-0.16559
14172,14321,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)nnc3,DCXMWMJMDWPNRF-UHFFFAOYSA-N,-4.165,212.83767,-16.93052,396.58525,5.09868,-868.34304,-0.21546,-0.13463,-868.35639,-0.2168,-0.13414,1127.229509822,-4311.31934,-0.26572,-0.21966
14173,14322,c1cc(O)cc(c12)c(O)c3c(c2O)c(O)nnc3,DEQRVBPSYPXELE-UHFFFAOYSA-N,-2.907,222.31358,-40.40487,412.19838,5.22682,-736.78538,-0.1722,-0.09656,-736.82768,-0.17941,-0.10831,1106.659506378,-769.20756,-0.21294,-0.13137
14174,14323,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,DFEJRYCYEXTBGD-UHFFFAOYSA-N,-1.037,218.09224,-40.08452,408.19063,5.19393,-871.52383,-0.18255,-0.10461,-871.56531,-0.18785,-0.11554,1246.267126872,-1066.65378,-0.22348,-0.14154
14175,14324,Fc1c(F)ccc(c12)c(F)c3c(c2)c(F)nnc3,DFLLLLIGRPYGHO-UHFFFAOYSA-N,-4.166,213.36036,-16.56091,397.49975,5.10619,-868.34043,-0.20711,-0.13555,-868.35316,-0.21695,-0.13558,1119.304463166,-721.20037,-0.19004,-0.11529
14176,14325,Fc1cc(F)cc(c12)cc3c(c2F)cnnc3,DIDKJFWPTIZBIJ-UHFFFAOYSA-N,-3.894,243.65771,-31.26553,446.62979,5.50939,-1194.29407,-0.20775,-0.14171,-1194.32381,-0.22537,-0.13743,1338.514545314,-868.34771,-0.20707,-0.13626
14177,14326,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,DIGWFPIEEXXSBJ-UHFFFAOYSA-N,-2.655,223.09286,-41.22086,414.04262,5.24195,-736.79099,-0.17045,-0.09973,-736.83228,-0.17499,-0.10898,1106.553126511,-796.38287,-0.1888,-0.10724
14178,14327,c1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)nnc3,DIYMBSYMVSROLN-UHFFFAOYSA-N,-3.716,208.61714,-18.13762,391.57952,5.0576,-769.18867,-0.2028,-0.13108,-769.20361,-0.21625,-0.13169,989.818516298,-792.10715,-0.16848,-0.09863
14179,14328,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,DIZGFPRAAFIPFY-UHFFFAOYSA-N,-2.239,325.14407,-48.19884,571.28527,6.53241,-2441.09333,-0.23687,-0.1726,-2441.14137,-0.24555,-0.16413,2962.16775982,-796.37354,-0.18986,-0.10728
14180,14329,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,DJUZVWFGELCUGD-UHFFFAOYSA-N,-0.889,214.59405,-16.93475,400.82919,5.13351,-868.34862,-0.21528,-0.13556,-868.36191,-0.21993,-0.13369,1110.419980243,-1021.85693,-0.17816,-0.09963
14181,14330,Fc1cccc(c12)cc3c(c2)c(F)nnc3,DKMXZPAQSHWIIV-UHFFFAOYSA-N,-3.565,221.93391,-16.60626,407.33881,5.18694,-1066.63543,-0.22204,-0.14167,-1066.64826,-0.21664,-0.13908,1408.540846918,-847.42023,-0.15857,-0.08547
14182,14331,c1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)nnc3,DLSZJDUUZDBNHW-UHFFFAOYSA-N,-4.358,222.60003,-51.52382,410.97717,5.21679,-1021.84188,-0.17461,-0.09961,-1021.89674,-0.18438,-0.10577,1543.465430511,-2441.12304,-0.22365,-0.17227
14183,14332,c1cc(O)cc(c12)cc3c(c2O)cnnc3,DLYUDHRCXWSHCH-UHFFFAOYSA-N,-3.205,245.42011,-49.5766,445.1905,5.49758,-902.68474,-0.15905,-0.0878,-902.73673,-0.16506,-0.0988,1519.337381967,-792.10666,-0.16851,-0.09824
14184,14333,Fc1c(F)cc(F)c(c12)cc3c(c2)cnnc3,DNDHZPDHRMJWDU-UHFFFAOYSA-N,-3.724,227.62815,-16.17166,421.67215,5.30457,-1066.64883,-0.23071,-0.14467,-1066.66105,-0.22595,-0.13734,1359.261022008,-967.50232,-0.21193,-0.13849
14185,14334,c1c(O)ccc(c12)cc3c(c2O)c(O)nnc3,DNZXORNNJRQTBH-UHFFFAOYSA-N,-3.187,415.77491,-48.99421,662.73618,7.28293,-4311.27929,-0.26798,-0.22237,-4311.32824,-0.26308,-0.20647,6606.519040628,-1817.72108,-0.21607,-0.15684
14186,14335,Nc1cc(N)c(N)c(c12)cc3c(c2)c(N)nnc3,DSXCVVRZTVDTJP-UHFFFAOYSA-N,-3.744,281.18024,-40.24914,499.57937,5.94393,-1817.69061,-0.21645,-0.16058,-1817.73014,-0.23811,-0.15329,2102.026656599,-721.2058,-0.19027,-0.11294
14187,14336,Oc1cccc(c12)c(O)c3c(c2)c(O)nnc3,DUCXNVVOVQETBJ-UHFFFAOYSA-N,-3.383,237.13227,-43.37695,433.82657,5.40431,-847.39167,-0.15808,-0.08614,-847.43686,-0.16521,-0.09833,1381.070598566,-1701.20827,-0.22219,-0.16477
14188,14337,Oc1c(O)c(O)cc(c12)cc3c(c2O)c(O)nnc3O,FBVJXWVATYLGRS-UHFFFAOYSA-N,-2.883,250.14113,-51.4757,449.44936,5.53253,-957.97752,-0.14331,-0.08431,-958.03005,-0.15178,-0.09656,1681.205986733,-1324.44811,-0.21637,-0.15339
14189,14338,c1cc(N)c(N)c(c12)cc3c(c2N)c(N)nnc3N,FCCDEEOWMDSDQM-UHFFFAOYSA-N,-4.154,231.23393,-40.2702,425.09914,5.33269,-792.07935,-0.17613,-0.10259,-792.1195,-0.17744,-0.1126,1237.188388566,-1324.45031,-0.21797,-0.15566
14190,14339,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,FCXBPNSTBPBEMQ-UHFFFAOYSA-N,-1.218,260.44469,-45.32597,502.36953,5.96683,-1136.03461,-0.20326,-0.15605,-1136.0751,-0.23525,-0.15641,1859.168550399,-1066.66063,-0.22449,-0.1402
14191,14340,Nc1c(N)cc(N)c(c12)cc3c(c2)c(N)nnc3,FDPROOCCZXWWLO-UHFFFAOYSA-N,-3.748,233.36158,-38.06558,424.72518,5.32962,-847.38131,-0.14716,-0.08341,-847.42208,-0.15454,-0.09565,1405.349326579,-1817.71258,-0.23419,-0.15506
14192,14341,Fc1cc(F)cc(c12)c(F)c3c(c2F)cnnc3,FEKXGDDNICZXJM-UHFFFAOYSA-N,-4.185,213.17182,-36.46899,400.5794,5.13146,-796.36365,-0.19494,-0.10844,-796.40025,-0.20357,-0.11514,1098.519005033,-868.35903,-0.21625,-0.134
14193,14342,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)cnnc3,FFGXPPASCSKVPK-UHFFFAOYSA-N,-1.481,266.71318,-46.35048,480.65813,5.78865,-1136.04782,-0.20552,-0.1547,-1136.08855,-0.236,-0.15575,1805.718290248,-1512.82145,-0.21619,-0.16054
14194,14343,c1c(O)c(O)cc(c12)cc3c(c2)cnnc3,FFJICOKNWOACPZ-UHFFFAOYSA-N,-2.985,216.15218,-43.19465,403.45502,5.15506,-871.5186,-0.18335,-0.10319,-871.56475,-0.19139,-0.11216,1247.020331094,-2441.12392,-0.22526,-0.17722
14195,14344,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,FHWMCAXPQYZVJY-UHFFFAOYSA-N,-2.184,312.16046,-68.72882,559.29886,6.43404,-1512.80456,-0.21648,-0.1615,-1512.86631,-0.2401,-0.16482,2710.966442958,-947.66659,-0.20638,-0.14222
14196,14345,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3,FIBPUQRNGRQVEL-UHFFFAOYSA-N,-3.12,316.11314,-37.14697,555.62783,6.40391,-2441.10623,-0.23746,-0.17479,-2441.1411,-0.24372,-0.16268,2982.08160422,-769.1958,-0.2029,-0.13007
14197,14346,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,FJOIJLQQULJZAB-UHFFFAOYSA-N,-3.115,223.24393,-37.77172,414.19015,5.24316,-736.78299,-0.17806,-0.10237,-736.82134,-0.17993,-0.11313,1104.292064739,-871.52699,-0.18275,-0.10576
14198,14347,Fc1cccc(c12)c(F)c3c(c2F)c(F)nnc3F,FLGZVXMQFHOYPH-UHFFFAOYSA-N,-4.383,359.38827,-46.8693,634.84104,7.054,-3064.50018,-0.24773,-0.19148,-3064.54611,-0.25424,-0.17803,4017.962860458,-3064.52108,-0.23955,-0.20088
14199,14348,c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,FLIOZFLEBASVLE-UHFFFAOYSA-N,-1.185,241.84501,-51.19261,436.77268,5.42849,-902.66619,-0.14821,-0.0923,-902.71758,-0.15451,-0.10493,1535.545027671,-1066.67269,-0.22992,-0.143
14200,14349,c1cc(F)cc(c12)cc3c(c2F)c(F)nnc3,FLQDLTMQDXMGIB-UHFFFAOYSA-N,-3.88,272.1562,-35.88644,505.52142,5.9927,-1817.67379,-0.21325,-0.16382,-1817.70817,-0.23612,-0.16133,2196.071740837,-681.50335,-0.17322,-0.09828
14201,14350,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,FLTVTDMAZMPLHP-UHFFFAOYSA-N,-2.796,235.62836,-45.47033,430.0586,5.37339,-847.38875,-0.14901,-0.0834,-847.43687,-0.15998,-0.09698,1390.720441471,-871.53489,-0.18756,-0.10463
14202,14351,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)cnnc3,FNHPRYCYAKTVJM-UHFFFAOYSA-N,-1.061,373.80031,-43.64544,612.25315,6.86862,-3687.88639,-0.25444,-0.20616,-3687.92911,-0.25631,-0.1926,5386.488105597,-681.50602,-0.17754,-0.10084
14203,14352,c1cccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,FNRWJJYCFYLSHK-UHFFFAOYSA-N,-2.997,282.32686,-56.11534,512.2244,6.04771,-1324.41296,-0.21235,-0.15813,-1324.46368,-0.23707,-0.15998,2311.336578945,-3687.94687,-0.26433,-0.19982
14204,14353,c1c(F)c(F)cc(c12)cc3c(c2)cnnc3,FNWKQESIEXHFBC-UHFFFAOYSA-N,-3.9,218.03796,-16.73121,403.47668,5.15524,-967.48105,-0.21021,-0.13908,-967.49395,-0.21671,-0.13791,1257.641293127,-792.09218,-0.15565,-0.09641
14205,14354,Oc1ccc(O)c(c12)cc3c(c2O)c(O)nnc3,FODLDPCKKWCARL-UHFFFAOYSA-N,-2.912,381.70417,-36.26749,592.3889,6.7056,-3687.8732,-0.2374,-0.20288,-3687.90723,-0.24617,-0.19365,5468.862060114,-1512.81991,-0.21998,-0.15877
14206,14355,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,FPCAYGTXWGKEBC-UHFFFAOYSA-N,-0.808,216.11865,-41.56986,403.13026,5.1524,-871.5136,-0.1842,-0.10598,-871.5576,-0.19009,-0.11474,1248.009133339,-847.38784,-0.14604,-0.09123
14207,14356,c1c(F)cc(F)c(c12)cc3c(c2F)c(F)nnc3F,FQJIALDPDQGANX-UHFFFAOYSA-N,-4.371,225.24179,-15.70811,416.23928,5.25998,-1066.65005,-0.23032,-0.14365,-1066.66163,-0.22372,-0.13803,1380.540222298,-1021.85867,-0.17294,-0.09904
14208,14357,c1cccc(c12)c(N)c3c(c2)c(N)nnc3,FQJWKHDMTCYLLL-UHFFFAOYSA-N,-3.008,265.08256,-47.25972,477.45045,5.76233,-1136.03928,-0.20692,-0.1534,-1136.08202,-0.23374,-0.1561,1819.355308531,-792.11371,-0.16497,-0.08759
14209,14358,Oc1c(O)c(O)cc(c12)cc3c(c2)c(O)nnc3,FQXZXNRVKSPCDV-UHFFFAOYSA-N,-2.953,286.40772,-57.059,533.13956,6.21935,-1324.41919,-0.21481,-0.15647,-1324.47067,-0.23558,-0.16128,2267.2580699,-1021.84828,-0.17703,-0.10061
14210,14359,c1c(N)ccc(c12)cc3c(c2)c(N)nnc3,FRCXFMPCOYJCFO-UHFFFAOYSA-N,-2.985,202.03127,-26.95109,382.23631,4.98092,-646.03622,-0.19253,-0.11767,-646.06151,-0.20187,-0.12487,877.992437443,-3687.93761,-0.25816,-0.20168
14211,14360,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,FSEAGQBCVIPABG-UHFFFAOYSA-N,-0.821,228.1594,-43.06523,419.68532,5.28826,-792.08861,-0.15395,-0.09053,-792.13373,-0.16475,-0.10051,1252.136153714,-1165.80025,-0.22549,-0.14512
14212,14361,Nc1c(N)cc(N)c(c12)cc3c(c2N)cnnc3,FXQMYHVVIPATLH-UHFFFAOYSA-N,-3.725,403.88935,-45.46721,655.31555,7.22203,-4311.2714,-0.25749,-0.2167,-4311.31624,-0.25989,-0.20344,6694.836684306,-947.67389,-0.20555,-0.14516
14213,14362,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,FYBWYLDTDYEYNT-UHFFFAOYSA-N,-2.996,201.6756,-17.71296,380.31985,4.9652,-670.03374,-0.19933,-0.12616,-670.04819,-0.21397,-0.1298,885.401471204,-868.35667,-0.2169,-0.13403
14214,14363,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)cnnc3,FYSFULIKQCHURL-UHFFFAOYSA-N,-4.175,228.05864,-53.26745,419.30738,5.28516,-1096.99243,-0.17844,-0.10203,-1097.04924,-0.18277,-0.10798,1677.441244282,-736.80057,-0.1719,-0.09631
14215,14364,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)nnc3O,FYVKRCGEZBHAAY-UHFFFAOYSA-N,-2.968,242.72098,-36.47936,443.47467,5.48349,-947.66086,-0.19865,-0.15123,-947.69225,-0.22902,-0.15098,1416.838660043,-871.54157,-0.18214,-0.1041
14216,14365,c1c(N)c(N)cc(c12)cc3c(c2N)c(N)nnc3,FZYHORHTUFTQFZ-UHFFFAOYSA-N,-3.738,219.74749,-16.63981,407.14539,5.18535,-967.48756,-0.20978,-0.13923,-967.50009,-0.21967,-0.13718,1241.293281571,-868.35322,-0.20829,-0.1349
14217,14366,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)nnc3,GAJYRVBKJGOYAS-UHFFFAOYSA-N,-3.006,291.20441,-57.92907,515.64696,6.0758,-1324.42862,-0.21198,-0.15513,-1324.48071,-0.23711,-0.15865,2225.61309981,-1194.30793,-0.20879,-0.1412
14218,14367,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,GCTXSLMFBGQNBS-UHFFFAOYSA-N,-0.773,215.61969,-37.34281,401.71099,5.14075,-871.51997,-0.18168,-0.10371,-871.55894,-0.18716,-0.11329,1253.216971196,-736.8071,-0.17013,-0.09939
14219,14368,Fc1cc(F)c(F)c(c12)c(F)c3c(c2F)c(F)nnc3,GEOAHFJLPYUIBJ-UHFFFAOYSA-N,-4.712,268.5504,-48.08072,484.31069,5.81863,-1136.04369,-0.21076,-0.15267,-1136.0857,-0.23019,-0.15684,1789.618250429,-769.20051,-0.20419,-0.13055
14220,14369,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)cnnc3,GEOBBVDQJUOTCH-UHFFFAOYSA-N,-3.086,245.85384,-38.03244,450.90696,5.54449,-947.66632,-0.20375,-0.14682,-947.69925,-0.22934,-0.1466,1398.238399682,-2441.12174,-0.23838,-0.17151
14221,14370,c1ccc(F)c(c12)c(F)c3c(c2)c(F)nnc3,GGBJWIMBCHGYOI-UHFFFAOYSA-N,-3.749,223.8945,-16.07116,412.67648,5.23074,-1066.64894,-0.22685,-0.14319,-1066.66104,-0.21981,-0.13861,1395.078669389,-868.36238,-0.21681,-0.13491
14222,14371,c1c(N)c(N)cc(c12)cc3c(c2N)cnnc3,GHFKVFFNXFTDGO-UHFFFAOYSA-N,-3.633,290.24796,-57.60002,522.53481,6.13232,-1324.42242,-0.21859,-0.15689,-1324.47384,-0.23244,-0.16301,2231.251609731,-1066.65263,-0.22124,-0.14079
14223,14372,Oc1ccc(O)c(c12)cc3c(c2)c(O)nnc3O,GHGFGAAXWVNIAR-UHFFFAOYSA-N,-2.913,291.05842,-58.81318,517.47648,6.09081,-1324.4266,-0.21341,-0.15472,-1324.47963,-0.23537,-0.15747,2215.111007733,-1021.85902,-0.17403,-0.09921
14224,14373,c1c(F)ccc(c12)c(F)c3c(c2F)cnnc3,GHOVZHLLJQJRHQ-UHFFFAOYSA-N,-3.86,214.31168,-17.2322,400.18398,5.12822,-868.34199,-0.20655,-0.13587,-868.35545,-0.21798,-0.13509,1111.891129767,-902.70639,-0.15832,-0.08713
14225,14374,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)cnnc3,GIICLDAOLPAJSB-UHFFFAOYSA-N,-3.15,267.42984,-26.20996,473.50512,5.72995,-1817.69027,-0.23324,-0.16422,-1817.71499,-0.23189,-0.15849,2262.636754218,-1066.66541,-0.23184,-0.14389
14226,14375,c1cc(N)c(N)c(c12)cc3c(c2)c(N)nnc3,GIWAQAVNRKABBN-UHFFFAOYSA-N,-3.56,325.32844,-75.04957,641.17036,7.10594,-1701.17485,-0.22004,-0.16734,-1701.24303,-0.24467,-0.1709,3289.005235826,-4311.32404,-0.26779,-0.22066
14227,14376,c1c(F)ccc(c12)cc3c(c2F)cnnc3,GJGILENMIUFTTK-UHFFFAOYSA-N,-3.817,230.81083,-40.29231,426.40399,5.3434,-792.10188,-0.16225,-0.08809,-792.14473,-0.17671,-0.0979,1242.204312952,-1817.71205,-0.21796,-0.15969
14228,14377,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,GJTNMWJIOPPTHE-UHFFFAOYSA-N,-1.098,233.64851,-15.81976,425.78753,5.33834,-1264.93712,-0.23032,-0.14919,-1264.94881,-0.22197,-0.1421,1692.258436956,-847.40954,-0.15778,-0.086
14229,14378,c1cc(F)cc(c12)c(F)c3c(c2)c(F)nnc3,GKSHEEVCYSIFIB-UHFFFAOYSA-N,-3.868,219.5875,-43.93671,407.58193,5.18893,-946.67622,-0.17726,-0.10149,-946.72217,-0.18593,-0.1097,1384.523398924,-957.99687,-0.14292,-0.08409
14230,14379,Fc1ccc(F)c(c12)c(F)c3c(c2F)c(F)nnc3,GKTXTBYLTCLKQA-UHFFFAOYSA-N,-4.298,221.87691,-55.81411,408.10171,5.1932,-1021.81902,-0.17132,-0.10024,-1021.8808,-0.17686,-0.10992,1548.430966194,-792.09674,-0.17543,-0.1019
14231,14380,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)nnc3O,GLRGNZOOGYBTHX-UHFFFAOYSA-N,-2.925,359.06617,-45.86221,622.45908,6.95238,-3064.49937,-0.2611,-0.19019,-3064.54447,-0.25018,-0.17839,4025.413581987,-1136.05392,-0.20453,-0.15547
14232,14381,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2)c(N)nnc3,GLWNIMUSJPBGTN-UHFFFAOYSA-N,-4.234,391.84685,-42.10174,630.35705,7.0172,-3687.8981,-0.25932,-0.20963,-3687.93905,-0.26064,-0.19653,5287.864822546,-847.39888,-0.14684,-0.08314
14233,14382,Fc1c(F)c(F)cc(c12)cc3c(c2)c(F)nnc3F,GMHHFTWKGTTYOV-UHFFFAOYSA-N,-4.518,200.43909,-25.09647,378.7522,4.95233,-646.03354,-0.19151,-0.11827,-646.05776,-0.20321,-0.12332,886.762996511,-796.37848,-0.19653,-0.10794
14234,14383,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,GMQKTCYMGUEVCB-UHFFFAOYSA-N,-0.888,231.89177,-51.57042,426.15289,5.34134,-792.08556,-0.14693,-0.09144,-792.13608,-0.15369,-0.10252,1241.184840778,-1136.06684,-0.20681,-0.15409
14235,14384,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cnnc3,GMYPJBAABGEGHZ-UHFFFAOYSA-N,-1.884,221.53129,-41.13347,411.99793,5.22517,-946.6928,-0.18425,-0.09829,-946.73479,-0.19417,-0.10675,1374.247588995,-871.53392,-0.1829,-0.10282
14236,14385,Nc1c(N)c(N)cc(c12)cc3c(c2N)c(N)nnc3,GPAVYDHCEHJCAS-UHFFFAOYSA-N,-4.167,213.14735,-39.69504,395.23059,5.08757,-871.50083,-0.17341,-0.10259,-871.54473,-0.17859,-0.11591,1273.901233733,-1512.83323,-0.21818,-0.16067
14237,14386,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)nnc3,GQQYPJQILBRQRC-UHFFFAOYSA-N,-4.268,229.70292,-15.69293,420.76826,5.29715,-1165.78296,-0.22468,-0.14577,-1165.79456,-0.22273,-0.14034,1530.303589545,-2441.13418,-0.23824,-0.17373
14238,14387,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)cnnc3,GRSARPIIHWXKLI-UHFFFAOYSA-N,-3.402,228.75503,-39.74777,420.09311,5.29161,-792.07952,-0.16533,-0.09621,-792.12017,-0.17018,-0.10789,1249.135642517,-736.79884,-0.1777,-0.10207
14239,14388,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,GSLZMFBHRMWIBL-UHFFFAOYSA-N,-2.845,350.32023,-44.01577,601.56518,6.78091,-3064.50442,-0.2411,-0.19143,-3064.54798,-0.25137,-0.1753,4046.666958106,-3064.5337,-0.24904,-0.19029
14240,14389,Nc1ccc(N)c(c12)c(N)c3c(c2N)c(N)nnc3,GSPXBASXZNZOHY-UHFFFAOYSA-N,-4.245,225.55149,-64.26093,413.02216,5.23358,-1096.98027,-0.16863,-0.10235,-1097.05277,-0.17878,-0.1063,1699.463368292,-902.68562,-0.1477,-0.09183
14241,14390,c1c(O)c(O)cc(c12)cc3c(c2)c(O)nnc3,GTRZPWBLZQFIBA-UHFFFAOYSA-N,-3.006,351.41183,-42.86951,597.64946,6.74877,-3064.50018,-0.24454,-0.18513,-3064.54106,-0.2516,-0.17078,4016.451938316,-1817.69514,-0.21477,-0.163
14242,14391,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,GTVFMRLHLHTFOQ-UHFFFAOYSA-N,-2.928,283.05667,-57.8523,517.71135,6.09274,-1324.4139,-0.21029,-0.15735,-1324.46772,-0.23747,-0.15739,2302.935866036,-847.40602,-0.14882,-0.08315
14243,14392,c1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)nnc3,GTXVGQXIMAJZIL-UHFFFAOYSA-N,-2.998,367.99362,-55.81577,650.32736,7.18109,-3064.50319,-0.25418,-0.18396,-3064.55992,-0.25338,-0.17158,3917.121925792,-3687.92649,-0.25487,-0.2046
14244,14393,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,GUWNVBWXVHPPGD-UHFFFAOYSA-N,-2.923,306.81439,-65.15879,526.00234,6.16078,-1512.78461,-0.22553,-0.16517,-1512.84466,-0.24027,-0.17106,2838.630820222,-1324.43644,-0.2134,-0.15745
14245,14394,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,GVDSUUIZCFTNIA-UHFFFAOYSA-N,-1.052,218.53788,-16.48708,404.91462,5.16704,-967.49459,-0.21913,-0.13974,-967.50716,-0.21734,-0.1376,1254.98366548,-967.49584,-0.2115,-0.13835
14246,14395,Nc1c(N)c(N)cc(c12)cc3c(c2)cnnc3,GXIGDGDAQYGODE-UHFFFAOYSA-N,-3.483,228.22431,-43.00691,419.52755,5.28697,-792.08866,-0.15485,-0.09046,-792.1336,-0.16587,-0.10129,1251.673516493,-3687.91213,-0.23817,-0.2013
14247,14396,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,HAJNMUGOOTVSOX-UHFFFAOYSA-N,-0.901,240.60023,-36.71389,438.88776,5.44585,-947.65423,-0.20033,-0.14491,-947.68657,-0.22948,-0.14704,1435.940909758,-871.52934,-0.18355,-0.10537
14248,14397,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)cnnc3,HBSPZSWVFFXOFO-UHFFFAOYSA-N,-4.266,212.70224,-34.8151,399.23249,5.12041,-796.35967,-0.18859,-0.11002,-796.39488,-0.19275,-0.11834,1112.050283032,-1066.66662,-0.22955,-0.14285
14249,14398,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,HCDGDZZGMJFXKV-UHFFFAOYSA-N,-0.985,221.85835,-55.83133,407.86853,5.19128,-1021.8193,-0.17146,-0.09964,-1021.88098,-0.17697,-0.10887,1549.108850668,-1136.05862,-0.20816,-0.15278
14250,14399,Nc1cc(N)cc(c12)c(N)c3c(c2N)c(N)nnc3,HDFSXBVEWSKZMA-UHFFFAOYSA-N,-4.171,265.5792,-48.28584,486.6339,5.83769,-1136.03944,-0.21277,-0.14895,-1136.0832,-0.22967,-0.1529,1831.700424782,-1324.44279,-0.21589,-0.15564
14251,14400,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,HDHPVTBYDBNWTE-UHFFFAOYSA-N,-0.82,214.09583,-42.27169,398.6867,5.11593,-871.52583,-0.18486,-0.10726,-871.56952,-0.19544,-0.11182,1268.044600217,-646.04683,-0.19388,-0.11736
14252,14401,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,HHGYLVKRLVMCDG-UHFFFAOYSA-N,-3.153,223.95361,-15.51122,412.71795,5.23108,-1066.65068,-0.22785,-0.14226,-1066.66222,-0.22309,-0.13725,1391.268460571,-792.1057,-0.15364,-0.09018
14253,14402,Fc1c(F)ccc(c12)c(F)c3c(c2F)cnnc3,HIIRGBQPSIVSGE-UHFFFAOYSA-N,-4.182,300.34274,-65.37951,538.27258,6.26148,-1512.78645,-0.21649,-0.16706,-1512.84618,-0.24049,-0.17019,2835.106740697,-4311.31682,-0.2582,-0.21504
14254,14403,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,HIKRNQBBTMDGDZ-UHFFFAOYSA-N,-0.76,211.72023,-27.18153,395.67414,5.09121,-681.49334,-0.1807,-0.1031,-681.52023,-0.18683,-0.10901,1007.752208593,-670.04434,-0.20081,-0.12574
14255,14404,Oc1c(O)ccc(c12)c(O)c3c(c2)c(O)nnc3,HJDQVLPRXMSUKT-UHFFFAOYSA-N,-3.039,224.25856,-40.41718,417.14042,5.26737,-736.79401,-0.17145,-0.09746,-736.83699,-0.17856,-0.10788,1102.717752748,-1097.01139,-0.1778,-0.1014
14256,14405,c1cc(F)c(F)c(c12)cc3c(c2F)c(F)nnc3F,HKMOKXCXDJBUBP-UHFFFAOYSA-N,-4.403,284.17294,-56.50728,552.27876,6.37643,-1324.41847,-0.20917,-0.15894,-1324.46991,-0.23812,-0.16009,2290.337717416,-947.67596,-0.19975,-0.1509
14257,14406,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,HKQYJBAMVXOXOI-UHFFFAOYSA-N,-2.858,342.5364,-34.31366,583.45477,6.63228,-3064.49858,-0.23359,-0.19778,-3064.53064,-0.24458,-0.1837,4163.124196198,-967.50251,-0.21149,-0.13834
14258,14407,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,HKXIURNFNQOEHC-UHFFFAOYSA-N,-3.16,219.68824,-16.87955,407.94589,5.19192,-967.498,-0.2183,-0.13923,-967.51117,-0.22058,-0.13582,1243.528061954,-1324.45264,-0.2133,-0.15445
14259,14408,Oc1cccc(c12)cc3c(c2)cnnc3,HLDZRUAVGRXFAD-UHFFFAOYSA-N,-3.239,250.74765,-45.73841,451.5941,5.55013,-957.98975,-0.1361,-0.07395,-958.03817,-0.14673,-0.08674,1685.979690652,-871.53543,-0.18119,-0.10325
14260,14409,c1c(N)ccc(c12)c(N)c3c(c2N)c(N)nnc3,HMUOASTTYFXTAC-UHFFFAOYSA-N,-3.776,218.20073,-16.57798,404.34275,5.16235,-967.49752,-0.22448,-0.13808,-967.51047,-0.21945,-0.13509,1262.623024636,-1136.06397,-0.21191,-0.15191
14261,14410,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,HNJVWGCKEDICGE-UHFFFAOYSA-N,-0.883,215.02801,-18.12404,401.54824,5.13941,-868.33625,-0.20536,-0.13473,-868.35103,-0.21906,-0.13316,1105.027036819,-947.68159,-0.20496,-0.14642
14262,14411,c1cccc(c12)cc3c(c2F)cnnc3,HPCNQWSYGZLJPI-UHFFFAOYSA-N,-3.515,258.3267,-51.80567,478.8749,5.77402,-1013.2849,-0.13754,-0.07562,-1013.33832,-0.14794,-0.08797,1833.662094849,-1066.6659,-0.22611,-0.14236
14263,14412,Oc1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)nnc3O,HSTALDDYPVJUNW-UHFFFAOYSA-N,-2.797,348.69719,-44.55017,580.86049,6.61099,-3064.48875,-0.24853,-0.19428,-3064.53449,-0.24988,-0.17963,4150.883362751,-1324.44747,-0.21997,-0.15609
14264,14413,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)cnnc3,HUCXZTYMHVAAGH-UHFFFAOYSA-N,-2.975,219.09424,-17.43965,405.9666,5.17567,-967.48125,-0.20973,-0.13981,-967.49486,-0.21716,-0.13766,1249.152827618,-1324.45022,-0.21466,-0.15406
14265,14414,c1c(F)c(F)cc(c12)c(F)c3c(c2F)cnnc3,HUXNNESWMRJMLC-UHFFFAOYSA-N,-4.256,347.18002,-40.44803,600.14352,6.76924,-3064.494,-0.25477,-0.19163,-3064.53431,-0.25198,-0.18052,4131.105409429,-868.35493,-0.20798,-0.13518
14266,14415,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,HVMPFDQWIISXOX-UHFFFAOYSA-N,-3.148,216.5034,-45.51785,404.70869,5.16535,-871.51366,-0.18539,-0.1052,-871.56183,-0.19193,-0.11473,1244.010253028,-1817.71224,-0.23386,-0.16342
14267,14416,c1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)nnc3,HXNYVRIMNHKATI-UHFFFAOYSA-N,-2.938,205.26232,-27.41001,386.4084,5.01516,-626.18057,-0.18467,-0.11385,-626.20579,-0.18273,-0.1213,877.081486772,-1701.20499,-0.22113,-0.16651
14268,14417,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,HZGHXEXMGPUBBW-UHFFFAOYSA-N,-2.928,214.31376,-36.77586,400.51807,5.13096,-681.48865,-0.17769,-0.1034,-681.52409,-0.1805,-0.11112,994.370895651,-792.11968,-0.16204,-0.0879
14269,14418,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)cnnc3,IBTSJHNKDSTVDO-UHFFFAOYSA-N,-2.904,425.57862,-43.17765,678.1106,7.4091,-4934.66497,-0.2713,-0.23286,-4934.70635,-0.26853,-0.21847,8176.427919914,-1264.95465,-0.22948,-0.14825
14270,14419,Fc1ccc(F)c(c12)cc3c(c2F)c(F)nnc3F,IBUQUJWTVPEHNX-UHFFFAOYSA-N,-4.233,376.59049,-38.88732,639.70697,7.09393,-3687.88593,-0.25448,-0.20897,-3687.92323,-0.25664,-0.19239,5327.868622443,-946.69306,-0.17672,-0.10094
14271,14420,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,ICQTWKFIAYEKAF-UHFFFAOYSA-N,-3.155,391.50232,-44.87548,671.88978,7.35805,-3687.91355,-0.27099,-0.20312,-3687.95731,-0.26067,-0.18605,5119.776572672,-1021.83663,-0.17078,-0.0997
14272,14421,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,ICYLFBXYKLYSOF-UHFFFAOYSA-N,-3.102,229.26211,-45.62608,421.90081,5.30644,-792.09181,-0.1619,-0.08992,-792.13956,-0.16958,-0.10072,1244.340635412,-3064.53384,-0.26097,-0.18883
14273,14422,c1c(F)cc(F)c(c12)cc3c(c2F)cnnc3,IDUBQMFXYVEGDT-UHFFFAOYSA-N,-3.87,306.21729,-66.71138,567.68528,6.50286,-1512.7976,-0.21881,-0.16533,-1512.85795,-0.2414,-0.16842,2771.858424918,-3687.93798,-0.26011,-0.20802
14274,14423,c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,IEGJXJZHWSSYEZ-UHFFFAOYSA-N,-1.275,234.44972,-28.42902,427.55356,5.35283,-1194.28039,-0.20522,-0.14393,-1194.30698,-0.22673,-0.14365,1420.338247306,-646.04454,-0.19307,-0.11784
14275,14424,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,IFJGBCRVQWRMHH-UHFFFAOYSA-N,-2.212,223.37421,-43.95061,414.09891,5.24241,-736.79216,-0.15759,-0.09667,-736.83511,-0.17467,-0.10536,1115.405862235,-792.10088,-0.1469,-0.09132
14276,14425,c1cc(N)cc(c12)cc3c(c2N)c(N)nnc3N,IHLMQSUGFRUSNN-UHFFFAOYSA-N,-3.727,337.09585,-77.89295,607.62217,6.83062,-1701.18797,-0.22255,-0.16475,-1701.25796,-0.24052,-0.16982,3205.648494058,-946.71069,-0.18371,-0.09778
14277,14426,Fc1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)nnc3F,IIONSXXPRHHRQL-UHFFFAOYSA-N,-4.611,222.45568,-56.44589,409.74798,5.20671,-1021.81844,-0.17603,-0.10199,-1021.8802,-0.1832,-0.10915,1537.533702884,-871.51615,-0.17287,-0.10208
14278,14427,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)nnc3,IIRKIIJTZJLJSD-UHFFFAOYSA-N,-2.892,237.37069,-42.87738,435.13745,5.41507,-847.39776,-0.15324,-0.08282,-847.44153,-0.16356,-0.0935,1385.557864154,-1165.80154,-0.2262,-0.14478
14279,14428,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)nnc3,IIZXHIVYCWKHRR-UHFFFAOYSA-N,-3.06,208.61443,-18.22399,391.75857,5.05907,-769.18866,-0.20265,-0.13113,-769.20358,-0.21649,-0.13182,988.467690546,-792.09538,-0.16483,-0.09569
14280,14429,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,IJRSFPWKPKGVMQ-UHFFFAOYSA-N,-1.012,228.62282,-41.85422,420.14174,5.29201,-792.07942,-0.16385,-0.09562,-792.12269,-0.16793,-0.108,1244.973522602,-3064.53908,-0.24217,-0.18994
14281,14430,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,ILAFMXFOAXCFSG-UHFFFAOYSA-N,-0.824,395.74645,-51.56393,677.44271,7.40362,-3687.88865,-0.26584,-0.20322,-3687.94034,-0.26069,-0.18976,5223.325473565,-1096.99806,-0.16817,-0.10173
14282,14431,c1cccc(c12)cc3c(c2O)cnnc3,ILEMGSIUSKFBML-UHFFFAOYSA-N,-3.058,352.48386,-45.02245,608.74228,6.83981,-3064.49122,-0.25121,-0.19399,-3064.53576,-0.25192,-0.18239,4065.976252271,-3064.53438,-0.24563,-0.18366
14283,14432,Nc1ccc(N)c(c12)cc3c(c2)c(N)nnc3N,IMMITYDITZZFHY-UHFFFAOYSA-N,-3.526,280.33681,-56.41935,504.10083,5.98104,-1324.40461,-0.21381,-0.15514,-1324.45648,-0.23597,-0.15992,2341.072551779,-1324.43774,-0.21174,-0.15676
14284,14433,c1c(O)c(O)cc(c12)cc3c(c2O)c(O)nnc3O,INSSAXCTACKTRD-UHFFFAOYSA-N,-2.945,216.00571,-35.92937,404.87391,5.16671,-681.49372,-0.17613,-0.10119,-681.52984,-0.18939,-0.1097,981.13208152,-3064.53759,-0.2553,-0.18269
14285,14434,Oc1ccc(O)c(c12)c(O)c3c(c2O)cnnc3,IPCXQVBZNGXWLN-UHFFFAOYSA-N,-2.871,215.29468,-42.6219,400.74763,5.13284,-871.50172,-0.17775,-0.10469,-871.54761,-0.18062,-0.11755,1256.103185027,-1512.81213,-0.22628,-0.16434
14286,14435,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)nnc3,IPOZTAAALIRMIS-UHFFFAOYSA-N,-4.778,252.05054,-48.89714,454.97624,5.57789,-957.99501,-0.1419,-0.07447,-958.04638,-0.15448,-0.0874,1673.596485367,-967.50994,-0.22052,-0.13898
14287,14436,Nc1cc(N)c(N)c(c12)cc3c(c2N)cnnc3,IQACQMGTGLHTGJ-UHFFFAOYSA-N,-3.725,235.47414,-45.02303,429.88281,5.37195,-847.38817,-0.14981,-0.08268,-847.43582,-0.1601,-0.09523,1389.459080777,-792.10622,-0.15459,-0.09015
14288,14437,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,IQARDTQBQQBOBI-UHFFFAOYSA-N,-1.041,244.09645,-43.97713,443.61029,5.48461,-902.69622,-0.14261,-0.07577,-902.74392,-0.15586,-0.08854,1532.537967859,-947.66985,-0.20153,-0.14445
14289,14438,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)nnc3O,IQPRDICQVPLYHN-UHFFFAOYSA-N,-2.81,220.30055,-44.58336,407.5792,5.18891,-736.78894,-0.16381,-0.08976,-736.83228,-0.17079,-0.0998,1124.542924971,-796.37557,-0.18809,-0.1095
14290,14439,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,IQTBJKHCFHSKHB-UHFFFAOYSA-N,-1.061,240.36276,-49.36191,440.49271,5.45902,-847.38817,-0.16943,-0.0934,-847.43753,-0.1761,-0.10285,1366.928674836,-1021.83703,-0.17088,-0.09907
14291,14440,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)cnnc3,IRAFVNXWRVSIHM-UHFFFAOYSA-N,-3.231,214.48351,-17.36253,400.69037,5.13237,-868.34732,-0.21524,-0.13725,-868.36104,-0.21689,-0.1352,1113.581602853,-1136.05849,-0.21384,-0.14833
14292,14441,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,ISRUTPBYQVZLCL-UHFFFAOYSA-N,-1.018,210.73783,-40.12723,394.11652,5.07842,-796.34767,-0.18469,-0.10851,-796.3904,-0.19229,-0.11811,1120.485285459,-871.54171,-0.18443,-0.10682
14293,14442,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,IUGGOIHONOVRAZ-UHFFFAOYSA-N,-2.858,227.2788,-52.82065,417.08298,5.2669,-1097.00003,-0.17184,-0.09505,-1097.05611,-0.18204,-0.1029,1686.726202474,-1066.66718,-0.22709,-0.14146
14294,14443,Fc1ccc(F)c(c12)c(F)c3c(c2)c(F)nnc3,IVLCPCAFPKHWEE-UHFFFAOYSA-N,-4.168,329.72937,-75.28782,590.02914,6.68624,-1701.16614,-0.22831,-0.16923,-1701.236,-0.24406,-0.17504,3322.860128238,-1512.81341,-0.21758,-0.16623
14295,14444,c1cc(N)cc(c12)c(N)c3c(c2N)c(N)nnc3,IWDOQWOCUBTRJT-UHFFFAOYSA-N,-3.754,220.26188,-15.97523,409.26505,5.20274,-967.5015,-0.21898,-0.1403,-967.5134,-0.2215,-0.13722,1239.207172415,-681.50568,-0.18041,-0.1028
14296,14445,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,IXCNVWFOTMKRCJ-UHFFFAOYSA-N,-3.061,219.25485,-47.46666,406.58377,5.18074,-946.68048,-0.18021,-0.10527,-946.73003,-0.18903,-0.11059,1394.218419143,-736.80972,-0.17125,-0.09724
14297,14446,Oc1c(O)ccc(c12)cc3c(c2)c(O)nnc3,IXDMHCLBXPNASB-UHFFFAOYSA-N,-3.088,376.53341,-41.25274,642.22813,7.11462,-3687.88276,-0.24535,-0.1988,-3687.922,-0.25319,-0.18371,5295.66312371,-1324.44172,-0.21039,-0.1583
14298,14447,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)nnc3,IYNHKROKNFWSLH-UHFFFAOYSA-N,-3.057,220.29469,-41.25872,407.62407,5.18928,-736.78156,-0.16663,-0.09836,-736.82273,-0.1713,-0.10972,1116.687927664,-3064.53272,-0.23463,-0.19628
14299,14448,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,IZEFQMBOIFWQRQ-UHFFFAOYSA-N,-2.906,379.85378,-45.06794,629.26784,7.00826,-3687.89125,-0.24928,-0.20086,-3687.93482,-0.25572,-0.18735,5263.378626141,-967.51296,-0.21971,-0.13848
14300,14449,Oc1cccc(c12)cc3c(c2O)c(O)nnc3O,IZHCNCUBFQKJHX-UHFFFAOYSA-N,-2.877,221.22179,-16.50459,411.70538,5.22277,-967.50159,-0.22789,-0.14111,-967.51438,-0.22242,-0.13576,1233.675465145,-958.00986,-0.1359,-0.0738
14301,14450,c1c(F)ccc(c12)c(F)c3c(c2F)c(F)nnc3F,JBJRSVFDBXNBLE-UHFFFAOYSA-N,-4.341,225.07824,-36.64269,411.6358,5.2222,-792.07113,-0.15142,-0.09412,-792.10923,-0.15678,-0.10701,1267.476717624,-967.51286,-0.22388,-0.13741
14302,14451,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,JBLISRVURRVZBD-UHFFFAOYSA-N,-2.758,217.24156,-51.56281,401.68279,5.14052,-946.66155,-0.1777,-0.10714,-946.71691,-0.18384,-0.11248,1403.850147446,-868.34995,-0.20713,-0.13404
14303,14452,c1cccc(c12)cc3c(c2N)c(N)nnc3,JBPWSJBQSIVMJF-UHFFFAOYSA-N,-3.002,216.34973,-18.65756,405.49466,5.1718,-868.34486,-0.21389,-0.13514,-868.36042,-0.22164,-0.13139,1094.032659999,-1013.30682,-0.13711,-0.07547
14304,14453,c1c(N)cc(N)c(c12)cc3c(c2)c(N)nnc3,JDYIKVKBPKPULT-UHFFFAOYSA-N,-3.542,320.98953,-39.83528,584.24767,6.63879,-2441.11631,-0.2418,-0.17297,-2441.15465,-0.2456,-0.15831,2944.251207021,-3064.52087,-0.24908,-0.1931
14305,14454,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,JJEASWTXQHPBFM-UHFFFAOYSA-N,-3.017,221.765,-35.90802,412.05925,5.22567,-736.79351,-0.16779,-0.09465,-736.83059,-0.17529,-0.10355,1117.29584219,-967.49673,-0.21112,-0.13895
14306,14455,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,JJPKKVYFVDNXKP-UHFFFAOYSA-N,-0.889,345.74659,-42.46583,586.28754,6.65553,-3064.48671,-0.25061,-0.19458,-3064.52836,-0.2532,-0.18213,4200.834947702,-3064.52992,-0.25549,-0.19028
14307,14456,c1c(F)cc(F)c(c12)cc3c(c2F)c(F)nnc3,JKQOTSXRSRWSEU-UHFFFAOYSA-N,-4.163,305.9761,-67.62686,590.6302,6.69117,-1512.79608,-0.21779,-0.161,-1512.85784,-0.24049,-0.16374,2769.995148038,-871.52925,-0.18485,-0.10468
14308,14457,Nc1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)nnc3N,JMIPOFXVBYCEID-UHFFFAOYSA-N,-4.138,341.28263,-41.42564,603.14815,6.7939,-3064.49094,-0.22907,-0.18769,-3064.53107,-0.24319,-0.17559,4139.085255215,-626.19097,-0.18449,-0.11362
14309,14458,Fc1cccc(c12)cc3c(c2F)c(F)nnc3F,JMYKOYSUYCQSHX-UHFFFAOYSA-N,-4.13,381.66395,-39.36063,645.09069,7.13811,-3687.90204,-0.26584,-0.20471,-3687.94006,-0.26028,-0.18837,5204.568734557,-681.50146,-0.17755,-0.10321
14310,14459,c1c(F)c(F)cc(c12)cc3c(c2F)cnnc3,JNCZJYMFXAXIBG-UHFFFAOYSA-N,-3.867,221.03762,-40.41477,410.53962,5.2132,-946.68954,-0.17928,-0.09894,-946.73119,-0.18888,-0.1094,1386.895289382,-4934.71523,-0.27123,-0.23099
14311,14460,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)nnc3N,JOIKKHQBEGVIGW-UHFFFAOYSA-N,-3.865,230.82642,-40.88922,426.10294,5.34093,-792.101,-0.1609,-0.08925,-792.14409,-0.173,-0.09874,1243.485478899,-3687.92652,-0.25516,-0.20728
14312,14461,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,JPUMOZWCBNLVEH-UHFFFAOYSA-N,-0.902,307.21359,-35.24726,541.33142,6.28658,-2441.08398,-0.22433,-0.18528,-2441.11751,-0.24321,-0.17697,3155.691759381,-3687.95515,-0.27103,-0.20143
14313,14462,Fc1cc(F)c(F)c(c12)cc3c(c2F)cnnc3,JQPICKUJMCZAAI-UHFFFAOYSA-N,-4.165,288.71623,-40.90254,517.84129,6.09381,-1817.6972,-0.2296,-0.15556,-1817.73736,-0.23273,-0.14923,2061.349866585,-792.10856,-0.16158,-0.08965
14314,14463,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,JSSZUVRTNSKLNS-UHFFFAOYSA-N,-1.063,287.21542,-57.76076,509.35769,6.02418,-1324.42228,-0.20898,-0.15609,-1324.47539,-0.23784,-0.15739,2262.920209232,-1512.8248,-0.21973,-0.16444
14315,14464,Oc1cc(O)cc(c12)c(O)c3c(c2)c(O)nnc3,JTQQDLFNMKNNCU-UHFFFAOYSA-N,-2.99,414.17827,-42.52021,684.20088,7.45908,-4311.29639,-0.26756,-0.21337,-4311.33864,-0.26437,-0.19617,6485.714301531,-1194.296,-0.20664,-0.14333
14316,14465,Nc1cccc(c12)cc3c(c2)cnnc3,JUEWHWAMVZQAME-UHFFFAOYSA-N,-3.129,222.22052,-44.26752,412.37732,5.22828,-736.79309,-0.16381,-0.0894,-736.83791,-0.17587,-0.09885,1110.907935006,-736.80718,-0.15752,-0.0965
14317,14466,Nc1cccc(c12)cc3c(c2)c(N)nnc3,JWVOJFOGXCMEDW-UHFFFAOYSA-N,-2.575,371.90931,-35.76303,602.46805,6.78832,-3687.87857,-0.27658,-0.20964,-3687.91357,-0.26264,-0.19867,5451.290141975,-1701.21888,-0.22404,-0.16396
14318,14467,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,JXFZGOZJJWYZDP-UHFFFAOYSA-N,-0.841,219.31508,-17.06256,406.87085,5.18309,-967.49002,-0.21846,-0.13917,-967.50353,-0.21882,-0.13605,1247.590177736,-1021.83722,-0.17648,-0.10152
14319,14468,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,JXPJJDCHXDKXLS-UHFFFAOYSA-N,-0.805,328.40922,-75.73319,628.09975,6.99867,-1701.17726,-0.21793,-0.1661,-1701.24579,-0.24237,-0.17001,3280.505261896,-847.41562,-0.15297,-0.08266
14320,14469,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,JXXDXGIGSILIGR-UHFFFAOYSA-N,-0.775,367.33687,-39.3537,611.58708,6.86316,-3687.88416,-0.25549,-0.20368,-3687.92387,-0.25502,-0.18872,5404.930913684,-769.20057,-0.2042,-0.1306
14321,14470,Nc1c(N)ccc(c12)c(N)c3c(c2)c(N)nnc3,JZOOBULXXCECBG-UHFFFAOYSA-N,-3.719,220.85251,-42.41223,409.71711,5.20645,-946.67662,-0.18049,-0.09888,-946.72163,-0.18727,-0.10949,1380.904697636,-792.09632,-0.16336,-0.09527
14322,14471,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,JZQSUDQLFHKKKM-UHFFFAOYSA-N,-2.833,290.18719,-57.22962,527.76454,6.17524,-1324.42296,-0.21831,-0.15715,-1324.47396,-0.23227,-0.16371,2241.402095351,-3687.92831,-0.26603,-0.20176
14323,14472,c1cccc(c12)cc3c(c2S(=O)(=O)O)cnnc3,KAFMRSBNKALRFK-UHFFFAOYSA-N,-2.326,281.99394,-57.02166,516.46882,6.08254,-1324.40606,-0.21438,-0.15147,-1324.458,-0.23242,-0.15488,2323.476072362,-3064.52473,-0.25217,-0.19261
14324,14473,Nc1cccc(c12)cc3c(c2)c(N)nnc3N,KANPXEVRJMMELF-UHFFFAOYSA-N,-3.523,211.23012,-40.11218,395.81194,5.09234,-796.34557,-0.18573,-0.11001,-796.38732,-0.19655,-0.11748,1109.311511691,-1324.42846,-0.2149,-0.15437
14325,14474,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,KBYRRDMXCUBCFS-UHFFFAOYSA-N,-2.217,392.38305,-50.80085,674.55057,7.37988,-3687.8995,-0.26402,-0.20278,-3687.95072,-0.261,-0.18855,5173.348918461,-681.50618,-0.17784,-0.10096
14326,14475,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)nnc3,KDLAMBNYOVLLGN-UHFFFAOYSA-N,-3.054,264.74396,-48.12821,474.0109,5.7341,-1136.04046,-0.21362,-0.15996,-1136.08484,-0.2361,-0.15482,1802.688429297,-871.51585,-0.1774,-0.10444
14327,14476,Nc1c(N)ccc(c12)cc3c(c2N)c(N)nnc3N,KEIISKHLEFWSMD-UHFFFAOYSA-N,-4.147,406.41694,-39.32991,644.30073,7.13163,-4311.28844,-0.26004,-0.21677,-4311.32546,-0.26243,-0.20354,6649.812127414,-958.01652,-0.1416,-0.07429
14328,14477,c1cc(F)cc(c12)cc3c(c2F)cnnc3,KHOMVIHCCULUQX-UHFFFAOYSA-N,-3.769,208.79404,-29.34695,390.52703,5.04896,-796.3619,-0.18336,-0.10872,-796.39154,-0.19017,-0.11509,1141.968355986,-847.40653,-0.14945,-0.08234
14329,14478,Nc1c(N)c(N)cc(c12)cc3c(c2N)cnnc3,KINJLVVSFKRSLB-UHFFFAOYSA-N,-3.709,357.33316,-52.69609,641.41638,7.10796,-3064.49526,-0.24102,-0.18724,-3064.54912,-0.25328,-0.17547,4019.234032862,-902.71584,-0.14243,-0.0756
14330,14479,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,KJDYREMJRSIATJ-UHFFFAOYSA-N,-0.797,244.69872,-38.77637,444.47726,5.49172,-947.65492,-0.20484,-0.14,-947.68955,-0.22515,-0.14524,1427.880121426,-736.80331,-0.16353,-0.08956
14331,14480,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,KMEHJTMCWWOIOJ-UHFFFAOYSA-N,-0.9,225.07029,-16.79414,414.97945,5.24964,-1066.62092,-0.21222,-0.1431,-1066.63364,-0.22003,-0.13913,1384.621748479,-847.40768,-0.16879,-0.09274
14332,14481,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,KMOQTYCYVXQWNE-UHFFFAOYSA-N,-2.792,214.58036,-17.07529,400.9001,5.13409,-868.34865,-0.2152,-0.13549,-868.36202,-0.22011,-0.13358,1109.555518572,-868.36144,-0.21672,-0.13663
14333,14482,c1cc(N)cc(c12)cc3c(c2)c(N)nnc3,KNARSGCTXUSYKR-UHFFFAOYSA-N,-3.002,243.91774,-38.69093,445.83546,5.50287,-947.65763,-0.20439,-0.14562,-947.69237,-0.22814,-0.14674,1409.009031527,-796.36193,-0.18628,-0.10815
14334,14483,Oc1c(O)cc(O)c(c12)cc3c(c2O)cnnc3,KOSUMKOOFLWZEB-UHFFFAOYSA-N,-2.919,224.66207,-16.73103,414.50516,5.24575,-1066.64416,-0.22802,-0.1426,-1066.65732,-0.22139,-0.13696,1387.514773309,-1097.01789,-0.17135,-0.09468
14335,14484,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)nnc3N,KOZZDACGBDJUMH-UHFFFAOYSA-N,-4.132,243.11989,-41.54313,441.34306,5.466,-902.69479,-0.1441,-0.07921,-902.73911,-0.15503,-0.09069,1537.050731654,-1701.19639,-0.22895,-0.16838
14336,14485,c1c(N)cc(N)c(c12)c(N)c3c(c2N)c(N)nnc3,KPMMYDFOVWJSKV-UHFFFAOYSA-N,-4.178,237.58509,-38.68427,431.88793,5.3884,-947.64639,-0.20185,-0.14021,-947.68226,-0.22834,-0.14379,1475.518085908,-967.51639,-0.22039,-0.13954
14337,14486,Nc1cc(N)cc(c12)c(N)c3c(c2N)c(N)nnc3N,KPYKAAXXTYKDSL-UHFFFAOYSA-N,-4.097,281.06611,-40.49902,499.65779,5.94458,-1817.6972,-0.2113,-0.15813,-1817.73667,-0.23599,-0.15108,2128.95411923,-946.69792,-0.17974,-0.10471
14338,14487,Nc1cccc(c12)c(N)c3c(c2)c(N)nnc3,KQLCHAGWXBDSRS-UHFFFAOYSA-N,-3.468,215.63609,-17.81943,403.76681,5.15762,-868.34968,-0.21472,-0.13666,-868.36408,-0.21999,-0.13385,1102.778930284,-3687.92228,-0.24615,-0.19706
14339,14488,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)nnc3,KQLIQTQBLKYLNA-UHFFFAOYSA-N,-4.134,226.37039,-34.0737,415.37011,5.25285,-792.09573,-0.15548,-0.09199,-792.13078,-0.16551,-0.09917,1270.610878884,-736.79611,-0.16631,-0.09806
14340,14489,Fc1ccc(F)c(c12)cc3c(c2)c(F)nnc3,KRKVFAPAAUJWBG-UHFFFAOYSA-N,-3.798,212.78831,-16.81972,396.49068,5.09791,-868.3445,-0.21522,-0.13452,-868.35777,-0.21787,-0.13382,1127.303501537,-3687.93236,-0.25053,-0.19925
14341,14490,Oc1cc(O)cc(c12)cc3c(c2O)cnnc3,KSFMNDMHMPEEHN-UHFFFAOYSA-N,-3.403,227.05885,-44.95353,421.05914,5.29953,-1021.8379,-0.1786,-0.10443,-1021.88523,-0.18354,-0.1127,1510.508483059,-967.51708,-0.22821,-0.14046
14342,14491,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)nnc3O,KTIUCKTWDKACPA-UHFFFAOYSA-N,-2.805,239.07633,-30.15747,437.66003,5.43577,-1194.2921,-0.20436,-0.14042,-1194.32076,-0.22683,-0.13786,1388.239150241,-792.08637,-0.1511,-0.09383
14343,14492,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,KUEMYSFQUVHARH-UHFFFAOYSA-N,-2.176,332.21245,-75.17943,593.35589,6.71354,-1701.17707,-0.23062,-0.17225,-1701.24574,-0.24728,-0.17664,3299.620249561,-946.67995,-0.1778,-0.10639
14344,14493,Fc1cc(F)cc(c12)c(F)c3c(c2)c(F)nnc3,KVDPAENVYHCRBJ-UHFFFAOYSA-N,-4.199,322.94968,-46.18161,564.46371,6.47643,-2441.10476,-0.24214,-0.17214,-2441.15044,-0.2461,-0.16046,2975.260555951,-868.35792,-0.21541,-0.13457
14345,14494,Oc1c(O)ccc(c12)cc3c(c2O)c(O)nnc3O,KZDCLPAQZVDXES-UHFFFAOYSA-N,-2.862,357.02885,-47.45799,657.77218,7.24219,-3064.50908,-0.24719,-0.18742,-3064.55545,-0.25359,-0.17291,3972.106349311,-2441.14499,-0.24288,-0.17171
14346,14495,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,KZDHWLMYHGNPPR-UHFFFAOYSA-N,-0.811,241.74854,-37.75511,438.19072,5.44013,-902.68862,-0.14077,-0.07588,-902.72969,-0.14997,-0.08712,1549.118296238,-736.80927,-0.16745,-0.09438
14347,14496,c1cc(N)c(N)c(c12)cc3c(c2N)cnnc3,KZPKEEGILIGPLD-UHFFFAOYSA-N,-3.635,215.53171,-39.95231,401.6912,5.14059,-871.5169,-0.18086,-0.10135,-871.55947,-0.18532,-0.11324,1260.17030208,-3064.51968,-0.25128,-0.19332
14348,14497,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,LAAQNMYQIODQDH-UHFFFAOYSA-N,-0.773,346.3742,-41.66785,588.18681,6.67112,-3064.48353,-0.25505,-0.19195,-3064.52501,-0.25081,-0.18149,4207.570680564,-1512.82347,-0.21885,-0.16019
14349,14498,Fc1c(F)ccc(c12)cc3c(c2)c(F)nnc3F,LAHCDORYLCMPED-UHFFFAOYSA-N,-4.167,325.47942,-76.81841,612.81203,6.87321,-1701.17353,-0.22093,-0.16849,-1701.2439,-0.24318,-0.17176,3304.201840205,-3064.52502,-0.23033,-0.18606
14350,14499,Nc1ccc(N)c(c12)c(N)c3c(c2N)cnnc3,LAHCLHBWJPLZEQ-UHFFFAOYSA-N,-3.613,218.18753,-37.99847,408.18202,5.19386,-871.5289,-0.18512,-0.10598,-871.56772,-0.19234,-0.11499,1238.374405878,-3687.94373,-0.26631,-0.20316
14351,14500,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)nnc3,LBOLGNXHQKYCGZ-UHFFFAOYSA-N,-2.806,262.21748,-48.23525,470.52859,5.70552,-1136.03297,-0.20843,-0.1481,-1136.07603,-0.23094,-0.15451,1847.979590463,-946.70735,-0.17871,-0.09832
14352,14501,c1c(F)c(F)cc(c12)cc3c(c2)c(F)nnc3,LCNPKMSLHFBPOX-UHFFFAOYSA-N,-3.929,225.06853,-15.80969,414.67499,5.24714,-1066.64401,-0.22169,-0.14237,-1066.65586,-0.22254,-0.13776,1378.186082557,-792.11864,-0.16062,-0.08907
14353,14502,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,LDFJIRUPUCXFJC-UHFFFAOYSA-N,-1.109,293.50671,-58.39337,523.98484,6.14422,-1324.42806,-0.22349,-0.16646,-1324.4799,-0.23486,-0.16573,2165.190099136,-2441.11089,-0.22582,-0.18425
14354,14503,c1c(N)ccc(c12)cc3c(c2N)c(N)nnc3,LEHFCIFKVHVMPP-UHFFFAOYSA-N,-3.574,291.40044,-57.32262,516.96868,6.08664,-1324.43007,-0.21223,-0.15766,-1324.48078,-0.23859,-0.16124,2222.891273082,-1817.71911,-0.23098,-0.15479
14355,14504,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,LFTGWQIPYSVLJI-UHFFFAOYSA-N,-0.956,239.04464,-37.32847,436.13626,5.42327,-947.64421,-0.2011,-0.1435,-947.67819,-0.22648,-0.14809,1460.256654247,-1324.44483,-0.21042,-0.15543
14356,14505,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,LGCNXDYQGYTYQV-UHFFFAOYSA-N,-2.869,212.59931,-36.94383,399.23527,5.12043,-796.35724,-0.18548,-0.10888,-796.39485,-0.18819,-0.11917,1117.303527015,-4311.34381,-0.26803,-0.21153
14357,14506,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,LGFYDMNACGYSLF-UHFFFAOYSA-N,-0.873,249.49779,-56.91364,454.42436,5.57336,-902.69084,-0.15099,-0.0879,-902.74807,-0.17128,-0.09749,1502.491246297,-736.80722,-0.16363,-0.08944
14358,14507,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,LGTISIBJZGSMLX-UHFFFAOYSA-N,-0.795,264.37536,-47.76911,475.87119,5.74937,-1136.03856,-0.20616,-0.15018,-1136.08235,-0.23322,-0.15252,1823.546729386,-3687.91851,-0.27532,-0.20809
14359,14508,c1cc(O)c(O)c(c12)cc3c(c2O)c(O)nnc3O,LITXEAFQEJUHKQ-UHFFFAOYSA-N,-2.853,378.43369,-44.22279,648.6596,7.1674,-3687.89586,-0.25452,-0.2049,-3687.93765,-0.25773,-0.19169,5294.933514599,-967.5053,-0.22003,-0.13848
14360,14509,c1c(N)ccc(c12)cc3c(c2N)c(N)nnc3N,LKFCSJQMMXBLIM-UHFFFAOYSA-N,-3.727,206.09102,-34.52288,387.91066,5.02749,-721.1877,-0.18849,-0.11536,-721.22289,-0.19722,-0.12135,992.504543916,-1701.20793,-0.21928,-0.16539
14361,14510,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,LKPMHNFIPYXNCL-UHFFFAOYSA-N,-1.052,308.44657,-34.56771,530.21477,6.19535,-2441.10236,-0.2358,-0.17769,-2441.13661,-0.24409,-0.1634,3068.272477652,-3687.92301,-0.25598,-0.20219
14362,14511,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,LMBZSXIMCHNIIY-UHFFFAOYSA-N,-2.036,229.41887,-38.78267,422.88434,5.31451,-792.09392,-0.163,-0.08672,-792.13478,-0.17212,-0.099,1248.518343077,-946.6942,-0.1799,-0.09832
14363,14512,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,LMRDMBKJQBCIOC-UHFFFAOYSA-N,-3.104,223.7509,-15.92689,412.33374,5.22793,-1066.64321,-0.22216,-0.1425,-1066.65518,-0.22047,-0.13896,1392.030251839,-1324.44741,-0.21958,-0.15636
14364,14513,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,LMRSJWVAOZIQRK-UHFFFAOYSA-N,-0.752,220.8013,-46.37045,409.68752,5.20621,-946.66953,-0.17528,-0.09948,-946.72031,-0.18138,-0.11154,1387.509533451,-1324.42902,-0.21571,-0.15083
14365,14514,c1c(N)ccc(c12)c(N)c3c(c2)c(N)nnc3,LOCLQIPRMNALAT-UHFFFAOYSA-N,-3.598,300.63922,-64.43056,594.01172,6.71892,-1512.78989,-0.21161,-0.1643,-1512.848,-0.24098,-0.16719,2810.790501725,-796.36035,-0.18742,-0.1095
14366,14515,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,LOOFMXHAORGLMM-UHFFFAOYSA-N,-0.853,270.71609,-48.71045,486.25223,5.83456,-1136.05003,-0.21056,-0.15046,-1136.09331,-0.23221,-0.15286,1779.108717854,-3687.94139,-0.26452,-0.20114
14367,14516,c1cc(F)c(F)c(c12)c(F)c3c(c2)c(F)nnc3,LPBNIQKBPSXETN-UHFFFAOYSA-N,-4.153,210.23264,-34.71814,392.96237,5.06895,-796.34845,-0.18487,-0.10891,-796.38454,-0.18772,-0.11872,1127.138641887,-1136.06069,-0.21498,-0.15915
14368,14517,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,LQGKEAHPAZGDAS-UHFFFAOYSA-N,-2.207,213.82151,-44.41579,397.77761,5.10847,-871.51465,-0.18075,-0.10845,-871.56081,-0.18938,-0.1142,1262.25762567,-4311.33419,-0.26089,-0.21516
14369,14518,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,LRVGUCUAMPMFEG-UHFFFAOYSA-N,-0.783,245.68119,-47.9387,446.71863,5.51012,-902.69435,-0.14775,-0.08144,-902.74525,-0.15628,-0.09372,1524.360887493,-796.37646,-0.18299,-0.10841
14370,14519,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2)c(O)nnc3,LRZNWGWLHJJUSS-UHFFFAOYSA-N,-2.817,202.98189,-18.08536,384.26845,4.9976,-670.04147,-0.20788,-0.12668,-670.05636,-0.21648,-0.1282,877.970765887,-3064.53007,-0.24234,-0.18589
14371,14520,O=C(O)c(c1)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,LSQQJAKGPPSBLL-UHFFFAOYSA-N,-3.229,243.55016,-49.44568,441.69458,5.46889,-902.68605,-0.14793,-0.08248,-902.73769,-0.15791,-0.09577,1528.122017534,-947.67243,-0.20629,-0.1395
14372,14521,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,LTBWJNPIKOPAAC-UHFFFAOYSA-N,-3.123,216.08198,-37.62063,403.13106,5.1524,-871.52676,-0.18794,-0.10307,-871.56479,-0.19502,-0.11102,1242.259478166,-1066.63778,-0.21394,-0.14214
14373,14522,c1c(O)c(O)cc(c12)cc3c(c2O)cnnc3,LUCHJRAMRMIGAO-UHFFFAOYSA-N,-3.079,320.80817,-73.87917,574.0006,6.55469,-1701.1661,-0.21097,-0.1714,-1701.23433,-0.24058,-0.17427,3363.372297467,-868.36241,-0.21673,-0.13483
14374,14523,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,LURVNCIIXKHBFH-UHFFFAOYSA-N,-0.8,224.31866,-40.42327,417.6682,5.27171,-736.79269,-0.17392,-0.09846,-736.83521,-0.18008,-0.10932,1104.252466414,-947.67446,-0.20612,-0.14502
14375,14524,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)cnnc3,LXBSOLLDVWQEAU-UHFFFAOYSA-N,-2.985,213.69285,-34.49842,398.59717,5.11519,-681.47372,-0.15616,-0.1084,-681.50618,-0.1562,-0.11849,992.139529286,-1066.66128,-0.22729,-0.14182
14376,14525,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,LXCAMQIAQNOYQB-UHFFFAOYSA-N,-0.804,287.09044,-58.91454,510.27802,6.03173,-1324.41945,-0.20693,-0.15152,-1324.4741,-0.23646,-0.15392,2282.157448623,-902.71434,-0.14388,-0.07897
14377,14526,c1cccc(c12)c(O)c3c(c2O)c(O)nnc3,LYCDEMZNYMOQOC-UHFFFAOYSA-N,-2.934,377.41029,-93.7617,614.6205,6.88805,-2077.93013,-0.23063,-0.17463,-2078.01714,-0.25356,-0.18385,4504.901555839,-947.66308,-0.2032,-0.13965
14378,14527,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,LYNVZJSKWZXERG-UHFFFAOYSA-N,-0.901,228.38945,-40.85038,420.74763,5.29698,-792.08835,-0.16111,-0.09056,-792.13153,-0.1668,-0.10178,1254.985495168,-1817.71837,-0.21256,-0.15728
14379,14528,O=C(O)c1cccc(c12)cc3c(c2)c(C(=O)O)nnc3,MAFBJFNVJKCBAZ-UHFFFAOYSA-N,-2.893,221.9186,-43.85807,407.84428,5.19108,-1021.81563,-0.17176,-0.10555,-1021.86259,-0.17529,-0.11567,1545.58548908,-868.36307,-0.2162,-0.13603
14380,14529,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)cnnc3,MARTWACDEWEAMF-UHFFFAOYSA-N,-4.516,216.40687,-36.40567,404.41382,5.16293,-871.5359,-0.18671,-0.10303,-871.57238,-0.19648,-0.1107,1247.788974776,-792.11202,-0.1552,-0.09172
14381,14530,c1c(F)ccc(c12)c(F)c3c(c2)c(F)nnc3,MBTPORKLOGWXIM-UHFFFAOYSA-N,-3.864,350.1047,-86.13005,673.45667,7.37091,-1889.55637,-0.22517,-0.1675,-1889.63491,-0.24641,-0.17493,3832.003309097,-868.35799,-0.21653,-0.13393
14382,14531,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)cnnc3,MCGDYRURWZEPRW-UHFFFAOYSA-N,-3.03,209.6816,-35.47485,389.68179,5.04203,-681.47516,-0.15823,-0.10189,-681.5086,-0.16262,-0.11071,1009.866407018,-1021.85695,-0.17798,-0.10379
14383,14532,Fc1c(F)ccc(c12)cc3c(c2F)c(F)nnc3F,MDXCIYNDMJAOCE-UHFFFAOYSA-N,-4.448,365.83174,-48.93025,637.94645,7.07948,-3064.51723,-0.25924,-0.18494,-3064.5648,-0.25208,-0.17009,3876.921612913,-1194.30594,-0.20545,-0.13994
14384,14533,Nc1c(N)ccc(c12)c(N)c3c(c2N)c(N)nnc3N,MGKGXPUGSQLHQT-UHFFFAOYSA-N,-4.2,214.69963,-16.28554,401.49528,5.13898,-868.35298,-0.22491,-0.13667,-868.3655,-0.22015,-0.13398,1115.526716361,-1701.20744,-0.23125,-0.17125
14385,14534,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)cnnc3,MHLYRPNTHRUHSE-UHFFFAOYSA-N,-2.918,284.14546,-39.49615,505.88621,5.99569,-1817.69634,-0.22731,-0.15478,-1817.73458,-0.23428,-0.14968,2106.032950066,-2441.132,-0.24309,-0.17111
14386,14535,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)cnnc3,MHPLFFCJXPFHAU-UHFFFAOYSA-N,-1.654,288.33533,-58.08364,512.02075,6.04604,-1324.42601,-0.21392,-0.15691,-1324.47785,-0.23814,-0.16075,2237.234778551,-3064.54465,-0.24862,-0.18593
14387,14536,Fc1cc(F)cc(c12)cc3c(c2)c(F)nnc3,MJQOQVDDVCDCHW-UHFFFAOYSA-N,-3.86,205.4309,-33.22465,386.3886,5.015,-721.18785,-0.18864,-0.11325,-721.22145,-0.19667,-0.12166,1003.202427618,-902.70763,-0.14061,-0.07571
14388,14537,c1cccc(c12)c(N)c3c(c2N)c(N)nnc3N,MJWJJPQCMIBIAZ-UHFFFAOYSA-N,-3.571,229.79677,-43.45202,423.3203,5.31809,-792.09425,-0.15788,-0.08625,-792.13937,-0.16649,-0.09868,1244.144534049,-871.53259,-0.1804,-0.10098
14389,14538,c1ccc(F)c(c12)cc3c(c2F)c(F)nnc3,MJXPAZAGGKGLLW-UHFFFAOYSA-N,-3.749,209.92584,-18.66267,395.46627,5.0895,-769.19551,-0.2111,-0.13169,-769.21102,-0.21893,-0.13022,979.680742643,-3064.51644,-0.25517,-0.19085
14390,14539,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)nnc3O,MLOBPMCJNRFQEQ-UHFFFAOYSA-N,-2.945,302.93166,-65.15412,537.79495,6.25756,-1512.78618,-0.21615,-0.1598,-1512.84551,-0.2392,-0.16481,2796.702253559,-1701.2033,-0.22197,-0.16767
14391,14540,O=S(=O)(O)c1cccc(c12)cc3c(c2)cnnc3,MLUOHTFISGCRJA-UHFFFAOYSA-N,-3.015,232.35686,-43.35549,430.39818,5.37618,-792.09714,-0.16663,-0.09781,-792.14275,-0.17496,-0.10735,1234.16951001,-871.54434,-0.18467,-0.10554
14392,14541,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,MMKLSEZPRXIICU-UHFFFAOYSA-N,-2.175,339.13356,-30.64061,570.27483,6.52412,-3064.49225,-0.26509,-0.19529,-3064.52123,-0.24985,-0.18597,4252.243582559,-1136.05339,-0.20983,-0.14745
14393,14542,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,MNIHPFFIGREFHV-UHFFFAOYSA-N,-1.115,206.86199,-18.31087,387.27631,5.02229,-769.18178,-0.20268,-0.1303,-769.1969,-0.21345,-0.13233,1006.061238089,-1066.66045,-0.22317,-0.14153
14394,14543,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,MNLXQQZRSDPTAO-UHFFFAOYSA-N,-1.03,353.13416,-42.44823,604.91239,6.80838,-3064.5049,-0.25466,-0.18808,-3064.54693,-0.2512,-0.17362,3995.375394209,-1324.45328,-0.22479,-0.16548
14395,14544,Nc1ccc(N)c(c12)c(N)c3c(c2N)c(N)nnc3N,MNOWSVOPVDVOKJ-UHFFFAOYSA-N,-4.138,215.45608,-39.46212,400.74556,5.13283,-871.50726,-0.18282,-0.10411,-871.54932,-0.18771,-0.11526,1250.459315809,-1324.45446,-0.21383,-0.15687
14396,14545,Oc1ccc(O)c(c12)c(O)c3c(c2)c(O)nnc3,MNVSNRVBLPZRKU-UHFFFAOYSA-N,-2.89,220.97167,-16.99705,410.98193,5.21683,-967.49435,-0.21821,-0.14163,-967.50758,-0.2198,-0.13726,1234.387173356,-947.66114,-0.20244,-0.14293
14397,14546,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,MNYOHIKCTNDBEI-UHFFFAOYSA-N,-1.064,216.47314,-35.67964,405.11343,5.16867,-871.5369,-0.18605,-0.10297,-871.57253,-0.19456,-0.11027,1249.15420308,-796.37278,-0.18509,-0.10853
14398,14547,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,MPCVZVYNKHMFLY-UHFFFAOYSA-N,-2.192,295.60242,-57.70516,526.4878,6.16477,-1324.43503,-0.21664,-0.15745,-1324.48559,-0.2354,-0.16261,2185.900000336,-902.71202,-0.15044,-0.0873
14399,14548,Oc1c(O)ccc(c12)cc3c(c2)c(O)nnc3O,MPGHRAWBZXROFA-UHFFFAOYSA-N,-2.924,301.12933,-33.65287,521.78716,6.12619,-2441.08202,-0.24554,-0.18355,-2441.11506,-0.24547,-0.17204,3240.281076085,-1136.05754,-0.20768,-0.14961
14400,14549,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,MQPJUIPLSYUKDB-UHFFFAOYSA-N,-2.861,226.99395,-16.26424,420.08657,5.29155,-1066.63407,-0.22073,-0.14489,-1066.64636,-0.22308,-0.13867,1367.645850424,-3687.93692,-0.25539,-0.20332
14401,14550,c1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)nnc3,MRLWHRZVXGSXBV-UHFFFAOYSA-N,-4.427,210.77439,-26.90205,395.30041,5.08814,-796.37909,-0.19076,-0.10562,-796.40473,-0.19934,-0.11248,1135.0654236,-721.20075,-0.19015,-0.11489
14402,14551,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,MSEFDTYJZKSFER-UHFFFAOYSA-N,-2.776,413.35225,-45.58952,722.2513,7.77135,-4311.28259,-0.26094,-0.20966,-4311.32787,-0.26607,-0.19256,6492.458178592,-2441.13076,-0.23696,-0.17647
14403,14552,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,MTTKGDZUUCFAFR-UHFFFAOYSA-N,-3.173,372.73823,-44.88611,600.57781,6.77281,-3687.87619,-0.2365,-0.20649,-3687.91958,-0.24845,-0.19514,5406.76237499,-792.11062,-0.16283,-0.08646
14404,14553,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,MUHRQTGCTVYRPM-UHFFFAOYSA-N,-2.844,312.89327,-66.09425,566.63006,6.4942,-1512.80945,-0.21987,-0.16073,-1512.86868,-0.24057,-0.16656,2703.782824729,-1066.65988,-0.22353,-0.14161
14405,14554,Oc1ccc(O)c(c12)cc3c(c2)c(O)nnc3,MYVOCNXMOAQXPW-UHFFFAOYSA-N,-3.37,219.42206,-30.26319,406.60693,5.18093,-736.79172,-0.17169,-0.09486,-736.82308,-0.17709,-0.10313,1134.069935054,-946.6875,-0.17463,-0.09891
14406,14555,Nc1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)nnc3N,MZVGYWMCGQPMMW-UHFFFAOYSA-N,-4.039,344.62452,-41.56541,605.38475,6.81226,-3064.49632,-0.2412,-0.19287,-3064.53724,-0.25212,-0.17766,4068.020908859,-1512.81678,-0.21308,-0.16349
14407,14556,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,NARKAWZDCOJOBL-UHFFFAOYSA-N,-2.913,223.3016,-16.30244,410.80512,5.21538,-1066.63595,-0.22182,-0.14218,-1066.64851,-0.21945,-0.13855,1397.173119194,-1136.06971,-0.21185,-0.14981
14408,14557,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,NBBOXWYWRWQMFS-UHFFFAOYSA-N,-0.79,414.56353,-40.07262,632.05315,7.03112,-4311.26291,-0.2813,-0.22353,-4311.30273,-0.27279,-0.21236,6783.277707334,-796.36357,-0.18436,-0.10842
14409,14558,c1c(O)ccc(c12)cc3c(c2O)cnnc3,NCUAFIHYRPULQN-UHFFFAOYSA-N,-3.269,238.52524,-49.23938,435.94925,5.42173,-847.3922,-0.1625,-0.0875,-847.44551,-0.17155,-0.09935,1371.181577025,-871.52955,-0.18232,-0.108
14410,14559,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,NDDLGKPRMTYGCM-UHFFFAOYSA-N,-1.109,219.75159,-17.03558,408.37283,5.19542,-967.49657,-0.21861,-0.13942,-967.50983,-0.22,-0.13622,1242.080937273,-902.71516,-0.14738,-0.08108
14411,14560,Nc1cc(N)cc(c12)cc3c(c2N)c(N)nnc3,NEMOYWRPBAEMLC-UHFFFAOYSA-N,-3.714,243.74086,-39.56771,445.28799,5.49838,-947.65689,-0.21212,-0.15284,-947.69292,-0.22977,-0.14576,1395.270186675,-670.05242,-0.20932,-0.12629
14412,14561,Fc1cc(F)cc(c12)c(F)c3c(c2F)c(F)nnc3,NGAQDZYMLRQWTK-UHFFFAOYSA-N,-4.323,218.98428,-53.1929,405.15043,5.16898,-946.66444,-0.17852,-0.10462,-946.72194,-0.18348,-0.11364,1393.434332801,-902.7064,-0.14755,-0.08215
14413,14562,Oc1c(O)cc(O)c(c12)c(O)c3c(c2)c(O)nnc3,NIFUDVUHGWDDPO-UHFFFAOYSA-N,-2.853,214.04226,-32.48341,400.17573,5.12815,-681.48171,-0.17754,-0.11002,-681.51363,-0.1773,-0.11895,987.429173807,-871.54186,-0.18751,-0.10259
14414,14563,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,NIJPULZXDDRKEY-UHFFFAOYSA-N,-2.762,232.30167,-43.16066,428.20437,5.35817,-792.09272,-0.17243,-0.09522,-792.13839,-0.17802,-0.10564,1229.792333273,-1701.19594,-0.21232,-0.17075
14415,14564,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3,NINFBJPGPWAKFM-UHFFFAOYSA-N,-2.956,230.34894,-15.34566,422.4825,5.31122,-1165.79862,-0.2322,-0.1458,-1165.8098,-0.22561,-0.13877,1521.767009303,-736.80944,-0.17375,-0.09818
14416,14565,Oc1c(O)ccc(c12)cc3c(c2O)cnnc3,NIUTVIUKMJWJLH-UHFFFAOYSA-N,-3.152,228.42134,-37.06052,420.76227,5.2971,-792.09803,-0.16017,-0.08577,-792.1357,-0.17175,-0.09472,1260.732179811,-681.48507,-0.15601,-0.10832
14417,14566,Oc1c(O)ccc(c12)cc3c(c2O)c(O)nnc3,NIZZOIQJWPEXHA-UHFFFAOYSA-N,-2.917,304.07026,-66.93295,582.37975,6.62346,-1512.79383,-0.21328,-0.16515,-1512.85469,-0.24078,-0.1671,2784.449807651,-1324.44181,-0.20836,-0.15099
14418,14567,Nc1c(N)cc(N)c(c12)cc3c(c2N)c(N)nnc3N,NJGNOQZNEKTCQX-UHFFFAOYSA-N,-4.048,219.95726,-16.50993,409.06882,5.20113,-967.50412,-0.22794,-0.1391,-967.5168,-0.22308,-0.13466,1242.461125051,-2077.96441,-0.23093,-0.17369
14419,14568,c1cccc(c12)cc3c(c2)c(F)nnc3,NJRWOOPGICLOGC-UHFFFAOYSA-N,-3.628,218.891,-52.47605,405.20839,5.16945,-946.66475,-0.17815,-0.10394,-946.72088,-0.18236,-0.11286,1395.709383959,-792.10549,-0.16074,-0.09018
14420,14569,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)nnc3,NJVDYLVGZGMEMB-UHFFFAOYSA-N,-4.189,219.80482,-52.98066,407.8479,5.19111,-946.67842,-0.18119,-0.10535,-946.73496,-0.1931,-0.11034,1387.381770485,-1021.833,-0.1711,-0.10496
14421,14570,c1c(O)c(O)cc(c12)cc3c(c2O)c(O)nnc3,NKQLSJAWABLBNW-UHFFFAOYSA-N,-3.037,221.75254,-29.24704,414.49791,5.24569,-759.2668,-0.20218,-0.13409,-759.29153,-0.21579,-0.1421,1075.249689464,-871.55133,-0.18627,-0.1026
14422,14571,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,NNUCBDYPFBDDJT-UHFFFAOYSA-N,-2.297,227.87532,-37.02144,418.80258,5.28102,-792.08848,-0.15607,-0.08686,-792.12659,-0.16048,-0.09873,1258.986759092,-1889.59088,-0.22601,-0.1667
14423,14572,Nc1cc(N)cc(c12)cc3c(c2)c(N)nnc3,NOGUXFUCYKBJDY-UHFFFAOYSA-N,-3.543,213.40946,-35.99443,398.51283,5.1145,-681.4837,-0.17416,-0.1001,-681.52005,-0.18106,-0.11026,989.816783402,-681.4852,-0.15793,-0.10183
14424,14573,Nc1ccc(N)c(c12)cc3c(c2)cnnc3,NPBUJSUVEDOBEH-UHFFFAOYSA-N,-2.704,236.54478,-42.40507,432.17413,5.39075,-847.39017,-0.15405,-0.08503,-847.43528,-0.16086,-0.098,1384.981159237,-3064.55239,-0.26027,-0.18354
14425,14574,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)cnnc3,NPMUHAMYSSZDHG-UHFFFAOYSA-N,-2.937,225.06828,-43.0573,419.38051,5.28576,-736.79578,-0.15395,-0.09536,-736.8396,-0.1758,-0.10422,1102.014766853,-868.36812,-0.22447,-0.13618
14426,14575,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,NPPIFOXDHKPRCT-UHFFFAOYSA-N,-2.267,216.8491,-16.06487,400.48431,5.13068,-967.48915,-0.21887,-0.13769,-967.50157,-0.21741,-0.13666,1270.93661458,-1817.71841,-0.22842,-0.15399
14427,14576,Nc1ccc(N)c(c12)c(N)c3c(c2)c(N)nnc3,NQPJVAWKWWMWEH-UHFFFAOYSA-N,-3.741,229.0322,-48.75805,420.42029,5.29429,-792.08022,-0.15742,-0.09289,-792.13035,-0.16797,-0.10586,1242.213166607,-1324.45014,-0.21545,-0.15614
14428,14577,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)cnnc3,NSBKXNKCKOEWPT-UHFFFAOYSA-N,-2.973,217.04997,-15.05158,401.27971,5.13721,-967.49652,-0.22336,-0.13724,-967.50766,-0.22075,-0.13509,1272.899003386,-721.20132,-0.19042,-0.11272
14429,14578,c1cc(O)cc(c12)cc3c(c2O)c(O)nnc3O,NUXFAUDUEMLGFP-UHFFFAOYSA-N,-2.997,223.1376,-37.91903,415.62952,5.25498,-736.79135,-0.173,-0.10244,-736.83064,-0.17598,-0.11126,1109.125811779,-792.11018,-0.15768,-0.086
14430,14579,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,NVGJOPRTUJVQND-UHFFFAOYSA-N,-2.282,268.38265,-49.48374,480.06635,5.78379,-1136.04163,-0.2108,-0.14784,-1136.08621,-0.22882,-0.1525,1814.160444614,-769.20862,-0.21273,-0.13117
14431,14580,c1cccc(c12)c(N)c3c(c2N)cnnc3,NXVYYALFSDUTGL-UHFFFAOYSA-N,-2.988,310.94501,-66.81303,556.74555,6.41308,-1512.80428,-0.22699,-0.16948,-1512.86481,-0.24044,-0.16975,2682.845249096,-1512.81314,-0.21745,-0.15897
14432,14581,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,NYEGRSCXKGGZGE-UHFFFAOYSA-N,-0.775,224.42806,-16.09887,413.40887,5.23675,-1066.62835,-0.21339,-0.14259,-1066.64028,-0.21988,-0.1395,1386.832750508,-792.11628,-0.16625,-0.09734
14433,14582,Fc1cccc(c12)cc3c(c2)c(F)nnc3F,NZGPJQKWSQOSLJ-UHFFFAOYSA-N,-3.77,219.16685,-49.7179,406.70083,5.1817,-946.67724,-0.18019,-0.10257,-946.73022,-0.18718,-0.1105,1401.292700585,-3064.52643,-0.26398,-0.19395
14434,14583,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,OAGGLWDUQPBEEE-UHFFFAOYSA-N,-1.811,233.94885,-49.48925,432.6198,5.39441,-792.09803,-0.14986,-0.08813,-792.14878,-0.17449,-0.09841,1220.572272635,-769.19487,-0.20438,-0.12975
14435,14584,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,OAHJXNOEEKHMEH-UHFFFAOYSA-N,-3.173,260.32889,-46.97804,485.89891,5.83166,-1136.02589,-0.20954,-0.14705,-1136.06852,-0.22825,-0.15392,1877.923041916,-3064.53977,-0.25559,-0.1867
14436,14585,c1ccc(O)c(c12)cc3c(c2O)cnnc3,OAZPMPCDJIYSFH-UHFFFAOYSA-N,-3.135,221.65041,-17.54013,412.65255,5.23054,-967.49007,-0.21726,-0.13992,-967.50417,-0.22262,-0.13502,1228.996511749,-871.52243,-0.18322,-0.10364
14437,14586,c1c(N)cc(N)c(c12)cc3c(c2N)c(N)nnc3,OCIDMQGVEWUIKN-UHFFFAOYSA-N,-3.73,401.89079,-40.76257,636.96432,7.07142,-4311.27635,-0.26748,-0.22324,-4311.31466,-0.26333,-0.20978,6728.130207948,-967.50964,-0.21976,-0.14089
14438,14587,c1cc(F)cc(c12)cc3c(c2)c(F)nnc3,OCPHXKTVCAADLJ-UHFFFAOYSA-N,-3.762,355.0286,-46.34909,613.60593,6.87972,-3064.50427,-0.25177,-0.18999,-3064.55027,-0.25225,-0.1767,4050.031116051,-871.55201,-0.18557,-0.10257
14439,14588,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,OCRTWPVALXNUAF-UHFFFAOYSA-N,-2.793,219.95708,-16.52663,408.83899,5.19925,-967.50419,-0.22733,-0.13902,-967.51697,-0.22262,-0.13453,1243.843485185,-1324.45905,-0.21804,-0.15665
14440,14589,Nc1c(N)ccc(c12)cc3c(c2)c(N)nnc3N,OEBVJWGRXUEMBB-UHFFFAOYSA-N,-3.781,219.1588,-17.83054,406.90434,5.18337,-967.4933,-0.21796,-0.13833,-967.50795,-0.21924,-0.13522,1249.34515036,-2441.10911,-0.24616,-0.18257
14441,14590,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,OEUMFBKSJLDOJP-UHFFFAOYSA-N,-0.963,311.1882,-37.08901,527.96426,6.17688,-2441.09345,-0.22459,-0.18168,-2441.12955,-0.24197,-0.17142,3118.625762768,-1066.65111,-0.22228,-0.14399
14442,14591,Fc1cccc(c12)cc3c(c2F)cnnc3,OFPMBPDJSGSUTO-UHFFFAOYSA-N,-3.715,234.58416,-42.50316,427.70069,5.35404,-847.38583,-0.15012,-0.087,-847.43057,-0.15844,-0.09848,1395.844788594,-796.39422,-0.19025,-0.10514
14443,14592,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,OIAXOXMWDBCMJV-UHFFFAOYSA-N,-1.059,280.13742,-39.81246,492.79206,5.88823,-1817.6906,-0.21627,-0.16045,-1817.73032,-0.23803,-0.15385,2138.757109304,-4311.32954,-0.26181,-0.20774
14444,14593,Oc1c(O)c(O)cc(c12)cc3c(c2O)cnnc3,OIIJXOJIYUHDJO-UHFFFAOYSA-N,-2.98,306.97744,-66.17463,549.39499,6.35276,-1512.79577,-0.21935,-0.16187,-1512.85528,-0.24037,-0.16804,2774.390810397,-3687.9168,-0.23787,-0.20481
14445,14594,Fc1cc(F)c(F)c(c12)cc3c(c2)c(F)nnc3,OIWZOQUETGTYCJ-UHFFFAOYSA-N,-4.171,208.50959,-18.63676,391.17992,5.05432,-769.18634,-0.20255,-0.13267,-769.20142,-0.214,-0.13313,991.488463634,-1512.83827,-0.2212,-0.1598
14446,14595,c1c(O)ccc(c12)cc3c(c2O)c(O)nnc3O,OIXHEQFBLRSRCZ-UHFFFAOYSA-N,-3.021,215.1973,-35.28291,402.58582,5.14793,-681.48467,-0.17833,-0.10565,-681.52018,-0.18144,-0.11635,983.027150755,-736.80669,-0.17143,-0.09458
14447,14596,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,OKEQSEJHGGULMU-UHFFFAOYSA-N,-3.111,347.82414,-39.28336,573.87562,6.55367,-3064.49848,-0.25101,-0.1944,-3064.53603,-0.25581,-0.18187,4132.824722913,-3064.53144,-0.24264,-0.19137
14448,14597,O=S(=O)(O)c1cccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,OKYKFJFIPZBRAL-UHFFFAOYSA-N,-0.777,237.05281,-49.48291,432.57371,5.39403,-847.38768,-0.1454,-0.08172,-847.43962,-0.1581,-0.09408,1377.617913039,-1066.65328,-0.22328,-0.14132
14449,14598,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)nnc3,OMWVYGNSYHIPIM-UHFFFAOYSA-N,-4.529,207.4693,-29.63552,391.22585,5.0547,-721.20453,-0.19715,-0.11232,-721.2331,-0.20092,-0.12008,996.6243166,-4311.30659,-0.28108,-0.22192
14450,14599,c1cccc(c12)cc3c(c2O)c(O)nnc3O,OMXLMENHMIPUJZ-UHFFFAOYSA-N,-3.104,213.72936,-41.21245,396.89341,5.10121,-871.49804,-0.1761,-0.10732,-871.54294,-0.18173,-0.11737,1262.871905507,-847.41168,-0.16196,-0.08706
14451,14600,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,ONELOIKSUDUMIK-UHFFFAOYSA-N,-0.605,211.54194,-16.64815,393.13902,5.0704,-868.3326,-0.20681,-0.13464,-868.34552,-0.21466,-0.13604,1136.051999583,-967.51176,-0.22014,-0.13858
14452,14601,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,ONMHNSVJRHIPHP-UHFFFAOYSA-N,-0.804,326.04989,-48.87756,576.27311,6.57334,-2441.09318,-0.23674,-0.1723,-2441.14145,-0.24581,-0.16382,2940.212444982,-947.67501,-0.21341,-0.15199
14453,14602,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,ONSVTMXFJHNQDX-UHFFFAOYSA-N,-3.002,244.93718,-45.1578,444.57831,5.49255,-902.68627,-0.15798,-0.08697,-902.73281,-0.16392,-0.09826,1523.932146257,-946.68177,-0.18005,-0.10406
14454,14603,Nc1cccc(c12)cc3c(c2N)c(N)nnc3,ONTQHMSVOXFKKE-UHFFFAOYSA-N,-3.476,417.01891,-39.84222,674.71177,7.38121,-4311.31136,-0.28952,-0.21852,-4311.35043,-0.27339,-0.20136,6505.802334092,-681.49445,-0.17721,-0.10979
14455,14604,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,ONZDVDSZASAGOZ-UHFFFAOYSA-N,-0.906,398.43933,-38.91678,615.36229,6.89414,-4311.25706,-0.23656,-0.22031,-4311.29324,-0.25142,-0.2115,6870.215028027,-792.11047,-0.17207,-0.09492
14456,14605,Fc1c(F)ccc(c12)c(F)c3c(c2F)c(F)nnc3,OOSSJIAZLYGBNJ-UHFFFAOYSA-N,-4.349,352.79693,-45.22724,582.74888,6.62649,-3064.48784,-0.2325,-0.19673,-3064.53242,-0.24661,-0.18628,4125.500646632,-1165.81617,-0.23137,-0.1449
14457,14606,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,OPGRTDNPKSFYES-UHFFFAOYSA-N,-0.667,205.32337,-23.64894,386.35557,5.01473,-721.2119,-0.19499,-0.11063,-721.23386,-0.20085,-0.11678,1011.362369858,-792.11442,-0.1599,-0.08556
14458,14607,Nc1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)nnc3,OQWSGANUYXYSFW-UHFFFAOYSA-N,-4.167,228.33871,-35.91882,420.19178,5.29242,-792.09082,-0.16183,-0.09132,-792.12815,-0.16686,-0.10134,1255.216511531,-1512.82181,-0.21482,-0.16441
14459,14608,c1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)nnc3,ORIINWIXKGUEDH-UHFFFAOYSA-N,-4.198,337.91696,-37.63782,554.48317,6.39452,-3064.48271,-0.24472,-0.19331,-3064.52127,-0.24739,-0.1807,4283.496531761,-967.51915,-0.22728,-0.13843
14460,14609,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2)cnnc3,ORQNCNNZSKXZCL-UHFFFAOYSA-N,-2.882,279.84447,-55.07298,550.45291,6.36144,-1324.40638,-0.21277,-0.15621,-1324.45611,-0.23589,-0.16029,2327.258077527,-946.6821,-0.17963,-0.10347
14461,14610,Oc1cc(O)c(O)c(c12)cc3c(c2O)c(O)nnc3,OSRJJAWTKAUXRT-UHFFFAOYSA-N,-2.85,288.66799,-40.75211,516.39681,6.08195,-1817.69761,-0.23019,-0.15618,-1817.73743,-0.23267,-0.14924,2047.040729737,-946.69637,-0.18072,-0.10484
14462,14611,Nc1c(N)ccc(c12)cc3c(c2)cnnc3,OSRYURGTNOEHPI-UHFFFAOYSA-N,-3.102,218.53952,-39.58322,404.31461,5.16212,-946.67872,-0.17162,-0.0997,-946.72018,-0.18082,-0.11054,1401.365984626,-759.28031,-0.20378,-0.1336
14463,14612,Nc1c(N)c(N)cc(c12)cc3c(c2)c(N)nnc3,OZAYGVOZISZFNN-UHFFFAOYSA-N,-3.552,220.71884,-45.4256,410.20733,5.21048,-946.67027,-0.17515,-0.09949,-946.71944,-0.18027,-0.11231,1388.658120749,-792.10343,-0.15595,-0.08677
14464,14613,c1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)nnc3F,OZUYPEHVTJHSIT-UHFFFAOYSA-N,-4.708,215.8895,-33.79162,404.37291,5.16259,-681.48575,-0.18101,-0.10362,-681.51987,-0.19315,-0.11377,976.748064537,-681.49559,-0.17396,-0.09989
14465,14614,Nc1cccc(c12)cc3c(c2N)c(N)nnc3N,PCYQFISOVBZZEC-UHFFFAOYSA-N,-3.762,313.0964,-37.54597,538.56226,6.26386,-2441.09943,-0.24507,-0.17899,-2441.13682,-0.243,-0.16742,3076.31900389,-847.40795,-0.15383,-0.08476
14466,14615,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,PDBZCIPBJGPQCA-UHFFFAOYSA-N,-2.803,254.10503,-48.78468,458.91506,5.61021,-957.99341,-0.15355,-0.08131,-958.0452,-0.16256,-0.09238,1665.376585449,-736.81112,-0.15384,-0.09522
14467,14616,c1cc(F)cc(c12)cc3c(c2F)c(F)nnc3F,PDCZJAODSNIJCV-UHFFFAOYSA-N,-4.226,355.059,-48.50674,642.71041,7.11858,-3064.50038,-0.25522,-0.18557,-3064.54961,-0.25554,-0.17381,4028.403343747,-967.50488,-0.22012,-0.13693
14468,14617,Oc1c(O)cc(O)c(c12)cc3c(c2O)c(O)nnc3,PEDXTDUQSQDRPU-UHFFFAOYSA-N,-2.75,231.62108,-15.18821,426.2351,5.34201,-1165.79699,-0.23415,-0.1471,-1165.80781,-0.22681,-0.13957,1512.911952104,-792.09698,-0.1571,-0.09253
14469,14618,Oc1cc(O)cc(c12)cc3c(c2O)c(O)nnc3O,PEPCOVILPZTTDV-UHFFFAOYSA-N,-2.829,209.24778,-18.89635,393.13824,5.07039,-769.18304,-0.20208,-0.1317,-769.19883,-0.21599,-0.13136,985.946505743,-967.51139,-0.2227,-0.13658
14470,14619,c1cccc(c12)cc3c(c2)c(C(=O)O)nnc3,PFAXQEFEHJWMMJ-UHFFFAOYSA-N,-3.269,239.5196,-38.28548,444.82862,5.49461,-947.64389,-0.20674,-0.13859,-947.67863,-0.22235,-0.14499,1476.528772735,-736.80755,-0.17263,-0.10211
14471,14620,Nc1ccc(N)c(c12)cc3c(c2N)c(N)nnc3,PGKVPYNCMGICHX-UHFFFAOYSA-N,-3.754,218.72992,-15.63004,405.64518,5.17304,-967.50258,-0.22619,-0.1391,-967.51413,-0.22131,-0.13604,1257.030353891,-1136.06141,-0.21209,-0.14722
14472,14621,c1cc(N)cc(c12)cc3c(c2N)cnnc3,PKXNINHCCSYQCH-UHFFFAOYSA-N,-2.86,320.94294,-44.07172,561.28494,6.45034,-2441.09751,-0.24489,-0.17059,-2441.14167,-0.24218,-0.16351,3020.88580593,-1512.83398,-0.22828,-0.16836
14473,14622,Nc1cc(N)c(N)c(c12)cc3c(c2N)c(N)nnc3,PLOMAMAQCLLRJG-UHFFFAOYSA-N,-4.181,218.97589,-46.0293,404.66424,5.16499,-946.65355,-0.17484,-0.10264,-946.70487,-0.18115,-0.11414,1392.631323242,-1066.64417,-0.21473,-0.14173
14474,14623,c1c(N)ccc(c12)cc3c(c2)c(N)nnc3N,PLWKMPOLOGIBFF-UHFFFAOYSA-N,-3.546,289.35346,-57.70816,513.40511,6.0574,-1324.42608,-0.21953,-0.16585,-1324.47733,-0.23859,-0.1636,2203.615064023,-946.69502,-0.17976,-0.10207
14475,14624,Fc1cccc(c12)c(F)c3c(c2F)c(F)nnc3,PMCWULJDDGVQIK-UHFFFAOYSA-N,-4.073,219.01792,-49.46866,405.54985,5.17225,-946.67078,-0.17867,-0.10352,-946.72312,-0.18946,-0.11093,1389.48633608,-792.11533,-0.14975,-0.08795
14476,14625,c1c(N)c(N)cc(c12)c(N)c3c(c2N)cnnc3,PMNHXVZVXBZTAF-UHFFFAOYSA-N,-3.543,282.77836,-56.0817,511.15076,6.0389,-1324.41845,-0.2077,-0.15793,-1324.4688,-0.23829,-0.16057,2294.356532251,-1136.04577,-0.2107,-0.14641
14477,14626,c1cccc(c12)c(F)c3c(c2F)c(F)nnc3F,PMRNTNBAEQUIIX-UHFFFAOYSA-N,-4.088,221.63568,-17.52347,412.55289,5.22973,-967.49017,-0.21738,-0.13999,-967.50411,-0.22261,-0.13498,1226.952204442,-967.50516,-0.21896,-0.1392
14478,14627,Nc1c(N)ccc(c12)cc3c(c2)c(N)nnc3,PNFZOQFLXQLXRR-UHFFFAOYSA-N,-3.583,224.45005,-56.29339,414.13976,5.24275,-1021.83081,-0.17558,-0.10114,-1021.89208,-0.18319,-0.10939,1532.457200247,-4311.32157,-0.26732,-0.22149
14479,14628,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)c(C(=O)O)nnc3,POSIRFWMRODNFU-UHFFFAOYSA-N,-2.972,215.24089,-17.76308,402.5731,5.14782,-868.34315,-0.21476,-0.13646,-868.35754,-0.21924,-0.13355,1105.343347437,-3064.53803,-0.2525,-0.18863
14480,14629,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,PRETUSCDLVHTHO-UHFFFAOYSA-N,-3.047,275.95938,-30.50596,513.61849,6.05915,-1817.71322,-0.22064,-0.16064,-1817.7414,-0.23661,-0.14762,2135.345802878,-967.51894,-0.22672,-0.13839
14481,14630,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)cnnc3,PUOMIMGDRZIQHL-UHFFFAOYSA-N,-4.526,208.62129,-39.50826,389.86949,5.04357,-796.35816,-0.18317,-0.11072,-796.39853,-0.19648,-0.11584,1140.03303651,-967.50801,-0.21943,-0.13762
14482,14631,Oc1ccc(O)c(c12)cc3c(c2O)c(O)nnc3O,PWHIAFLSUZHMPK-UHFFFAOYSA-N,-2.764,231.22766,-46.34097,426.38089,5.34321,-792.09425,-0.16558,-0.08857,-792.14355,-0.177,-0.09982,1231.544127939,-2441.12125,-0.22573,-0.1806
14483,14632,c1c(N)c(N)cc(c12)cc3c(c2)c(N)nnc3N,PWQVIFQIMKXCRP-UHFFFAOYSA-N,-3.435,214.21477,-46.00698,397.97309,5.11007,-871.49746,-0.17702,-0.1067,-871.5479,-0.18379,-0.11685,1257.700336453,-847.4041,-0.14981,-0.08665
14484,14633,c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,PWRRSCBEGWNUDZ-UHFFFAOYSA-N,-2.783,225.70372,-16.44631,416.63144,5.2632,-1066.63855,-0.22093,-0.14262,-1066.65117,-0.2233,-0.13731,1374.555905449,-1817.71178,-0.21773,-0.15964
14485,14634,Fc1c(F)c(F)cc(c12)cc3c(c2)c(F)nnc3,PYMIGNNISPERTO-UHFFFAOYSA-N,-4.147,207.66268,-36.95414,391.48007,5.05679,-721.18965,-0.18915,-0.11452,-721.22698,-0.19796,-0.12261,984.155594394,-1512.82422,-0.22024,-0.16099
14486,14635,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,PYSGEEGOKNHUJX-UHFFFAOYSA-N,-0.919,220.75845,-31.7113,409.85579,5.20759,-736.80043,-0.17059,-0.09666,-736.83318,-0.18178,-0.10326,1130.157197253,-769.19951,-0.20421,-0.13202
14487,14636,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,QBBPPXQGGKDUKE-UHFFFAOYSA-N,-0.906,285.57301,-58.76522,539.6815,6.27304,-1324.41719,-0.21682,-0.15665,-1324.47088,-0.23663,-0.15775,2286.553975571,-681.49661,-0.17817,-0.10541
14488,14637,c1c(F)ccc(c12)cc3c(c2F)c(F)nnc3F,QCCMLBAHBXFWES-UHFFFAOYSA-N,-4.177,213.11503,-39.35657,400.52039,5.13098,-796.3594,-0.19206,-0.10945,-796.39972,-0.19721,-0.11817,1106.608940425,-3064.53284,-0.25208,-0.19312
14489,14638,Fc1cc(F)cc(c12)cc3c(c2F)c(F)nnc3,QGACTSDBPPFAED-UHFFFAOYSA-N,-4.191,217.72337,-56.21386,402.99558,5.15129,-946.66063,-0.17791,-0.10693,-946.72154,-0.18585,-0.1128,1398.044858582,-847.40722,-0.14505,-0.08135
14490,14639,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,QGLRFGJCCYEESG-UHFFFAOYSA-N,-1.145,323.67656,-74.1044,555.28593,6.40111,-1701.16854,-0.2171,-0.16966,-1701.23762,-0.24297,-0.17529,3334.140199244,-721.21877,-0.19679,-0.11193
14491,14640,Nc1c(N)ccc(c12)c(N)c3c(c2N)c(N)nnc3,QHJXWRNGYNMXKX-UHFFFAOYSA-N,-4.193,345.3112,-84.99261,598.63646,6.75687,-1889.54409,-0.21934,-0.17189,-1889.62405,-0.24515,-0.17835,3910.318114304,-871.51379,-0.17548,-0.10672
14492,14641,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)cnnc3,QIEWSYRMIPSQPY-UHFFFAOYSA-N,-1.773,263.69111,-48.27968,473.94603,5.73357,-1136.041,-0.2076,-0.15072,-1136.0852,-0.23535,-0.15205,1833.824261761,-868.34731,-0.20864,-0.13392
14493,14642,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,QKAQGJHPGMOPIH-UHFFFAOYSA-N,-2.824,217.82254,-42.64645,406.92473,5.18354,-871.51312,-0.17926,-0.10653,-871.55803,-0.18336,-0.11771,1239.167917138,-2441.12179,-0.23824,-0.17122
14494,14643,Fc1ccc(F)c(c12)cc3c(c2)cnnc3,QKUYQOUOYKTBIS-UHFFFAOYSA-N,-3.665,286.44865,-58.14988,515.28889,6.07286,-1324.41988,-0.22154,-0.1628,-1324.47366,-0.23783,-0.15988,2241.304212642,-902.70716,-0.15728,-0.08641
14495,14644,Nc1cc(N)cc(c12)cc3c(c2)cnnc3,QLBBDBHROVGTBL-UHFFFAOYSA-N,-3.063,212.96688,-32.94458,400.26306,5.12887,-796.37209,-0.19188,-0.10813,-796.40449,-0.19989,-0.11649,1119.007056451,-4311.35802,-0.28948,-0.21661
14496,14645,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,QLEDFAGIFRSWPQ-UHFFFAOYSA-N,-0.952,213.92427,-17.36194,399.10778,5.11938,-868.33577,-0.20655,-0.13567,-868.34947,-0.2175,-0.13496,1115.161955329,-4311.30217,-0.23811,-0.21864
14497,14646,c1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)nnc3,QLXGLXALRMNLBN-UHFFFAOYSA-N,-4.133,215.36663,-43.41602,400.78855,5.13318,-871.50147,-0.17828,-0.10488,-871.5487,-0.18183,-0.11745,1254.462906035,-3064.52167,-0.23387,-0.19532
14498,14647,Oc1cccc(c12)cc3c(c2)c(O)nnc3,QNDNIRCECQZFHQ-UHFFFAOYSA-N,-3.105,336.88574,-40.08117,570.97297,6.52985,-3064.47319,-0.24511,-0.19798,-3064.51315,-0.25079,-0.18728,4263.03829988,-721.2249,-0.19451,-0.11014
14499,14648,Oc1c(O)ccc(c12)c(O)c3c(c2O)cnnc3,QODIHUXRTYXNNS-UHFFFAOYSA-N,-2.925,230.3877,-15.68314,423.25415,5.31755,-1165.79532,-0.23143,-0.1476,-1165.80682,-0.22293,-0.14075,1525.749051979,-792.10749,-0.16158,-0.09109
14500,14649,Fc1cccc(c12)c(F)c3c(c2F)cnnc3,QPAJESYPMZHQJO-UHFFFAOYSA-N,-3.837,278.26153,-54.48091,514.11601,6.06323,-1324.40578,-0.20662,-0.16556,-1324.45553,-0.2384,-0.16656,2342.765086308,-3064.51512,-0.24515,-0.19217
14501,14650,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,QPBCREWTDODMCT-UHFFFAOYSA-N,-1.133,264.15751,-46.92027,479.27746,5.77732,-1136.02871,-0.21283,-0.14855,-1136.07071,-0.22482,-0.15771,1859.912289138,-1324.42926,-0.21384,-0.1555
14502,14651,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)nnc3,QPXJAUPAXURHFH-UHFFFAOYSA-N,-4.239,213.35189,-16.05177,398.03106,5.11055,-868.34779,-0.21574,-0.13552,-868.35993,-0.2186,-0.13503,1123.495254044,-1817.71972,-0.23149,-0.1554
14503,14652,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,QQIUESKTJZUCNI-UHFFFAOYSA-N,-0.603,232.22673,-46.59055,428.18108,5.35798,-792.09185,-0.16947,-0.09249,-792.13932,-0.17725,-0.10313,1227.791859181,-946.69472,-0.17105,-0.09919
14504,14653,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,QRBBQLLVNFWCJK-UHFFFAOYSA-N,-0.751,218.71253,-18.05677,405.45163,5.17145,-967.48633,-0.21782,-0.1379,-967.50153,-0.21785,-0.13462,1255.855396788,-946.68788,-0.17465,-0.09908
14505,14654,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,QSDJRGKGCAIYGA-UHFFFAOYSA-N,-0.923,303.62599,-66.44373,592.0904,6.70315,-1512.79258,-0.20935,-0.16121,-1512.85387,-0.23856,-0.16373,2801.4874454,-681.49914,-0.18245,-0.10331
14506,14655,c1cccc(c12)cc3c(c2O)c(O)nnc3,QSMJGYDCKRNLJA-UHFFFAOYSA-N,-3.107,207.2597,-32.35802,390.21976,5.04644,-721.18993,-0.18967,-0.11533,-721.22204,-0.19361,-0.12332,989.136542801,-2441.12692,-0.24587,-0.1779
14507,14656,Nc1c(N)ccc(c12)cc3c(c2N)c(N)nnc3,QWBBDYJUCLTUGM-UHFFFAOYSA-N,-3.734,239.60335,-15.08456,434.44096,5.40936,-1364.07721,-0.23455,-0.15234,-1364.08776,-0.22494,-0.14371,1841.742739785,-958.01644,-0.15289,-0.08077
14508,14657,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,QWMDUAOSWNITFL-UHFFFAOYSA-N,-1.038,284.99592,-56.29578,546.30527,6.3274,-1324.41748,-0.20988,-0.15906,-1324.46727,-0.2377,-0.16226,2280.739018468,-3064.53583,-0.25615,-0.18427
14509,14658,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,QWZJYFMFTIYJKE-UHFFFAOYSA-N,-2.862,207.06897,-17.28775,388.42755,5.03173,-769.18983,-0.21135,-0.12954,-769.20398,-0.21678,-0.13043,1007.86249414,-1165.81474,-0.23411,-0.14622
14510,14659,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,QXODXURSGFRKPH-UHFFFAOYSA-N,-2.118,387.50765,-43.13284,715.25726,7.71396,-3687.90258,-0.27892,-0.20599,-3687.94498,-0.26114,-0.18339,5109.752264893,-769.19475,-0.20344,-0.13121
14511,14660,c1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)nnc3,QXYHYCJMZKVPOW-UHFFFAOYSA-N,-2.804,223.32491,-45.93968,415.79048,5.2563,-946.67893,-0.17649,-0.10231,-946.72791,-0.18314,-0.11397,1372.466758651,-947.66127,-0.2081,-0.13801
14512,14661,Oc1cc(O)c(O)c(c12)c(O)c3c(c2)c(O)nnc3,QYIIQANVNASHCF-UHFFFAOYSA-N,-2.847,215.81845,-34.52796,402.77276,5.14946,-871.53511,-0.18444,-0.10085,-871.5702,-0.19377,-0.1105,1262.340946065,-967.51782,-0.22554,-0.13841
14513,14662,c1c(N)c(N)cc(c12)cc3c(c2)cnnc3,QYOJZOOZTRMBBK-UHFFFAOYSA-N,-2.797,211.75491,-15.6585,393.46183,5.07305,-868.34076,-0.21544,-0.1339,-868.35269,-0.21765,-0.13422,1137.877114861,-2441.12536,-0.24592,-0.16962
14514,14663,O=S(=O)(O)c(c1)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,QYYSZWBAKUTOBU-UHFFFAOYSA-N,-1.142,224.39827,-17.1363,413.99524,5.24156,-1066.63698,-0.22129,-0.14293,-1066.65056,-0.2191,-0.13824,1388.718497425,-946.67116,-0.17427,-0.10213
14515,14664,Nc1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)nnc3N,QZFUYVPFMOXBOS-UHFFFAOYSA-N,-4.096,220.35879,-57.84359,405.11562,5.16869,-1021.82514,-0.17256,-0.10364,-1021.8899,-0.18214,-0.10708,1561.444032062,-1324.45064,-0.22092,-0.16489
14516,14665,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,RBRMVXFSPQVATE-UHFFFAOYSA-N,-0.648,221.03329,-17.54942,410.62857,5.21393,-967.47413,-0.20822,-0.14031,-967.48788,-0.22003,-0.13649,1236.989945708,-946.68813,-0.18037,-0.103
14517,14666,c1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)nnc3F,RCLGYQUTGVESKI-UHFFFAOYSA-N,-4.806,246.85785,-51.17827,449.07537,5.52946,-902.70061,-0.15587,-0.08052,-902.75477,-0.16815,-0.09274,1511.242373275,-1324.44073,-0.20892,-0.15721
14518,14667,Fc1c(F)ccc(c12)cc3c(c2)cnnc3,RDPVMUIZEJBBDD-UHFFFAOYSA-N,-3.783,225.03176,-16.02781,415.32207,5.25245,-1066.6405,-0.22198,-0.14405,-1066.65245,-0.22038,-0.13959,1381.680147348,-967.50532,-0.21887,-0.1392
14519,14668,c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,RDPYAYNPPRKQPQ-UHFFFAOYSA-N,-2.872,215.66537,-18.60349,403.08735,5.15204,-868.32987,-0.20483,-0.13532,-868.34514,-0.21935,-0.1329,1102.945750533,-1021.84993,-0.17501,-0.10052
14520,14669,c1ccc(F)c(c12)cc3c(c2F)c(F)nnc3F,RDZLRGXNATZAHG-UHFFFAOYSA-N,-4.126,276.35543,-38.4289,489.98461,5.86519,-1817.68852,-0.21335,-0.15936,-1817.72586,-0.23829,-0.15452,2155.171409057,-868.35706,-0.21607,-0.13586
14521,14670,O=S(=O)(O)c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,REDYAOIMQPLEFT-UHFFFAOYSA-N,-1.08,337.3431,-40.20169,562.3143,6.45879,-3064.48415,-0.22973,-0.19553,-3064.5226,-0.24528,-0.18498,4210.121587768,-1817.73441,-0.22186,-0.15957
14522,14671,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)cnnc3,RGUMBMRRJKLWLO-UHFFFAOYSA-N,-2.78,230.18203,-50.34292,420.00252,5.29086,-1172.15826,-0.171,-0.09604,-1172.21197,-0.17615,-0.1033,1850.766942264,-796.37289,-0.1849,-0.1103
14523,14672,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,RIBUZTZRHVTMKF-UHFFFAOYSA-N,-3.095,247.79409,-39.71567,455.63045,5.58325,-947.66076,-0.20846,-0.1449,-947.69484,-0.22371,-0.14893,1382.047571243,-792.11296,-0.16518,-0.08827
14524,14673,Oc1c(O)c(O)cc(c12)cc3c(c2O)c(O)nnc3,RKNLSSKHRLFTJE-UHFFFAOYSA-N,-2.81,286.01386,-57.40149,519.07634,6.10394,-1324.41863,-0.21455,-0.15355,-1324.47126,-0.23489,-0.15775,2261.635780676,-871.51261,-0.17647,-0.10621
14525,14674,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,RNBUBJVFBOMPAE-UHFFFAOYSA-N,-3.032,236.50403,-42.50392,432.07062,5.3899,-847.39658,-0.14788,-0.08475,-847.44178,-0.16134,-0.09464,1388.947308423,-1066.65521,-0.22237,-0.14178
14526,14675,c1c(F)c(F)c(F)c(c12)cc3c(c2)c(F)nnc3,RRCYUOFGHPUGCD-UHFFFAOYSA-N,-4.15,244.52315,-37.68876,447.57519,5.51715,-947.65819,-0.20437,-0.1436,-947.69006,-0.22526,-0.14881,1410.278395559,-721.20221,-0.19064,-0.11417
14527,14676,Oc1cc(O)c(O)c(c12)cc3c(c2O)c(O)nnc3O,RRTNGBLZBZUTTD-UHFFFAOYSA-N,-2.929,213.37497,-34.78914,398.63579,5.11551,-681.48319,-0.17477,-0.10344,-681.51865,-0.17894,-0.11315,991.203374025,-736.81581,-0.17029,-0.09641
14528,14677,c1cc(F)c(F)c(c12)cc3c(c2)c(F)nnc3,RWFPGKNJMUZKTA-UHFFFAOYSA-N,-3.734,218.36818,-45.63265,403.17778,5.15279,-946.65477,-0.16853,-0.10072,-946.70617,-0.17496,-0.11461,1403.589693803,-1324.441,-0.21791,-0.15597
14529,14678,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2)cnnc3,RWWGGADXKLGYRK-UHFFFAOYSA-N,-1.393,209.91687,-18.60149,395.41605,5.08909,-769.19669,-0.2111,-0.1315,-769.21222,-0.21875,-0.12997,980.168956989,-796.37478,-0.19167,-0.10902
14530,14679,Oc1cccc(c12)cc3c(c2O)c(O)nnc3,RXNHEIVKMUTELI-UHFFFAOYSA-N,-3.124,205.04302,-30.05309,384.95604,5.00324,-721.1939,-0.18748,-0.11107,-721.22423,-0.19482,-0.11999,1009.383141545,-946.67855,-0.17867,-0.10625
14531,14680,c1c(N)c(N)cc(c12)c(N)c3c(c2)c(N)nnc3,RXOAYONUXCHZAH-UHFFFAOYSA-N,-3.74,215.89879,-43.75589,402.11779,5.14409,-871.50072,-0.18432,-0.10656,-871.54781,-0.19024,-0.11684,1244.17232943,-1701.198,-0.21807,-0.16874
14532,14681,Oc1cc(O)cc(c12)c(O)c3c(c2O)cnnc3,RXSQEPPVDOASTL-UHFFFAOYSA-N,-2.92,245.554,-47.91608,446.32532,5.50689,-902.69648,-0.14995,-0.07917,-902.74774,-0.15946,-0.09184,1522.682258772,-1889.57765,-0.22029,-0.17105
14533,14682,c1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)nnc3,RYODNDUNUNOAIJ-UHFFFAOYSA-N,-4.459,219.87995,-34.2422,407.14888,5.18538,-736.77851,-0.16751,-0.10116,-736.81349,-0.16954,-0.1115,1123.057656415,-1136.06008,-0.20877,-0.15004
14534,14683,Oc1cc(O)cc(c12)cc3c(c2)cnnc3,RYQOJEHMQJYOOX-UHFFFAOYSA-N,-3.156,205.84523,-27.99005,387.54636,5.0245,-721.20277,-0.19628,-0.11309,-721.23029,-0.20198,-0.11808,1004.497547166,-871.52841,-0.17891,-0.10622
14535,14684,c1cccc(c12)cc3c(c2N)c(N)nnc3N,RZVSZELJFYGPLD-UHFFFAOYSA-N,-3.577,225.13329,-17.61342,415.68275,5.25541,-1066.63324,-0.22058,-0.14161,-1066.64764,-0.22146,-0.13645,1382.202747304,-1324.44484,-0.22262,-0.16186
14536,14685,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,SAVKCWRQILTWGI-UHFFFAOYSA-N,-3.236,258.61614,-46.23668,491.21416,5.87528,-1136.02749,-0.20489,-0.15343,-1136.06963,-0.23335,-0.15596,1880.656955395,-796.38798,-0.19143,-0.10775
14537,14686,Oc1cc(O)cc(c12)cc3c(c2)c(O)nnc3,SDCQIWJIRVJLOA-UHFFFAOYSA-N,-3.248,236.88416,-41.66235,432.73199,5.39533,-847.39603,-0.15617,-0.08389,-847.44073,-0.16438,-0.09471,1392.600161091,-868.3488,-0.20776,-0.13503
14538,14687,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)nnc3,SDNGQRSKLSHZOT-UHFFFAOYSA-N,-2.795,231.07397,-16.36949,424.81952,5.3304,-1165.79161,-0.23329,-0.14617,-1165.80405,-0.22498,-0.13867,1518.426060007,-871.51567,-0.17787,-0.10462
14539,14688,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,SDWOTUVOFXQEKQ-UHFFFAOYSA-N,-2.167,378.98916,-39.40836,633.01431,7.03901,-3687.89759,-0.25198,-0.20913,-3687.93589,-0.25681,-0.19168,5266.454741727,-3064.50588,-0.24579,-0.19678
14540,14689,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,SEPRSTSREPKLKC-UHFFFAOYSA-N,-2.243,387.18658,-41.55043,634.82689,7.05388,-3687.89898,-0.27916,-0.20643,-3687.93997,-0.2628,-0.19362,5266.808634495,-1165.81369,-0.23053,-0.14662
14541,14690,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)cnnc3,SFLPLPCZWUMJEV-UHFFFAOYSA-N,-2.933,215.92084,-17.27861,404.50834,5.16371,-868.35446,-0.22445,-0.13636,-868.36821,-0.22235,-0.13232,1101.289233971,-1324.42927,-0.20804,-0.16482
14542,14691,Oc1cc(O)c(O)c(c12)cc3c(c2)c(O)nnc3,SHQJBQLKZXQECW-UHFFFAOYSA-N,-3.046,219.77479,-17.92822,407.55172,5.18868,-967.47701,-0.20878,-0.13833,-967.49151,-0.21882,-0.13567,1244.695065283,-1136.05035,-0.2141,-0.14788
14543,14692,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,SIUVTOQHVXZZGE-UHFFFAOYSA-N,-3.124,310.24636,-67.03632,566.7381,6.49509,-1512.80201,-0.22353,-0.16381,-1512.86254,-0.23974,-0.16822,2731.790642822,-868.3613,-0.21709,-0.13489
14544,14693,Oc1cccc(c12)cc3c(c2)c(O)nnc3O,SJWDDIZWBJHZOD-UHFFFAOYSA-N,-3.171,316.44728,-69.03544,554.48794,6.39456,-1512.80953,-0.22077,-0.16222,-1512.87165,-0.23644,-0.16621,2666.474930811,-792.1101,-0.16913,-0.09218
14545,14694,c1cc(F)c(F)c(c12)cc3c(c2F)cnnc3,SJZBWJHNDBPECO-UHFFFAOYSA-N,-3.766,284.13148,-56.88583,540.51165,6.27986,-1324.40841,-0.21823,-0.15648,-1324.46063,-0.23356,-0.16385,2316.259987286,-967.50128,-0.21921,-0.13728
14546,14695,Oc1cc(O)c(O)c(c12)cc3c(c2O)cnnc3,SKDPFZQHVCLOQX-UHFFFAOYSA-N,-2.909,308.28514,-36.33594,551.8958,6.37328,-2441.0962,-0.2234,-0.17823,-2441.13026,-0.24078,-0.16716,3056.632000041,-1512.81938,-0.21076,-0.16069
14547,14696,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,SKLSYKZHIUUMGI-UHFFFAOYSA-N,-0.922,288.84984,-57.76402,509.12891,6.0223,-1324.42323,-0.21285,-0.15532,-1324.47497,-0.23563,-0.16037,2247.235741809,-721.20315,-0.19112,-0.11485
14548,14697,Fc1cc(F)c(F)c(c12)cc3c(c2F)c(F)nnc3F,SKVLAFUELICSEN-UHFFFAOYSA-N,-4.712,399.86386,-43.62596,636.97606,7.07152,-4311.27101,-0.24926,-0.21885,-4311.31387,-0.25803,-0.20261,6671.244503879,-1364.09612,-0.23368,-0.15137
14549,14698,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,SLCRIHJGUJYTNH-UHFFFAOYSA-N,-2.734,305.73562,-33.29495,527.98206,6.17703,-2441.08298,-0.24123,-0.1813,-2441.11461,-0.24126,-0.17433,3158.077627219,-1324.44155,-0.21136,-0.15837
14550,14699,c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,SLGZDAHFWFHVBN-UHFFFAOYSA-N,-2.777,349.16453,-32.36051,563.58059,6.46918,-3064.4939,-0.25097,-0.19945,-3064.52434,-0.25536,-0.18878,4218.14973864,-769.20265,-0.21288,-0.12909
14551,14700,Fc1cccc(c12)c(F)c3c(c2)c(F)nnc3,SLYGHGZTGNNECD-UHFFFAOYSA-N,-3.848,318.13263,-44.4778,548.24739,6.34334,-2441.10157,-0.2393,-0.17173,-2441.14523,-0.24723,-0.16173,3015.930997511,-3687.94351,-0.27899,-0.20408
14552,14701,c1c(N)c(N)c(N)c(c12)cc3c(c2)c(N)nnc3,SOBSHBMYLALLAB-UHFFFAOYSA-N,-3.563,236.35152,-14.97447,431.90088,5.38851,-1264.9367,-0.23541,-0.15075,-1264.94721,-0.22577,-0.14223,1669.741853057,-946.6969,-0.17606,-0.10193
14553,14702,Fc1c(F)ccc(c12)cc3c(c2F)c(F)nnc3,SOOQVCGGZAIYQL-UHFFFAOYSA-N,-4.149,262.24664,-46.41724,480.49793,5.78734,-1136.0355,-0.20891,-0.14811,-1136.07676,-0.23154,-0.15247,1846.468149454,-871.55056,-0.18402,-0.10043
14554,14703,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)cnnc3,SOTOTVXVPBKPBZ-UHFFFAOYSA-N,-2.928,210.37144,-31.23262,393.98964,5.07738,-796.36746,-0.18781,-0.10609,-796.39856,-0.19453,-0.11495,1132.0473172,-868.35537,-0.21701,-0.13325
14555,14704,Oc1c(O)ccc(c12)cc3c(c2)cnnc3,SPMFSRPUMNJUKQ-UHFFFAOYSA-N,-3.122,330.67923,-51.02962,580.96069,6.61181,-2441.1046,-0.23643,-0.1693,-2441.15499,-0.24563,-0.15914,2918.215647452,-1066.65383,-0.22269,-0.14208
14556,14705,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2F)c(F)nnc3F,SQQIDWPMKBHEPK-UHFFFAOYSA-N,-4.747,215.06084,-34.7265,403.15663,5.15261,-681.49398,-0.16171,-0.10507,-681.52735,-0.17922,-0.11084,994.919298228,-1021.84294,-0.1721,-0.10292
14557,14706,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,SRCIVDXVSASEBA-UHFFFAOYSA-N,-3.101,214.25887,-36.41447,400.4223,5.13017,-681.49123,-0.17579,-0.10257,-681.52605,-0.17949,-0.11047,992.58847461,-967.48926,-0.20938,-0.1395
14558,14707,c1cccc(c12)cc3c(c2F)c(F)nnc3,SSILIEWADCNSBI-UHFFFAOYSA-N,-3.693,225.42421,-36.77928,413.3977,5.23666,-792.08687,-0.15624,-0.08972,-792.12491,-0.16361,-0.09957,1268.171720427,-902.72218,-0.15543,-0.08021
14559,14708,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3S(=O)(=O)O,SSZIXZNNCJQFPX-UHFFFAOYSA-N,-0.73,226.34358,-42.21657,414.35843,5.24454,-792.07584,-0.15745,-0.0968,-792.11859,-0.1629,-0.10864,1257.592906424,-1066.65787,-0.22352,-0.14316
14560,14709,Oc1c(O)cc(O)c(c12)cc3c(c2)c(O)nnc3O,STGNCSJYWIRIMX-UHFFFAOYSA-N,-2.87,312.14098,-38.93944,567.36808,6.50026,-2441.10691,-0.22737,-0.17681,-2441.14512,-0.2414,-0.16331,3047.444639423,-868.34333,-0.20639,-0.13469
14561,14710,c1ccc(O)c(c12)cc3c(c2O)c(O)nnc3O,SWYHNHBUNUOEEC-UHFFFAOYSA-N,-2.854,290.85697,-56.84972,513.39145,6.05729,-1324.43138,-0.21156,-0.15652,-1324.48133,-0.23703,-0.1606,2231.722331718,-1817.70996,-0.21449,-0.15857
14562,14711,c1cccc(c12)c(F)c3c(c2F)c(F)nnc3,SXCVTVBRMFMSJS-UHFFFAOYSA-N,-3.699,221.32004,-46.72776,411.13752,5.21811,-946.66865,-0.18326,-0.10144,-946.71923,-0.1897,-0.11154,1376.650221488,-3064.51858,-0.23092,-0.19416
14563,14712,Fc1c(F)cc(F)c(c12)cc3c(c2F)c(F)nnc3,SXIVKKVORIGFPF-UHFFFAOYSA-N,-4.36,230.32948,-15.79512,422.98612,5.31535,-1165.79483,-0.23071,-0.14756,-1165.8065,-0.22239,-0.14064,1527.156273197,-1172.17802,-0.17038,-0.09557
14564,14713,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)nnc3O,SYAMJYGSKZOBRP-UHFFFAOYSA-N,-2.913,209.6353,-18.92495,394.29433,5.07988,-769.18956,-0.20231,-0.13204,-769.20521,-0.21671,-0.13167,981.27365532,-947.67854,-0.20988,-0.14425
14565,14714,Fc1c(F)c(F)c(F)c(c12)cc3c(c2)cnnc3,SYNXQGOBLQCDQN-UHFFFAOYSA-N,-4.091,224.34182,-55.27246,414.16181,5.24293,-1021.83203,-0.17548,-0.10051,-1021.89147,-0.18226,-0.1092,1534.231380073,-1324.44219,-0.21571,-0.15274
14566,14715,c1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)nnc3N,SZLYWBUDVKTDGD-UHFFFAOYSA-N,-4.05,351.79696,-44.36905,618.33146,6.91851,-3064.49109,-0.2519,-0.19356,-3064.53492,-0.25236,-0.18231,4083.816223985,-847.41519,-0.14759,-0.08444
14567,14716,Fc1c(F)cc(F)c(c12)c(F)c3c(c2)c(F)nnc3,TWEHWMWIKVWMNN-UHFFFAOYSA-N,-4.376,220.41877,-17.6762,409.30234,5.20305,-967.49326,-0.21751,-0.13813,-967.50772,-0.22183,-0.13389,1236.000429836,-947.67543,-0.20564,-0.1431
14568,14717,Fc1c(F)c(F)cc(c12)cc3c(c2)cnnc3,TWTIJSZSWDEYIJ-UHFFFAOYSA-N,-3.983,223.05013,-29.67891,416.03395,5.25829,-759.2758,-0.20209,-0.13581,-759.30161,-0.2209,-0.13688,1047.755686638,-681.49549,-0.17432,-0.10315
14569,14718,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,TXDXLWLLBSIGTF-UHFFFAOYSA-N,-1.68,317.74038,-47.26251,572.73225,6.54428,-2441.08323,-0.22274,-0.17754,-2441.13007,-0.24253,-0.17018,3025.507517683,-946.67095,-0.16803,-0.10028
14570,14719,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,TYRHOMUVGRLUPG-UHFFFAOYSA-N,-0.924,239.77124,-45.92526,439.75705,5.45298,-847.40269,-0.15798,-0.0824,-847.45214,-0.173,-0.09343,1366.992503168,-769.20841,-0.21254,-0.13106
14571,14720,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)nnc3O,TZDGMLZWHOPRQX-UHFFFAOYSA-N,-2.763,237.00959,-49.77287,432.18537,5.39085,-847.38899,-0.15242,-0.08344,-847.44098,-0.16049,-0.09564,1380.962821735,-721.20665,-0.18914,-0.11071
14572,14721,c1cc(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3,TZLVIRMRKJJNMB-UHFFFAOYSA-N,-3.111,235.4893,-47.4733,428.56728,5.36115,-847.37619,-0.15651,-0.09356,-847.42504,-0.16349,-0.10669,1385.474403349,-871.51542,-0.18585,-0.10616
14573,14722,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,TZWUDACNYVGZNA-UHFFFAOYSA-N,-3.239,212.43552,-36.96194,397.90932,5.10955,-796.34809,-0.18716,-0.11041,-796.38598,-0.1939,-0.11948,1107.479285628,-902.71702,-0.1496,-0.07887
14574,14723,c1c(N)ccc(c12)c(N)c3c(c2N)c(N)nnc3N,UBFCUPRDPOFAPS-UHFFFAOYSA-N,-4.161,234.13374,-36.16625,427.52186,5.35257,-847.39503,-0.1493,-0.08239,-847.43302,-0.15925,-0.09222,1407.366218286,-736.79406,-0.16713,-0.10078
14575,14724,c1ccc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,UBJOOVLTQVUALB-UHFFFAOYSA-N,-2.886,348.12327,-46.37641,646.62779,7.15073,-3064.49728,-0.23218,-0.19217,-3064.54282,-0.24528,-0.1794,4085.962746908,-721.21649,-0.19574,-0.11266
14576,14725,c1c(N)ccc(c12)cc3c(c2N)cnnc3,UBZVBQSYRSNRTQ-UHFFFAOYSA-N,-2.917,222.3603,-17.18844,414.38219,5.24474,-967.50395,-0.22751,-0.13987,-967.51755,-0.22519,-0.13364,1219.631679791,-1066.64977,-0.22212,-0.14081
14577,14726,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)cnnc3,UCKDXFVELDJUFB-UHFFFAOYSA-N,-2.731,409.08851,-44.7887,692.44056,7.5267,-4311.28546,-0.26654,-0.21845,-4311.33005,-0.26443,-0.2003,6563.253099962,-1136.04586,-0.20593,-0.15289
14578,14727,c1c(F)ccc(c12)cc3c(c2)c(F)nnc3,UCZNRUQPRXPWGR-UHFFFAOYSA-N,-3.764,203.91654,-19.672,385.88809,5.01089,-670.03609,-0.19853,-0.12698,-670.05289,-0.21546,-0.12816,864.927202739,-847.4143,-0.15588,-0.08369
14579,14728,Oc1cccc(c12)cc3c(c2O)cnnc3,UDLVNEFJHPMNFZ-UHFFFAOYSA-N,-3.115,213.03174,-16.07155,397.4705,5.10595,-868.34858,-0.2232,-0.13418,-868.36088,-0.2205,-0.13257,1130.844860781,-1165.80914,-0.23249,-0.14535
14580,14729,c1c(O)c(O)c(O)c(c12)cc3c(c2O)cnnc3,UDXHLZGTHRTKSP-UHFFFAOYSA-N,-2.999,245.50577,-49.53814,445.43015,5.49954,-902.69833,-0.1443,-0.07849,-902.75053,-0.15989,-0.08974,1518.83574415,-3687.93959,-0.2529,-0.20738
14581,14730,Nc1cc(N)c(N)c(c12)cc3c(c2N)c(N)nnc3N,UEBWQKABUIECHL-UHFFFAOYSA-N,-4.053,221.783,-35.37396,412.29362,5.2276,-736.79491,-0.17087,-0.09408,-736.8318,-0.18059,-0.10392,1115.455638897,-3687.93877,-0.2777,-0.20484
14582,14731,Nc1c(N)ccc(c12)cc3c(c2N)cnnc3,UEZPEFKEHCGKTO-UHFFFAOYSA-N,-3.651,383.45345,-45.18878,646.79812,7.15213,-3687.88332,-0.26154,-0.20221,-3687.92812,-0.2565,-0.19004,5334.259428764,-868.36911,-0.2257,-0.13578
14583,14732,c1cccc(c12)c(O)c3c(c2)c(O)nnc3,UGAFIRPTIXBMCU-UHFFFAOYSA-N,-3.103,220.99286,-16.94753,410.86948,5.21591,-967.49697,-0.2182,-0.13905,-967.51015,-0.22272,-0.13503,1230.155464888,-967.49199,-0.21046,-0.1376
14584,14733,Fc1c(F)c(F)cc(c12)cc3c(c2F)c(F)nnc3,UGJFFXZXXLQYOG-UHFFFAOYSA-N,-4.516,246.70388,-38.32883,453.06784,5.56222,-947.65159,-0.2084,-0.1452,-947.68424,-0.21842,-0.15453,1421.779972679,-1512.83019,-0.22438,-0.16283
14585,14734,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,UHCKBKUQXUGTAL-UHFFFAOYSA-N,-2.818,242.0643,-28.48234,443.99884,5.4878,-1194.28737,-0.2188,-0.13933,-1194.31368,-0.21994,-0.14017,1388.80166461,-1512.8371,-0.22219,-0.16145
14586,14735,Nc1ccc(N)c(c12)cc3c(c2N)c(N)nnc3N,UHDXELFNFAIYQB-UHFFFAOYSA-N,-4.183,215.23909,-17.86244,402.57702,5.14786,-868.34295,-0.21453,-0.13627,-868.3576,-0.21913,-0.13335,1107.926147158,-1324.43186,-0.21914,-0.15579
14587,14736,Fc1c(F)c(F)cc(c12)cc3c(c2F)c(F)nnc3F,UIAXRVRYEJYTSF-UHFFFAOYSA-N,-4.806,236.57222,-43.18287,431.99128,5.38925,-847.38811,-0.15116,-0.08686,-847.43355,-0.15715,-0.09896,1387.313578133,-2441.12469,-0.22451,-0.17696
14588,14737,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,UIXJNVIXXBJMHJ-UHFFFAOYSA-N,-0.801,315.00324,-38.53491,549.48854,6.35353,-2441.09772,-0.22802,-0.1818,-2441.13579,-0.24194,-0.16903,3082.513378996,-1324.44673,-0.21444,-0.15466
14589,14738,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,UJVYGZSMWBWBQM-UHFFFAOYSA-N,-0.821,265.30803,-47.60911,474.83513,5.74086,-1136.03768,-0.20726,-0.14832,-1136.08002,-0.23193,-0.15367,1826.940849453,-4311.31698,-0.25061,-0.21703
14590,14739,c1c(F)ccc(c12)cc3c(c2)c(F)nnc3F,UKJZJZXPCNYQPU-UHFFFAOYSA-N,-3.87,207.89055,-25.1324,392.88804,5.06834,-721.21594,-0.19806,-0.11276,-721.239,-0.2084,-0.11808,997.334288241,-2441.11147,-0.24225,-0.1802
14591,14740,Fc1c(F)c(F)cc(c12)cc3c(c2F)cnnc3,ULCJUMGOECEBBQ-UHFFFAOYSA-N,-4.231,219.31207,-16.83913,406.639,5.18119,-967.49196,-0.21828,-0.13914,-967.50522,-0.22029,-0.13586,1246.278683177,-3064.52755,-0.25166,-0.19804
14592,14741,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,ULIFRLRXLFXQCY-UHFFFAOYSA-N,-3.002,210.71873,-38.95647,394.20136,5.07912,-796.34262,-0.18621,-0.11126,-796.38334,-0.1908,-0.12028,1119.400556834,-2441.13068,-0.24029,-0.17056
14593,14742,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,UMIOFGPXQGYLON-UHFFFAOYSA-N,-3.056,211.54686,-37.64518,396.87841,5.10109,-796.35699,-0.19097,-0.11082,-796.39608,-0.19814,-0.11601,1113.115570345,-1264.95434,-0.23455,-0.14983
14594,14743,O=C(O)c1cccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,UNCUGYIMKKQXGA-UHFFFAOYSA-N,-3.181,342.95633,-41.07511,572.21269,6.54002,-3064.48937,-0.23301,-0.19663,-3064.52958,-0.2447,-0.1847,4192.005945159,-1136.05508,-0.21007,-0.1475
14595,14744,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,UNERCKYEZXWSNJ-UHFFFAOYSA-N,-1.177,346.16325,-41.19264,581.45847,6.6159,-3064.49149,-0.24812,-0.19361,-3064.53198,-0.25385,-0.18041,4112.992129366,-796.38175,-0.18739,-0.10564
14596,14745,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,UNQMNXJSRLYJKC-UHFFFAOYSA-N,-3.218,202.70291,-18.84478,382.9919,4.98713,-670.03536,-0.19894,-0.12727,-670.05101,-0.21376,-0.12966,876.372573794,-2441.1322,-0.23772,-0.1683
14597,14746,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,UPVRFBOQCVAFPG-UHFFFAOYSA-N,-0.853,229.57155,-44.8742,421.90001,5.30644,-792.08295,-0.16736,-0.09512,-792.12945,-0.1733,-0.10767,1239.991976278,-681.50689,-0.16155,-0.10481
14598,14747,c1cccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,UQNSIHWMPZQYEF-UHFFFAOYSA-N,-0.992,224.87578,-42.45945,418.38193,5.27756,-736.7942,-0.17167,-0.09389,-736.8374,-0.18797,-0.10388,1095.821565764,-681.50289,-0.17568,-0.10245
14599,14748,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,UQSLTUCDOPSOPR-UHFFFAOYSA-N,-0.744,212.39972,-40.1444,398.08588,5.111,-796.34225,-0.18179,-0.11168,-796.38414,-0.18404,-0.12228,1112.201614513,-792.10325,-0.15595,-0.0894
14600,14749,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,UQUKEGUJUHJYQK-UHFFFAOYSA-N,-1.161,265.60502,-48.76949,486.69498,5.83819,-1136.03885,-0.21288,-0.14914,-1136.08281,-0.22996,-0.15234,1817.018404871,-792.09162,-0.15706,-0.09643
14601,14750,Fc1c(F)c(F)c(F)c(c12)cc3c(c2F)c(F)nnc3F,URQYPVPJMGJSEW-UHFFFAOYSA-N,-4.706,211.45079,-35.86795,393.84373,5.07618,-681.48118,-0.1708,-0.10106,-681.51537,-0.1734,-0.11117,1001.432447234,-2441.13569,-0.22883,-0.17544
14602,14751,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,USIXRBROTDENRY-UHFFFAOYSA-N,-2.861,305.85344,-64.78682,600.52885,6.7724,-1512.79899,-0.21804,-0.16484,-1512.85732,-0.24277,-0.16774,2762.238603459,-1324.45501,-0.213,-0.15593
14603,14752,c1ccc(O)c(c12)cc3c(c2O)c(O)nnc3,USTPHNAYGRWIEQ-UHFFFAOYSA-N,-3.19,442.2766,-44.04057,680.67169,7.43012,-4934.66532,-0.28746,-0.22836,-4934.70762,-0.27728,-0.21448,8080.199914175,-946.68719,-0.18267,-0.10089
14604,14753,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,UTKIJPRQIYAOOH-UHFFFAOYSA-N,-1.143,442.17391,-43.37113,693.35047,7.53417,-4934.661,-0.27416,-0.22326,-4934.70373,-0.27137,-0.21061,8060.795383058,-1165.81334,-0.22983,-0.1466
14605,14754,c1cccc(c12)cc3c(c2)c(N)nnc3N,UTUSYSCAGYVJJU-UHFFFAOYSA-N,-2.56,219.90404,-40.61036,406.99678,5.18413,-736.77868,-0.15967,-0.09944,-736.82162,-0.16815,-0.11051,1120.239166666,-769.20091,-0.20355,-0.13146
14606,14755,c1ccc(N)c(c12)cc3c(c2)c(N)nnc3,UVIMNWYMIMEWLD-UHFFFAOYSA-N,-2.616,325.47074,-76.99859,622.27856,6.9509,-1701.17143,-0.21841,-0.16353,-1701.2429,-0.24174,-0.16742,3310.190018723,-1021.85076,-0.17493,-0.09991
14607,14756,c1ccc(N)c(c12)c(N)c3c(c2N)c(N)nnc3,UWMIYQFZJABPBZ-UHFFFAOYSA-N,-3.609,308.45966,-66.48474,584.80385,6.64335,-1512.8035,-0.21533,-0.16324,-1512.86273,-0.24107,-0.16709,2744.415664333,-3064.52512,-0.25276,-0.19218
14608,14757,Nc1c(N)ccc(c12)c(N)c3c(c2N)cnnc3,UWQNPXLWTHOQRS-UHFFFAOYSA-N,-3.769,267.56673,-46.66795,479.62815,5.7802,-1136.04488,-0.20576,-0.15232,-1136.0859,-0.2322,-0.15496,1800.988744696,-967.50824,-0.21905,-0.13741
14609,14758,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cnnc3,UWRHUOFKWPEYMM-UHFFFAOYSA-N,-1.11,214.84111,-46.63139,399.83812,5.12538,-871.49339,-0.18159,-0.10913,-871.54437,-0.1871,-0.11644,1245.747689715,-759.2878,-0.20337,-0.13534
14610,14759,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,UXAVPDKIPUAZMP-UHFFFAOYSA-N,-3.147,225.56461,-36.93119,413.86194,5.24047,-792.08648,-0.15617,-0.09042,-792.12486,-0.16355,-0.10034,1269.870765699,-2441.11038,-0.22415,-0.17638
14611,14760,Oc1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)nnc3,UXTHGOAJOVUJCR-UHFFFAOYSA-N,-2.831,213.10421,-39.77024,400.53638,5.13111,-796.35976,-0.19094,-0.10939,-796.40032,-0.19683,-0.11758,1105.080592065,-847.42312,-0.15765,-0.08214
14612,14761,Fc1c(F)cc(F)c(c12)cc3c(c2F)c(F)nnc3F,UYWPRKQXHVMXKK-UHFFFAOYSA-N,-4.702,216.03673,-39.71237,403.82061,5.15806,-871.52452,-0.18342,-0.10326,-871.56526,-0.19071,-0.11236,1249.284063184,-847.40553,-0.15207,-0.08318
14613,14762,Fc1cc(F)cc(c12)cc3c(c2)cnnc3,VAUPRJFEUBVNLB-UHFFFAOYSA-N,-3.813,313.5249,-65.23999,553.44966,6.38604,-1512.80686,-0.22225,-0.16731,-1512.86444,-0.24143,-0.16884,2679.642007635,-847.39404,-0.15607,-0.09311
14614,14763,Oc1c(O)cc(O)c(c12)cc3c(c2O)c(O)nnc3O,VAYFPEAJRIPXGU-UHFFFAOYSA-N,-2.926,214.34462,-49.71395,399.24563,5.12052,-871.51309,-0.18097,-0.10856,-871.56586,-0.19405,-0.11451,1254.952941773,-796.36294,-0.18866,-0.10991
14615,14764,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,VBWDPZIQXUYPAX-UHFFFAOYSA-N,-0.92,324.11528,-74.98504,554.77808,6.39694,-1701.17084,-0.22059,-0.16773,-1701.23866,-0.24288,-0.17262,3330.882651497,-847.41251,-0.14911,-0.08216
14616,14765,c1c(F)c(F)cc(c12)cc3c(c2F)c(F)nnc3,VCGLMLASNRFAJC-UHFFFAOYSA-N,-4.276,281.08139,-56.84301,527.58521,6.17377,-1324.41075,-0.20947,-0.15508,-1324.46247,-0.23679,-0.15901,2305.311948591,-3064.53153,-0.23369,-0.1906
14617,14766,O=C(O)c(c1)ccc(c12)cc3c(c2)cnnc3,VCIYIASYBLYQFB-UHFFFAOYSA-N,-3.423,205.98463,-27.94934,388.63863,5.03347,-626.19115,-0.18372,-0.11131,-626.21709,-0.20228,-0.11607,878.304118668,-967.51853,-0.22853,-0.13926
14618,14767,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,VCRVVLJNBIILGD-UHFFFAOYSA-N,-1.157,221.61321,-16.48473,412.89251,5.23251,-967.50782,-0.22811,-0.14143,-967.52039,-0.22323,-0.13607,1229.019888212,-4311.33242,-0.26706,-0.2166
14619,14768,c1c(N)c(N)cc(c12)cc3c(c2N)c(N)nnc3N,VDPBYDXHEPVVKV-UHFFFAOYSA-N,-3.981,220.32197,-16.96394,408.76733,5.19866,-967.48222,-0.20897,-0.13923,-967.49528,-0.2206,-0.13648,1238.933117636,-670.04622,-0.19987,-0.12656
14620,14769,Nc1c(N)cc(N)c(c12)c(N)c3c(c2)c(N)nnc3,VDZBLOBQDOANAS-UHFFFAOYSA-N,-4.198,225.10782,-16.65138,416.14187,5.25918,-1066.65119,-0.22969,-0.14291,-1066.66397,-0.22276,-0.13733,1381.506924524,-868.36296,-0.2226,-0.1336
14621,14770,Nc1c(N)c(N)cc(c12)c(N)c3c(c2N)cnnc3,VFGJMLFAGSGRQR-UHFFFAOYSA-N,-4.115,238.41733,-45.63734,437.43067,5.43389,-847.40068,-0.15276,-0.0778,-847.44793,-0.16743,-0.08997,1379.543038586,-902.7194,-0.14402,-0.07807
14622,14771,Oc1c(O)c(O)cc(c12)cc3c(c2)cnnc3,VFIRUBPNWVCSRY-UHFFFAOYSA-N,-3.044,335.28646,-35.69848,587.89298,6.6687,-3064.48737,-0.23532,-0.19645,-3064.52231,-0.24438,-0.18228,4238.077364268,-736.81019,-0.1707,-0.09383
14623,14772,Nc1cccc(c12)c(N)c3c(c2N)c(N)nnc3N,VFIXUARRWIAVHG-UHFFFAOYSA-N,-4.25,286.40652,-56.97966,536.32801,6.24552,-1324.41891,-0.2148,-0.15658,-1324.47012,-0.23547,-0.16117,2263.42979924,-3687.92349,-0.26147,-0.20077
14624,14773,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cnnc3,VFKYHJJRGNFBRX-UHFFFAOYSA-N,-0.627,203.98495,-30.94579,382.722,4.98491,-721.1815,-0.18841,-0.11665,-721.21375,-0.19181,-0.12189,1011.817873099,-967.51173,-0.21964,-0.13832
14625,14774,c1c(F)c(F)cc(c12)cc3c(c2)c(F)nnc3F,VGJNBNJXCQUNKQ-UHFFFAOYSA-N,-4.098,206.43883,-16.41826,386.11218,5.01273,-769.18362,-0.20282,-0.13073,-769.19621,-0.21469,-0.13369,1009.514183966,-947.66966,-0.20984,-0.14461
14626,14775,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,VIUXFOAIKMKOMM-UHFFFAOYSA-N,-0.84,220.4809,-15.84495,409.66149,5.206,-967.50421,-0.22685,-0.14206,-967.51599,-0.21994,-0.13768,1241.992016024,-1194.30319,-0.22009,-0.13872
14627,14776,c1c(F)ccc(c12)cc3c(c2)cnnc3,VJBHOEWEDOFVNW-UHFFFAOYSA-N,-3.825,216.64493,-42.58549,404.69279,5.16522,-871.51715,-0.18844,-0.10505,-871.56156,-0.19572,-0.11213,1235.267165706,-868.3567,-0.21615,-0.13571
14628,14777,c1cccc(c12)cc3c(c2F)c(F)nnc3F,VJZYMFBNZMKTDF-UHFFFAOYSA-N,-3.664,222.74077,-43.91292,412.51954,5.22945,-736.78241,-0.15134,-0.09776,-736.8249,-0.15433,-0.108,1113.821451978,-847.40558,-0.15079,-0.08648
14629,14778,c1c(N)c(N)cc(c12)c(N)c3c(c2N)c(N)nnc3N,VKIDKHBXIZTWPZ-UHFFFAOYSA-N,-4.015,228.97171,-39.04876,422.88186,5.31449,-792.10093,-0.16507,-0.09012,-792.14168,-0.17539,-0.09942,1256.754723725,-2441.12425,-0.22923,-0.18079
14630,14779,c1cc(N)cc(c12)cc3c(c2N)c(N)nnc3,VLLHKUXQDKGLAZ-UHFFFAOYSA-N,-3.587,202.62935,-28.41335,384.10901,4.99629,-646.03759,-0.19213,-0.11889,-646.06499,-0.20576,-0.12404,866.435574698,-1136.05757,-0.20879,-0.14775
14631,14780,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,VLNJGFZOUVMLDX-UHFFFAOYSA-N,-0.784,231.00525,-15.38755,424.30369,5.32616,-1165.78022,-0.22451,-0.1474,-1165.79123,-0.2233,-0.14116,1521.145745444,-721.23105,-0.19758,-0.11236
14632,14781,c1c(F)c(F)cc(c12)c(F)c3c(c2)c(F)nnc3,VMBWYHOZSFZILX-UHFFFAOYSA-N,-4.279,268.28505,-48.88544,483.87549,5.81506,-1136.0425,-0.21036,-0.14945,-1136.08586,-0.22902,-0.15382,1790.696243471,-967.50699,-0.21968,-0.13842
14633,14782,c1cccc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,VNNLSKUWZSPWGJ-UHFFFAOYSA-N,-2.891,234.5542,-42.36904,427.39253,5.35151,-847.3872,-0.15196,-0.08661,-847.4315,-0.15989,-0.09835,1393.345206886,-796.35781,-0.18716,-0.11069
14634,14783,c1cccc(c12)cc3c(c2)c(S(=O)(=O)O)nnc3,VOILJFGWUNYVSB-UHFFFAOYSA-N,-2.665,210.10751,-37.26252,392.79531,5.06758,-796.34601,-0.18413,-0.10709,-796.38519,-0.1859,-0.11908,1131.461001276,-796.37261,-0.19043,-0.11029
14635,14784,Fc1c(F)ccc(c12)cc3c(c2)c(F)nnc3,VONOMGVUAAADTR-UHFFFAOYSA-N,-3.739,218.61427,-42.59086,409.76908,5.20688,-871.52833,-0.18703,-0.10535,-871.57244,-0.19622,-0.11437,1233.37591222,-3064.52347,-0.23412,-0.19517
14636,14785,Nc1c(N)cc(N)c(c12)cc3c(c2N)c(N)nnc3,VPFGDKSLWVAJJE-UHFFFAOYSA-N,-4.2,228.804,-40.21676,420.85238,5.29784,-792.08931,-0.1621,-0.09199,-792.13165,-0.16767,-0.1025,1247.987185094,-3064.52621,-0.24907,-0.19233
14637,14786,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cnnc3,VPQYOXNRFKDBQJ-UHFFFAOYSA-N,-1.178,218.66432,-16.013,405.13077,5.16881,-967.49623,-0.21883,-0.13875,-967.50845,-0.21988,-0.13615,1252.223868497,-670.04558,-0.20036,-0.12682
14638,14787,O=C(O)c1cccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,VQFZKSISVNKPKL-UHFFFAOYSA-N,-2.846,310.39731,-66.91233,563.73921,6.47048,-1512.80239,-0.22052,-0.15924,-1512.86283,-0.23744,-0.16646,2725.366069966,-792.09985,-0.16689,-0.09464
14639,14788,c1cccc(c12)cc3c(c2)c(O)nnc3O,VQOMAVHJHNAOFI-UHFFFAOYSA-N,-2.896,307.82243,-67.91944,585.99493,6.65313,-1512.79985,-0.21571,-0.16253,-1512.86115,-0.23988,-0.16511,2733.879955819,-736.8109,-0.1736,-0.09361
14640,14789,c1cc(F)c(F)c(c12)cc3c(c2F)c(F)nnc3,VSCMVAWIORZTNE-UHFFFAOYSA-N,-4.169,218.0257,-33.34348,403.23087,5.15322,-736.7872,-0.16241,-0.09823,-736.82177,-0.16966,-0.10546,1137.644745632,-796.35647,-0.18143,-0.11144
14641,14790,c1cc(O)c(O)c(c12)cc3c(c2O)cnnc3,VSUWRWNWHZOICO-UHFFFAOYSA-N,-3.222,203.34114,-28.03209,382.11032,4.97989,-626.1813,-0.18501,-0.10965,-626.20743,-0.18742,-0.11596,885.83879157,-1136.0589,-0.21413,-0.1484
14642,14791,c1c(O)ccc(c12)c(O)c3c(c2)c(O)nnc3,VTNWQRFMTWYQLW-UHFFFAOYSA-N,-3.413,328.96483,-75.83965,603.07606,6.79331,-1701.17759,-0.23141,-0.17564,-1701.24584,-0.24443,-0.17502,3242.698398792,-681.49234,-0.17054,-0.10081
14643,14792,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cnnc3,VTTSOSHTULIFNQ-UHFFFAOYSA-N,-0.922,214.01198,-17.73378,399.66748,5.12398,-868.34524,-0.2147,-0.13441,-868.35988,-0.21889,-0.13228,1116.774285186,-1512.82571,-0.21916,-0.16401
14644,14793,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,VTZWOTMERKYYRL-UHFFFAOYSA-N,-0.904,202.39729,-21.90121,383.79462,4.99371,-646.05099,-0.20064,-0.11684,-646.07033,-0.21119,-0.12153,879.369136712,-4934.71665,-0.28719,-0.22646
14645,14794,Fc1cccc(c12)cc3c(c2)cnnc3,VVCVMBGTMBSEAE-UHFFFAOYSA-N,-3.649,211.08973,-42.96101,395.46947,5.08953,-796.34285,-0.18607,-0.11021,-796.38803,-0.19245,-0.11967,1115.867980764,-4934.71221,-0.27426,-0.22142
14646,14795,c1c(N)c(N)c(N)c(c12)cc3c(c2N)cnnc3,VXLLKWSBAJGAEC-UHFFFAOYSA-N,-3.72,220.98658,-37.48584,409.11176,5.20149,-736.78261,-0.1684,-0.09598,-736.82165,-0.17507,-0.10823,1117.031213902,-736.79259,-0.15939,-0.09913
14647,14796,c1c(N)c(N)cc(c12)cc3c(c2)c(N)nnc3,VYOLEFHFZBXSKQ-UHFFFAOYSA-N,-3.573,208.05275,-31.12476,393.26433,5.07143,-721.20479,-0.1976,-0.11397,-721.23509,-0.20479,-0.11959,982.458785619,-1701.20069,-0.21952,-0.16289
14648,14797,Oc1c(O)cc(O)c(c12)cc3c(c2)cnnc3,VZGPWOWKSJWYKH-UHFFFAOYSA-N,-3.077,208.05087,-31.38198,392.85615,5.06808,-721.2048,-0.19743,-0.11388,-721.23542,-0.2041,-0.11917,982.956177912,-1512.83133,-0.21683,-0.16249
14649,14798,c1cc(C(=O)O)cc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,VZJTZBMTVCTTSC-UHFFFAOYSA-N,-2.917,358.92258,-46.69153,641.95572,7.11239,-3064.49952,-0.2603,-0.18998,-3064.54524,-0.25003,-0.17802,3993.200354001,-1136.06477,-0.20729,-0.15182
14650,14799,c1ccc(N)c(c12)cc3c(c2N)cnnc3,VZRJXYTUQJMGHG-UHFFFAOYSA-N,-3.023,272.77542,-49.02427,494.11531,5.89909,-1136.0461,-0.2144,-0.1538,-1136.08839,-0.22624,-0.15978,1759.1956191,-871.50989,-0.18105,-0.10855
14651,14800,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,WASBBCANTUFJBM-UHFFFAOYSA-N,-2.82,215.58168,-36.89421,401.64361,5.1402,-871.52415,-0.18233,-0.10404,-871.56163,-0.18939,-0.11392,1252.242048072,-792.10244,-0.15594,-0.09013
14652,14801,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,WCCLGQPKFXKECM-UHFFFAOYSA-N,-0.769,372.07593,-36.47304,596.08932,6.73597,-3687.87721,-0.26382,-0.214,-3687.91183,-0.26192,-0.20155,5440.951752594,-796.37472,-0.19051,-0.10895
14653,14802,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,WCHOALOOESSJJI-UHFFFAOYSA-N,-0.763,241.5192,-47.09123,443.88839,5.48689,-847.39476,-0.16364,-0.0948,-847.44568,-0.17295,-0.105,1366.752271001,-871.53971,-0.18292,-0.10274
14654,14803,c1c(N)ccc(c12)c(N)c3c(c2N)cnnc3,WDDHAQZMEPFYEG-UHFFFAOYSA-N,-3.649,223.19018,-37.3169,413.80098,5.23997,-736.77951,-0.17392,-0.10631,-736.81651,-0.17589,-0.11619,1109.286446059,-1512.83668,-0.22363,-0.16634
14655,14804,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,WDRCAECBYIVWNL-UHFFFAOYSA-N,-2.204,212.02126,-45.69423,394.12448,5.07849,-871.50783,-0.18031,-0.10881,-871.55648,-0.18828,-0.11389,1276.520492892,-871.52777,-0.18236,-0.10815
14656,14805,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,WGOIBDUSMWLQKU-UHFFFAOYSA-N,-2.814,216.16149,-38.79378,403.00835,5.1514,-871.49975,-0.18377,-0.1138,-871.54057,-0.18423,-0.12101,1241.884402205,-1701.1992,-0.22135,-0.16686
14657,14806,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,WGRUTEBVHVGYLF-UHFFFAOYSA-N,-2.974,237.78057,-45.96,434.74779,5.41187,-847.39412,-0.16109,-0.0859,-847.44239,-0.1699,-0.09816,1374.210039392,-1324.43335,-0.21077,-0.15438
14658,14807,c1c(O)c(O)cc(c12)c(O)c3c(c2O)cnnc3,WJGRYQTUKQTGJV-UHFFFAOYSA-N,-3.039,380.30006,-44.16165,615.38719,6.89434,-3687.87268,-0.25635,-0.21115,-3687.916,-0.25755,-0.19854,5403.961051693,-626.20223,-0.18533,-0.11103
14659,14808,Nc1cccc(c12)c(N)c3c(c2N)c(N)nnc3,WKVUFSCBFFDWCX-UHFFFAOYSA-N,-3.612,219.08203,-42.72826,406.11766,5.17691,-946.67947,-0.17296,-0.09912,-946.72498,-0.18252,-0.1088,1396.808737138,-967.52324,-0.22919,-0.14069
14660,14809,c1c(O)cc(O)c(c12)cc3c(c2)c(O)nnc3,WNHAJLQECXKZCU-UHFFFAOYSA-N,-3.258,453.24169,-44.22901,711.83349,7.68586,-5558.03929,-0.27487,-0.23571,-5558.08104,-0.27138,-0.22334,9777.957014883,-967.49721,-0.2107,-0.13843
14661,14810,c1c(O)cc(O)c(c12)cc3c(c2O)c(O)nnc3,WPMWCUFIQQJHJC-UHFFFAOYSA-N,-2.999,207.45643,-29.70133,391.31178,5.0554,-721.20454,-0.19689,-0.11238,-721.23294,-0.20084,-0.11998,994.58195105,-1066.66786,-0.2289,-0.14204
14662,14811,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,WQDFGTBVKDHFNW-UHFFFAOYSA-N,-3.016,311.98111,-68.57568,569.30482,6.51616,-1512.80418,-0.21475,-0.15749,-1512.86635,-0.23911,-0.16166,2724.010210109,-847.41823,-0.1526,-0.07777
14663,14812,Oc1cc(O)cc(c12)cc3c(c2O)c(O)nnc3,WRZHQNZTLJVWRA-UHFFFAOYSA-N,-3.004,234.98779,-15.10311,428.63012,5.36167,-1264.93961,-0.23368,-0.14895,-1264.95042,-0.2255,-0.14121,1678.525569996,-3064.52026,-0.23638,-0.19509
14664,14813,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,WSNHABKGLDTKRH-UHFFFAOYSA-N,-2.161,286.87683,-56.28519,516.63172,6.08388,-1324.41702,-0.21506,-0.15206,-1324.4679,-0.23414,-0.15978,2277.210687429,-1324.44293,-0.2159,-0.1557
14665,14814,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(c2C(=O)O)cnnc3,WSXWEPMVIIMBAN-UHFFFAOYSA-N,-3.098,220.72475,-41.14608,409.54744,5.20506,-946.68089,-0.181,-0.09984,-946.72355,-0.18871,-0.11023,1381.52760982,-721.19556,-0.18798,-0.11624
14666,14815,c1cccc(c12)cc3c(c2)c(N)nnc3,WTUSCWORKNXXDF-UHFFFAOYSA-N,-3.067,408.46223,-39.07942,635.60587,7.06027,-4311.27439,-0.27015,-0.22448,-4311.31197,-0.26588,-0.21218,6727.921203048,-769.19711,-0.20488,-0.13011
14667,14816,Fc1cc(F)cc(c12)cc3c(c2)c(F)nnc3F,WTWZPIDANHHGPL-UHFFFAOYSA-N,-4.223,226.16944,-44.66299,418.48398,5.2784,-1021.84732,-0.17805,-0.0948,-1021.89407,-0.18824,-0.10579,1520.046392429,-967.52161,-0.22617,-0.14129
14668,14817,c1c(F)c(F)c(F)c(c12)cc3c(c2F)cnnc3,WTYBNRVTTZAYEJ-UHFFFAOYSA-N,-4.239,208.70278,-17.72774,392.40967,5.06441,-769.19571,-0.21161,-0.13193,-769.20998,-0.21693,-0.13168,991.743265489,-871.53264,-0.18798,-0.10457
14669,14818,Fc1cc(F)cc(c12)cc3c(c2F)c(F)nnc3F,WUQZFOZDECOVGH-UHFFFAOYSA-N,-4.387,227.30636,-44.91734,416.95547,5.26586,-792.07825,-0.15569,-0.0925,-792.12423,-0.16413,-0.1062,1253.245453331,-736.79693,-0.15127,-0.09764
14670,14819,Nc1cc(N)cc(c12)cc3c(c2N)c(N)nnc3N,WYBYVHSNHWYJSE-UHFFFAOYSA-N,-4.028,310.30626,-36.24375,536.00431,6.24286,-2441.09801,-0.24209,-0.17728,-2441.13299,-0.24441,-0.16781,3094.324551007,-792.11822,-0.16476,-0.08981
14671,14820,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)cnnc3,WYRAVQZAFDZAIU-UHFFFAOYSA-N,-1.024,218.66869,-39.40642,409.60079,5.2055,-871.53198,-0.19056,-0.10443,-871.57203,-0.20179,-0.11157,1224.751905135,-646.04646,-0.19327,-0.11853
14672,14821,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,WZGFHNBQBRHBEX-UHFFFAOYSA-N,-3.185,207.16415,-34.20635,390.1371,5.04576,-721.18764,-0.18838,-0.11423,-721.22185,-0.18889,-0.12397,994.260712922,-1165.7989,-0.22629,-0.14641
14673,14822,c1cccc(c12)c(O)c3c(c2O)cnnc3,XCETZJWNEOLABC-UHFFFAOYSA-N,-3.21,292.33512,-57.22354,515.69083,6.07616,-1324.42839,-0.2124,-0.15508,-1324.47895,-0.23523,-0.1612,2224.346407476,-1136.06222,-0.21169,-0.14882
14674,14823,c1cccc(c12)c(F)c3c(c2F)cnnc3,XEAFZQTXOMOLGV-UHFFFAOYSA-N,-3.711,315.11793,-38.15776,547.00832,6.33317,-2441.10026,-0.2451,-0.17897,-2441.1379,-0.243,-0.1666,3029.714752704,-847.4053,-0.15157,-0.08626
14675,14824,Fc1ccc(F)c(c12)cc3c(c2)c(F)nnc3F,XEZADCIQGIMLAP-UHFFFAOYSA-N,-4.152,356.0393,-83.89847,590.00131,6.68601,-1889.54865,-0.22934,-0.17331,-1889.6264,-0.24884,-0.18132,3897.848135811,-796.36087,-0.18365,-0.10668
14676,14825,c1c(O)c(O)cc(c12)c(O)c3c(c2)c(O)nnc3,XFHPIRBWFKVCKG-UHFFFAOYSA-N,-3.046,226.36508,-16.52517,418.77529,5.28079,-1066.65215,-0.23081,-0.14259,-1066.66476,-0.22559,-0.13605,1367.5570868,-871.54375,-0.18662,-0.10495
14677,14826,Nc1ccc(N)c(c12)cc3c(c2)c(N)nnc3,XFJCHKNNLJJCAQ-UHFFFAOYSA-N,-3.573,306.63295,-66.44237,564.72206,6.47855,-1512.79025,-0.21945,-0.15857,-1512.8492,-0.23492,-0.16457,2762.200088773,-792.10719,-0.16168,-0.09159
14678,14827,c1ccc(N)c(c12)cc3c(c2N)c(N)nnc3N,XGFVXACQDUUZLL-UHFFFAOYSA-N,-3.748,271.26817,-28.4551,479.09577,5.77583,-1817.70105,-0.216,-0.16321,-1817.72716,-0.23606,-0.15353,2177.495900203,-967.51125,-0.22023,-0.13804
14679,14828,c1c(O)ccc(c12)cc3c(c2)cnnc3,XGLWTIPJVUBKGQ-UHFFFAOYSA-N,-2.794,246.1855,-50.16017,448.17623,5.52208,-902.69729,-0.15041,-0.07786,-902.74878,-0.16252,-0.09011,1515.813454956,-1512.83046,-0.22165,-0.15842
14680,14829,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(c2)c(F)nnc3,XHTINVUZLRFWFB-UHFFFAOYSA-N,-4.789,211.00815,-28.86857,393.09079,5.07,-681.48103,-0.1779,-0.10468,-681.5099,-0.18045,-0.1132,1006.354024055,-1512.82783,-0.21717,-0.16173
14681,14830,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,XHTPIUVEEXUOLH-UHFFFAOYSA-N,-2.945,212.68775,-34.8264,399.0033,5.11853,-796.36045,-0.1891,-0.11014,-796.39529,-0.19292,-0.11857,1109.579971842,-736.80246,-0.1621,-0.0979
14682,14831,c1cc(N)c(N)c(c12)c(N)c3c(c2N)c(N)nnc3,XIDQBVJGDZUUFO-UHFFFAOYSA-N,-4.163,224.45867,-16.94199,414.04312,5.24196,-1066.63788,-0.22147,-0.14305,-1066.65119,-0.21967,-0.1385,1386.803272767,-626.19138,-0.18467,-0.1094
14683,14832,Oc1ccc(O)c(c12)cc3c(c2O)cnnc3,XLZAEGQHTLUPMP-UHFFFAOYSA-N,-3.406,221.5942,-41.5082,412.37653,5.22828,-946.6696,-0.18099,-0.10849,-946.71364,-0.18356,-0.11617,1373.247697568,-1701.20905,-0.23245,-0.17464
14684,14833,Oc1cc(O)cc(c12)cc3c(c2)c(O)nnc3O,XMMGVZOFBAUXDN-UHFFFAOYSA-N,-2.951,334.5671,-74.78801,555.88539,6.40602,-1701.16862,-0.22665,-0.16919,-1701.23732,-0.24586,-0.17645,3368.486879028,-868.35877,-0.21611,-0.13388
14685,14834,c1cc(N)c(N)c(c12)c(N)c3c(c2)c(N)nnc3,XMQZJQUEBVMHLD-UHFFFAOYSA-N,-3.73,313.81539,-36.20878,548.96966,6.34927,-2441.09512,-0.23927,-0.17868,-2441.12977,-0.24741,-0.16906,3094.394748271,-646.06225,-0.20206,-0.11646
14686,14835,c1c(F)ccc(c12)c(F)c3c(c2F)c(F)nnc3,XMRNJSGHZLEPEF-UHFFFAOYSA-N,-4.175,224.49936,-43.54443,414.80731,5.24823,-1021.85197,-0.17312,-0.09429,-1021.89701,-0.18446,-0.10369,1528.984323911,-796.3571,-0.1875,-0.10981
14687,14836,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,XMYKFAAXWPYQDJ-UHFFFAOYSA-N,-3.011,243.58932,-39.08925,445.94087,5.50373,-947.65562,-0.20399,-0.14145,-947.69119,-0.22611,-0.1433,1426.935451618,-736.79753,-0.16821,-0.09562
14688,14837,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,XNAHICOWWLJFDV-UHFFFAOYSA-N,-2.925,218.67079,-15.87971,404.91534,5.16705,-967.49665,-0.21893,-0.13884,-967.50871,-0.22008,-0.13635,1251.722303401,-721.21873,-0.19908,-0.11354
14689,14838,c1cccc(c12)c(N)c3c(c2N)c(N)nnc3,XNLOMALAJFMHBA-UHFFFAOYSA-N,-3.562,241.51095,-47.50256,443.00176,5.47961,-847.39812,-0.16356,-0.09068,-847.45019,-0.17627,-0.10163,1359.032295552,-721.21844,-0.19773,-0.11342
14690,14839,c1cccc(c12)cc3c(c2N)cnnc3,XPPQIKWOXIQJFA-UHFFFAOYSA-N,-2.958,223.76876,-15.90896,412.42348,5.22866,-1066.64329,-0.22209,-0.14247,-1066.65519,-0.22036,-0.13874,1390.592293898,-3064.53356,-0.26034,-0.18871
14691,14840,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,XPTVYGPQRQQNJY-UHFFFAOYSA-N,-2.193,302.34267,-66.58557,575.46751,6.56673,-1512.79113,-0.21752,-0.15993,-1512.85211,-0.23947,-0.16611,2780.911422432,-1136.06682,-0.21574,-0.15304
14692,14841,c1c(F)ccc(c12)cc3c(c2F)c(F)nnc3,XQNHWKPOFHBXTD-UHFFFAOYSA-N,-3.828,207.39797,-17.39896,388.7503,5.03438,-769.18718,-0.20305,-0.13125,-769.20094,-0.21527,-0.13314,1000.219495269,-871.53859,-0.18185,-0.10353
14693,14842,c1cccc(c12)cc3c(c2)c(O)nnc3,XRPQXSWKUJELHU-UHFFFAOYSA-N,-3.096,216.64299,-17.04054,399.95157,5.12631,-967.48021,-0.21038,-0.13859,-967.49341,-0.21401,-0.13847,1269.041662449,-3687.91642,-0.26402,-0.21253
14694,14843,c1c(O)cc(O)c(c12)cc3c(c2O)cnnc3,XUOWKNPTHNXXRB-UHFFFAOYSA-N,-3.42,243.84434,-49.17553,441.61804,5.46826,-902.6869,-0.1516,-0.08296,-902.73771,-0.16099,-0.09583,1525.592118357,-847.41525,-0.16314,-0.09428
14695,14844,Nc1cc(N)cc(c12)cc3c(c2N)cnnc3,XWDRGCVGLRPGQQ-UHFFFAOYSA-N,-3.618,268.63486,-48.34455,485.22688,5.82615,-1136.04312,-0.21081,-0.15231,-1136.0856,-0.23056,-0.1562,1782.921474317,-736.79456,-0.1734,-0.10579
14696,14845,c1cc(O)cc(c12)cc3c(c2)c(O)nnc3,XWPBXZUINZPHCV-UHFFFAOYSA-N,-3.129,220.96749,-17.0617,410.98786,5.21688,-967.4942,-0.2182,-0.14156,-967.50753,-0.21979,-0.13709,1234.866156561,-871.5236,-0.18219,-0.10822
14697,14846,c1c(O)ccc(c12)cc3c(c2)c(O)nnc3,XXDMXWVEGMJFFK-UHFFFAOYSA-N,-3.132,377.37761,-47.09137,710.68564,7.67644,-3687.88913,-0.24726,-0.20355,-3687.93647,-0.25496,-0.18636,5240.40033226,-871.51537,-0.18313,-0.11316
14698,14847,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,XYOJBBICVBDYJJ-UHFFFAOYSA-N,-1.078,238.95034,-46.89097,438.27854,5.44085,-847.40177,-0.15585,-0.0833,-847.45245,-0.16796,-0.09536,1376.871578667,-847.41316,-0.16064,-0.08542
14699,14848,O=C(O)c(c1)ccc(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,XZBUYQXKYQODFP-UHFFFAOYSA-N,-2.876,219.76682,-28.09253,409.11382,5.2015,-759.2727,-0.19759,-0.13576,-759.29685,-0.22233,-0.13734,1073.420241609,-3687.91193,-0.25707,-0.20961
14700,14849,c1cc(O)c(O)c(c12)cc3c(c2O)c(O)nnc3,YBGXLTMNQSLFNQ-UHFFFAOYSA-N,-2.944,288.2805,-56.17577,521.82055,6.12646,-1324.4277,-0.21371,-0.15745,-1324.47743,-0.23769,-0.16041,2246.681301623,-946.69536,-0.17237,-0.09869
14701,14850,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,YBVDGZXVAYXXPF-UHFFFAOYSA-N,-0.869,209.00036,-16.66301,393.16511,5.07061,-769.19913,-0.22111,-0.13144,-769.21215,-0.21987,-0.13038,995.063292601,-5558.09695,-0.2749,-0.234
14702,14851,Nc1c(N)cc(N)c(c12)cc3c(c2)c(N)nnc3N,YBVSFSSKQIIAKH-UHFFFAOYSA-N,-3.999,203.20118,-13.47136,385.6794,5.00918,-572.02347,-0.14933,-0.11013,-572.03799,-0.15414,-0.11612,795.205758345,-721.21893,-0.19651,-0.112
14703,14852,Nc1c(N)cc(N)c(c12)cc3c(c2)cnnc3,YBYOMHXZMRUDQM-UHFFFAOYSA-N,-3.562,383.51248,-40.42762,625.75253,6.97941,-3689.07187,-0.22076,-0.19416,-3689.11724,-0.20162,-0.17583,5357.380545919,-1512.83137,-0.21624,-0.15686
14704,14853,Oc1cccc(c12)c(O)c3c(c2O)c(O)nnc3,YBZCONOHZXPOKR-UHFFFAOYSA-N,-2.814,442.61209,-52.42505,680.34961,7.42748,-4935.86933,-0.25751,-0.21899,-4935.9295,-0.2384,-0.20043,8162.466872576,-1264.95655,-0.23291,-0.14811
14705,14854,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)cnnc3,YDDMBCAYZBZQAO-UHFFFAOYSA-N,-3.083,320.07234,-43.37475,559.04725,6.43197,-2442.27058,-0.20287,-0.16666,-2442.32186,-0.19204,-0.15013,3147.83428797,-1324.44144,-0.21637,-0.15135
14706,14855,c1c(N)c(N)c(N)c(c12)cc3c(c2N)c(N)nnc3,YDKLKHNSCDGTCM-UHFFFAOYSA-N,-4.165,348.60535,-61.27515,588.30684,6.6721,-3065.66164,-0.18722,-0.16447,-3065.74146,-0.17025,-0.13564,4286.866585591,-946.69791,-0.18043,-0.09922
14707,14856,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,YEMJJGILJSVJTG-UHFFFAOYSA-N,-0.839,376.03286,-63.39091,634.65534,7.05247,-3689.06941,-0.21149,-0.18071,-3689.14792,-0.19422,-0.15124,5470.752017093,-4311.31979,-0.2702,-0.22272
14708,14857,c1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)nnc3,YETHCMGKRPVZOY-UHFFFAOYSA-N,-2.792,252.01633,-36.04749,461.54091,5.63176,-948.81606,-0.16306,-0.12913,-948.85429,-0.16393,-0.13098,1432.039217639,-1021.86667,-0.17744,-0.09414
14709,14858,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3S(=O)(=O)O,YETVLPRNCKHDFG-UHFFFAOYSA-N,-0.676,322.98603,-59.00306,565.93306,6.48848,-2442.268,-0.17273,-0.15155,-2442.3421,-0.15882,-0.12589,3132.427434386,-769.20795,-0.21304,-0.13141
14710,14859,c1ccc(O)c(c12)cc3c(c2)c(O)nnc3,YKIPYWOHOJIWML-UHFFFAOYSA-N,-3.068,353.78935,-39.89265,624.23391,6.96695,-3065.66885,-0.20548,-0.17688,-3065.71263,-0.18906,-0.16337,4121.437993411,-792.09392,-0.15541,-0.09226
14711,14860,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3,YKTAKEVTAGXVOL-UHFFFAOYSA-N,-3.031,227.59178,-13.5139,422.30271,5.30974,-968.6383,-0.16528,-0.12736,-968.65284,-0.16201,-0.1253,1266.373146784,-2441.12559,-0.24265,-0.17627
14712,14861,Fc1c(F)c(F)cc(c12)c(F)c3c(c2F)c(F)nnc3F,YKULUGGYDGLGIF-UHFFFAOYSA-N,-4.692,234.03767,-14.08649,432.43816,5.39292,-1067.79195,-0.16755,-0.13094,-1067.80727,-0.16271,-0.12724,1399.517169649,-871.54742,-0.19019,-0.104
14713,14862,c1ccc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,YLAOLQFTVJQSTK-UHFFFAOYSA-N,-3.16,411.09569,-58.83391,647.75908,7.16001,-4312.48741,-0.21853,-0.18509,-4312.55877,-0.20025,-0.16038,6716.910786577,-721.20043,-0.1881,-0.11405
14714,14863,c1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)nnc3,YLNICONEJLJYCB-UHFFFAOYSA-N,-2.817,312.01079,-66.35955,545.02246,6.31688,-1513.95301,-0.19562,-0.16436,-1514.02359,-0.19078,-0.1593,2857.802867766,-1324.45138,-0.2138,-0.15448
14715,14864,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,YLPHLYFCDQLWSQ-UHFFFAOYSA-N,-0.964,218.97329,-33.13547,409.73567,5.20661,-797.49265,-0.13631,-0.09996,-797.5287,-0.146,-0.10946,1140.554953972,-2441.12708,-0.24573,-0.17799
14716,14865,c1c(O)c(O)c(O)c(c12)cc3c(c2O)c(O)nnc3O,YMEPPUZIOMIBNN-UHFFFAOYSA-N,-2.915,238.67647,-37.33652,439.34505,5.4496,-793.22873,-0.12326,-0.08457,-793.27169,-0.13545,-0.09598,1261.07028934,-1889.58243,-0.22945,-0.17227
14717,14866,c1ccc(F)c(c12)cc3c(c2)c(F)nnc3,YMFOAJXUWUNVMK-UHFFFAOYSA-N,-3.598,216.49723,-25.24819,402.28948,5.1455,-682.62073,-0.12819,-0.09859,-682.64912,-0.13646,-0.1065,1041.758210808,-1066.6682,-0.23144,-0.14187
14718,14867,Nc1cc(N)cc(c12)c(N)c3c(c2N)cnnc3,YMPSQGJFYDCOBR-UHFFFAOYSA-N,-3.716,221.11655,-29.36512,409.69191,5.20625,-682.62539,-0.12365,-0.0871,-682.6588,-0.13714,-0.09526,1022.361134971,-1512.81825,-0.22091,-0.15778
14719,14868,c1ccc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,YMYMJTQWFZMGLH-UHFFFAOYSA-N,-1.218,231.09255,-39.20983,425.12993,5.33294,-1022.96371,-0.12933,-0.09305,-1023.00683,-0.1386,-0.10309,1561.633925125,-1817.72235,-0.21688,-0.16227
14720,14869,c1c(O)c(O)cc(c12)cc3c(c2)c(O)nnc3O,YOFLCJRHABOCRN-UHFFFAOYSA-N,-3.108,219.66615,-15.61177,408.40356,5.19567,-869.47787,-0.15746,-0.11855,-869.49554,-0.15746,-0.11749,1154.26174199,-902.71737,-0.15006,-0.0777
14721,14870,Oc1ccc(O)c(c12)cc3c(c2)cnnc3,YSAXGDJTSBVMJO-UHFFFAOYSA-N,-3.175,318.00623,-40.41245,551.76769,6.37223,-2442.26864,-0.19696,-0.16132,-2442.31703,-0.18103,-0.14596,3093.436144778,-681.49282,-0.17763,-0.10437
14722,14871,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(c2)c(C(=O)O)nnc3C(=O)O,YTCDGPBEXUDRSP-UHFFFAOYSA-N,-2.748,222.45106,-40.03474,413.79088,5.23989,-872.6452,-0.13095,-0.09619,-872.68848,-0.14193,-0.10704,1280.049922989,-796.37598,-0.18865,-0.1097
14723,14872,c1cc(S(=O)(=O)O)cc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)nnc3,YTEDLVHSHKRLHG-UHFFFAOYSA-N,-1.072,217.27386,-37.06649,405.79827,5.17429,-797.48599,-0.13708,-0.10065,-797.52586,-0.14729,-0.11088,1147.361033764,-1066.65437,-0.22283,-0.1422
14724,14873,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,YUEFXDNXGDPEFK-UHFFFAOYSA-N,-2.29,209.55709,-13.61391,395.15972,5.08698,-671.18149,-0.15226,-0.11338,-671.1963,-0.15517,-0.11766,906.932291084,-946.68736,-0.18032,-0.10777
14725,14874,c1c(F)c(F)cc(c12)cc3c(c2F)c(F)nnc3F,YVVNRGMPIAWEFG-UHFFFAOYSA-N,-4.461,227.22191,-43.97499,420.6609,5.29627,-947.80219,-0.1302,-0.09231,-947.85031,-0.1414,-0.10376,1412.41284938,-1701.19731,-0.22725,-0.16819
14726,14875,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,YWULXSTUQYAAFD-UHFFFAOYSA-N,-3.009,226.38917,-13.91293,420.14013,5.29199,-968.64209,-0.16384,-0.12569,-968.65739,-0.16109,-0.12404,1275.703719205,-2441.12271,-0.24055,-0.17779
14727,14876,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(c2)cnnc3,YYKVPDOKNSRDSO-UHFFFAOYSA-N,-1.3,215.89251,-15.13837,405.61229,5.17277,-770.3357,-0.15531,-0.11544,-770.35272,-0.15616,-0.11548,1011.713599586,-1021.86916,-0.17259,-0.09382
14728,14877,Nc1c(N)c(N)cc(c12)cc3c(c2N)c(N)nnc3N,YZECRGHAJPTZQJ-UHFFFAOYSA-N,-4.063,407.05842,-64.59499,660.31029,7.26302,-4312.47679,-0.22453,-0.19431,-4312.55743,-0.20441,-0.16249,6804.983890499,-947.67168,-0.20525,-0.14097
14729,14878,Nc1cccc(c12)cc3c(c2N)cnnc3,YZUULYZUKSXGEU-UHFFFAOYSA-N,-3.056,350.58969,-36.75572,632.76763,7.03698,-3065.6442,-0.19775,-0.16792,-3065.6876,-0.18197,-0.15799,4269.829237609,-967.5114,-0.22033,-0.13815
14730,14879,c1cc(O)c(O)c(c12)cc3c(c2)c(O)nnc3,ZADASHIIIHQAGH-UHFFFAOYSA-N,-3.061,292.41859,-53.1332,523.28167,6.13845,-1325.59252,-0.17472,-0.1531,-1325.64639,-0.18098,-0.15572,2334.510247033,-847.41902,-0.1632,-0.09029
14731,14880,Fc1cc(F)c(F)c(c12)cc3c(c2F)c(F)nnc3,ZARMAESQSOXZQQ-UHFFFAOYSA-N,-4.387,213.69814,-13.27063,399.51665,5.12274,-770.33124,-0.15515,-0.11618,-770.34592,-0.1573,-0.11915,1038.704303756,-1066.66015,-0.2236,-0.14154
14732,14881,Oc1c(O)c(O)c(O)c(c12)cc3c(c2)c(O)nnc3,ZAWWCYCPLLRWCP-UHFFFAOYSA-N,-2.982,219.55176,-14.46834,407.87919,5.19137,-869.48583,-0.15773,-0.11969,-869.50222,-0.15762,-0.12015,1158.687189565,-1512.81803,-0.21841,-0.15908
14733,14882,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3C(=O)O,ZBOMURUPVWLIHM-UHFFFAOYSA-N,-2.261,401.059,-55.07633,634.62049,7.05219,-4312.46968,-0.23081,-0.19547,-4312.53616,-0.21236,-0.16902,6864.643714497,-769.19975,-0.20462,-0.13061
14734,14883,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,ZELFBDMCNVVWNU-UHFFFAOYSA-N,-1.218,280.26155,-37.44105,490.31426,5.8679,-1818.83443,-0.17969,-0.14575,-1818.87694,-0.17569,-0.14268,2241.190592427,-967.49526,-0.21217,-0.13782
14735,14884,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)nnc3O,ZGUZGIVBPYEVRO-UHFFFAOYSA-N,-2.854,354.33014,-44.08166,590.9259,6.69359,-3065.68026,-0.21416,-0.18271,-3065.73251,-0.19798,-0.15925,4136.906488567,-902.70785,-0.15115,-0.0826
14736,14885,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(c2)cnnc3,ZHEJAALXCFCWSR-UHFFFAOYSA-N,-3.01,222.64158,-36.65806,410.08664,5.20949,-947.81556,-0.12629,-0.08662,-947.85629,-0.13777,-0.09816,1452.748059029,-1136.0639,-0.21229,-0.15156
14737,14886,c1cc(F)cc(c12)c(F)c3c(c2F)c(F)nnc3,ZIBIJXNLBOVZFR-UHFFFAOYSA-N,-4.18,231.02651,-15.00734,425.27901,5.33417,-1067.7894,-0.16626,-0.12889,-1067.80616,-0.16296,-0.12649,1427.990244437,-967.50953,-0.21964,-0.14074
14738,14887,Nc1c(N)c(N)cc(c12)cc3c(c2)c(N)nnc3N,ZIISJPSDUPPINY-UHFFFAOYSA-N,-4.049,392.8153,-52.86693,632.50867,7.03486,-3689.06415,-0.22488,-0.1939,-3689.125,-0.20336,-0.17807,5327.199253877,-3687.93051,-0.24842,-0.20169
14739,14888,c1c(F)cc(F)c(c12)c(F)c3c(c2F)c(F)nnc3,ZITUCLQVPSCVED-UHFFFAOYSA-N,-4.311,213.09039,-15.35908,398.34953,5.11316,-770.33012,-0.15351,-0.11431,-770.34759,-0.15624,-0.1156,1037.47527819,-847.42094,-0.15558,-0.08306
14740,14889,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nnc3,ZKFUCKFMIKMBQP-UHFFFAOYSA-N,-2.831,221.78172,-25.27054,414.56428,5.24623,-682.63366,-0.12172,-0.09207,-682.66201,-0.12867,-0.10142,1025.565390556,-759.28415,-0.1988,-0.13545
14741,14890,c1ccc(F)c(c12)cc3c(c2F)cnnc3,ZKKYJEIBUCBKIJ-UHFFFAOYSA-N,-3.723,232.39724,-14.33465,428.49629,5.36057,-1067.78927,-0.16624,-0.12881,-1067.80509,-0.16226,-0.12583,1413.117061311,-1324.45184,-0.21499,-0.15666
14742,14891,Fc1ccc(F)c(c12)c(F)c3c(c2F)cnnc3,ZPFXTMPBCFPVTE-UHFFFAOYSA-N,-4.09,273.96111,-56.66037,492.77159,5.88806,-1137.22045,-0.1583,-0.13475,-1137.28373,-0.15334,-0.12687,1798.029362027,-769.21292,-0.22197,-0.131
14743,14892,c1c(N)c(N)c(N)c(c12)c(N)c3c(c2N)c(N)nnc3,ZPVQHCPBZSSPRM-UHFFFAOYSA-N,-4.187,213.30314,-23.38481,401.65443,5.14028,-627.32477,-0.13238,-0.09468,-627.35025,-0.14374,-0.10357,895.412155376,-572.03108,-0.1493,-0.11011
14744,14893,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(c2)c(C(=O)O)nnc3,ZRMPAKVSDNVYIZ-UHFFFAOYSA-N,-2.93,238.62563,-38.42667,438.78926,5.44504,-793.22749,-0.12314,-0.08379,-793.27197,-0.13616,-0.0945,1263.033569469,-3689.11189,-0.2195,-0.1927
14745,14894,Fc1c(F)cc(F)c(c12)cc3c(c2)c(F)nnc3,ZRSICFQFVFUSDS-UHFFFAOYSA-N,-4.17,222.31242,-14.37908,415.13855,5.25095,-869.49207,-0.15969,-0.1215,-869.50791,-0.15788,-0.12081,1131.908639392,-4935.91958,-0.25575,-0.21697
14746,14895,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)nnc3,ZSIJPRXNOQPGJF-UHFFFAOYSA-N,-0.779,215.12615,-28.19018,400.97227,5.13469,-797.49209,-0.13214,-0.10028,-797.52438,-0.14039,-0.10723,1174.648893326,-2442.29562,-0.20222,-0.16565
14747,14896,c1c(N)cc(N)c(c12)cc3c(c2N)c(N)nnc3N,ZTGXZJZMFXMRKU-UHFFFAOYSA-N,-4.03,348.39291,-34.21235,598.31371,6.75422,-3065.66543,-0.20706,-0.17496,-3065.7036,-0.18904,-0.16072,4163.370247544,-3065.69406,-0.1865,-0.16341
14748,14897,O=C(O)c1cccc(c12)cc3c(c2)cnnc3,ZUZWTFHZJLTQGC-UHFFFAOYSA-N,-3.173,417.23969,-50.5092,695.32721,7.55039,-4312.49576,-0.21707,-0.1853,-4312.55657,-0.19499,-0.1579,6567.078058383,-3689.10733,-0.21025,-0.17948
14749,14898,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(c2C(=O)O)c(C(=O)O)nnc3,ZWSRNMUGYBZBPJ-UHFFFAOYSA-N,-3.174,221.98035,-26.95225,414.41984,5.24505,-682.62561,-0.13178,-0.09147,-682.65607,-0.14272,-0.10204,1007.249525273,-948.83037,-0.16282,-0.12885
14750,14899,c1cccc(c12)cc3c(c2)c(F)nnc3F,ZXRACQKEVJTDLP-UHFFFAOYSA-N,-3.641,221.82368,-14.73234,413.84722,5.24035,-869.47717,-0.15891,-0.11843,-869.49363,-0.15725,-0.11667,1134.850020122,-2442.29173,-0.17256,-0.15133
14751,14900,c1cccc(c12)cc=3c(c2)=CNNC3,ZBSZBEZPUZKPPD-UHFFFAOYSA-N,-2.416,238.52362,-38.25396,438.94152,5.44629,-793.23005,-0.12528,-0.08634,-793.27278,-0.13806,-0.09552,1269.177103394,-3065.70268,-0.20456,-0.17552
14752,14901,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,AALGHKGWPXZWPT-UHFFFAOYSA-N,-0.738,245.51671,-33.94624,456.49327,5.59034,-948.79932,-0.1622,-0.12955,-948.83444,-0.16715,-0.13469,1499.974114528,-968.65132,-0.16521,-0.12702
14753,14902,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,AAVXRDFUTJGRBG-UHFFFAOYSA-N,-0.763,451.02684,-61.18339,698.46303,7.57613,-5559.24935,-0.24087,-0.20718,-5559.32602,-0.22076,-0.1771,9844.896468237,-1067.80665,-0.16739,-0.13052
14754,14903,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,ABGUZVVLTQVZSJ-UHFFFAOYSA-N,-1.24,217.86408,-32.61863,403.5928,5.15619,-872.65725,-0.12972,-0.09135,-872.69357,-0.14019,-0.0996,1314.260445586,-4312.53257,-0.21713,-0.18369
14755,14904,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,ABXRTYXMEXTFIL-UHFFFAOYSA-N,-0.94,252.29567,-40.13558,457.64045,5.59975,-903.82617,-0.09703,-0.0647,-903.87468,-0.10988,-0.07797,1553.511461095,-1513.97958,-0.19495,-0.16357
14756,14905,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,ACBRBMGDUGPGAC-UHFFFAOYSA-N,-0.684,220.42398,-36.27225,409.37652,5.20366,-872.65122,-0.13539,-0.10543,-872.69083,-0.14478,-0.10982,1298.719353668,-797.50607,-0.13651,-0.09983
14757,14906,O=C(O)c(c1)cc(C(=O)O)c(c12)cc=3c(c2)=CNNC3,ACKKEJUTXNOLHH-UHFFFAOYSA-N,-2.849,227.62363,-41.64331,422.12,5.30824,-947.80949,-0.12743,-0.09389,-947.85632,-0.13766,-0.10375,1419.208824885,-793.2446,-0.12334,-0.08427
14758,14907,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,ADADEHYYTFVMFN-UHFFFAOYSA-N,-1.271,224.12683,-41.24538,417.501,5.27033,-872.64441,-0.13293,-0.09731,-872.68987,-0.14488,-0.10864,1271.294582951,-682.63139,-0.12821,-0.09862
14759,14908,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,AEHUXOFENSUQNX-UHFFFAOYSA-N,-0.981,235.31033,-33.70599,431.25599,5.38322,-793.22319,-0.12328,-0.08468,-793.26145,-0.13598,-0.09241,1282.751479853,-682.63711,-0.12481,-0.08656
14760,14909,Fc1c(F)cc(F)c(c12)cc=3c(c2)=CNNC3F,AENUZHKUXIYKQW-UHFFFAOYSA-N,-3.347,347.76386,-39.44512,589.56747,6.68245,-3065.66446,-0.20929,-0.17755,-3065.70792,-0.1936,-0.1633,4142.84666352,-1022.97969,-0.12894,-0.09267
14761,14910,Fc1cc(F)c(F)c(c12)cc=3c(c2)=C(F)NNC3F,AFDVHUFDUKPTRQ-UHFFFAOYSA-N,-3.687,295.70873,-58.66498,520.67739,6.11708,-1325.61929,-0.1736,-0.14304,-1325.68093,-0.16686,-0.13042,2256.311583527,-869.49033,-0.15769,-0.11796
14762,14911,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,AFFQEHDYPIJNHS-UHFFFAOYSA-N,-0.629,230.55843,-35.65387,428.06672,5.35704,-737.93236,-0.12465,-0.08681,-737.97243,-0.13639,-0.0983,1135.16511977,-2442.29422,-0.1965,-0.1606
14763,14912,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,AGNMTUMAEHYVDO-UHFFFAOYSA-N,-1.887,271.64279,-55.22836,499.54072,5.94362,-1137.21186,-0.15482,-0.13014,-1137.27462,-0.15815,-0.1248,1868.693194116,-872.66049,-0.1308,-0.096
14764,14913,Oc1c(O)ccc(c12)cc=3c(c2)=CNNC3O,AGPXQVNPEWYJQY-UHFFFAOYSA-N,-2.52,340.3403,-76.9373,608.43603,6.8373,-1702.37254,-0.18958,-0.15499,-1702.45361,-0.185,-0.14501,3345.378880605,-797.49855,-0.13703,-0.10063
14765,14914,Nc1c(N)c(N)cc(c12)cc=3c(c2)=CNNC3N,AGTKOEKGEYOUFN-UHFFFAOYSA-N,-3.263,342.03717,-35.70315,562.47255,6.46008,-3065.67779,-0.22781,-0.18797,-3065.7175,-0.21675,-0.17489,4328.699348986,-671.18967,-0.15233,-0.11334
14766,14915,c1cccc(c12)c(N)c=3c(c2N)=CNNC3,AHMUTYZBXFRUEZ-UHFFFAOYSA-N,-3.175,221.48359,-29.24726,413.54657,5.23788,-682.62467,-0.13114,-0.09337,-682.65836,-0.14325,-0.10301,1013.255787281,-947.81821,-0.12994,-0.09199
14767,14916,c1c(N)ccc(c12)c(N)c=3c(c2)=CNNC3,AJGOXISLJDBELH-UHFFFAOYSA-N,-3.232,294.9514,-43.40516,536.89699,6.25019,-1818.86262,-0.18732,-0.14728,-1818.91443,-0.17927,-0.13484,2096.299090231,-968.65481,-0.16355,-0.12539
14768,14917,Oc1c(O)c(O)c(O)c(c12)cc=3c(c2O)=CNNC3O,ANUXTILUQCBXGD-UHFFFAOYSA-N,-2.92,341.99629,-87.76776,590.02044,6.68616,-1702.34233,-0.1727,-0.1484,-1702.44122,-0.17019,-0.13498,3416.706560082,-770.34593,-0.1554,-0.11484
14769,14918,c1cc(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3,APQLGCVDROYCMX-UHFFFAOYSA-N,-2.927,346.17302,-77.41448,615.45095,6.89487,-1890.74053,-0.19683,-0.16593,-1890.82172,-0.18372,-0.14688,3889.986329414,-4312.52117,-0.223,-0.19287
14770,14919,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,AQUHNTDWGDAUIO-UHFFFAOYSA-N,-1.168,226.83265,-44.21463,419.74874,5.28878,-947.80474,-0.12668,-0.09075,-947.85214,-0.13955,-0.10426,1422.921822236,-3065.67673,-0.19656,-0.16669
14771,14920,c1cc(O)c(O)c(c12)cc=3c(c2O)=CNNC3O,AQZIWSPLXXNKEY-UHFFFAOYSA-N,-2.602,215.5058,-15.13068,403.89212,5.15865,-770.3284,-0.15521,-0.11553,-770.34565,-0.15603,-0.11565,1016.289552997,-1325.61484,-0.17456,-0.15235
14772,14921,Oc1cc(O)cc(c12)c(O)c=3c(c2)=CNNC3,ARARJMDAYUEOTL-UHFFFAOYSA-N,-2.566,225.80301,-26.48333,416.84562,5.26496,-737.92516,-0.11994,-0.08438,-737.95543,-0.12928,-0.0928,1165.433139445,-770.34217,-0.15522,-0.11588
14773,14922,c1cccc(c12)cc=3c(c2)=CNNC3F,ARYWAEWWJCQEDZ-UHFFFAOYSA-N,-2.63,234.50121,-14.09813,433.52494,5.40184,-1067.78649,-0.16674,-0.12859,-1067.80184,-0.1611,-0.12457,1392.589498353,-869.49778,-0.15759,-0.11948
14774,14923,c1c(O)c(O)c(O)c(c12)cc=3c(c2O)=CNNC3O,ASOOQZFHTAWULI-UHFFFAOYSA-N,-2.699,225.54696,-39.05034,417.35226,5.26911,-947.80995,-0.13099,-0.103,-947.85173,-0.14025,-0.10796,1428.556600837,-4312.51324,-0.22942,-0.19384
14775,14924,Fc1cc(F)cc(c12)c(F)c=3c(c2)=CNNC3F,ASSHFMKHZBUUFF-UHFFFAOYSA-N,-3.256,217.3073,-35.27884,406.18731,5.17748,-797.49013,-0.1342,-0.09455,-797.52763,-0.14404,-0.10215,1142.118933968,-1818.85399,-0.17948,-0.14527
14776,14925,c1c(F)cc(F)c(c12)cc=3c(c2)=CNNC3,AVDVFPONODKKAW-UHFFFAOYSA-N,-2.933,387.86495,-54.75272,613.25105,6.87681,-3689.08896,-0.2078,-0.17867,-3689.15502,-0.19099,-0.1525,5427.995767019,-3065.71371,-0.21315,-0.18126
14777,14926,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,AVPHAXIBYHNCAW-UHFFFAOYSA-N,-0.701,232.33103,-41.95119,424.78634,5.33012,-1098.13125,-0.119,-0.08537,-1098.17915,-0.12949,-0.09551,1736.213205675,-947.83037,-0.12652,-0.08652
14778,14927,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,AWTCIVGPFAIVSZ-UHFFFAOYSA-N,-0.726,218.80422,-15.54094,406.59461,5.18083,-869.48415,-0.15829,-0.11928,-869.50176,-0.15911,-0.11854,1159.623393697,-1067.80431,-0.16601,-0.12851
14779,14928,O=C(O)c1cccc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,AWYQZTCSLHMJDZ-UHFFFAOYSA-N,-2.252,226.85618,-33.38557,419.29703,5.28507,-737.93246,-0.12575,-0.08663,-737.97066,-0.13618,-0.09613,1158.368449356,-3689.10323,-0.22373,-0.19249
14780,14929,c1cccc(c12)c(F)c=3c(c2)=CNNC3F,AXMBGDGFSIAUBG-UHFFFAOYSA-N,-2.735,208.81187,-23.76376,394.20485,5.07915,-647.17911,-0.14229,-0.1036,-647.20537,-0.1497,-0.10914,895.660585067,-770.34115,-0.15392,-0.11357
14781,14930,Fc1cccc(c12)cc=3c(c2F)=CNNC3F,AXQBCSWOWLFCEK-UHFFFAOYSA-N,-2.679,245.82288,-40.89375,449.51989,5.53311,-848.53292,-0.10672,-0.07315,-848.58085,-0.11913,-0.08643,1410.971808546,-682.64605,-0.12177,-0.09221
14782,14931,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,AXRRSCKWKCBMON-UHFFFAOYSA-N,-0.602,210.16038,-15.36407,396.80229,5.10046,-671.18131,-0.15062,-0.11084,-671.19863,-0.15345,-0.11273,894.152198284,-1067.80409,-0.16601,-0.12839
14783,14932,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,BAKKLZRTAQDHBT-UHFFFAOYSA-N,-1.363,290.16436,-56.46726,535.30279,6.23711,-1325.60368,-0.17249,-0.1397,-1325.66299,-0.17354,-0.13486,2387.181193574,-1137.2391,-0.15816,-0.13417
14784,14933,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,BBEYZMDPFANPAA-UHFFFAOYSA-N,-0.832,266.45279,-46.2985,496.64156,5.91982,-1137.1885,-0.166,-0.13772,-1137.23677,-0.16883,-0.14086,1898.795349689,-627.33401,-0.13315,-0.09426
14785,14934,Oc1ccc(O)c(c12)c(O)c=3c(c2O)=CNNC3O,BBOVUXJYQYHKFB-UHFFFAOYSA-N,-2.629,217.58454,-23.47797,404.45954,5.16331,-682.62408,-0.13031,-0.09203,-682.65185,-0.14059,-0.09827,1037.853169403,-793.24378,-0.1234,-0.08354
14786,14935,Fc1ccc(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,BBTOKIVQBPBJRI-UHFFFAOYSA-N,-3.652,235.27496,-33.92669,437.47779,5.43428,-793.22925,-0.11943,-0.08238,-793.26727,-0.13034,-0.09252,1282.21235533,-869.50309,-0.15951,-0.12126
14787,14936,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,BBWJQZJMWJFBTA-UHFFFAOYSA-N,-0.736,335.45057,-78.5025,602.83501,6.79133,-1702.36943,-0.18966,-0.15594,-1702.45192,-0.18324,-0.1422,3371.76546668,-797.50476,-0.13207,-0.10015
14788,14937,c1ccc(F)c(c12)c(F)c=3c(c2)=CNNC3,BCEZARWDDPMOCH-UHFFFAOYSA-N,-2.747,227.99393,-42.32741,423.41046,5.31883,-947.81149,-0.12766,-0.09167,-947.85845,-0.13641,-0.10069,1407.200710042,-3065.69927,-0.20595,-0.17391
14789,14938,c1cccc(c12)cc=3c(c2)=C(N)NNC3N,BGIHCBMHAIXENP-UHFFFAOYSA-N,-2.545,231.82535,-14.77993,427.17826,5.34975,-1067.78727,-0.16546,-0.12781,-1067.80406,-0.16133,-0.12377,1414.827746341,-4312.54158,-0.2147,-0.18393
14790,14939,Fc1c(F)ccc(c12)c(F)c=3c(c2)=C(F)NNC3F,BHCQBAFIGJNLFN-UHFFFAOYSA-N,-3.688,300.71277,-48.03765,526.48477,6.16474,-2442.26386,-0.18596,-0.15693,-2442.32451,-0.17559,-0.13177,3304.577576202,-682.63767,-0.13192,-0.0914
14791,14940,O=C(O)c(c1)c(C(=O)O)cc(c12)cc=3c(c2)=CNNC3C(=O)O,BHJBTEYPZTXFEA-UHFFFAOYSA-N,-2.412,220.01136,-15.60953,409.76136,5.20682,-869.48616,-0.15766,-0.11847,-869.5038,-0.15799,-0.1169,1148.709190337,-869.48851,-0.15889,-0.11787
14792,14941,c1cc(N)cc(c12)cc=3c(c2)=CNNC3,BJNLSNJWILLPER-UHFFFAOYSA-N,-2.929,219.36304,-14.93209,407.85974,5.19121,-869.48927,-0.15751,-0.11868,-869.50618,-0.15828,-0.11766,1153.252924476,-793.24594,-0.12579,-0.08574
14793,14942,c1c(N)c(N)c(N)c(c12)cc=3c(c2)=CNNC3N,BJVAMHXPIDSLIY-UHFFFAOYSA-N,-3.263,427.25867,-58.22346,669.76694,7.34063,-4312.45578,-0.23899,-0.2069,-4312.52445,-0.2185,-0.18483,6640.560699717,-948.81308,-0.16253,-0.12894
14794,14943,Fc1cc(F)cc(c12)cc=3c(c2)=CNNC3F,BJWFQGSHCXQKAK-UHFFFAOYSA-N,-2.999,292.32799,-63.79243,513.78112,6.06048,-1325.59539,-0.16534,-0.13976,-1325.66518,-0.15633,-0.12718,2271.050706392,-5559.3041,-0.23922,-0.20562
14795,14944,c1cccc(c12)c(O)c=3c(c2O)=CNNC3O,BKGNJAYDKDKTNG-UHFFFAOYSA-N,-2.307,229.80485,-14.20534,422.30927,5.30979,-1067.78234,-0.1661,-0.129,-1067.79815,-0.16271,-0.12614,1432.166396675,-872.67169,-0.13018,-0.0909
14796,14945,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,BMRHIWZTFYUPAZ-UHFFFAOYSA-N,-0.928,220.45621,-31.9876,409.61188,5.20559,-872.65546,-0.13605,-0.1057,-872.68953,-0.14244,-0.10893,1294.399462676,-903.84511,-0.09697,-0.06466
14797,14946,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,BMVIPAIZSZUFPF-UHFFFAOYSA-N,-0.664,355.48241,-46.13666,601.16295,6.77761,-3065.66644,-0.21572,-0.18045,-3065.71942,-0.19887,-0.16468,4164.750919011,-872.66573,-0.13533,-0.10514
14798,14947,c1c(N)c(N)cc(c12)cc=3c(c2)=CNNC3,BMZPPOBEFLEHDT-UHFFFAOYSA-N,-3.028,233.85711,-38.47706,436.33056,5.42486,-793.22058,-0.11398,-0.08289,-793.26456,-0.12872,-0.09281,1287.353620599,-947.8241,-0.12736,-0.09385
14799,14948,c1c(F)c(F)c(F)c(c12)cc=3c(c2)=CNNC3,BOEAHBDWMJQLKY-UHFFFAOYSA-N,-2.898,237.73067,-32.47287,437.39199,5.43357,-793.21981,-0.13363,-0.09494,-793.25424,-0.14257,-0.10499,1268.661658565,-872.65923,-0.13317,-0.09703
14800,14949,Nc1c(N)cc(N)c(c12)cc=3c(c2)=CNNC3N,BPAMWZBNNUIFJS-UHFFFAOYSA-N,-3.412,225.90343,-15.33644,418.09708,5.27523,-968.62739,-0.16148,-0.12086,-968.64469,-0.15885,-0.1179,1278.64179273,-793.23747,-0.12377,-0.08412
14801,14950,c1cccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,BPNUAKMCUBRPNP-UHFFFAOYSA-N,-2.596,224.69935,-38.47355,419.55585,5.2872,-872.64856,-0.12908,-0.09567,-872.69124,-0.13882,-0.10671,1269.514755412,-3065.69822,-0.20831,-0.17622
14802,14951,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,BPXQECKMFMOVPR-UHFFFAOYSA-N,-0.66,435.98772,-58.18588,695.84046,7.55461,-4935.8781,-0.23322,-0.2026,-4935.94791,-0.21444,-0.17472,8231.902353098,-1325.64155,-0.1731,-0.14225
14803,14952,c1ccc(O)c(c12)c(O)c=3c(c2O)=CNNC3O,BQAFJILLJBSCLR-UHFFFAOYSA-N,-2.619,225.97879,-29.06965,416.60642,5.26299,-737.92164,-0.12515,-0.08875,-737.95611,-0.13675,-0.09665,1160.00007346,-737.94623,-0.12469,-0.08663
14804,14953,c1c(N)c(N)cc(c12)c(N)c=3c(c2N)=C(N)NNC3N,BSNAFUVFLGLRAJ-UHFFFAOYSA-N,-3.326,224.05926,-15.50247,413.54682,5.23788,-968.63127,-0.16147,-0.12256,-968.64906,-0.16043,-0.1199,1292.707058986,-1137.23057,-0.15575,-0.12875
14805,14954,Oc1ccc(O)c(c12)c(O)c=3c(c2)=CNNC3O,BSPQYYKOMSFYAA-UHFFFAOYSA-N,-2.698,231.8463,-15.3058,426.87132,5.34723,-1067.7835,-0.16537,-0.12807,-1067.80071,-0.16135,-0.12495,1419.901316544,-1702.4012,-0.18862,-0.15379
14806,14955,Oc1c(O)ccc(c12)c(O)c=3c(c2)=C(O)NNC3O,BTLPHQIZTIINFK-UHFFFAOYSA-N,-2.586,215.27976,-13.72516,403.28278,5.15365,-770.33555,-0.15707,-0.11844,-770.35051,-0.158,-0.1208,1023.886263456,-3065.71076,-0.22693,-0.18665
14807,14956,Oc1c(O)cc(O)c(c12)cc=3c(c2)=CNNC3O,BVLOTKWGWOADOZ-UHFFFAOYSA-N,-2.595,224.81874,-28.62899,415.1066,5.25068,-737.93105,-0.1238,-0.08711,-737.96407,-0.13311,-0.09563,1171.779177131,-682.637,-0.13167,-0.09312
14808,14957,Nc1c(N)cc(N)c(c12)c(N)c=3c(c2)=CNNC3,BXXFERCKIIIKTB-UHFFFAOYSA-N,-3.367,227.08059,-14.56835,421.55899,5.30364,-968.64148,-0.16187,-0.12417,-968.65758,-0.15936,-0.12275,1274.173144644,-1818.88033,-0.18728,-0.14671
14809,14958,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,BYAWWCHHRBTQNG-UHFFFAOYSA-N,-0.857,226.62609,-14.04665,419.55053,5.28715,-968.63926,-0.16243,-0.12468,-968.65498,-0.15995,-0.12283,1275.07348037,-1702.3702,-0.17213,-0.14742
14810,14959,c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,BYMXLNHIPXUQOO-UHFFFAOYSA-N,-2.274,235.67296,-38.94502,432.40236,5.39263,-793.23036,-0.12122,-0.08428,-793.27472,-0.13228,-0.09508,1278.207296629,-1890.7759,-0.19571,-0.16455
14811,14960,Nc1cc(N)cc(c12)cc=3c(c2)=CNNC3N,BZGSJWJYOXQREI-UHFFFAOYSA-N,-3.155,287.01924,-41.06751,520.43943,6.11513,-1818.84781,-0.18203,-0.14545,-1818.89612,-0.17358,-0.13506,2142.474921482,-947.81954,-0.12672,-0.09074
14812,14961,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,CAYWZHYFIJJLDQ-UHFFFAOYSA-N,-2.42,419.27612,-46.78991,668.1228,7.32713,-4312.46076,-0.22838,-0.1982,-4312.5144,-0.21012,-0.18034,6571.769452214,-770.33911,-0.15519,-0.11509
14813,14962,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,CBZWMDYFKJQOHF-UHFFFAOYSA-N,-1.861,209.66046,-20.44681,392.85221,5.06805,-627.32591,-0.13618,-0.09814,-627.35022,-0.1443,-0.10298,917.48158981,-737.93858,-0.12005,-0.08438
14814,14963,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,CCLNNBCHWUSKOK-UHFFFAOYSA-N,-0.93,240.95275,-15.72181,446.28414,5.50655,-1266.08062,-0.17191,-0.13537,-1266.09828,-0.16588,-0.12948,1726.835302535,-1067.80138,-0.16647,-0.1282
14815,14964,c1c(N)cc(N)c(c12)cc=3c(c2)=CNNC3,CDBYIVZPLFCMQK-UHFFFAOYSA-N,-3.177,227.08721,-14.59865,420.95398,5.29867,-968.64123,-0.16199,-0.12418,-968.65746,-0.15944,-0.12273,1275.341950705,-947.82375,-0.13076,-0.10272
14816,14965,c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,CDLWLQWYSFARSH-UHFFFAOYSA-N,-1.678,230.944,-44.90814,425.97656,5.33989,-1022.96892,-0.12056,-0.08703,-1023.01838,-0.13244,-0.09965,1568.589579327,-797.50278,-0.13456,-0.09397
14817,14966,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,CFMIUJQNRCDXKE-UHFFFAOYSA-N,-1.9,245.06919,-43.99132,446.53246,5.50859,-848.529,-0.11802,-0.07917,-848.57888,-0.13133,-0.09126,1406.021571192,-3689.12786,-0.20706,-0.17741
14818,14967,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,CHDMLZPBKAFACO-UHFFFAOYSA-N,-1.878,225.31706,-14.90685,416.82928,5.26482,-968.63587,-0.16163,-0.12399,-968.65261,-0.16003,-0.12338,1294.578593592,-1098.14575,-0.11884,-0.08515
14819,14968,Oc1c(O)cc(O)c(c12)cc=3c(c2O)=CNNC3O,CHMMEVVCYPDETQ-UHFFFAOYSA-N,-2.64,241.96295,-14.72794,447.00002,5.51243,-1266.08213,-0.17193,-0.13383,-1266.09851,-0.16491,-0.12775,1715.044797738,-869.49649,-0.15852,-0.11853
14820,14969,c1cc(F)c(F)c(c12)cc=3c(c2)=CNNC3,CIBJFCXGKUALGQ-UHFFFAOYSA-N,-3.04,404.16056,-71.28523,625.05253,6.97366,-4312.45775,-0.21173,-0.1796,-4312.5506,-0.19854,-0.15382,6927.039739509,-737.94678,-0.12589,-0.0865
14821,14970,c1ccc(N)c(c12)c(N)c=3c(c2)=CNNC3N,CIWPRWJXROIDSZ-UHFFFAOYSA-N,-3.182,243.73871,-40.08941,443.93987,5.48731,-848.52521,-0.11612,-0.08057,-848.57093,-0.12832,-0.09185,1417.219768057,-647.18767,-0.14248,-0.10316
14822,14971,c1c(F)c(F)c(F)c(c12)cc=3c(c2)=C(F)NNC3F,CJEFQNVGPGYOIL-UHFFFAOYSA-N,-3.647,231.09648,-14.23091,425.41627,5.33529,-1067.78381,-0.16752,-0.12827,-1067.79947,-0.16383,-0.12506,1421.029749787,-848.54941,-0.10673,-0.07313
14823,14972,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3O,CKKFILBHNABUCT-UHFFFAOYSA-N,-2.651,326.70934,-50.37138,585.74517,6.65108,-2442.26847,-0.19764,-0.16017,-2442.32702,-0.18585,-0.14575,3044.124998851,-671.18935,-0.15089,-0.11036
14824,14973,c1c(O)c(O)cc(c12)c(O)c=3c(c2)=CNNC3,CLFZDVDKEAXMGC-UHFFFAOYSA-N,-2.677,222.93174,-40.53523,414.98181,5.24966,-872.6487,-0.13169,-0.09428,-872.69153,-0.1415,-0.10413,1267.245457816,-1325.62469,-0.172,-0.13887
14825,14974,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,CLTBAKGKPHLXEH-UHFFFAOYSA-N,-0.757,249.29901,-37.42639,455.12912,5.57914,-948.81178,-0.16615,-0.13166,-948.85257,-0.16812,-0.13118,1443.888837838,-1137.20628,-0.16588,-0.13723
14826,14975,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2O)=C(O)NNC3O,CLZIDLZVKKUZME-UHFFFAOYSA-N,-2.987,228.32847,-37.47806,422.7437,5.31336,-947.80341,-0.13604,-0.09911,-947.84539,-0.14438,-0.10776,1406.210684559,-682.63627,-0.13108,-0.09149
14827,14976,Fc1ccc(F)c(c12)c(F)c=3c(c2)=CNNC3,CRXZQYSCCNLNII-UHFFFAOYSA-N,-2.923,284.62189,-54.64237,497.02758,5.92299,-1325.56351,-0.17281,-0.14806,-1325.61874,-0.17429,-0.15087,2387.08110516,-793.24396,-0.11948,-0.0823
14828,14977,c1ccc(N)c(c12)cc=3c(c2N)=CNNC3N,CVKLLGBYPXNOLU-UHFFFAOYSA-N,-3.045,236.29491,-15.02003,438.36732,5.44158,-1166.94048,-0.16855,-0.13138,-1166.95724,-0.16387,-0.12717,1570.032502301,-1702.39724,-0.18888,-0.15486
14829,14978,c1cc(O)cc(c12)cc=3c(c2)=CNNC3,CWFVCSMQTQCCTI-UHFFFAOYSA-N,-2.648,249.85925,-28.32157,457.80531,5.6011,-1195.44255,-0.16493,-0.1256,-1195.47458,-0.16063,-0.1218,1371.727510771,-947.82572,-0.12762,-0.09156
14830,14979,Nc1cc(N)cc(c12)c(N)c=3c(c2)=C(N)NNC3N,CWJGXTSWGJKAFI-UHFFFAOYSA-N,-3.37,392.27469,-45.82763,669.68462,7.33995,-3689.07975,-0.21974,-0.18805,-3689.13171,-0.20067,-0.16908,5201.927889154,-1067.80173,-0.16512,-0.12733
14831,14980,c1cc(F)cc(c12)cc=3c(c2)=CNNC3,CXASWWNQLOOAHH-UHFFFAOYSA-N,-3.107,267.4901,-43.56319,497.65612,5.92815,-1137.19028,-0.17728,-0.1434,-1137.23517,-0.16947,-0.13758,1857.114899349,-2442.28835,-0.18545,-0.15585
14832,14981,c1cccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,CXSBPMBTAHBDBM-UHFFFAOYSA-N,-1.712,213.78097,-27.77316,401.82916,5.14172,-722.33982,-0.14023,-0.10192,-722.37028,-0.14837,-0.11113,1024.508384659,-869.4978,-0.15811,-0.11747
14833,14982,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,CYWVWQKWASUMML-UHFFFAOYSA-N,-2.324,313.36882,-69.74796,548.3301,6.34402,-1513.97794,-0.18372,-0.15004,-1514.0527,-0.17936,-0.13958,2883.227771784,-869.50075,-0.15759,-0.11807
14834,14983,c1ccc(N)c(c12)c(N)c=3c(c2)=CNNC3,CZUDJDXCXYUHGW-UHFFFAOYSA-N,-3.15,237.60361,-13.92435,435.15964,5.41525,-1166.92798,-0.16918,-0.13085,-1166.94361,-0.1628,-0.12521,1556.323318549,-4312.50185,-0.23726,-0.20536
14835,14984,Nc1c(N)ccc(c12)cc=3c(c2N)=CNNC3N,DAUQDOKRWDHJHU-UHFFFAOYSA-N,-3.305,381.57235,-45.60726,657.57391,7.24056,-3689.06085,-0.21796,-0.18866,-3689.11293,-0.19954,-0.17273,5318.624001192,-1325.61862,-0.16503,-0.13914
14836,14985,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,DBBASVQJBRSQJW-UHFFFAOYSA-N,-1.824,263.79191,-46.43223,483.77177,5.8142,-1137.18106,-0.17475,-0.14372,-1137.2299,-0.1703,-0.14195,1913.171601036,-1067.79675,-0.16578,-0.12863
14837,14986,c1c(O)c(O)cc(c12)c(O)c=3c(c2)=C(O)NNC3O,DBHGCAPLNOGTSA-UHFFFAOYSA-N,-2.686,388.33303,-51.64497,663.32615,7.28777,-3689.06416,-0.22568,-0.19225,-3689.12355,-0.20479,-0.17431,5313.120701829,-872.66961,-0.13588,-0.10537
14838,14987,Fc1cc(F)c(F)c(c12)cc=3c(c2F)=CNNC3F,DBQIUFPNBMHCSY-UHFFFAOYSA-N,-3.438,310.56074,-60.49337,582.69216,6.62602,-1513.96365,-0.18875,-0.15855,-1514.02327,-0.18647,-0.15735,2795.45957459,-3065.69922,-0.21485,-0.17918
14839,14988,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,DBUIPBHGGZHKSF-UHFFFAOYSA-N,-1.123,214.2597,-13.08963,400.91715,5.13423,-770.33483,-0.15576,-0.11761,-770.34912,-0.15753,-0.12054,1032.4124612,-793.23449,-0.11425,-0.08263
14840,14989,c1c(F)cc(F)c(c12)c(F)c=3c(c2)=CNNC3,DCAJSNJUCDXCCV-UHFFFAOYSA-N,-3.076,249.2433,-34.21181,451.14906,5.54648,-903.82293,-0.1064,-0.07135,-903.86252,-0.11761,-0.08145,1585.765474451,-793.2344,-0.13323,-0.09461
14841,14990,c1cc(F)cc(c12)c(F)c=3c(c2F)=CNNC3,DCNBBIZGHFSXQE-UHFFFAOYSA-N,-3.006,237.97085,-14.90174,436.93156,5.4298,-1166.93261,-0.16891,-0.13055,-1166.94918,-0.16262,-0.12547,1553.595280094,-968.63996,-0.16131,-0.12049
14842,14991,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,DCPHQRMCXLOOPE-UHFFFAOYSA-N,-0.651,370.97982,-47.98027,661.95385,7.27651,-3065.68494,-0.22086,-0.18419,-3065.73788,-0.20112,-0.16474,3919.516783171,-872.66416,-0.12921,-0.09577
14843,14992,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,DEOJOKSRHFCSNA-UHFFFAOYSA-N,-2.037,212.24308,-20.98873,399.46241,5.1223,-627.33266,-0.13779,-0.09804,-627.35655,-0.14483,-0.10478,908.946868951,-4935.92704,-0.23168,-0.20092
14844,14993,c1cc(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3F,DGLNDMNKJPFZDU-UHFFFAOYSA-N,-3.37,212.32795,-29.79848,398.22465,5.11214,-722.33267,-0.13704,-0.09995,-722.36496,-0.1456,-0.10695,1023.566846029,-737.93527,-0.1257,-0.08822
14845,14994,c1cc(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3O,DHNGFGANGJHCGA-UHFFFAOYSA-N,-2.724,265.35803,-45.29075,499.60128,5.94411,-1137.18232,-0.16893,-0.13768,-1137.22906,-0.17172,-0.14092,1922.472296934,-968.64453,-0.16125,-0.12213
14846,14995,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,DIDWKWVMSWZFDY-UHFFFAOYSA-N,-0.752,241.49423,-32.06149,446.93752,5.51191,-848.5287,-0.11186,-0.07532,-848.56544,-0.12176,-0.08468,1442.929449794,-1067.79868,-0.16516,-0.12777
14847,14996,c1c(N)cc(N)c(c12)c(N)c=3c(c2N)=CNNC3,DJTGQEWIRUIWAT-UHFFFAOYSA-N,-3.386,230.38032,-14.09723,423.43599,5.31904,-1067.79028,-0.16676,-0.12818,-1067.8058,-0.16413,-0.12511,1426.661271006,-770.34665,-0.15701,-0.11827
14848,14997,Nc1c(N)c(N)c(N)c(c12)cc=3c(c2)=CNNC3,DLECPWRUQIYHAV-UHFFFAOYSA-N,-3.205,252.62175,-33.85692,483.37012,5.81091,-948.81717,-0.17428,-0.14508,-948.85175,-0.17661,-0.14964,1465.240864911,-737.94339,-0.12396,-0.08703
14849,14998,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3,DMHAWMACVHFOIO-UHFFFAOYSA-N,-3.155,423.34682,-53.66211,667.58128,7.32269,-4312.46768,-0.24595,-0.21428,-4312.52893,-0.2286,-0.19538,6681.399144837,-968.65507,-0.16175,-0.12382
14850,14999,c1cc(O)c(O)c(c12)cc=3c(c2)=C(O)NNC3O,DNIXCGKZOKXJIJ-UHFFFAOYSA-N,-2.501,223.83404,-29.00673,418.1525,5.27568,-737.91905,-0.12128,-0.08995,-737.95333,-0.13253,-0.09762,1169.352862885,-968.65204,-0.16219,-0.12438
14851,15000,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,DPEBAGBZOBIYQM-UHFFFAOYSA-N,-0.874,227.36997,-12.70831,421.9735,5.30704,-968.62233,-0.16555,-0.12703,-968.6358,-0.16161,-0.12447,1268.786729102,-793.24532,-0.12116,-0.08423
14852,15001,Nc1ccc(N)c(c12)c(N)c=3c(c2)=CNNC3,DPIIDLXQGDBFKI-UHFFFAOYSA-N,-3.334,219.69269,-28.06476,408.96507,5.20028,-682.6233,-0.12774,-0.09155,-682.65564,-0.13782,-0.10042,1023.273774711,-1818.86678,-0.18175,-0.14475
14853,15002,c1cc(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3,DQQGGJANIGCPMA-UHFFFAOYSA-N,-2.992,355.27238,-46.28849,602.10885,6.78537,-3065.67025,-0.21606,-0.18048,-3065.72261,-0.19843,-0.16399,4168.506222317,-4312.50647,-0.22684,-0.19645
14854,15003,c1cc(F)c(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,DQWZSXZORGBLRI-UHFFFAOYSA-N,-3.65,254.11692,-43.30173,461.94582,5.63508,-903.83001,-0.10562,-0.07112,-903.88048,-0.11801,-0.08451,1545.786528573,-627.33527,-0.13694,-0.0975
14855,15004,c1ccc(F)c(c12)cc=3c(c2)=CNNC3F,DRFBAGMEQNCGNA-UHFFFAOYSA-N,-2.783,362.77786,-90.06786,643.16124,7.12228,-1890.75026,-0.19066,-0.15583,-1890.84403,-0.18666,-0.14481,3950.977445532,-1266.09656,-0.17144,-0.13482
14856,15005,c1cccc(c12)c(N)c=3c(c2N)=CNNC3N,DRGYNICMJQXWBA-UHFFFAOYSA-N,-3.04,221.6319,-35.19355,411.3704,5.22002,-872.65085,-0.13011,-0.09007,-872.68796,-0.14172,-0.10014,1283.617378044,-968.65478,-0.16178,-0.12396
14857,15006,c1c(F)ccc(c12)c(F)c=3c(c2)=C(F)NNC3F,DVRXPWIXMXGDNQ-UHFFFAOYSA-N,-3.176,218.59193,-35.67226,408.23153,5.19426,-797.48484,-0.13512,-0.09842,-797.52434,-0.1465,-0.1079,1143.509239593,-1022.98399,-0.12074,-0.08708
14858,15007,c1cc(F)c(F)c(c12)cc=3c(c2F)=CNNC3F,DVVXWVIZNSTQAS-UHFFFAOYSA-N,-3.315,220.17935,-15.03385,409.74668,5.2067,-869.48342,-0.15787,-0.119,-869.50033,-0.1583,-0.11775,1147.456001476,-848.54568,-0.11799,-0.07896
14859,15008,c1cc(N)c(N)c(c12)cc=3c(c2N)=CNNC3N,DWGKULQUWFHICN-UHFFFAOYSA-N,-3.487,225.19209,-41.02127,415.1781,5.25127,-947.80045,-0.12743,-0.08954,-947.84528,-0.13939,-0.10013,1428.720602849,-968.64946,-0.16155,-0.12368
14860,15009,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,DZGDYNWRZUYEDJ-UHFFFAOYSA-N,-1.66,291.99589,-55.47642,557.49614,6.41924,-1325.58017,-0.17854,-0.15518,-1325.63713,-0.18256,-0.15649,2372.423342892,-1266.09739,-0.17154,-0.13341
14861,15010,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,DZTBLRNGSVJHCI-UHFFFAOYSA-N,-0.528,345.03162,-64.8223,573.96343,6.55439,-3065.66336,-0.1898,-0.1641,-3065.74523,-0.17494,-0.13759,4253.726800365,-4312.50149,-0.21042,-0.17834
14862,15011,c1cccc(c12)c(N)c=3c(c2)=CNNC3,FAFKCEKUKAQGPH-UHFFFAOYSA-N,-2.939,241.50587,-34.92514,439.50142,5.45089,-848.52014,-0.10993,-0.07853,-848.55958,-0.12099,-0.08939,1429.511033878,-848.54107,-0.11619,-0.08047
14863,15012,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,FAMWVRBDMVTRJT-UHFFFAOYSA-N,-3.97,221.96062,-36.29331,412.14073,5.22634,-872.65051,-0.1328,-0.0992,-872.69041,-0.14312,-0.10725,1284.195394432,-1067.79838,-0.16731,-0.1277
14864,15013,c1cc(F)cc(c12)c(F)c=3c(c2)=C(F)NNC3F,FBYPGBKYDVUACZ-UHFFFAOYSA-N,-3.129,219.3721,-34.78506,405.88814,5.17503,-872.64668,-0.12949,-0.09491,-872.68422,-0.14135,-0.1081,1307.168618281,-2442.29415,-0.19749,-0.15906
14865,15014,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,FFCPZPKZQKTLOO-UHFFFAOYSA-N,-2.752,218.29366,-22.86561,406.98164,5.184,-682.62669,-0.12455,-0.0892,-682.65309,-0.13195,-0.09689,1038.245567511,-872.66304,-0.13163,-0.09415
14866,15015,c1c(N)c(N)c(N)c(c12)cc=3c(c2N)=CNNC3N,FFTUKVYFIDTOHB-UHFFFAOYSA-N,-3.821,309.36754,-67.20489,578.00447,6.58755,-1513.95039,-0.19701,-0.16615,-1514.0227,-0.18814,-0.15364,2835.628844117,-948.82607,-0.16605,-0.13129
14867,15016,c1ccc(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,FHGDKVXYVLOSIN-UHFFFAOYSA-N,-3.33,247.5349,-34.85664,451.52368,5.54955,-948.79866,-0.1668,-0.13187,-948.83649,-0.16233,-0.13168,1458.191435673,-947.81868,-0.13593,-0.0988
14868,15017,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,FILYQKNSVOGYGV-UHFFFAOYSA-N,-4.026,235.59005,-37.56169,432.06538,5.38986,-793.21947,-0.1161,-0.08564,-793.26283,-0.1287,-0.09823,1275.047000703,-1325.58488,-0.17291,-0.14737
14869,15018,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,FISMJUZINPKYLH-UHFFFAOYSA-N,-0.429,287.41787,-38.19244,520.63098,6.1167,-1818.849,-0.17258,-0.14027,-1818.89197,-0.16631,-0.13609,2167.810328328,-1166.95521,-0.16826,-0.13087
14870,15019,Nc1c(N)cc(N)c(c12)cc=3c(c2N)=CNNC3N,FKEUFYKJDWXLND-UHFFFAOYSA-N,-3.796,226.04549,-37.2077,419.25617,5.28474,-947.81521,-0.1317,-0.10045,-947.85601,-0.13818,-0.10522,1427.284175548,-1195.4553,-0.16484,-0.12537
14871,15020,Fc1c(F)cc(F)c(c12)c(F)c=3c(c2)=CNNC3F,FLNLJXXYJMMMCG-UHFFFAOYSA-N,-3.516,399.95883,-44.89064,651.61444,7.19165,-3689.08359,-0.23508,-0.20176,-3689.13421,-0.21772,-0.18542,5322.399185793,-3689.11832,-0.21866,-0.18673
14872,15021,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,FLRDUEBMHLGXHS-UHFFFAOYSA-N,-1.161,225.41988,-14.64469,416.73419,5.26404,-968.6296,-0.16292,-0.12423,-968.64599,-0.16064,-0.12273,1288.377583962,-1137.20824,-0.17681,-0.14284
14873,15022,c1c(O)c(O)cc(c12)cc=3c(c2O)=CNNC3O,FLRRUBJHTZJOSX-UHFFFAOYSA-N,-2.507,231.58655,-14.30814,426.59099,5.34493,-1067.77811,-0.1662,-0.12663,-1067.79398,-0.16203,-0.12284,1417.42537404,-722.35011,-0.14032,-0.10191
14874,15023,O=C(O)c(c1)ccc(c12)c(C(=O)O)c=3c(c2)=CNNC3,FMRBTTYHQPAQKW-UHFFFAOYSA-N,-2.768,242.6317,-34.95491,438.62182,5.44367,-848.52663,-0.11472,-0.07825,-848.56623,-0.12576,-0.08835,1429.73469241,-1514.00349,-0.18291,-0.14896
14875,15024,Oc1c(O)c(O)c(O)c(c12)cc=3c(c2)=CNNC3O,FOHQGGKYVCMVCR-UHFFFAOYSA-N,-2.542,381.49872,-42.89071,603.43217,6.79623,-3689.06286,-0.23582,-0.20383,-3689.11156,-0.22195,-0.18801,5525.383399671,-1166.94321,-0.16876,-0.13039
14876,15025,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,FOXUSRUWKPNGQK-UHFFFAOYSA-N,-1.568,252.90046,-41.72816,464.05182,5.65237,-903.8298,-0.10758,-0.07215,-903.87669,-0.11908,-0.08295,1557.942431801,-3689.09961,-0.21674,-0.18738
14877,15026,c1c(F)cc(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,FOZSNPSFWZUKCF-UHFFFAOYSA-N,-3.891,224.58143,-14.38999,421.41494,5.30245,-968.63567,-0.16364,-0.12501,-968.65158,-0.1623,-0.12394,1293.924114632,-1137.19978,-0.17463,-0.14307
14878,15027,c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3,FPQWUCOGLGFDKM-UHFFFAOYSA-N,-2.838,240.20931,-40.38732,443.40037,5.48288,-793.23257,-0.10804,-0.07803,-793.27805,-0.12177,-0.09176,1262.322558975,-3689.10232,-0.22445,-0.19099
14879,15028,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,FQQBYRURRGVDGM-UHFFFAOYSA-N,-0.623,214.50822,-32.48166,399.16348,5.11984,-797.49017,-0.13188,-0.09464,-797.52561,-0.14317,-0.10393,1174.046592357,-1513.99039,-0.18809,-0.15762
14880,15029,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3,FRWNHCMNFKGACW-UHFFFAOYSA-N,-2.484,234.67557,-35.87577,429.63102,5.36988,-793.22824,-0.12044,-0.08275,-793.26889,-0.13162,-0.09354,1289.191991092,-770.34549,-0.15566,-0.11748
14881,15030,Oc1cccc(c12)cc=3c(c2)=CNNC3O,FTWNACVTHPWPLA-UHFFFAOYSA-N,-2.793,224.18725,-37.51323,417.06506,5.26676,-872.64953,-0.13452,-0.09566,-872.68998,-0.14464,-0.10624,1266.110486571,-903.83964,-0.10643,-0.07126
14882,15031,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,FUNKSBJBVJDRFZ-UHFFFAOYSA-N,-1.855,323.08769,-48.80824,571.90678,6.53751,-2442.26349,-0.20156,-0.16153,-2442.3198,-0.19087,-0.14862,3094.73555491,-1166.94774,-0.16875,-0.13013
14883,15032,Fc1c(F)c(F)c(F)c(c12)cc=3c(c2F)=CNNC3F,FUZVQPZFPXXWMK-UHFFFAOYSA-N,-3.708,221.85533,-13.97481,413.53036,5.23775,-869.48486,-0.16072,-0.12241,-869.50002,-0.15917,-0.1221,1136.241378044,-3065.71988,-0.21967,-0.18292
14884,15033,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,FXFCEBRDTTWPDT-UHFFFAOYSA-N,-0.723,304.01806,-59.2514,563.20634,6.46611,-1513.94582,-0.1876,-0.16024,-1514.00514,-0.1781,-0.15255,2851.7078301,-627.34263,-0.13785,-0.09794
14885,15034,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,FZAGSQMKUWYYSD-UHFFFAOYSA-N,-2.396,287.53864,-38.82624,504.57612,5.98494,-1818.85528,-0.18937,-0.14776,-1818.90001,-0.18491,-0.14051,2202.735223516,-722.34357,-0.13719,-0.09964
14886,15035,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,GACZNPXZHBIPER-UHFFFAOYSA-N,-0.716,237.52345,-14.88383,435.31589,5.41654,-1166.9373,-0.16993,-0.13291,-1166.95382,-0.16441,-0.12825,1560.525809785,-1137.20037,-0.16873,-0.1373
14887,15036,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,GBPTZNCZXBTVJQ-UHFFFAOYSA-N,-1.957,221.89753,-14.09675,413.89267,5.24072,-869.48448,-0.16044,-0.12232,-869.50003,-0.15884,-0.12196,1138.52565932,-848.54471,-0.11188,-0.07528
14888,15037,c1cccc(c12)cc=3c(c2F)=CNNC3F,GCAAJTAAOGHSKG-UHFFFAOYSA-N,-2.671,235.57446,-15.1435,430.84681,5.37986,-1166.93323,-0.16798,-0.13077,-1166.95033,-0.16322,-0.12654,1576.3947757,-1067.8044,-0.16678,-0.12741
14889,15038,Nc1ccc(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,GCIWPZQZPSFHTA-UHFFFAOYSA-N,-3.541,225.25607,-36.01562,416.73778,5.26407,-947.81379,-0.13526,-0.10151,-947.85181,-0.14193,-0.10558,1424.125397305,-948.8322,-0.17398,-0.14471
14890,15039,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,GCMABVMFTGZXDV-UHFFFAOYSA-N,-3.809,291.82023,-61.87295,523.82584,6.14292,-1325.57368,-0.17995,-0.15006,-1325.64026,-0.18277,-0.14747,2360.917540941,-4312.51247,-0.24436,-0.21246
14891,15040,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,GCXGQNWXXDBIMN-UHFFFAOYSA-N,-0.761,248.15828,-42.66698,455.0133,5.57819,-848.53039,-0.11244,-0.08171,-848.57792,-0.12372,-0.09342,1400.364549076,-737.93191,-0.12148,-0.08963
14892,15041,c1cccc(c12)cc=3c(c2)=CNNC3N,GFTGJPYBXDLGBJ-UHFFFAOYSA-N,-2.652,228.62606,-41.47327,420.6858,5.29647,-1022.96532,-0.13009,-0.09832,-1023.00866,-0.13742,-0.10357,1574.928100584,-968.63535,-0.16522,-0.12668
14893,15042,c1cc(O)cc(c12)c(O)c=3c(c2)=CNNC3,GFVMIXWHCORCPI-UHFFFAOYSA-N,-2.897,309.9183,-68.79783,571.91798,6.5376,-1513.97487,-0.16842,-0.14429,-1514.05059,-0.1601,-0.12993,2768.882318058,-682.63604,-0.12799,-0.09132
14894,15043,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,GGEOHJANWDMHCY-UHFFFAOYSA-N,-2.34,207.91887,-14.294,391.1925,5.05443,-671.18016,-0.14954,-0.11026,-671.19627,-0.15418,-0.11384,915.607814972,-3065.70398,-0.21512,-0.1793
14895,15044,c1ccc(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,GGMGFXMCVYESLH-UHFFFAOYSA-N,-3.587,325.45006,-79.02765,610.98299,6.8582,-1702.35082,-0.18614,-0.15602,-1702.43962,-0.18173,-0.14413,3350.967357482,-903.84811,-0.10561,-0.07113
14896,15045,c1c(F)cc(F)c(c12)c(F)c=3c(c2F)=CNNC3F,GIDOJIFRJZCJEV-UHFFFAOYSA-N,-3.391,222.52691,-41.21484,414.34214,5.24441,-872.6508,-0.12843,-0.09286,-872.6955,-0.14014,-0.10383,1279.039173477,-1890.78328,-0.18962,-0.15457
14897,15046,c1cccc(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,GJJSKSTVEWHDOA-UHFFFAOYSA-N,-2.374,398.98838,-52.42973,635.67725,7.06086,-3689.08184,-0.23011,-0.19716,-3689.1425,-0.21148,-0.17631,5348.677510416,-872.66504,-0.13043,-0.08967
14898,15047,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,GJXALURECZNJTI-UHFFFAOYSA-N,-0.752,310.41527,-37.52082,522.3747,6.13101,-2442.25097,-0.193,-0.1672,-2442.29748,-0.17894,-0.15284,3242.173152664,-797.49767,-0.13527,-0.09817
14899,15048,c1ccc(N)c(c12)c(N)c=3c(c2N)=CNNC3,GJXOOXNYMWBWFU-UHFFFAOYSA-N,-3.291,233.27008,-42.13391,426.28313,5.34241,-1098.12413,-0.12339,-0.09494,-1098.16738,-0.13331,-0.10216,1729.721232107,-869.49567,-0.15819,-0.11822
14900,15049,Fc1c(F)c(F)c(F)c(c12)cc=3c(c2)=CNNC3,GKEBIDVHPIAOBB-UHFFFAOYSA-N,-3.116,318.21906,-68.00127,549.33554,6.35227,-1514.00784,-0.17699,-0.1465,-1514.07884,-0.17118,-0.13525,2725.239880115,-947.81497,-0.12731,-0.08933
14901,15050,c1cc(N)cc(c12)c(N)c=3c(c2)=CNNC3,GMUJAHPXHKGHHE-UHFFFAOYSA-N,-3.258,426.79318,-65.13712,659.75099,7.25843,-4935.86378,-0.22391,-0.19157,-4935.94529,-0.20838,-0.16656,8324.085082444,-1325.60215,-0.17836,-0.15457
14902,15051,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,GNHQNWUKJRNZHW-UHFFFAOYSA-N,-0.855,216.50621,-14.13849,406.547,5.18044,-770.33611,-0.15654,-0.11749,-770.35144,-0.15686,-0.11886,1009.66982197,-3065.69635,-0.18905,-0.16321
14903,15052,Nc1c(N)c(N)cc(c12)c(N)c=3c(c2)=C(N)NNC3N,GNPVETUASUOISK-UHFFFAOYSA-N,-3.36,229.4243,-31.4125,424.45382,5.32739,-737.92132,-0.13166,-0.09419,-737.95642,-0.14253,-0.10296,1140.827019973,-848.53617,-0.10988,-0.07853
14904,15053,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,GNQQQIZCQRRFSZ-UHFFFAOYSA-N,-1.845,312.9373,-67.0257,585.73711,6.65101,-1513.99893,-0.17645,-0.14608,-1514.06797,-0.1738,-0.13796,2770.861495514,-872.66541,-0.13281,-0.09879
14905,15054,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3,GPCIRPORKIXXIS-UHFFFAOYSA-N,-2.691,396.76556,-46.47077,688.65327,7.49562,-3689.1003,-0.237,-0.19525,-3689.1523,-0.21601,-0.17449,5187.131311483,-872.6603,-0.12937,-0.09485
14906,15055,Oc1cc(O)c(O)c(c12)cc=3c(c2)=CNNC3,GPFBQOMPKTZSPJ-UHFFFAOYSA-N,-2.646,328.4096,-75.42752,607.75511,6.83171,-1702.35386,-0.18442,-0.15411,-1702.43433,-0.17455,-0.13709,3369.907215233,-682.63866,-0.12459,-0.0892
14907,15056,Fc1c(F)ccc(c12)c(F)c=3c(c2)=CNNC3,GRHHAFZILAEKJZ-UHFFFAOYSA-N,-2.968,317.85102,-68.05334,596.57599,6.73996,-1514.00982,-0.17544,-0.1448,-1514.07992,-0.17381,-0.13742,2752.942208076,-1513.97751,-0.19637,-0.1652
14908,15057,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3,GRWKOMMIVZCZGC-UHFFFAOYSA-N,-2.576,211.20587,-25.74818,395.37948,5.08879,-722.34029,-0.13664,-0.09603,-722.36856,-0.14681,-0.10439,1040.941311176,-948.81415,-0.16661,-0.13146
14909,15058,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,GTUVSIFBVMWIKB-UHFFFAOYSA-N,-2.214,243.26263,-14.1557,449.44252,5.53247,-1266.07838,-0.17326,-0.13522,-1266.09392,-0.16563,-0.12877,1705.993498546,-793.23504,-0.11614,-0.08574
14910,15059,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,GTWRMRRYMWYEFH-UHFFFAOYSA-N,-0.966,220.81896,-36.45205,410.89376,5.21611,-872.6555,-0.13765,-0.10517,-872.6952,-0.14527,-0.10834,1287.951855245,-1818.86914,-0.17227,-0.13971
14911,15060,c1cc(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3N,GUAQWCKJYZUQJY-UHFFFAOYSA-N,-3.801,329.54324,-72.02096,605.97789,6.81712,-1702.374,-0.19768,-0.167,-1702.44805,-0.18492,-0.14682,3304.883956356,-947.82927,-0.13167,-0.10036
14912,15061,Oc1c(O)ccc(c12)c(O)c=3c(c2)=CNNC3O,GVBFWCKWVQKTNF-UHFFFAOYSA-N,-2.479,410.72003,-68.94261,649.59743,7.1751,-4312.46733,-0.22075,-0.18884,-4312.5537,-0.20115,-0.15753,6753.929653869,-3689.12106,-0.23368,-0.20036
14913,15062,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,GVIVVTUAPGCQDM-UHFFFAOYSA-N,-0.749,243.45919,-37.05605,443.81635,5.4863,-848.52298,-0.1151,-0.08033,-848.56397,-0.12682,-0.0899,1418.259338808,-968.64327,-0.16276,-0.12391
14914,15063,Oc1ccc(O)c(c12)c(O)c=3c(c2O)=CNNC3,GVSUMHJLEQJCRP-UHFFFAOYSA-N,-2.586,232.77409,-14.20162,429.45513,5.36844,-1067.79582,-0.16676,-0.12893,-1067.81146,-0.16248,-0.12596,1409.799930842,-1067.79267,-0.16639,-0.12584
14915,15064,c1cccc(c12)c(N)c=3c(c2)=CNNC3N,GVUONRSMJNURPC-UHFFFAOYSA-N,-3.072,221.52987,-40.02035,410.99836,5.21697,-872.64547,-0.12931,-0.09138,-872.68936,-0.14284,-0.10169,1287.954846047,-848.54215,-0.11484,-0.07807
14916,15065,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,GWEMCOVDVXEKIP-UHFFFAOYSA-N,-1.973,213.96045,-27.47955,401.81228,5.14158,-722.33571,-0.14237,-0.10246,-722.36468,-0.14972,-0.11048,1007.63202948,-3689.10089,-0.2345,-0.20238
14917,15066,c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3,GWLQBYYCEQTUKE-UHFFFAOYSA-N,-2.863,230.51258,-15.17407,423.77452,5.32182,-1067.78002,-0.1653,-0.12576,-1067.79699,-0.162,-0.12116,1422.49716558,-903.84646,-0.10756,-0.07196
14918,15067,c1c(N)c(N)cc(c12)c(N)c=3c(c2N)=CNNC3,GWQZFROVPVLSMN-UHFFFAOYSA-N,-3.228,225.34403,-13.65627,416.6046,5.26298,-968.63044,-0.16478,-0.12752,-968.64528,-0.16219,-0.12551,1283.129748208,-968.64932,-0.16367,-0.12443
14919,15068,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,GXYBTVBKYLGSID-UHFFFAOYSA-N,-1.387,277.42501,-26.20314,499.45974,5.94295,-1818.8542,-0.17615,-0.14485,-1818.88346,-0.16569,-0.138,2217.564383257,-793.24806,-0.10841,-0.07811
14920,15069,c1cc(O)c(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,GZVKVVPSTQZQGU-UHFFFAOYSA-N,-2.58,234.11733,-32.31107,429.09912,5.36552,-793.22336,-0.11666,-0.08243,-793.26024,-0.12776,-0.09272,1291.963345406,-797.50313,-0.13202,-0.09441
14921,15070,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,HAJVRBKIIKACBP-UHFFFAOYSA-N,-0.818,443.10617,-58.09307,680.07545,7.42523,-4935.8703,-0.22032,-0.18874,-4935.93987,-0.20308,-0.16421,8150.583857496,-793.2426,-0.1205,-0.08275
14922,15071,c1cc(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3F,HAWOIZTYKPIHSM-UHFFFAOYSA-N,-3.391,355.94489,-86.44818,661.33364,7.27142,-1890.75028,-0.1966,-0.16182,-1890.84002,-0.18707,-0.14626,3907.418489828,-872.66477,-0.13456,-0.09539
14923,15072,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3F,HCLKJUMVCKPFLY-UHFFFAOYSA-N,-3.543,333.54296,-51.88424,583.45197,6.63226,-2442.26788,-0.20309,-0.16179,-2442.32767,-0.19182,-0.14852,2999.977569901,-2442.28845,-0.20129,-0.1607
14924,15073,Nc1c(N)ccc(c12)c(N)c=3c(c2N)=CNNC3N,HCLQBXHRDRLAQV-UHFFFAOYSA-N,-3.781,222.48217,-37.12381,413.95761,5.24125,-872.65294,-0.13328,-0.09726,-872.69346,-0.1421,-0.10482,1273.82783691,-869.49668,-0.16066,-0.1222
14925,15074,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,HDCDESREUZSLAS-UHFFFAOYSA-N,-0.754,376.09995,-56.2952,600.26502,6.77024,-3689.07976,-0.21401,-0.18092,-3689.14904,-0.19804,-0.15574,5519.23513963,-1513.97251,-0.18704,-0.15932
14926,15075,Nc1c(N)cc(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,HDEMBCOKOWUMSR-UHFFFAOYSA-N,-3.351,221.08667,-13.80019,412.07891,5.22584,-869.48903,-0.16161,-0.12356,-869.50401,-0.16055,-0.12386,1144.648532045,-1818.87402,-0.18931,-0.14727
14927,15076,Fc1ccc(F)c(c12)c(F)c=3c(c2)=CNNC3F,HFDKEJRDSPJBBX-UHFFFAOYSA-N,-3.355,243.68938,-35.84496,444.66874,5.49329,-848.52985,-0.10846,-0.07338,-848.5723,-0.11978,-0.08532,1427.238408294,-1166.95253,-0.1696,-0.13252
14928,15077,c1c(N)cc(N)c(c12)cc=3c(c2)=C(N)NNC3N,HGWAMQLTPYARHM-UHFFFAOYSA-N,-3.242,387.66538,-48.15689,624.313,6.9676,-3689.06164,-0.23516,-0.19655,-3689.11633,-0.21643,-0.17986,5392.546950607,-869.49638,-0.1603,-0.12215
14929,15078,c1ccc(O)c(c12)c(O)c=3c(c2O)=CNNC3,HHIBEBJETVSPSN-UHFFFAOYSA-N,-2.39,380.76451,-58.69691,615.98372,6.89924,-3689.05192,-0.19499,-0.18795,-3689.12698,-0.18297,-0.16557,5454.989375545,-1166.94832,-0.16764,-0.13039
14930,15079,Nc1ccc(N)c(c12)cc=3c(c2N)=CNNC3N,HHYLDIMPSOPJNS-UHFFFAOYSA-N,-3.432,226.42483,-12.78831,419.33396,5.28538,-968.63061,-0.16489,-0.1262,-968.6442,-0.16154,-0.12412,1272.381029545,-947.82886,-0.13515,-0.10113
14931,15080,c1c(O)c(O)c(O)c(c12)cc=3c(c2)=CNNC3O,HJEXGRVEPVDJJQ-UHFFFAOYSA-N,-2.595,218.13673,-12.76043,411.39027,5.22018,-869.48393,-0.15862,-0.12032,-869.49802,-0.15976,-0.12183,1171.607965672,-1325.59611,-0.18006,-0.14844
14932,15081,c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,HKMAYALICKPXIC-UHFFFAOYSA-N,-1.194,272.25138,-43.39249,497.2082,5.92447,-1137.20329,-0.16956,-0.13895,-1137.24717,-0.17029,-0.14226,1844.866390647,-848.54765,-0.11238,-0.08157
14933,15082,Fc1c(F)ccc(c12)cc=3c(c2)=CNNC3F,HLEWYVBKRGLAFK-UHFFFAOYSA-N,-3.048,221.27682,-14.91828,412.61722,5.23025,-869.48186,-0.15951,-0.12029,-869.4987,-0.1586,-0.11842,1139.718084781,-1022.9819,-0.12972,-0.0979
14934,15083,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,HLMNLKNQHBFZSK-UHFFFAOYSA-N,-1.807,365.37786,-51.70403,669.18926,7.33589,-3065.68537,-0.21722,-0.17682,-3065.74424,-0.19902,-0.15762,4007.025444757,-1513.99993,-0.16836,-0.14293
14935,15084,c1cccc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,HMNDHCPZMBPMDF-UHFFFAOYSA-N,-1.224,376.52471,-57.08212,633.18432,7.0404,-3689.08602,-0.21075,-0.17765,-3689.15618,-0.19168,-0.14581,5398.61082145,-671.18851,-0.1499,-0.10977
14936,15085,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,HNDOTJDJUGXRPK-UHFFFAOYSA-N,-3.773,237.65892,-34.70579,433.95157,5.40534,-793.23178,-0.11975,-0.08051,-793.27493,-0.13146,-0.09151,1278.645051422,-1702.38012,-0.18573,-0.15523
14937,15086,c1cc(F)c(F)c(c12)cc=3c(c2)=CNNC3F,HNDRSDUWACXUJP-UHFFFAOYSA-N,-3.104,217.39764,-27.97035,406.78019,5.18235,-797.49711,-0.13405,-0.09887,-797.52985,-0.14053,-0.1064,1165.676364576,-872.66498,-0.12841,-0.09269
14938,15087,c1cc(F)c(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,HPNAZSPBPVZZSS-UHFFFAOYSA-N,-3.895,251.6517,-37.37739,456.70258,5.59205,-903.82954,-0.10514,-0.07051,-903.87305,-0.117,-0.08282,1567.608057412,-3689.12055,-0.229,-0.19557
14939,15088,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3O,HQEYVLPAZTZKDH-UHFFFAOYSA-N,-2.684,221.31501,-14.28254,412.73212,5.2312,-869.49166,-0.15802,-0.12005,-869.50759,-0.15713,-0.11977,1140.688119632,-2442.27529,-0.19226,-0.1666
14940,15089,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,HRMUUHOUUQBUGK-UHFFFAOYSA-N,-2.037,244.03112,-33.46894,445.22415,5.49785,-848.52671,-0.10332,-0.07226,-848.56781,-0.11461,-0.08472,1422.646497176,-1098.13989,-0.12299,-0.09453
14941,15090,Nc1cc(N)c(N)c(c12)cc=3c(c2)=C(N)NNC3N,HROKRBTYKSQESN-UHFFFAOYSA-N,-3.38,282.16227,-38.61242,509.68823,6.02689,-1818.84381,-0.17832,-0.14305,-1818.88843,-0.17237,-0.13717,2196.695077564,-1514.03476,-0.17626,-0.14551
14942,15091,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3O,HSFFZPYGXZDPHG-UHFFFAOYSA-N,-2.96,231.16265,-14.75792,425.29148,5.33427,-1067.77259,-0.16569,-0.12561,-1067.78911,-0.16172,-0.12089,1419.942676986,-4935.91298,-0.22247,-0.19004
14943,15092,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,HSHCLVSZQPHHQE-UHFFFAOYSA-N,-2.172,217.33812,-32.21654,405.91868,5.17528,-797.49681,-0.13637,-0.10162,-797.53255,-0.14461,-0.10793,1150.57759215,-770.34701,-0.15663,-0.11723
14944,15093,c1cccc(c12)c(F)c=3c(c2)=CNNC3,HTCBIKPXVBMQFZ-UHFFFAOYSA-N,-2.664,222.33538,-30.20738,415.57821,5.25455,-682.63201,-0.12489,-0.08678,-682.66532,-0.13836,-0.09644,1012.714328401,-737.9352,-0.13183,-0.09378
14945,15094,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,HTPNFLNPNBLMCJ-UHFFFAOYSA-N,-1.869,332.32632,-81.17622,595.88161,6.73427,-1702.35948,-0.18373,-0.15502,-1702.44677,-0.17574,-0.13908,3345.067090797,-1514.02415,-0.17578,-0.14516
14946,15095,Oc1cc(O)cc(c12)cc=3c(c2O)=CNNC3O,HTQQFIFTHGNZFR-UHFFFAOYSA-N,-2.624,222.75209,-31.64906,413.81615,5.24009,-872.64232,-0.13832,-0.10053,-872.67787,-0.14596,-0.10729,1274.034786184,-3689.13871,-0.23576,-0.19385
14947,15096,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,HTXYUANWLJIMPE-UHFFFAOYSA-N,-0.724,222.96197,-14.62593,416.68247,5.26362,-869.49055,-0.15882,-0.12109,-869.50657,-0.15714,-0.12068,1131.592348404,-1702.38279,-0.18406,-0.15309
14948,15097,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,HWVTXIAMMALRBZ-UHFFFAOYSA-N,-1.255,270.93714,-53.35509,490.83032,5.87213,-1137.20827,-0.16367,-0.136,-1137.26916,-0.1625,-0.12263,1855.628236099,-1514.03531,-0.17472,-0.14391
14949,15098,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3O,HXHIMOLAZTXEQA-UHFFFAOYSA-N,-2.859,246.61422,-14.99939,461.75959,5.63355,-1365.22198,-0.17516,-0.13762,-1365.23864,-0.16706,-0.13004,1879.191700306,-722.35193,-0.13694,-0.09568
14950,15099,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,HXRZMAMPEMYPSS-UHFFFAOYSA-N,-2.21,271.66693,-46.00284,503.66168,5.97744,-1137.19627,-0.17102,-0.1405,-1137.24315,-0.17308,-0.1419,1860.107369467,-1266.09446,-0.17286,-0.1347
14951,15100,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,HYRHGKMLJWYSEF-UHFFFAOYSA-N,-0.74,294.15977,-57.72698,541.74027,6.28994,-1325.5871,-0.19,-0.15402,-1325.64783,-0.18741,-0.14925,2290.325387547,-872.66986,-0.13811,-0.10445
14952,15101,c1c(F)ccc(c12)cc=3c(c2)=CNNC3F,HZEPOCLAYDYZDZ-UHFFFAOYSA-N,-2.896,228.44381,-41.38718,420.25869,5.29297,-1022.96749,-0.1239,-0.09633,-1023.01135,-0.13395,-0.10281,1584.558129954,-1702.40446,-0.1968,-0.16585
14953,15102,Nc1cc(N)c(N)c(c12)cc=3c(c2)=CNNC3,HZVYADVNDUAWFI-UHFFFAOYSA-N,-3.451,285.09051,-39.89754,512.14925,6.04709,-1818.85939,-0.18694,-0.14679,-1818.90798,-0.17952,-0.13418,2201.168441839,-4312.51245,-0.21952,-0.18714
14954,15103,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,IAAZAZFEUFCYSR-UHFFFAOYSA-N,-2.182,239.84171,-13.28904,440.79769,5.46152,-1166.93359,-0.17083,-0.13327,-1166.94798,-0.16377,-0.12781,1539.061979342,-848.53902,-0.11511,-0.08006
14955,15104,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,IARQOURGRHWIBO-UHFFFAOYSA-N,-0.788,357.43324,-48.90086,669.60912,7.33933,-3065.66946,-0.2093,-0.17537,-3065.72698,-0.19224,-0.15663,4052.42542468,-1067.8102,-0.16636,-0.12859
14956,15105,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,IAXRJQROOLOQCH-UHFFFAOYSA-N,-1.895,220.55386,-27.48146,411.39184,5.2202,-682.63234,-0.13304,-0.09377,-682.6642,-0.1421,-0.1021,1024.494848321,-872.66006,-0.12974,-0.09071
14957,15106,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,IAYBFBITNSPDPF-UHFFFAOYSA-N,-2.164,239.48524,-36.60201,441.53793,5.4676,-793.22825,-0.11327,-0.08345,-793.27123,-0.12431,-0.09585,1266.244432399,-722.3457,-0.14232,-0.10237
14958,15107,c1ccc(O)c(c12)c(O)c=3c(c2)=CNNC3,IBVCEYXPOBYGJE-UHFFFAOYSA-N,-2.722,229.2587,-33.2922,425.02352,5.33207,-737.93082,-0.12638,-0.08898,-737.96889,-0.13766,-0.09823,1139.415198773,-1067.79392,-0.16527,-0.125
14959,15108,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,ICUTVVOUOOHCDK-UHFFFAOYSA-N,-4.071,225.32861,-15.38657,417.11288,5.26715,-968.63232,-0.16247,-0.12266,-968.64975,-0.16065,-0.11977,1282.571817388,-968.64345,-0.16448,-0.12724
14960,15109,c1c(O)cc(O)c(c12)c(O)c=3c(c2)=CNNC3O,IEPMYCWIPUOKAM-UHFFFAOYSA-N,-2.521,229.79948,-13.99225,430.68884,5.37856,-1067.78289,-0.16643,-0.12844,-1067.79834,-0.16343,-0.12548,1430.21378811,-1818.87432,-0.17582,-0.14414
14961,15110,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,IEQCPGQJDKHHBJ-UHFFFAOYSA-N,-1.84,397.13731,-48.88724,664.44679,7.29696,-3689.06408,-0.23454,-0.19964,-3689.11853,-0.21573,-0.18258,5387.210123821,-793.23786,-0.11684,-0.08248
14962,15111,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,IFHBYAPKWHOSRB-UHFFFAOYSA-N,-0.652,219.01079,-33.15758,409.45838,5.20433,-797.49177,-0.13603,-0.10011,-797.52778,-0.14547,-0.11,1142.858967016,-4935.91963,-0.2187,-0.18695
14963,15112,Nc1c(N)cc(N)c(c12)c(N)c=3c(c2)=CNNC3N,IFLBSOBLAJBESE-UHFFFAOYSA-N,-3.792,228.1151,-43.78388,423.72307,5.3214,-947.81166,-0.12816,-0.09294,-947.86101,-0.13798,-0.1027,1415.775486884,-1890.78346,-0.19561,-0.16063
14964,15113,Fc1cc(F)cc(c12)c(F)c=3c(c2)=C(F)NNC3F,IGWWGJYCWNTYET-UHFFFAOYSA-N,-3.693,216.91973,-34.79469,404.8564,5.16656,-797.48826,-0.13421,-0.09626,-797.52642,-0.14506,-0.10458,1151.846439489,-2442.29186,-0.20265,-0.16105
14965,15114,Oc1c(O)cc(O)c(c12)c(O)c=3c(c2)=CNNC3,IHMVUOCXQPYHCN-UHFFFAOYSA-N,-2.574,217.17176,-34.01849,405.78575,5.17419,-797.49173,-0.13546,-0.09789,-797.52902,-0.14535,-0.10832,1158.805889132,-872.66672,-0.1333,-0.09693
14966,15115,c1c(O)c(O)cc(c12)cc=3c(c2)=CNNC3,IIHIRUVHZQHINT-UHFFFAOYSA-N,-3.143,313.16184,-73.96641,571.47504,6.53397,-1513.98735,-0.17087,-0.14325,-1514.06762,-0.17045,-0.13657,2812.928072044,-3689.11704,-0.21295,-0.17967
14967,15116,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3,IJDQOTQAAGGYGU-UHFFFAOYSA-N,-3.294,301.23737,-56.27088,538.40356,6.26256,-1325.60675,-0.19068,-0.15759,-1325.665,-0.19213,-0.15511,2236.892198538,-869.50234,-0.16142,-0.12329
14968,15117,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3,IJRODCMJBAKMPH-UHFFFAOYSA-N,-3.122,244.46664,-39.03973,445.19084,5.49758,-848.52263,-0.1139,-0.07886,-848.56757,-0.12596,-0.09112,1406.317050638,-848.54597,-0.10859,-0.07336
14969,15118,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,IKNANNSPVDFNKF-UHFFFAOYSA-N,-1.386,232.24108,-15.00531,428.62647,5.36164,-1067.79139,-0.16574,-0.128,-1067.80805,-0.16163,-0.12495,1414.333100471,-3689.09883,-0.23396,-0.19537
14970,15119,Nc1ccc(N)c(c12)c(N)c=3c(c2)=CNNC3N,IKVJIUISQLIVJP-UHFFFAOYSA-N,-3.432,295.18351,-58.15141,552.68958,6.3798,-1325.62012,-0.17129,-0.14171,-1325.68055,-0.16933,-0.13488,2278.422437714,-3689.09099,-0.19386,-0.18694
14971,15120,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,IMXXBUBDNFSNNS-UHFFFAOYSA-N,-0.793,216.65252,-14.2208,406.96945,5.1839,-770.32919,-0.15715,-0.11762,-770.34454,-0.15657,-0.11847,1004.313016189,-968.64333,-0.16457,-0.12588
14972,15121,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,INFNLGHLVIEWKH-UHFFFAOYSA-N,-1.848,394.16837,-53.70059,650.88884,7.1857,-3689.08797,-0.22845,-0.19538,-3689.15193,-0.20897,-0.17252,5287.241627573,-869.49649,-0.15855,-0.11998
14973,15122,O=S(=O)(O)c(c1)ccc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,IPDYBCGCLNZMCF-UHFFFAOYSA-N,-0.919,220.09785,-26.9806,410.47326,5.21266,-682.61922,-0.13641,-0.10334,-682.64949,-0.146,-0.11239,1022.953521335,-1137.22104,-0.16937,-0.1383
14974,15123,c1c(O)c(O)cc(c12)c(O)c=3c(c2)=CNNC3O,IPIUCPGXSAERDZ-UHFFFAOYSA-N,-2.431,296.02703,-56.70294,516.62131,6.08379,-1325.62837,-0.16457,-0.1338,-1325.68715,-0.16638,-0.12956,2269.369834316,-869.49428,-0.15948,-0.11971
14975,15124,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,IPJZTDRTOGUSNA-UHFFFAOYSA-N,-0.67,325.49034,-45.65236,566.321,6.49167,-2442.27271,-0.20538,-0.16887,-2442.3276,-0.19243,-0.14825,3080.01003516,-3065.7187,-0.21648,-0.17558
14976,15125,Fc1ccc(F)c(c12)cc=3c(c2)=CNNC3F,IPVPPFZSOBHKLW-UHFFFAOYSA-N,-2.759,314.74522,-41.28116,531.77139,6.20813,-2442.26037,-0.20466,-0.17002,-2442.30823,-0.19578,-0.15637,3213.261585331,-3689.12447,-0.2098,-0.17614
14977,15126,Nc1ccc(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,IQXOBPXPSAZCHM-UHFFFAOYSA-N,-3.514,217.92392,-35.56681,407.47706,5.18807,-797.49066,-0.13317,-0.09902,-797.5297,-0.1423,-0.10752,1144.131529636,-793.24655,-0.11974,-0.08039
14978,15127,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,IRNNXYIHUNRUQJ-UHFFFAOYSA-N,-0.865,229.50901,-31.86005,424.72013,5.32958,-737.92031,-0.12938,-0.09164,-737.95691,-0.14092,-0.10208,1135.102020217,-797.51138,-0.13395,-0.09877
14979,15128,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,ISYJWKWBTXGWRA-UHFFFAOYSA-N,-0.642,228.63463,-35.39875,423.34807,5.31832,-737.93126,-0.11821,-0.08115,-737.97091,-0.13158,-0.09256,1145.144101276,-903.84544,-0.10514,-0.07055
14980,15129,Fc1c(F)c(F)cc(c12)c(F)c=3c(c2)=CNNC3,IVBWNJSONWQSAS-UHFFFAOYSA-N,-3.161,216.44186,-30.25552,403.72521,5.15728,-797.49301,-0.13238,-0.09425,-797.52536,-0.14277,-0.10393,1159.322266788,-869.50292,-0.15788,-0.11978
14981,15130,c1cccc(c12)c(F)c=3c(c2F)=CNNC3F,IVYHORVARVIUMU-UHFFFAOYSA-N,-2.779,250.57,-37.04225,453.89102,5.56898,-903.82513,-0.10687,-0.07211,-903.86746,-0.11823,-0.08303,1573.284974649,-848.54354,-0.10326,-0.07232
14982,15131,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3,IVYWTHAXGGVFJP-UHFFFAOYSA-N,-2.496,333.986,-82.07689,582.5127,6.62455,-1702.34944,-0.18703,-0.15679,-1702.44003,-0.17966,-0.14267,3390.123666131,-1818.86384,-0.178,-0.14254
14983,15132,Fc1cc(F)c(F)c(c12)cc=3c(c2)=CNNC3,IWTXFBCYUKXPOB-UHFFFAOYSA-N,-2.852,211.50634,-20.77031,397.4574,5.10584,-627.32355,-0.14109,-0.10259,-627.34794,-0.1492,-0.10929,906.742437331,-1067.7871,-0.16555,-0.12494
14984,15133,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,IZDFOTNFOAHTNT-UHFFFAOYSA-N,-0.939,219.4128,-13.36355,407.79959,5.19072,-869.48763,-0.16004,-0.12129,-869.50235,-0.16018,-0.12231,1159.21244755,-797.50919,-0.13667,-0.10119
14985,15134,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,IZDSMPAKFALEJO-UHFFFAOYSA-N,-0.767,229.64719,-42.66668,426.60664,5.34506,-947.80917,-0.12695,-0.09078,-947.85582,-0.13716,-0.10248,1398.328858585,-682.64479,-0.12596,-0.08638
14986,15135,Nc1cc(N)cc(c12)c(N)c=3c(c2)=CNNC3N,IZPNNQYPNYCPAD-UHFFFAOYSA-N,-3.516,224.15193,-37.45358,417.37797,5.26932,-872.64991,-0.13422,-0.09577,-872.68977,-0.14406,-0.10629,1263.882105565,-1702.38875,-0.18316,-0.15405
14987,15136,c1cccc(c12)c(O)c=3c(c2)=C(O)NNC3O,IZRYWMVKSOBLAU-UHFFFAOYSA-N,-2.551,290.61464,-59.74096,501.87582,5.96278,-1325.5685,-0.1888,-0.1562,-1325.63475,-0.18366,-0.14903,2377.838765569,-872.65688,-0.1381,-0.10009
14988,15137,c1c(N)cc(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,JARUYVWVXOTBRK-UHFFFAOYSA-N,-3.438,310.80486,-72.34365,595.84925,6.734,-1513.97271,-0.17432,-0.14627,-1514.05289,-0.16656,-0.13173,2773.890153482,-869.50277,-0.15876,-0.12091
14989,15138,c1cc(F)cc(c12)cc=3c(c2F)=CNNC3F,JBWSHBFDSVQZIJ-UHFFFAOYSA-N,-2.771,365.91539,-51.8447,640.60938,7.10134,-3065.67413,-0.21636,-0.17809,-3065.73255,-0.19936,-0.16076,4065.193307501,-1137.22709,-0.16369,-0.13506
14990,15139,c1cc(N)cc(c12)c(N)c=3c(c2N)=C(N)NNC3N,JCWAMDGHYKGPCD-UHFFFAOYSA-N,-3.53,248.20263,-42.0472,453.94777,5.56944,-848.52908,-0.10914,-0.07805,-848.5774,-0.12189,-0.09119,1392.285953017,-1365.23821,-0.17476,-0.13717
14991,15141,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3,JDYMGJWXDFFWPW-UHFFFAOYSA-N,-3.27,236.01097,-36.96276,432.95217,5.39714,-793.22141,-0.12281,-0.08632,-793.26445,-0.13484,-0.09668,1273.721663983,-1325.61032,-0.19022,-0.15293
14992,15142,c1c(O)ccc(c12)c(O)c=3c(c2)=CNNC3O,JFNMEMSXLLKZRU-UHFFFAOYSA-N,-2.55,406.93885,-63.36832,642.32483,7.11541,-4312.47852,-0.22184,-0.19157,-4312.55601,-0.20416,-0.16176,6805.350930176,-1022.98231,-0.12372,-0.09615
14993,15143,c1c(N)ccc(c12)cc=3c(c2)=CNNC3N,JFWSYNPPDJDYDH-UHFFFAOYSA-N,-2.807,317.56288,-39.05388,528.43128,6.18071,-2442.24885,-0.19395,-0.16607,-2442.29354,-0.18391,-0.15619,3206.5644827,-1818.8778,-0.1868,-0.14617
14994,15144,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,JGTWHNRPAMGUSV-UHFFFAOYSA-N,-1.904,237.12615,-35.47411,436.06766,5.42271,-793.22594,-0.11264,-0.07708,-793.26656,-0.12499,-0.08882,1269.098501522,-1166.94844,-0.17052,-0.13289
14995,15145,Oc1c(O)c(O)c(O)c(c12)cc=3c(c2)=CNNC3,JHJYZLOMFAZAHY-UHFFFAOYSA-N,-2.753,276.23589,-31.64021,477.4807,5.76257,-1818.8482,-0.1803,-0.15068,-1818.88605,-0.17309,-0.13977,2304.619242065,-3065.70206,-0.20838,-0.17429
14996,15146,c1cc(F)cc(c12)cc=3c(c2)=C(F)NNC3F,JILHULWSSPJKMD-UHFFFAOYSA-N,-3.114,362.87789,-53.16841,611.6493,6.86367,-3065.66856,-0.21736,-0.18328,-3065.73,-0.20279,-0.16519,4143.127562764,-682.64446,-0.13316,-0.09363
14997,15147,O=C(O)c(c1)ccc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,JKCITRXKMKORFI-UHFFFAOYSA-N,-2.408,236.11952,-13.7728,432.07855,5.38997,-1166.93142,-0.1703,-0.13096,-1166.94649,-0.1651,-0.12614,1567.260110182,-793.24437,-0.11338,-0.0836
14998,15148,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,JKHUGAWOSQXXJU-UHFFFAOYSA-N,-4.142,315.71515,-38.63402,574.09278,6.55545,-2442.25706,-0.19161,-0.16173,-2442.30151,-0.17878,-0.1488,3103.392814919,-737.94528,-0.12654,-0.08868
14999,15149,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,JLDPGEGDRAINHZ-UHFFFAOYSA-N,-2.39,237.27929,-39.15572,436.0473,5.42254,-793.23228,-0.1173,-0.07794,-793.27717,-0.13053,-0.09022,1266.745416015,-968.6457,-0.16218,-0.12218
15000,15150,c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,JMWJASCLISDAFP-UHFFFAOYSA-N,-2.001,227.14972,-39.85212,420.49595,5.29491,-947.81005,-0.13073,-0.09533,-947.85299,-0.14109,-0.10421,1414.061333703,-1067.79745,-0.16623,-0.12795
15001,15151,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3O,JMXWQWROKLHTJE-UHFFFAOYSA-N,-2.793,244.57737,-37.60716,446.96119,5.51211,-848.52794,-0.11553,-0.0775,-848.57072,-0.12776,-0.08967,1408.836809849,-3689.10217,-0.23318,-0.19831
15002,15152,c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,JNEWXWOFIOGZAO-UHFFFAOYSA-N,-1.197,244.85886,-41.63866,442.44855,5.47507,-948.81036,-0.15416,-0.12671,-948.86027,-0.1569,-0.11753,1512.835747352,-797.50554,-0.1361,-0.10002
15003,15153,Fc1c(F)c(F)c(F)c(c12)cc=3c(c2)=C(F)NNC3F,JNWXSUAOMRMNHF-UHFFFAOYSA-N,-3.782,374.99422,-60.84735,606.14753,6.81852,-3689.0724,-0.21105,-0.17958,-3689.14929,-0.19115,-0.14788,5470.088298928,-947.8255,-0.12817,-0.09283
15004,15154,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,JOMDKMKWHXRXQG-UHFFFAOYSA-N,-0.886,220.63638,-13.96249,411.29529,5.21941,-869.48807,-0.15905,-0.12033,-869.50343,-0.15878,-0.12024,1146.828969485,-797.50117,-0.13426,-0.09597
15005,15155,Nc1cccc(c12)cc=3c(c2)=CNNC3N,JOSLZTKDLVSECM-UHFFFAOYSA-N,-2.949,285.82526,-39.81073,502.93036,5.97143,-1818.84615,-0.18082,-0.14509,-1818.89323,-0.17247,-0.13711,2180.570039383,-797.50597,-0.13536,-0.09776
15006,15156,c1cc(N)c(N)c(c12)cc=3c(c2)=C(N)NNC3N,JOXYZTOQUZUDPX-UHFFFAOYSA-N,-3.291,256.37197,-44.53539,466.22239,5.67018,-903.82909,-0.1112,-0.07907,-903.87775,-0.12189,-0.09063,1536.810159904,-1514.01252,-0.17048,-0.14256
15007,15157,Nc1c(N)ccc(c12)cc=3c(c2)=CNNC3N,JPHKGDZMLCJUEP-UHFFFAOYSA-N,-3.304,222.3809,-29.01977,416.09824,5.25882,-682.63045,-0.1256,-0.08802,-682.66195,-0.13638,-0.09922,1012.896652387,-1325.63009,-0.19054,-0.156
15008,15158,Fc1c(F)cc(F)c(c12)c(F)c=3c(c2)=CNNC3,JPINVSDKTAJSQX-UHFFFAOYSA-N,-3.131,244.49255,-34.49508,446.49764,5.5083,-848.52949,-0.11165,-0.0757,-848.56841,-0.12237,-0.08602,1420.262298992,-848.53883,-0.11382,-0.07871
15009,15159,Fc1c(F)ccc(c12)c(F)c=3c(c2F)=CNNC3F,JQDFUNLVFHYCGH-UHFFFAOYSA-N,-3.418,249.68237,-38.15486,453.11481,5.56261,-948.8175,-0.17395,-0.13582,-948.85917,-0.17948,-0.13732,1478.343955569,-1067.80562,-0.1656,-0.12755
15010,15160,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,JQOOPCRDGVQRJL-UHFFFAOYSA-N,-0.827,222.98694,-37.22092,415.94664,5.25758,-872.65401,-0.13062,-0.09645,-872.69617,-0.13844,-0.10456,1279.183362418,-1325.64126,-0.17087,-0.14094
15011,15161,c1cc(O)c(O)c(c12)cc=3c(c2)=CNNC3O,JRMAXPWXKLINNJ-UHFFFAOYSA-N,-2.543,392.82056,-48.68349,678.3037,7.41069,-3689.08372,-0.22309,-0.19162,-3689.13812,-0.20364,-0.17278,5204.989726694,-770.33868,-0.15705,-0.11751
15012,15162,Oc1cc(O)cc(c12)c(O)c=3c(c2)=C(O)NNC3O,JXAZMMSTTLSCJK-UHFFFAOYSA-N,-2.542,213.77756,-27.72266,401.68693,5.14055,-722.33924,-0.14061,-0.10186,-722.36997,-0.14912,-0.11102,1026.81669532,-3689.12673,-0.22723,-0.19382
15013,15163,Oc1c(O)ccc(c12)c(O)c=3c(c2)=CNNC3,JXMWYIUIXABVII-UHFFFAOYSA-N,-2.537,213.8636,-31.90762,402.11296,5.14405,-722.33333,-0.13889,-0.10002,-722.36856,-0.1488,-0.10766,1014.429755741,-682.63122,-0.13655,-0.10337
15014,15164,c1ccc(O)c(c12)cc=3c(c2O)=CNNC3O,JXRKZRDGBPYCCD-UHFFFAOYSA-N,-2.525,325.91196,-49.13328,574.01609,6.55482,-2442.24692,-0.19501,-0.16052,-2442.30275,-0.18454,-0.15139,3069.698792439,-1325.65018,-0.16403,-0.13286
15015,15165,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,JYALOUSLEHXPPR-UHFFFAOYSA-N,-1.905,344.34319,-58.35691,594.19636,6.72043,-3065.67257,-0.19805,-0.16712,-3065.74348,-0.18347,-0.14042,4268.768925433,-2442.29672,-0.20478,-0.16788
15016,15166,O=C(O)c(c1)cc(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,JZLNDWZTVRPQPT-UHFFFAOYSA-N,-2.271,222.98712,-14.44006,416.63862,5.26326,-869.48591,-0.16014,-0.12089,-869.50161,-0.15774,-0.12009,1124.57255235,-2442.28581,-0.20414,-0.16895
15017,15167,Nc1c(N)c(N)cc(c12)c(N)c=3c(c2)=CNNC3N,JZQGRJOSAMKJIZ-UHFFFAOYSA-N,-3.761,236.09261,-37.4302,430.41251,5.3763,-793.23003,-0.11599,-0.07988,-793.27301,-0.12877,-0.09015,1286.812412165,-797.50348,-0.13312,-0.09888
15018,15168,c1c(F)cc(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,KADZRWADHVIOCV-UHFFFAOYSA-N,-3.692,245.35127,-26.58873,448.39537,5.52388,-1195.43919,-0.16098,-0.12324,-1195.46927,-0.15936,-0.12281,1421.955823337,-737.93414,-0.12955,-0.09146
15019,15169,O=C(O)c(c1)ccc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,KCDFNJQOHCCYPD-UHFFFAOYSA-N,-2.228,242.37837,-40.19525,440.67817,5.46054,-848.51665,-0.11255,-0.08085,-848.56239,-0.12713,-0.09131,1420.574131478,-737.94496,-0.11851,-0.08108
15020,15170,c1c(F)c(F)cc(c12)cc=3c(c2)=CNNC3,KDHMCMGDAFCTQR-UHFFFAOYSA-N,-3.271,311.51455,-73.72491,559.93517,6.43926,-1513.97699,-0.17554,-0.14673,-1514.05828,-0.17169,-0.13643,2833.261120014,-797.50646,-0.13234,-0.09417
15021,15171,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,KDPZKMFCHYOTBZ-UHFFFAOYSA-N,-0.756,214.36002,-28.91625,403.19238,5.15291,-722.33811,-0.13909,-0.10268,-722.36974,-0.14643,-0.11052,1012.61942635,-903.84277,-0.1069,-0.07208
15022,15172,Nc1ccc(N)c(c12)cc=3c(c2)=CNNC3,KEPZEEHDEBBYHG-UHFFFAOYSA-N,-3.138,419.81268,-56.29836,668.62091,7.33122,-4312.46655,-0.23662,-0.20386,-4312.53044,-0.22141,-0.18662,6709.935330771,-1702.37798,-0.18622,-0.15562
15023,15173,O=C(O)c1ccc(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,KFABVQQQTUGJFS-UHFFFAOYSA-N,-1.915,230.64847,-35.96237,428.33284,5.35923,-737.93185,-0.12207,-0.08283,-737.97296,-0.13653,-0.09398,1137.224564472,-627.3335,-0.1416,-0.10235
15024,15174,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,KFCPNCRQOZETTJ-UHFFFAOYSA-N,-0.887,226.03102,-41.71902,419.10035,5.28346,-947.8111,-0.13096,-0.09996,-947.85787,-0.14032,-0.10607,1434.118483289,-869.4991,-0.15996,-0.12093
15025,15175,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,KGOILFHTXLVYIK-UHFFFAOYSA-N,-1.14,225.75992,-14.55492,418.12526,5.27546,-968.63722,-0.16296,-0.12384,-968.65332,-0.16112,-0.1221,1282.612546775,-947.82296,-0.127,-0.09076
15026,15176,c1cc(O)cc(c12)cc=3c(c2O)=CNNC3O,KINGWSSVAKKXGV-UHFFFAOYSA-N,-2.538,235.85671,-44.91156,433.41733,5.40096,-1098.12513,-0.12578,-0.09521,-1098.17379,-0.13525,-0.10219,1711.890407154,-872.66457,-0.13423,-0.09563
15027,15177,c1c(N)c(N)c(N)c(c12)cc=3c(c2)=CNNC3,KLLGXGBIPAHELH-UHFFFAOYSA-N,-3.323,326.1909,-40.63787,552.60697,6.37912,-2442.27206,-0.20192,-0.16129,-2442.31837,-0.19351,-0.15151,3105.334403937,-1325.59077,-0.1884,-0.15524
15028,15178,c1c(N)ccc(c12)cc=3c(c2N)=CNNC3N,KLQZHPGQQAABAE-UHFFFAOYSA-N,-3.158,405.69932,-54.52377,662.59184,7.28174,-3689.0692,-0.23667,-0.19659,-3689.13003,-0.21769,-0.17865,5276.845153607,-1513.99996,-0.17403,-0.14562
15029,15179,c1cc(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3,KNVIQXNXVXAYON-UHFFFAOYSA-N,-2.536,433.09163,-43.64873,680.60902,7.4296,-4312.49735,-0.24652,-0.2135,-4312.54701,-0.22542,-0.19405,6574.073805405,-3065.70675,-0.21554,-0.17698
15030,15180,c1cc(N)c(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,KOMLVFSJHSCODX-UHFFFAOYSA-N,-3.494,231.19987,-45.93711,427.21016,5.35001,-1022.96606,-0.12734,-0.09801,-1023.01698,-0.13752,-0.10468,1566.437386761,-848.54703,-0.10919,-0.07805
15031,15182,c1ccc(N)c(c12)cc=3c(c2)=CNNC3,KPIMRERJFZZXAS-UHFFFAOYSA-N,-2.855,224.26142,-41.24828,414.711,5.24744,-947.80799,-0.13274,-0.10197,-947.85268,-0.14062,-0.10674,1432.96168549,-793.23654,-0.12296,-0.08605
15032,15183,Fc1cccc(c12)c(F)c=3c(c2)=CNNC3F,KPNFOPXPLNRLNC-UHFFFAOYSA-N,-2.723,265.28732,-51.27631,490.4096,5.86868,-1137.20679,-0.15813,-0.13033,-1137.26365,-0.16249,-0.12772,1922.320277501,-4312.52332,-0.22094,-0.19012
15033,15184,c1c(O)c(O)c(O)c(c12)cc=3c(c2)=C(O)NNC3O,KSESGBBQEWYTDU-UHFFFAOYSA-N,-2.639,246.81318,-40.1129,450.16128,5.53837,-848.52663,-0.12545,-0.08506,-848.56996,-0.13626,-0.09477,1401.265588765,-2442.27379,-0.19347,-0.16557
15034,15185,Oc1c(O)c(O)cc(c12)cc=3c(c2)=CNNC3O,KTEJPENQFDRORA-UHFFFAOYSA-N,-2.596,253.52413,-46.48167,464.19554,5.65355,-948.83315,-0.14508,-0.12104,-948.88511,-0.14758,-0.11362,1416.786614685,-793.24201,-0.11263,-0.07713
15035,15186,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,KTJNPIUWIIFZKL-UHFFFAOYSA-N,-2.018,348.34739,-39.84917,567.75573,6.50344,-3065.66361,-0.21827,-0.18711,-3065.70934,-0.20332,-0.1707,4260.519978734,-1818.86703,-0.18033,-0.14962
15036,15187,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,KTMPATOQYQXVLN-UHFFFAOYSA-N,-2.185,250.76678,-37.9097,460.02291,5.6193,-903.82558,-0.11213,-0.07416,-903.86897,-0.1242,-0.08685,1562.139647865,-3065.70205,-0.2165,-0.18192
15037,15188,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,KTQZLOOSLYXOLW-UHFFFAOYSA-N,-0.798,230.17167,-39.56182,423.47484,5.31936,-1022.96677,-0.13,-0.10017,-1023.00851,-0.13932,-0.10565,1568.782015196,-1166.94622,-0.17006,-0.13034
15038,15189,c1c(N)c(N)c(N)c(c12)cc=3c(c2)=C(N)NNC3N,KUEDKQGTLXBENU-UHFFFAOYSA-N,-3.414,230.19884,-31.61905,427.3475,5.35114,-737.93387,-0.11876,-0.08797,-737.97037,-0.1276,-0.09857,1147.549894053,-2442.2834,-0.19109,-0.16062
15039,15191,Nc1c(N)c(N)cc(c12)c(N)c=3c(c2)=CNNC3,KUKOEMOOYARJPN-UHFFFAOYSA-N,-3.354,312.0763,-73.87125,569.90304,6.52106,-1513.98788,-0.17768,-0.14869,-1514.06879,-0.17325,-0.13811,2773.089352439,-947.82408,-0.13067,-0.095
15040,15192,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,KURDBBQOUBKUPZ-UHFFFAOYSA-N,-0.708,220.14713,-13.96391,409.48787,5.20457,-869.48479,-0.15774,-0.1199,-869.50029,-0.15792,-0.12123,1161.694359864,-848.54467,-0.11545,-0.0774
15041,15193,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,KVIVPLFOUXQFHZ-UHFFFAOYSA-N,-1.091,242.13754,-38.89568,440.64993,5.46031,-848.52261,-0.10691,-0.0758,-848.56747,-0.12025,-0.08736,1424.483583749,-948.8255,-0.15425,-0.12603
15042,15194,c1c(N)c(N)cc(c12)c(N)c=3c(c2)=CNNC3N,KXCVDCZNMOMVJR-UHFFFAOYSA-N,-3.383,223.23887,-22.70167,413.02361,5.23359,-760.41483,-0.15684,-0.12011,-760.43889,-0.16119,-0.12614,1128.392680957,-3689.10964,-0.21008,-0.17814
15043,15195,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,KYWPMCWPJGPTQS-UHFFFAOYSA-N,-1.623,291.24753,-64.02258,553.88069,6.38957,-1325.59888,-0.16619,-0.138,-1325.66985,-0.16725,-0.13314,2315.559642051,-869.49975,-0.15934,-0.11957
15044,15196,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,KZZUJZQFICHTSK-UHFFFAOYSA-N,-0.865,227.65296,-13.75992,422.29634,5.30969,-968.63983,-0.16377,-0.12515,-968.65473,-0.16028,-0.12315,1262.147862351,-1818.86474,-0.18075,-0.14441
15045,15197,c1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3F,LBDQWMXSPIBPIT-UHFFFAOYSA-N,-3.72,369.06757,-61.51436,617.9609,6.91547,-3065.67029,-0.21277,-0.1734,-3065.74092,-0.19754,-0.1573,4040.352024373,-903.84802,-0.11107,-0.07898
15046,15198,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,LBPIFMPRDWGCFS-UHFFFAOYSA-N,-1.265,311.88521,-33.1492,589.91137,6.68527,-2442.25684,-0.18932,-0.15788,-2442.29466,-0.17393,-0.14687,3153.380181894,-682.64301,-0.12568,-0.08808
15047,15199,c1c(N)c(N)cc(c12)cc=3c(c2N)=CNNC3N,LBQMULPLNNMEPX-UHFFFAOYSA-N,-3.45,219.46738,-33.9775,410.87365,5.21594,-797.49515,-0.13713,-0.09776,-797.53172,-0.14547,-0.10655,1129.18720644,-848.54616,-0.11165,-0.0757
15048,15200,Oc1c(O)c(O)cc(c12)c(O)c=3c(c2)=CNNC3O,LBRHIBQOKMBRTO-UHFFFAOYSA-N,-2.707,222.2058,-13.77562,415.39671,5.25306,-869.49069,-0.16096,-0.12226,-869.50556,-0.15964,-0.1219,1133.948336333,-948.83215,-0.17417,-0.13502
15049,15201,Nc1c(N)c(N)cc(c12)cc=3c(c2N)=CNNC3N,LCJLETWKQINCEV-UHFFFAOYSA-N,-3.749,311.77366,-29.41183,550.40523,6.36105,-2442.26555,-0.19619,-0.16327,-2442.29784,-0.18198,-0.1517,3136.948516693,-872.66755,-0.1306,-0.0964
15050,15202,c1cccc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,LCRZNZHDWYYHLB-UHFFFAOYSA-N,-2.167,238.5392,-13.95396,437.95922,5.43823,-1166.93822,-0.16988,-0.13138,-1166.95347,-0.1635,-0.12647,1547.823475505,-3689.12263,-0.22229,-0.1899
15051,15203,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,LDZCOBDAXZMUEV-UHFFFAOYSA-N,-0.741,251.51644,-36.80498,450.43593,5.54062,-903.81172,-0.11483,-0.08328,-903.85388,-0.12784,-0.09078,1569.819141729,-722.35037,-0.14092,-0.10171
15052,15204,c1c(F)ccc(c12)c(F)c=3c(c2)=CNNC3F,LFEQXCOYIQURNR-UHFFFAOYSA-N,-2.919,308.23956,-66.68673,544.82271,6.31524,-1513.98237,-0.17733,-0.14591,-1514.05107,-0.17546,-0.13866,2813.578518114,-722.3441,-0.13929,-0.09964
15053,15205,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,LFVYROAISALBCG-UHFFFAOYSA-N,-1.641,231.51298,-13.45042,426.17133,5.34149,-1067.78982,-0.16646,-0.12827,-1067.80451,-0.16219,-0.12513,1413.182910118,-2442.27159,-0.19474,-0.15968
15054,15206,Nc1c(N)c(N)c(N)c(c12)cc=3c(c2)=C(N)NNC3N,LICPZDQJZRCOAV-UHFFFAOYSA-N,-3.09,337.03298,-53.82385,602.2447,6.78649,-2442.27418,-0.19825,-0.15938,-2442.33624,-0.18599,-0.14488,2956.291736674,-3065.70573,-0.19694,-0.16588
15055,15207,c1cc(N)cc(c12)cc=3c(c2)=CNNC3N,LJDMUGUZGQTLNV-UHFFFAOYSA-N,-2.809,294.1967,-63.41796,546.42159,6.32836,-1325.60562,-0.16121,-0.13538,-1325.67512,-0.16297,-0.13192,2287.557736162,-869.49708,-0.1601,-0.12077
15056,15208,c1cc(N)c(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,LJUODNYQMGWCGV-UHFFFAOYSA-N,-3.459,289.83009,-64.52937,540.61834,6.28073,-1325.59007,-0.16601,-0.13983,-1325.66229,-0.16291,-0.12587,2300.334420949,-793.24499,-0.11604,-0.07984
15057,15209,c1cccc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,LKXAJLXTEFOEOO-UHFFFAOYSA-N,-2.288,349.22456,-61.01505,613.95511,6.88259,-3065.67411,-0.19994,-0.1696,-3065.74879,-0.18265,-0.13823,4217.183093602,-1195.45298,-0.1609,-0.12307
15058,15210,c1c(O)ccc(c12)c(O)c=3c(c2)=C(O)NNC3O,LLDYRQLPWBJOMH-UHFFFAOYSA-N,-2.525,272.36779,-47.24452,488.17066,5.8503,-1137.20574,-0.17785,-0.14039,-1137.2573,-0.18316,-0.142,1870.018602079,-848.53287,-0.11263,-0.0806
15059,15211,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,LLQQQEXKFYJXQH-UHFFFAOYSA-N,-0.779,229.56784,-32.74379,425.56383,5.3365,-737.9297,-0.12731,-0.09075,-737.96673,-0.13805,-0.10025,1141.616747586,-1514.00317,-0.17495,-0.14571
15060,15212,c1ccc(O)c(c12)cc=3c(c2)=CNNC3O,LMNXAUWCEHBBMV-UHFFFAOYSA-N,-2.78,228.67162,-14.34646,425.43003,5.33541,-968.64529,-0.16344,-0.12604,-968.66087,-0.16007,-0.12404,1260.360134722,-722.34846,-0.13908,-0.10264
15061,15213,c1c(O)cc(O)c(c12)cc=3c(c2)=CNNC3,LMQNWZYQMKBMFW-UHFFFAOYSA-N,-2.847,232.20475,-13.25379,434.86575,5.41284,-1067.78371,-0.16772,-0.12803,-1067.79802,-0.16305,-0.12453,1409.179306195,-4312.51272,-0.23537,-0.202
15062,15214,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,LMXSLRWKUMNNLQ-UHFFFAOYSA-N,-1.296,233.17652,-33.76041,433.28719,5.39989,-793.21679,-0.11817,-0.08798,-793.25489,-0.12984,-0.09696,1291.361851259,-737.9464,-0.12244,-0.08272
15063,15215,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,LNFGEBJGMFOZIN-UHFFFAOYSA-N,-0.889,226.26984,-42.60758,419.23575,5.28457,-947.80269,-0.12745,-0.09543,-947.85049,-0.13741,-0.10361,1417.35985804,-947.82485,-0.13095,-0.09993
15064,15216,c1c(F)c(F)cc(c12)cc=3c(c2)=CNNC3F,LOYBEBAFMCRYQI-UHFFFAOYSA-N,-3.114,236.82536,-42.1248,435.06692,5.41449,-793.23154,-0.11511,-0.07758,-793.27908,-0.13018,-0.09009,1275.292873509,-968.65066,-0.16319,-0.12299
15065,15217,c1c(N)ccc(c12)c(N)c=3c(c2N)=CNNC3N,LPDSBYGSQRMEBW-UHFFFAOYSA-N,-3.526,357.3913,-69.65352,593.4034,6.71393,-3065.6703,-0.18942,-0.16366,-3065.75642,-0.17353,-0.13728,4181.190242468,-1098.14089,-0.12556,-0.09495
15066,15218,c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,LPSUHRUPFAHSBM-UHFFFAOYSA-N,-2.428,399.78154,-51.69965,691.43861,7.51848,-3689.08224,-0.22862,-0.19493,-3689.14001,-0.21008,-0.17757,5243.549512758,-2442.29727,-0.2015,-0.16038
15067,15219,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3,LQDPXODQFDUQPE-UHFFFAOYSA-N,-3.814,215.32249,-28.16982,401.84751,5.14187,-797.49876,-0.14071,-0.10771,-797.52987,-0.14671,-0.11037,1171.476251684,-3689.1062,-0.23536,-0.19532
15068,15220,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,LQENQYBGUBLKJT-UHFFFAOYSA-N,-1.878,288.71359,-55.03511,541.01608,6.284,-1325.5682,-0.18226,-0.15375,-1325.62586,-0.1753,-0.14528,2303.451274868,-4312.54329,-0.24486,-0.21186
15069,15221,c1cc(O)cc(c12)cc=3c(c2)=CNNC3O,LQFOFLYAUFRQIH-UHFFFAOYSA-N,-2.786,225.98169,-14.29515,418.048,5.27482,-968.63374,-0.16344,-0.12582,-968.64952,-0.16083,-0.12415,1279.776362958,-1022.98154,-0.12714,-0.09787
15070,15222,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,LTWGQJCHSOUSGF-UHFFFAOYSA-N,-0.745,267.65756,-46.24563,495.92545,5.91395,-1137.18712,-0.17511,-0.14271,-1137.23684,-0.17146,-0.13953,1860.389978191,-872.65827,-0.13229,-0.09746
15071,15223,c1c(N)cc(N)c(c12)cc=3c(c2)=CNNC3N,LURZPKMZOMPGCE-UHFFFAOYSA-N,-3.156,226.83386,-13.29762,420.52717,5.29517,-968.64528,-0.16509,-0.12639,-968.65956,-0.16272,-0.12489,1271.894832549,-947.82309,-0.13255,-0.10155
15072,15224,Oc1ccc(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,LVOHQKWMYQPDTH-UHFFFAOYSA-N,-2.524,219.3797,-37.49666,410.86817,5.2159,-797.49226,-0.13696,-0.09892,-797.53375,-0.14728,-0.10854,1137.854959854,-1137.22427,-0.15807,-0.12992
15073,15225,c1c(F)cc(F)c(c12)c(F)c=3c(c2)=CNNC3F,LVZFOHCQFOYDGD-UHFFFAOYSA-N,-3.262,232.23325,-31.25058,424.54515,5.32814,-793.22288,-0.11286,-0.08093,-793.25845,-0.12326,-0.09066,1302.973969358,-848.54428,-0.12532,-0.0845
15074,15226,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,LWOHWORZAPIJKT-UHFFFAOYSA-N,-3.013,292.01923,-40.17492,529.31233,6.18795,-1818.85466,-0.17726,-0.14136,-1818.90027,-0.16797,-0.13304,2136.620570464,-948.84797,-0.1452,-0.11977
15075,15227,c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,LXAGVASYPLFDPJ-UHFFFAOYSA-N,-1.166,215.69016,-36.85555,402.31866,5.14574,-797.48296,-0.13235,-0.09814,-797.52361,-0.14256,-0.10492,1157.055575316,-3065.69599,-0.21731,-0.18607
15076,15228,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,LXWDNWVJKXWFFM-UHFFFAOYSA-N,-0.848,361.54365,-50.44881,668.42411,7.32961,-3065.67034,-0.21974,-0.18374,-3065.72586,-0.20182,-0.16651,4065.286077937,-903.84271,-0.11202,-0.07402
15077,15229,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,LYIOQLZNEBWSIS-UHFFFAOYSA-N,-0.501,253.49451,-39.98555,465.38733,5.66333,-903.82953,-0.1042,-0.06901,-903.8755,-0.11699,-0.08156,1550.225737841,-1022.98212,-0.12976,-0.09985
15078,15230,Oc1c(O)cc(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,MAWDRNBONZYHOC-UHFFFAOYSA-N,-2.757,252.98683,-40.10447,464.27559,5.6542,-903.82803,-0.10655,-0.07173,-903.87409,-0.11827,-0.08415,1559.167011656,-737.94789,-0.11885,-0.08807
15079,15231,Oc1cc(O)c(O)c(c12)cc=3c(c2)=CNNC3O,MCULUSAPZZBFJY-UHFFFAOYSA-N,-2.59,295.60223,-60.64229,531.57925,6.20655,-1325.58989,-0.18444,-0.15301,-1325.65378,-0.18278,-0.14942,2272.632786281,-797.50913,-0.13622,-0.1005
15080,15232,c1c(O)cc(O)c(c12)c(O)c=3c(c2O)=CNNC3O,MENXJILZDHUANQ-UHFFFAOYSA-N,-2.574,215.31092,-13.76792,403.55217,5.15586,-770.33602,-0.15689,-0.11841,-770.351,-0.15767,-0.12062,1021.770580941,-1514.01469,-0.17718,-0.14777
15081,15233,c1cccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,MEUKVIZUJPJIDI-UHFFFAOYSA-N,-2.148,244.7029,-39.56928,451.73795,5.55131,-848.53212,-0.10885,-0.07569,-848.57784,-0.12003,-0.08761,1414.120525799,-869.49779,-0.15763,-0.11969
15082,15234,Nc1c(N)c(N)c(N)c(c12)cc=3c(c2)=CNNC3N,MHOQCJCPUINMSE-UHFFFAOYSA-N,-3.592,240.34402,-27.71643,447.63969,5.51768,-1195.43126,-0.16514,-0.12839,-1195.46417,-0.16537,-0.12615,1456.289189314,-848.53803,-0.10701,-0.07581
15083,15235,O=C(O)c(c1)ccc(c12)cc=3c(c2)=CNNC3C(=O)O,MICHJTBPCKAYKU-UHFFFAOYSA-N,-2.47,219.41023,-37.24667,410.96934,5.21673,-797.49135,-0.13584,-0.09935,-797.53204,-0.14541,-0.10926,1135.722730543,-760.42525,-0.1567,-0.12
15084,15236,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,MIHMHRODXIQIEK-UHFFFAOYSA-N,-0.929,316.16118,-62.25933,602.43502,6.78805,-1513.97985,-0.20181,-0.16673,-1514.04235,-0.19602,-0.15942,2723.403165862,-1325.62088,-0.16603,-0.13749
15085,15237,Nc1c(N)c(N)cc(c12)c(N)c=3c(c2N)=CNNC3N,MJWHIWZOFQDZOO-UHFFFAOYSA-N,-3.793,237.66753,-35.15352,437.44914,5.43404,-793.23245,-0.10953,-0.07715,-793.27266,-0.12039,-0.08952,1276.415167615,-968.65279,-0.16353,-0.12487
15086,15238,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3O,MKOUAMRBGJKSGM-UHFFFAOYSA-N,-3.006,249.25962,-37.7231,449.83719,5.53571,-903.81641,-0.10773,-0.07962,-903.85955,-0.11972,-0.08928,1571.997130195,-3065.70304,-0.21198,-0.17214
15087,15239,c1ccc(N)c(c12)cc=3c(c2)=C(N)NNC3N,MLCZDOHUZGCFNB-UHFFFAOYSA-N,-3.055,269.73675,-49.44264,502.81422,5.97048,-1137.19569,-0.17138,-0.13934,-1137.24852,-0.17175,-0.13607,1875.946985755,-2442.28198,-0.18863,-0.15683
15088,15240,Oc1cccc(c12)c(O)c=3c(c2)=CNNC3O,MMGDNXLAYYRSHY-UHFFFAOYSA-N,-2.596,250.37937,-34.44218,454.79523,5.5764,-948.81147,-0.16524,-0.1314,-948.84696,-0.16613,-0.13482,1456.037984608,-797.50806,-0.13724,-0.09765
15089,15241,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,MMZWSDMRYGADMZ-UHFFFAOYSA-N,-2.241,222.86363,-13.78918,410.32613,5.21145,-968.63072,-0.16364,-0.12774,-968.64601,-0.16239,-0.12655,1302.482842024,-869.50315,-0.1611,-0.12177
15090,15242,c1cccc(c12)c(F)c=3c(c2)=C(F)NNC3F,MNFLOBHHXKGVHW-UHFFFAOYSA-N,-2.954,220.94985,-33.27596,411.44002,5.22059,-872.65614,-0.13569,-0.10236,-872.69386,-0.14143,-0.10669,1300.251316835,-2442.29136,-0.1955,-0.16238
15091,15243,c1c(N)cc(N)c(c12)c(N)c=3c(c2N)=CNNC3N,MOJUGGZWELAYMC-UHFFFAOYSA-N,-3.79,272.38774,-50.87766,486.36001,5.83544,-1137.19967,-0.18284,-0.14527,-1137.25682,-0.17954,-0.13974,1851.696757788,-1166.95293,-0.16957,-0.13096
15092,15244,c1cccc(c12)c(C(=O)O)c=3c(c2)=CNNC3,MPBPKRRKADLUHB-UHFFFAOYSA-N,-2.576,212.19819,-25.89395,398.24239,5.11228,-722.33756,-0.13763,-0.10136,-722.36609,-0.14527,-0.10951,1034.776337477,-903.82784,-0.1148,-0.08295
15093,15245,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,MPXNZBLAHJZXAP-UHFFFAOYSA-N,-1.995,222.78553,-43.71378,414.88976,5.2489,-872.64522,-0.13261,-0.09572,-872.69298,-0.14405,-0.10662,1276.440946294,-1514.00788,-0.17668,-0.14498
15094,15246,c1c(F)c(F)cc(c12)cc=3c(c2F)=CNNC3F,MQBWFYABBSOARW-UHFFFAOYSA-N,-3.276,337.09911,-79.01266,613.02746,6.87498,-1702.38473,-0.19027,-0.15624,-1702.46766,-0.18373,-0.14488,3293.724672261,-1067.80317,-0.16619,-0.12791
15095,15247,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,MQDMALMBPYUDME-UHFFFAOYSA-N,-0.794,354.61264,-43.15917,610.62822,6.85529,-3065.67675,-0.22349,-0.1824,-3065.72482,-0.2087,-0.16757,4177.442085234,-2442.29766,-0.19796,-0.15874
15096,15248,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,MRXDNHMUUKMJDY-UHFFFAOYSA-N,-1.213,243.07097,-34.62533,438.8852,5.44583,-848.51554,-0.11592,-0.08474,-848.55628,-0.12899,-0.09157,1430.269187324,-1325.62756,-0.1611,-0.13498
15097,15249,c1c(O)c(O)cc(c12)cc=3c(c2)=CNNC3O,MTEISIYXDMCWSZ-UHFFFAOYSA-N,-2.537,254.23243,-42.24475,467.38504,5.67972,-948.82381,-0.17319,-0.13546,-948.87149,-0.17578,-0.13419,1423.300416147,-1325.61292,-0.16663,-0.13881
15098,15250,c1c(F)cc(F)c(c12)cc=3c(c2)=CNNC3F,MUANWAKPRSLHMK-UHFFFAOYSA-N,-3.037,385.53439,-65.47328,606.07846,6.81795,-3689.08772,-0.20304,-0.17319,-3689.17072,-0.18861,-0.14726,5501.957752578,-3065.70611,-0.19909,-0.16826
15099,15251,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,MUYPOFKSBXYUKR-UHFFFAOYSA-N,-1.097,227.4942,-14.19647,421.84672,5.306,-968.6439,-0.16407,-0.12696,-968.65941,-0.16142,-0.12567,1273.52833035,-1137.22437,-0.17749,-0.13992
15100,15252,Fc1c(F)c(F)cc(c12)c(F)c=3c(c2)=C(F)NNC3F,MVLNPZSERACWOG-UHFFFAOYSA-N,-3.817,235.75841,-34.55413,433.18115,5.39902,-793.2251,-0.11339,-0.07886,-793.26436,-0.12636,-0.0894,1280.630403028,-737.94441,-0.12798,-0.09043
15101,15253,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3,MVLSLZDXBDGBIZ-UHFFFAOYSA-N,-3.939,221.71281,-33.88365,411.92718,5.22459,-872.64594,-0.1314,-0.09298,-872.68573,-0.14286,-0.10386,1289.071387159,-968.65872,-0.16334,-0.12572
15102,15254,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,MVQMMXYUNJNVRG-UHFFFAOYSA-N,-2.192,213.62695,-12.90478,399.34285,5.12131,-770.33451,-0.15745,-0.11945,-770.34846,-0.15904,-0.12197,1031.023324671,-1067.7978,-0.16748,-0.12751
15103,15255,c1c(F)c(F)cc(c12)c(F)c=3c(c2F)=CNNC3F,MVZKOCPEUGKLQL-UHFFFAOYSA-N,-3.425,320.60683,-68.95706,571.08299,6.53075,-1513.99164,-0.17501,-0.14755,-1514.06314,-0.17348,-0.14171,2771.256767966,-793.23095,-0.11823,-0.08776
15104,15256,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,MWEWKEMDUPPGJA-UHFFFAOYSA-N,-1.083,211.76649,-22.59207,396.85689,5.10091,-722.34192,-0.13955,-0.10396,-722.36785,-0.14606,-0.10984,1041.30401478,-947.81735,-0.12731,-0.09515
15105,15257,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,MWGHZLDPBGVJJP-UHFFFAOYSA-N,-2.01,275.97859,-48.90181,494.72293,5.90408,-1137.21221,-0.18259,-0.14469,-1137.26397,-0.18439,-0.14429,1825.50963321,-793.24672,-0.11556,-0.07734
15106,15258,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,MXTVQMBCOOJRNK-UHFFFAOYSA-N,-1.989,226.02177,-22.99457,419.54238,5.28709,-760.41762,-0.15536,-0.12106,-760.44119,-0.15893,-0.12701,1104.222645564,-3065.70249,-0.18872,-0.16276
15107,15259,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,MYDDOHWTGYUJRF-UHFFFAOYSA-N,-0.853,334.41147,-75.98164,653.00347,7.20305,-1702.37955,-0.18853,-0.15704,-1702.45851,-0.17777,-0.14135,3271.906750708,-3689.12131,-0.22736,-0.19365
15108,15260,c1ccc(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,MYNXHIDFINCYRG-UHFFFAOYSA-N,-2.102,216.00631,-14.02924,405.22211,5.16956,-770.33427,-0.15478,-0.11677,-770.3496,-0.15587,-0.11927,1024.581929578,-797.51229,-0.14079,-0.10733
15109,15261,c1cc(N)c(N)c(c12)cc=3c(c2)=CNNC3N,MZCRCWUNOARFGO-UHFFFAOYSA-N,-3.322,381.17571,-64.36261,628.33789,7.00063,-3689.07777,-0.20976,-0.17742,-3689.15794,-0.19195,-0.14908,5442.414756704,-1325.5912,-0.18258,-0.15155
15110,15262,c1c(F)cc(F)c(c12)cc=3c(c2)=C(F)NNC3F,MZNKUCYMIKFWNN-UHFFFAOYSA-N,-3.128,250.80436,-41.70003,455.4141,5.58148,-948.81784,-0.16829,-0.13213,-948.86589,-0.17539,-0.13034,1464.935138734,-968.64693,-0.16322,-0.12558
15111,15263,Fc1c(F)c(F)cc(c12)c(F)c=3c(c2)=CNNC3F,NBDBVDMTZODIBU-UHFFFAOYSA-N,-3.554,223.24247,-33.11472,412.4398,5.2288,-947.81894,-0.1241,-0.08927,-947.85747,-0.13306,-0.0984,1453.957803907,-1137.20497,-0.17484,-0.14217
15112,15264,c1cc(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3,NBWQFPPOQUCIEC-UHFFFAOYSA-N,-3.389,228.07678,-32.40995,418.48297,5.27839,-737.92429,-0.12549,-0.08939,-737.962,-0.13663,-0.09717,1149.259661103,-968.65853,-0.16487,-0.12594
15113,15265,c1c(O)c(O)cc(c12)c(O)c=3c(c2O)=CNNC3O,NCGXRKYBHSXLSW-UHFFFAOYSA-N,-2.717,230.98584,-33.80179,428.89901,5.36387,-737.93318,-0.12353,-0.08311,-737.97134,-0.13648,-0.09433,1129.098076856,-797.50581,-0.13736,-0.09868
15114,15266,c1c(N)cc(N)c(c12)cc=3c(c2N)=CNNC3N,NFRLHYMIUBLVGK-UHFFFAOYSA-N,-3.512,233.46117,-12.90819,431.10784,5.382,-1067.77818,-0.16846,-0.12992,-1067.79204,-0.16285,-0.12591,1401.532122585,-793.23711,-0.11294,-0.08096
15115,15267,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,NGRTUCJZONXNDI-UHFFFAOYSA-N,-0.967,230.91888,-14.54392,425.0371,5.33218,-1067.78986,-0.1644,-0.12704,-1067.80614,-0.16113,-0.12437,1425.711064987,-1818.87308,-0.17708,-0.14076
15116,15268,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,NGYLAGBMZUPJND-UHFFFAOYSA-N,-0.866,226.78858,-45.51367,419.67279,5.28816,-947.80397,-0.12538,-0.09019,-947.85303,-0.13866,-0.10337,1422.859074615,-797.49578,-0.13231,-0.09783
15117,15269,c1ccc(O)c(c12)c(O)c=3c(c2)=CNNC3O,NHBAAXSPRVQZCK-UHFFFAOYSA-N,-2.628,238.85526,-37.96965,441.51504,5.46741,-793.2318,-0.11571,-0.08514,-793.27558,-0.12612,-0.09696,1274.983406824,-3065.70511,-0.21861,-0.18247
15118,15270,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3,NHQCMDLSVOHEOD-UHFFFAOYSA-N,-2.145,319.35869,-39.94213,557.44954,6.41886,-2442.26833,-0.20426,-0.16535,-2442.31365,-0.19268,-0.15163,3139.458374468,-903.84713,-0.10432,-0.06892
15119,15271,Fc1c(F)ccc(c12)cc=3c(c2F)=CNNC3F,NIDWXAHOUROSFO-UHFFFAOYSA-N,-3.277,228.48295,-38.80203,420.61067,5.29585,-1022.97316,-0.12095,-0.0878,-1023.0158,-0.13048,-0.09785,1585.529879448,-903.84429,-0.10664,-0.07177
15120,15272,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c=3c(c2)=CNNC3,NNEDUKZFNLZZMA-UHFFFAOYSA-N,-2.395,363.10833,-47.54139,646.00695,7.14563,-3065.68037,-0.22458,-0.18193,-3065.7328,-0.2091,-0.16615,4057.42022966,-1325.61359,-0.18496,-0.15169
15121,15273,c1c(F)cc(F)c(c12)cc=3c(c2F)=CNNC3F,NOOVLYFDSCGPFR-UHFFFAOYSA-N,-3.199,236.22629,-37.05444,434.26482,5.40791,-793.23187,-0.11696,-0.07921,-793.27363,-0.12919,-0.09106,1276.60244913,-770.34677,-0.15676,-0.11824
15122,15274,c1c(O)cc(O)c(c12)cc=3c(c2)=CNNC3O,NPHWLQWFIVMYQC-UHFFFAOYSA-N,-2.581,225.8235,-12.67031,417.74474,5.27233,-968.63752,-0.16381,-0.12633,-968.65112,-0.16111,-0.12454,1275.22174733,-848.54888,-0.10894,-0.07571
15123,15275,c1ccc(N)c(c12)c(N)c=3c(c2N)=CNNC3N,NPUIXIYZAXYDQJ-UHFFFAOYSA-N,-3.426,221.1782,-13.64566,412.16351,5.22653,-869.49125,-0.16031,-0.122,-869.50605,-0.15944,-0.12217,1141.765218181,-1195.445,-0.1653,-0.12765
15124,15276,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,NPYZGURPPAQLDT-UHFFFAOYSA-N,-1.512,347.66608,-66.49105,584.32838,6.63945,-3065.66859,-0.18616,-0.16121,-3065.75467,-0.17189,-0.13433,4249.564804414,-797.50465,-0.13578,-0.09928
15125,15277,c1cc(O)cc(c12)c(O)c=3c(c2O)=CNNC3,NQTUDSUAPRULQM-UHFFFAOYSA-N,-2.511,292.2806,-65.64488,535.70976,6.24045,-1325.59871,-0.16773,-0.14071,-1325.67297,-0.1635,-0.13172,2281.505372644,-1514.00775,-0.2011,-0.16583
15126,15278,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,NRAJKNAODFZYIX-UHFFFAOYSA-N,-0.857,226.33304,-30.47468,418.04242,5.27478,-737.92682,-0.12112,-0.08532,-737.96176,-0.13061,-0.09428,1159.241769828,-793.24769,-0.10945,-0.07728
15127,15279,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,NRJWIUTXQMCISB-UHFFFAOYSA-N,-3.272,227.57978,-31.40861,421.03197,5.29931,-737.92561,-0.12281,-0.08396,-737.96261,-0.13631,-0.09296,1149.375649822,-903.83191,-0.10786,-0.07963
15128,15280,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,NRUAGDADFQUMPW-UHFFFAOYSA-N,-3.356,358.08466,-48.63043,639.7372,7.09418,-3065.67582,-0.21007,-0.17716,-3065.73315,-0.19199,-0.15828,4067.420265776,-1137.21308,-0.17147,-0.13776
15129,15281,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,NTGJLCKUURXBOV-UHFFFAOYSA-N,-2.026,387.65341,-42.36863,641.33231,7.10727,-3689.08499,-0.23479,-0.19652,-3689.13196,-0.21657,-0.17809,5301.131256414,-948.82608,-0.16515,-0.13075
15130,15282,Fc1cccc(c12)cc=3c(c2)=CNNC3F,NUEXHSGHAOBQGP-UHFFFAOYSA-N,-2.815,216.84547,-30.95339,404.64506,5.16483,-797.49836,-0.13266,-0.09528,-797.5317,-0.14275,-0.1059,1162.745304973,-968.6434,-0.16332,-0.12749
15131,15283,Nc1c(N)ccc(c12)c(N)c=3c(c2)=C(N)NNC3N,NVNRLTQSQXNKKO-UHFFFAOYSA-N,-3.518,238.56509,-39.16693,439.27668,5.44904,-793.22476,-0.12168,-0.08519,-793.2697,-0.13404,-0.09757,1269.172662693,-872.67126,-0.13557,-0.10215
15132,15284,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,NVSMOYXBMGDTCX-UHFFFAOYSA-N,-2.21,228.45257,-30.96326,423.05013,5.31587,-737.92554,-0.11643,-0.08231,-737.96046,-0.12704,-0.09298,1148.319794191,-1137.21966,-0.18249,-0.14466
15133,15285,Oc1cc(O)cc(c12)cc=3c(c2)=CNNC3O,NXRUEHTXCJPUOK-UHFFFAOYSA-N,-2.573,229.22465,-26.77978,426.75964,5.34632,-760.42376,-0.15746,-0.11969,-760.45268,-0.15886,-0.12155,1078.664442731,-722.34856,-0.13756,-0.10129
15134,15286,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,NXSOOMQQMUEODS-UHFFFAOYSA-N,-2.139,225.09854,-42.45609,420.93906,5.29855,-872.64993,-0.12914,-0.09492,-872.69748,-0.1392,-0.1059,1264.686037227,-872.66082,-0.1326,-0.0955
15135,15287,c1cc(N)cc(c12)c(N)c=3c(c2)=C(N)NNC3N,NYCKUWAJQMUOOI-UHFFFAOYSA-N,-3.243,208.23426,-22.30285,392.50581,5.0652,-647.1797,-0.14335,-0.10331,-647.20441,-0.15135,-0.11041,907.44675129,-1702.41356,-0.18954,-0.15522
15136,15288,Nc1c(N)cc(N)c(c12)c(N)c=3c(c2N)=CNNC3N,NZPVWYKUYAYQHH-UHFFFAOYSA-N,-3.875,225.8372,-14.11715,418.05403,5.27487,-968.64078,-0.16254,-0.1248,-968.65638,-0.16085,-0.1243,1288.904484765,-3065.71051,-0.22248,-0.18125
15137,15289,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,OABSZMPQSCZMPE-UHFFFAOYSA-N,-2.503,270.08772,-44.43901,482.72846,5.80564,-1137.20264,-0.17132,-0.14931,-1137.24816,-0.17782,-0.15178,1911.880813265,-848.53025,-0.11614,-0.08443
15138,15290,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3,OAHIFWZWJRMQCU-UHFFFAOYSA-N,-2.822,331.87011,-53.04858,584.39388,6.63999,-2442.27198,-0.20112,-0.16136,-2442.33453,-0.18726,-0.14277,2999.830780419,-948.83904,-0.17302,-0.13503
15139,15291,Fc1ccc(F)c(c12)c(F)c=3c(c2F)=CNNC3,OBEOBTFWSGUCHF-UHFFFAOYSA-N,-2.851,232.18576,-30.29055,424.65351,5.32903,-793.22911,-0.11953,-0.08136,-793.26365,-0.1294,-0.09084,1303.331611237,-3689.12563,-0.20208,-0.17216
15140,15292,c1ccc(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,OBPXPXJXVDFROC-UHFFFAOYSA-N,-2.537,223.28643,-32.85067,412.16577,5.22655,-947.81068,-0.12779,-0.09097,-947.84999,-0.13781,-0.09971,1442.262828538,-968.65792,-0.16394,-0.12674
15141,15293,c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,ODRDNZQJGYELSK-UHFFFAOYSA-N,-2.445,229.03532,-16.19819,420.39611,5.29409,-1067.77893,-0.1651,-0.12671,-1067.79737,-0.16282,-0.12179,1434.502634418,-793.24066,-0.11371,-0.07873
15142,15294,c1cccc(c12)cc=3c(c2O)=CNNC3O,OEMANYYJGZWTOJ-UHFFFAOYSA-N,-2.539,214.33562,-29.00143,403.23665,5.15327,-722.33924,-0.13975,-0.10242,-722.37125,-0.14767,-0.10985,1012.461000821,-872.65947,-0.13153,-0.09263
15143,15295,c1c(O)cc(O)c(c12)cc=3c(c2O)=CNNC3O,OENNDKLDPBWZEY-UHFFFAOYSA-N,-2.616,291.62386,-56.88865,544.36148,6.31145,-1325.5791,-0.17733,-0.14703,-1325.63768,-0.17749,-0.14741,2328.863836528,-770.34438,-0.15726,-0.11927
15144,15296,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,OFCGOBXLCLNIKI-UHFFFAOYSA-N,-1.822,237.33933,-14.42219,435.0887,5.41467,-1166.9402,-0.16831,-0.13019,-1166.95626,-0.16262,-0.12559,1556.958351653,-1514.01692,-0.17437,-0.14659
15145,15297,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,OFCGRZZHNCVEBA-UHFFFAOYSA-N,-0.988,227.09203,-13.94252,421.03024,5.2993,-968.63662,-0.16315,-0.12384,-968.65193,-0.1601,-0.12181,1268.441096324,-722.35229,-0.13967,-0.10374
15146,15298,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3,OFIZSKYUVQHXBA-UHFFFAOYSA-N,-3.807,217.57011,-15.12718,403.15881,5.15263,-869.48366,-0.15758,-0.11848,-869.50094,-0.15908,-0.11831,1170.079861115,-1137.23128,-0.18215,-0.14418
15147,15299,c1cc(C(=O)O)cc(c12)cc=3c(c2)=CNNC3C(=O)O,OGHLLOGCCOJKIE-UHFFFAOYSA-N,-2.55,212.44482,-12.15045,396.13798,5.09501,-770.33241,-0.15578,-0.1189,-770.34567,-0.15828,-0.1219,1041.763611601,-760.42789,-0.15516,-0.12088
15148,15300,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,OIKJTWBQNFVALI-UHFFFAOYSA-N,-0.638,418.86657,-58.82204,640.47939,7.10027,-4312.47358,-0.20789,-0.17798,-4312.54641,-0.19301,-0.15707,6752.421222127,-1702.40814,-0.18777,-0.15606
15149,15301,Fc1ccc(F)c(c12)cc=3c(c2)=C(F)NNC3F,OIQAHOXAGJUJKO-UHFFFAOYSA-N,-3.104,221.73214,-14.10984,413.55209,5.23793,-869.48973,-0.1595,-0.12188,-869.50519,-0.15865,-0.12248,1146.085146627,-770.34561,-0.15476,-0.11671
15150,15302,c1c(N)cc(N)c(c12)c(N)c=3c(c2)=CNNC3N,OJXHCHGXCBVJLB-UHFFFAOYSA-N,-3.494,327.89978,-68.92333,608.53842,6.83814,-1702.34162,-0.20172,-0.16896,-1702.41266,-0.19448,-0.16063,3336.833014786,-3689.1153,-0.20823,-0.17653
15151,15303,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3,OOLFRZNGTJWDKH-UHFFFAOYSA-N,-2.544,225.95956,-13.68048,424.35512,5.32658,-968.63599,-0.16348,-0.12494,-968.65094,-0.16154,-0.12328,1279.190165368,-948.83341,-0.16881,-0.1303
15152,15304,Fc1cccc(c12)c(F)c=3c(c2)=CNNC3,OOXRCVCJIUHVIR-UHFFFAOYSA-N,-2.796,387.92569,-69.24676,644.39699,7.13242,-3689.07543,-0.21148,-0.18039,-3689.15977,-0.19375,-0.15047,5388.823564431,-947.83325,-0.12422,-0.08915
15153,15305,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,OOYDXOHLYNRXHH-UHFFFAOYSA-N,-2.17,224.92583,-38.90017,415.40838,5.25316,-947.80815,-0.12393,-0.09376,-947.84981,-0.13586,-0.10356,1435.429181304,-737.93793,-0.12554,-0.08922
15154,15306,c1cccc(c12)c(O)c=3c(c2)=CNNC3O,ORDAGZGLAVFSCV-UHFFFAOYSA-N,-2.579,316.42255,-34.24164,562.30913,6.45874,-2442.27328,-0.21072,-0.16968,-2442.31099,-0.2008,-0.15943,3186.613143805,-737.94811,-0.12404,-0.08293
15155,15307,c1cc(C(=O)O)cc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,OSRAMJIZWGPVPQ-UHFFFAOYSA-N,-2.434,214.86851,-15.15878,402.51171,5.14732,-770.33602,-0.15354,-0.11447,-770.35305,-0.1556,-0.11494,1019.592117536,-1067.79301,-0.16806,-0.12946
15156,15308,c1ccc(C(=O)O)c(c12)cc=3c(c2)=CNNC3,OTDSPSLTNMEPTG-UHFFFAOYSA-N,-2.766,324.21527,-43.43821,559.33599,6.43434,-2442.27146,-0.20477,-0.16917,-2442.32412,-0.19128,-0.15115,3128.974349426,-1067.80496,-0.16418,-0.1266
15157,15309,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,OTNVQPPPRAXLNR-UHFFFAOYSA-N,-1.839,229.41889,-14.79898,426.45549,5.34382,-968.64011,-0.16261,-0.1243,-968.65628,-0.15847,-0.12172,1250.673007396,-947.81882,-0.12538,-0.09013
15158,15310,c1cccc(c12)cc=3c(c2)=C(F)NNC3F,OUFBBBCHPLLMOR-UHFFFAOYSA-N,-2.599,216.87469,-36.16823,404.79984,5.1661,-797.49363,-0.13258,-0.09356,-797.53334,-0.14486,-0.10189,1152.96719337,-793.24655,-0.11586,-0.08527
15159,15311,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,OUKDQQHBQZIDGD-UHFFFAOYSA-N,-0.788,272.45128,-54.35913,484.5765,5.82081,-1137.22137,-0.14893,-0.12443,-1137.28123,-0.15331,-0.12372,1840.627320353,-2442.29246,-0.20394,-0.16453
15160,15312,c1ccc(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,OVCQSTWJXPDJFQ-UHFFFAOYSA-N,-2.508,365.09631,-54.37092,611.36425,6.86133,-3065.67708,-0.21437,-0.17981,-3065.74089,-0.19774,-0.1601,4107.538386155,-1022.9888,-0.12097,-0.0877
15161,15313,c1ccc(O)c(c12)c(O)c=3c(c2O)=C(O)NNC3O,OVULXMIQSLOSFE-UHFFFAOYSA-N,-2.645,249.7066,-38.46048,455.28213,5.5804,-948.81021,-0.17264,-0.1379,-948.85171,-0.16691,-0.13187,1428.708745491,-3065.71312,-0.22364,-0.18085
15162,15314,Nc1c(N)ccc(c12)c(N)c=3c(c2)=CNNC3,OYWVXKJWROXHDZ-UHFFFAOYSA-N,-3.451,347.71161,-56.82967,583.30824,6.63108,-3065.66432,-0.20002,-0.17032,-3065.73397,-0.18721,-0.1452,4329.037924454,-793.2461,-0.11702,-0.0792
15163,15315,c1c(N)c(N)cc(c12)cc=3c(c2)=CNNC3N,PAEUHGPFTZJIEG-UHFFFAOYSA-N,-3.365,236.87732,-13.50194,433.71369,5.40339,-1166.92443,-0.17086,-0.13107,-1166.9392,-0.16491,-0.12605,1563.166032507,-968.64909,-0.16356,-0.12609
15164,15316,Fc1c(F)c(F)c(F)c(c12)cc=3c(c2)=CNNC3F,PAHCVANJFNYEKF-UHFFFAOYSA-N,-3.514,243.62748,-37.81662,441.81416,5.46987,-948.79815,-0.16221,-0.12882,-948.83923,-0.16578,-0.12968,1515.126912119,-869.50274,-0.16016,-0.12178
15165,15317,c1cc(F)cc(c12)c(F)c=3c(c2F)=C(F)NNC3F,PAXPVWGHWIYWEM-UHFFFAOYSA-N,-3.666,220.9182,-36.8002,410.90028,5.21616,-872.64772,-0.12867,-0.09748,-872.68862,-0.13758,-0.10498,1290.697330978,-3065.7018,-0.18524,-0.16065
15166,15318,Oc1cc(O)c(O)c(c12)cc=3c(c2O)=CNNC3O,PAYABPNYGFUCMS-UHFFFAOYSA-N,-2.726,272.56169,-51.73832,492.67152,5.88724,-1137.20052,-0.18318,-0.14579,-1137.25826,-0.18041,-0.13911,1828.126486176,-1325.62102,-0.16756,-0.14022
15167,15319,Nc1ccc(N)c(c12)cc=3c(c2)=C(N)NNC3N,PBAWDKKHHXAWLY-UHFFFAOYSA-N,-2.886,210.26438,-24.8706,393.85414,5.07627,-722.32912,-0.13806,-0.10498,-722.35694,-0.14596,-0.11272,1043.179204021,-737.94019,-0.1211,-0.08523
15168,15320,O=S(=O)(O)c1cccc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,PDKUUMQJLUUYIO-UHFFFAOYSA-N,-1.221,233.51611,-43.24761,428.3919,5.35971,-1098.13071,-0.11869,-0.08395,-1098.17749,-0.1289,-0.09433,1725.414879308,-737.93924,-0.12312,-0.08377
15169,15321,c1cc(O)c(O)c(c12)c(O)c=3c(c2O)=C(O)NNC3O,PDWZCCYXOYWRHP-UHFFFAOYSA-N,-2.966,218.04868,-27.38276,405.34016,5.17053,-682.62541,-0.13183,-0.0941,-682.65732,-0.14163,-0.10083,1033.427235767,-3065.70965,-0.20924,-0.17583
15170,15322,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,PDXWVWJEHNVKBZ-UHFFFAOYSA-N,-1.01,235.3321,-32.23389,431.45739,5.38487,-793.21911,-0.12266,-0.08712,-793.25688,-0.13422,-0.09612,1283.69730124,-3689.12489,-0.2334,-0.19507
15171,15323,Nc1cc(N)cc(c12)cc=3c(c2N)=CNNC3N,PFPANLIKDBCGHS-UHFFFAOYSA-N,-3.508,226.51508,-14.91252,420.34011,5.29363,-968.64124,-0.16126,-0.12318,-968.65813,-0.15859,-0.12081,1274.351243991,-797.5113,-0.13265,-0.09524
15172,15324,c1c(F)c(F)cc(c12)c(F)c=3c(c2F)=CNNC3,PGSMVECVJYNKFT-UHFFFAOYSA-N,-2.962,270.61011,-45.15342,495.35384,5.90926,-1137.1885,-0.17036,-0.14162,-1137.23633,-0.16677,-0.14196,1850.33315257,-793.24035,-0.12172,-0.085
15173,15325,c1c(F)ccc(c12)cc=3c(c2F)=CNNC3F,PHOUMGUSJQVJBV-UHFFFAOYSA-N,-3.027,221.33702,-15.10763,412.5185,5.22944,-869.48472,-0.15761,-0.11796,-869.50157,-0.15699,-0.11655,1136.781448417,-737.93963,-0.11633,-0.08232
15174,15326,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,PISALXMLFLLRAS-UHFFFAOYSA-N,-0.961,355.625,-43.15447,579.06443,6.59625,-3065.66063,-0.22494,-0.18516,-3065.7091,-0.21031,-0.17063,4267.49972068,-760.43386,-0.1574,-0.11932
15175,15327,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,PKOZULMJUCAWIQ-UHFFFAOYSA-N,-1.982,315.67478,-70.83529,561.18453,6.44951,-1513.96332,-0.19045,-0.15922,-1514.03878,-0.19137,-0.1558,2824.337995151,-872.66359,-0.12948,-0.09502
15176,15328,Nc1cccc(c12)c(N)c=3c(c2)=CNNC3N,PNCUXNJXUBSVIE-UHFFFAOYSA-N,-3.047,291.22367,-62.79704,539.01452,6.26757,-1325.60446,-0.16653,-0.1377,-1325.67253,-0.16784,-0.13098,2310.935496471,-647.18895,-0.14365,-0.10292
15177,15329,c1c(N)cc(N)c(c12)c(N)c=3c(c2)=CNNC3,POIXHOZWJFNRNH-UHFFFAOYSA-N,-3.42,242.40688,-36.9893,441.3828,5.46633,-848.52883,-0.11365,-0.07601,-848.57079,-0.12544,-0.08831,1424.941257324,-968.65438,-0.16233,-0.1245
15178,15330,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,POJTXOOHYKEHQU-UHFFFAOYSA-N,-0.941,220.93894,-41.27419,410.51723,5.21302,-872.63894,-0.13086,-0.09478,-872.68417,-0.14101,-0.10275,1281.396655703,-1137.22148,-0.17146,-0.14837
15179,15331,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,PPPHRWLINSZFGG-UHFFFAOYSA-N,-0.849,231.10518,-14.20083,430.9917,5.38105,-1067.7827,-0.16743,-0.12943,-1067.79834,-0.1636,-0.12615,1422.278416463,-2442.29607,-0.20079,-0.16033
15180,15332,Oc1cccc(c12)cc=3c(c2O)=CNNC3O,PTASKDLDXPYWKR-UHFFFAOYSA-N,-2.529,347.84586,-62.66697,612.33389,6.86929,-3065.66301,-0.17881,-0.15702,-3065.74421,-0.16383,-0.13401,4189.853525564,-793.24277,-0.11958,-0.08123
15181,15333,Nc1cc(N)c(N)c(c12)cc=3c(c2)=CNNC3N,PTJXQYWYEDDUER-UHFFFAOYSA-N,-3.392,275.15302,-45.53506,499.40257,5.94248,-1137.21231,-0.18272,-0.14856,-1137.2597,-0.18634,-0.1504,1851.194828274,-947.82612,-0.12785,-0.09068
15182,15334,c1cc(N)cc(c12)c(N)c=3c(c2)=CNNC3N,PTKKUQKWTHMPKG-UHFFFAOYSA-N,-3.191,235.04947,-14.72694,429.24561,5.36672,-1166.93077,-0.1701,-0.13239,-1166.94711,-0.16602,-0.12764,1576.934298104,-1067.7936,-0.16505,-0.12577
15183,15335,c1cc(C(=O)O)cc(c12)cc=3c(c2)=CNNC3,PTMKNZXLLGTCLR-UHFFFAOYSA-N,-3.097,229.07291,-14.86673,420.76743,5.29714,-1067.78387,-0.16428,-0.12689,-1067.8007,-0.16187,-0.12498,1445.500478484,-722.34943,-0.14011,-0.10217
15184,15336,c1c(O)cc(O)c(c12)cc=3c(c2)=C(O)NNC3O,PTMXGQFBCUZNED-UHFFFAOYSA-N,-2.508,233.93765,-42.55358,432.47216,5.3932,-1022.96134,-0.12909,-0.09517,-1023.0095,-0.13758,-0.10486,1543.348436081,-1325.60002,-0.17701,-0.14641
15185,15337,c1ccc(O)c(c12)cc=3c(c2)=CNNC3,PUILYUFBHNJMTD-UHFFFAOYSA-N,-2.604,246.19574,-31.56508,455.42285,5.58155,-948.80518,-0.16301,-0.13179,-948.83689,-0.16636,-0.13744,1471.574823607,-1166.95479,-0.168,-0.12978
15186,15338,Fc1cccc(c12)c(F)c=3c(c2)=C(F)NNC3F,PUUNGVUOKLFHAT-UHFFFAOYSA-N,-3.33,231.65524,-13.88109,426.50765,5.34425,-1067.78682,-0.16805,-0.13068,-1067.80192,-0.16389,-0.1274,1415.816436625,-968.64952,-0.16318,-0.12335
15187,15339,c1cccc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,PWEQCDPTUANTSP-UHFFFAOYSA-N,-2.182,335.64597,-79.19323,623.49232,6.96086,-1702.37356,-0.18665,-0.15611,-1702.45644,-0.17954,-0.14123,3326.909950604,-869.49541,-0.15757,-0.11796
15188,15340,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,PWQANKZEMKAOAT-UHFFFAOYSA-N,-1.046,222.53312,-38.17375,414.72396,5.24754,-872.65268,-0.13252,-0.09763,-872.69472,-0.1419,-0.10601,1280.855907215,-770.34202,-0.15568,-0.1188
15189,15341,Nc1cccc(c12)c(N)c=3c(c2N)=CNNC3N,PWTYTYQJTCVLFZ-UHFFFAOYSA-N,-3.435,235.75727,-34.48721,433.17343,5.39895,-793.23424,-0.11311,-0.07873,-793.2743,-0.12282,-0.0899,1290.156284337,-4312.51752,-0.20673,-0.17683
15190,15342,c1cc(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3O,PXBYELPODOJFHV-UHFFFAOYSA-N,-2.628,282.12457,-26.70583,521.68155,6.12532,-1818.86731,-0.18476,-0.14853,-1818.89667,-0.16966,-0.1367,2173.358131934,-869.50253,-0.15938,-0.12168
15191,15343,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3,PXFTWMSLEJJXLB-UHFFFAOYSA-N,-3.287,294.16941,-66.37122,517.72436,6.09285,-1325.60048,-0.16092,-0.13464,-1325.67554,-0.15856,-0.12449,2264.534846989,-1702.37176,-0.20111,-0.16814
15192,15344,c1c(O)ccc(c12)cc=3c(c2)=CNNC3O,PXVLWQUHPXIIIE-UHFFFAOYSA-N,-2.786,361.42008,-90.78305,597.07547,6.74406,-1890.73041,-0.18562,-0.15585,-1890.82788,-0.18004,-0.14362,3971.051885036,-968.64906,-0.16356,-0.12427
15193,15345,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,QAVSHUKCNCPUJN-UHFFFAOYSA-N,-2.097,225.31059,-33.18081,415.57976,5.25457,-947.80506,-0.13281,-0.09318,-947.84293,-0.14169,-0.1013,1426.453861199,-3689.11278,-0.21032,-0.17897
15194,15346,c1c(F)c(F)cc(c12)c(F)c=3c(c2F)=C(F)NNC3F,QELUIFNHSDXGGV-UHFFFAOYSA-N,-3.731,235.19423,-30.99357,431.73408,5.38714,-793.23201,-0.11177,-0.07696,-793.26795,-0.12143,-0.08733,1294.211960317,-947.82249,-0.12387,-0.09365
15195,15347,c1c(F)c(F)cc(c12)c(F)c=3c(c2)=CNNC3F,QEOCREHJBNPROK-UHFFFAOYSA-N,-3.444,225.2494,-14.64112,416.70696,5.26382,-968.64028,-0.1604,-0.12274,-968.65702,-0.15864,-0.12089,1285.986360622,-2442.29779,-0.2102,-0.16887
15196,15348,c1ccc(F)c(c12)c(F)c=3c(c2F)=CNNC3,QGYYMFJPWBSLNJ-UHFFFAOYSA-N,-2.571,248.88488,-31.2565,455.85637,5.58511,-948.80756,-0.15848,-0.13464,-948.83826,-0.16189,-0.14195,1450.338512658,-770.34618,-0.15396,-0.11369
15197,15349,c1cccc(c12)c(F)c=3c(c2F)=CNNC3,QHMGHJGMLOQBBN-UHFFFAOYSA-N,-2.789,235.00912,-35.67703,431.28006,5.38342,-793.22898,-0.11713,-0.08131,-793.26943,-0.12841,-0.0927,1286.624879489,-2442.29536,-0.20414,-0.16826
15198,15350,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,QHPCGOHNJZPRCV-UHFFFAOYSA-N,-0.629,248.35967,-30.01427,452.02763,5.55369,-1195.44794,-0.17197,-0.13155,-1195.485,-0.17215,-0.12523,1423.885304076,-968.65294,-0.16258,-0.12415
15199,15351,c1ccc(F)c(c12)cc=3c(c2)=C(F)NNC3F,QIBOCXJBMIAXRX-UHFFFAOYSA-N,-3.071,333.66689,-70.31619,616.2848,6.90171,-1702.38464,-0.18503,-0.15431,-1702.45662,-0.17406,-0.1387,3257.323935194,-797.50673,-0.13324,-0.09292
15200,15352,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,QIIQDOZKIZWQOY-UHFFFAOYSA-N,-1.884,220.667,-14.24451,411.33779,5.21975,-869.48749,-0.15922,-0.12099,-869.50338,-0.15829,-0.12107,1147.943145657,-1137.23945,-0.14843,-0.12319
15201,15353,Fc1c(F)ccc(c12)c(F)c=3c(c2)=CNNC3F,QKUONTFYGXFHRN-UHFFFAOYSA-N,-3.399,244.10577,-35.45176,445.21658,5.49779,-848.52271,-0.11195,-0.07709,-848.56293,-0.12466,-0.08834,1413.195867434,-3065.71035,-0.21346,-0.17842
15202,15354,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,QMQBTMNUJYIYFV-UHFFFAOYSA-N,-0.729,228.35686,-31.75605,422.91286,5.31475,-737.92556,-0.11449,-0.08065,-737.96087,-0.12679,-0.09166,1146.718468512,-948.82567,-0.17245,-0.13713
15203,15355,Oc1c(O)ccc(c12)c(O)c=3c(c2O)=CNNC3O,QNBNZWLASKAYOH-UHFFFAOYSA-N,-2.626,220.53587,-15.05923,410.89967,5.21616,-869.49042,-0.15951,-0.11966,-869.50743,-0.1593,-0.11831,1144.006270063,-3065.69687,-0.19911,-0.1691
15204,15356,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,QNNAITXYUFDUPR-UHFFFAOYSA-N,-1.048,228.20148,-31.48669,425.2633,5.33404,-760.42821,-0.16404,-0.12394,-760.46593,-0.17045,-0.12373,1109.736233657,-1166.93958,-0.17049,-0.13055
15205,15357,c1c(F)ccc(c12)c(F)c=3c(c2)=CNNC3,QQCCHRWZKGWXSS-UHFFFAOYSA-N,-2.942,278.65348,-47.54213,504.3634,5.98319,-1137.21668,-0.18628,-0.15427,-1137.26623,-0.18739,-0.15165,1806.962428459,-948.81208,-0.16262,-0.12774
15206,15358,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,QQJUCQUBLNWITB-UHFFFAOYSA-N,-1.082,387.6781,-65.70488,601.33239,6.779,-3689.05627,-0.1959,-0.16995,-3689.14231,-0.18112,-0.14488,5525.221873144,-872.66138,-0.12851,-0.09726
15207,15359,c1c(F)c(F)cc(c12)cc=3c(c2)=C(F)NNC3F,QRUJGTDXQIUFBX-UHFFFAOYSA-N,-3.176,223.11014,-36.25874,416.10852,5.25891,-872.6548,-0.13097,-0.09611,-872.69576,-0.13829,-0.10415,1280.513774822,-1137.22062,-0.18281,-0.1452
15208,15360,c1c(O)cc(O)c(c12)c(O)c=3c(c2)=CNNC3,QSBIWNHGGHENME-UHFFFAOYSA-N,-2.565,232.29089,-14.65238,428.05831,5.35698,-1067.7817,-0.16482,-0.12614,-1067.7982,-0.15977,-0.12188,1408.739534345,-722.33896,-0.13807,-0.10503
15209,15361,O=C(O)c1ccc(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,QSWDVFQGESYFRV-UHFFFAOYSA-N,-2.464,231.59914,-31.2164,429.92836,5.37232,-793.21406,-0.11551,-0.086,-793.24961,-0.12715,-0.0953,1301.997962811,-1098.14693,-0.11865,-0.08365
15210,15362,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,QTNGFTPFLOLXJU-UHFFFAOYSA-N,-0.863,288.78274,-58.0501,560.8615,6.44686,-1325.58174,-0.1912,-0.15528,-1325.64285,-0.18771,-0.15059,2318.823532482,-682.63734,-0.13217,-0.09361
15211,15363,O=C(O)c(c1)c(C(=O)O)cc(c12)cc=3c(c2)=CNNC3,QVWMLJXMXPHGPO-UHFFFAOYSA-N,-2.893,227.56128,-27.81405,420.99025,5.29897,-737.9338,-0.11606,-0.08347,-737.96589,-0.12404,-0.09342,1162.357856719,-793.23314,-0.12283,-0.08683
15212,15364,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,QWYIOEOJXZWXME-UHFFFAOYSA-N,-0.909,251.01685,-40.47535,459.60535,5.61588,-948.82189,-0.16977,-0.13282,-948.86677,-0.17518,-0.13332,1447.922952525,-968.65408,-0.16104,-0.12273
15213,15365,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3F,QXYSRLXTFSBVJH-UHFFFAOYSA-N,-3.662,306.41866,-64.3291,540.97708,6.28368,-1513.94297,-0.18348,-0.16105,-1514.0083,-0.17954,-0.1595,2864.513985733,-1137.20762,-0.17001,-0.14108
15214,15366,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,QYSJFBFPGMGOSC-UHFFFAOYSA-N,-2.631,315.62237,-72.59982,553.72994,6.38834,-1513.95849,-0.18804,-0.1586,-1514.0357,-0.18716,-0.1512,2821.56779845,-869.49599,-0.15793,-0.11731
15215,15367,c1cc(O)cc(c12)c(O)c=3c(c2O)=CNNC3O,QZLOMOMKCNUOSB-UHFFFAOYSA-N,-2.639,327.74124,-50.68498,588.42376,6.67306,-2442.2546,-0.19146,-0.15725,-2442.31312,-0.17881,-0.14763,3060.217845103,-3065.6929,-0.22383,-0.18409
15216,15368,O=C(O)c1c(C(=O)O)ccc(c12)cc=3c(c2)=CNNC3C(=O)O,QZUFURKSFGWHDI-UHFFFAOYSA-N,-2.447,217.49874,-30.92192,406.94078,5.18367,-797.49664,-0.13596,-0.10101,-797.53082,-0.14306,-0.1077,1152.141398119,-1513.98904,-0.19001,-0.15827
15217,15369,c1cccc(c12)c(O)c=3c(c2O)=CNNC3,QZVNLQGNZRBCKM-UHFFFAOYSA-N,-2.73,306.48525,-61.6409,581.34352,6.61495,-1513.94764,-0.18842,-0.16162,-1514.00925,-0.18081,-0.15618,2833.565379173,-1325.62585,-0.16644,-0.13704
15218,15370,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=C(O)NNC3O,RCIACYRLPCCRIO-UHFFFAOYSA-N,-3.011,379.61817,-54.89176,668.1694,7.32752,-3689.08887,-0.20401,-0.17518,-3689.15609,-0.1854,-0.14641,5330.206279258,-848.54397,-0.11354,-0.07593
15219,15371,Nc1cccc(c12)c(N)c=3c(c2)=CNNC3,RFCUVWLFBFQLEA-UHFFFAOYSA-N,-3.221,312.97153,-63.71697,566.62714,6.49418,-1513.99259,-0.18193,-0.15291,-1514.06036,-0.17854,-0.14214,2836.31955626,-872.6525,-0.1308,-0.09444
15220,15372,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3,RFDRXIKUEQYLDS-UHFFFAOYSA-N,-3.352,218.90163,-35.17284,409.55713,5.20514,-797.49116,-0.13724,-0.09937,-797.53023,-0.14752,-0.11051,1148.462674643,-1067.79742,-0.16722,-0.12891
15221,15373,Fc1cc(F)cc(c12)cc=3c(c2F)=CNNC3F,RFYNCTVTDLFTNQ-UHFFFAOYSA-N,-3.191,235.22089,-16.04301,429.79854,5.37126,-1166.93018,-0.16777,-0.13075,-1166.94868,-0.16305,-0.12528,1576.339384473,-3065.69552,-0.17811,-0.15627
15222,15374,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3,RGQQVWQHLTVJEE-UHFFFAOYSA-N,-2.359,237.55843,-14.76945,441.41714,5.46661,-1166.9381,-0.16992,-0.13273,-1166.95442,-0.16442,-0.12804,1559.387718531,-1137.23212,-0.18254,-0.14755
15223,15375,c1c(F)c(F)cc(c12)c(F)c=3c(c2)=CNNC3,RHIQFKWYJQQVPD-UHFFFAOYSA-N,-2.847,260.02409,-40.82565,475.76155,5.74847,-959.12506,-0.10415,-0.06773,-959.17137,-0.11648,-0.07987,1709.789700894,-1166.94604,-0.16992,-0.13167
15224,15376,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,RHNZOOYQEMPNQL-UHFFFAOYSA-N,-0.993,228.10591,-13.67989,423.54538,5.31994,-968.63278,-0.16432,-0.12518,-968.6476,-0.16037,-0.12287,1261.638488597,-1067.79921,-0.16399,-0.12641
15225,15377,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,RKMUHZNSAXMHPM-UHFFFAOYSA-N,-1.926,231.83536,-34.09821,430.64315,5.37819,-737.93314,-0.11105,-0.0817,-737.97038,-0.12302,-0.09434,1133.491295168,-1022.97714,-0.1291,-0.09501
15226,15378,O=C(O)c(c1)ccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,RNDJLEWSIXQVHT-UHFFFAOYSA-N,-1.987,230.421,-15.35337,423.95238,5.32328,-1067.78954,-0.16399,-0.12604,-1067.80716,-0.16058,-0.12217,1425.255169448,-948.81899,-0.16288,-0.13161
15227,15379,Nc1cc(N)cc(c12)c(N)c=3c(c2N)=CNNC3N,ROKGIZIQMVGLIX-UHFFFAOYSA-N,-3.796,295.06934,-58.77563,549.08043,6.35018,-1325.61865,-0.1713,-0.1407,-1325.68063,-0.16988,-0.1339,2287.66853594,-1067.80114,-0.16774,-0.13032
15228,15380,c1c(O)c(O)cc(c12)c(O)c=3c(c2O)=CNNC3,RONZUGSHFISMSB-UHFFFAOYSA-N,-2.753,290.96216,-58.0754,553.94966,6.39014,-1325.58711,-0.18179,-0.14895,-1325.64833,-0.18577,-0.14992,2325.860243365,-1702.40259,-0.18584,-0.15495
15229,15381,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2)=CNNC3F,RPURVLAGCYKUHJ-UHFFFAOYSA-N,-3.524,350.56547,-58.06551,582.74227,6.62643,-3065.6801,-0.18718,-0.16227,-3065.75427,-0.17134,-0.13473,4223.147249744,-872.66605,-0.13233,-0.0974
15230,15382,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,RRTGDKHGIOCPOE-UHFFFAOYSA-N,-0.951,236.94839,-42.43896,431.51305,5.38533,-1173.29095,-0.12125,-0.08845,-1173.3352,-0.12895,-0.09606,1887.405844056,-793.24898,-0.1132,-0.0788
15231,15383,c1ccc(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,RTUFRFSCKOCBQB-UHFFFAOYSA-N,-2.277,349.13195,-59.06996,568.5333,6.50982,-3065.67924,-0.19239,-0.16397,-3065.75378,-0.1791,-0.13926,4302.783544873,-1818.88649,-0.18432,-0.14795
15232,15384,Fc1c(F)cc(F)c(c12)c(F)c=3c(c2F)=CNNC3F,RWQVDHVVMWBEHL-UHFFFAOYSA-N,-3.654,244.79357,-41.71168,443.72497,5.48555,-848.52845,-0.11228,-0.07513,-848.57596,-0.12578,-0.087,1415.176503282,-1325.62238,-0.16063,-0.13405
15233,15385,c1ccc(F)c(c12)c(F)c=3c(c2F)=C(F)NNC3F,RXGKVJQVUKYKGE-UHFFFAOYSA-N,-3.639,233.2168,-28.44486,427.38161,5.35142,-793.22776,-0.10783,-0.07669,-793.2623,-0.1166,-0.08733,1304.283148968,-1890.76454,-0.18484,-0.15477
15234,15386,Oc1c(O)c(O)c(O)c(c12)cc=3c(c2)=C(O)NNC3O,RXLBUPMLODZUKV-UHFFFAOYSA-N,-2.758,259.88339,-39.35108,465.08388,5.66084,-959.1219,-0.10347,-0.06974,-959.16716,-0.11593,-0.07932,1723.548087439,-947.82004,-0.13265,-0.09275
15235,15387,O=C(O)c1cccc(c12)c(C(=O)O)c=3c(c2)=CNNC3,RXWKFLRMXTYMMY-UHFFFAOYSA-N,-2.705,243.68456,-34.29964,443.6565,5.48499,-848.52026,-0.12234,-0.08329,-848.55937,-0.13425,-0.09177,1417.49128697,-793.24683,-0.11193,-0.07698
15236,15388,Fc1c(F)cc(F)c(c12)cc=3c(c2F)=CNNC3F,RYPMGUAQRNPOCM-UHFFFAOYSA-N,-3.464,336.13546,-85.41271,611.03829,6.85865,-1702.35838,-0.17965,-0.15037,-1702.45053,-0.17679,-0.1394,3383.063521813,-968.65328,-0.16013,-0.1224
15237,15389,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,RZQNESFWKLGXSV-UHFFFAOYSA-N,-1.868,231.03809,-41.07259,426.68756,5.34573,-1022.97253,-0.13036,-0.09656,-1023.01701,-0.137,-0.1021,1560.269725456,-948.82126,-0.15829,-0.13461
15238,15390,Oc1cc(O)cc(c12)c(O)c=3c(c2)=CNNC3O,SADWRFZINXTPMU-UHFFFAOYSA-N,-2.496,219.938,-33.31169,407.60103,5.18909,-872.65281,-0.1274,-0.09533,-872.68995,-0.13842,-0.1044,1306.792071583,-793.24427,-0.11707,-0.08125
15239,15391,Nc1cccc(c12)c(N)c=3c(c2)=C(N)NNC3N,SBCIUCDUXHTDFA-UHFFFAOYSA-N,-3.256,222.43117,-35.92615,414.33851,5.24438,-872.65316,-0.13115,-0.09563,-872.69478,-0.14025,-0.10497,1293.895321968,-1195.46095,-0.17193,-0.13104
15240,15392,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3,SCTNSFNPOHMLEF-UHFFFAOYSA-N,-1.44,245.12544,-38.93431,447.95338,5.52025,-848.53221,-0.10579,-0.07105,-848.57701,-0.11864,-0.083,1413.802843115,-1702.4129,-0.1843,-0.15334
15241,15393,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,SECKCGLEHLUYKT-UHFFFAOYSA-N,-1.988,367.30737,-54.5106,634.07898,7.04774,-3065.66955,-0.21771,-0.18329,-3065.73269,-0.20362,-0.16443,4123.970534989,-869.49896,-0.15908,-0.1208
15242,15394,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,SESBURPFLALSED-UHFFFAOYSA-N,-1.882,276.63242,-31.81899,481.87404,5.79863,-1818.85886,-0.1902,-0.15368,-1818.89831,-0.18412,-0.14053,2309.6515093,-848.53913,-0.11212,-0.07709
15243,15395,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=CNNC3,SEWPXKSCIRAVSP-UHFFFAOYSA-N,-2.694,229.01709,-41.87034,422.29984,5.30972,-1022.9749,-0.12119,-0.0869,-1023.02205,-0.13118,-0.09602,1580.690089443,-737.93912,-0.11472,-0.08064
15244,15396,c1ccc(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,SGAXEUFLXDQTGD-UHFFFAOYSA-N,-3.312,221.91864,-38.51619,412.18689,5.22672,-872.64353,-0.13276,-0.09271,-872.68568,-0.14349,-0.10207,1278.740726226,-869.50171,-0.1594,-0.11906
15245,15397,c1cc(F)cc(c12)c(F)c=3c(c2F)=CNNC3F,SGVXKQHDAYZVBD-UHFFFAOYSA-N,-3.322,220.2212,-26.74991,410.62389,5.21389,-682.62214,-0.13313,-0.09738,-682.65265,-0.14284,-0.10568,1017.794806872,-760.4394,-0.16397,-0.1236
15246,15398,O=C(O)c1ccc(C(=O)O)c(c12)cc=3c(c2)=CNNC3,SGZBSBNSOITUTC-UHFFFAOYSA-N,-3.031,224.5972,-40.58825,419.16661,5.284,-872.64938,-0.13018,-0.09473,-872.69529,-0.14074,-0.10725,1277.693058141,-1137.23659,-0.18638,-0.15248
15247,15399,c1cc(N)cc(c12)c(N)c=3c(c2N)=CNNC3N,SHMQKRXUVNUMJX-UHFFFAOYSA-N,-3.545,341.60368,-54.89172,572.84293,6.54519,-3065.6676,-0.19954,-0.16842,-3065.73766,-0.18379,-0.13938,4337.174031992,-3689.0934,-0.19509,-0.16908
15248,15400,c1cccc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,SHUDWIPTBHKKCD-UHFFFAOYSA-N,-2.045,384.45492,-96.48424,631.4309,7.02601,-2079.11918,-0.19674,-0.1626,-2079.21909,-0.19003,-0.1496,4566.917249443,-872.66853,-0.13095,-0.09605
15249,15401,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,SIEJCEGZOHKEDS-UHFFFAOYSA-N,-1.796,219.96598,-13.15364,408.94971,5.20016,-869.49013,-0.16066,-0.12256,-869.50444,-0.16054,-0.12366,1155.038525925,-1067.79633,-0.16452,-0.1257
15250,15402,c1cc(F)cc(c12)c(F)c=3c(c2)=CNNC3F,SJFYDNYDIYTLFV-UHFFFAOYSA-N,-2.894,228.06698,-34.88416,421.36029,5.30201,-737.92334,-0.12074,-0.08608,-737.96255,-0.13291,-0.09793,1146.050178573,-793.22837,-0.11562,-0.08583
15251,15403,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3N,SJPSFUMFYPDTJS-UHFFFAOYSA-N,-3.67,288.93411,-63.22222,524.40997,6.14771,-1325.58048,-0.16205,-0.1359,-1325.65001,-0.16543,-0.12993,2383.709779059,-1325.60536,-0.19071,-0.15476
15252,15404,c1c(N)ccc(c12)c(N)c=3c(c2)=CNNC3N,SKQGXNMDDARBRU-UHFFFAOYSA-N,-3.165,225.16275,-39.0412,420.50212,5.29496,-872.65261,-0.12945,-0.09335,-872.69531,-0.13796,-0.10332,1255.732019874,-737.9471,-0.11608,-0.08348
15253,15405,Fc1cc(F)cc(c12)c(F)c=3c(c2)=CNNC3,SMLMLQQRTDKVQR-UHFFFAOYSA-N,-3.07,270.06654,-48.86488,483.37787,5.81097,-1137.19731,-0.17839,-0.14673,-1137.24993,-0.17373,-0.14051,1840.742065872,-948.83704,-0.16967,-0.13233
15254,15406,c1cccc(c12)cc=3c(c2)=CNNC3C(=O)O,SMOJOIHUIAJKOU-UHFFFAOYSA-N,-2.522,223.46428,-14.86184,412.00523,5.22523,-968.63504,-0.16022,-0.12241,-968.65216,-0.15924,-0.12132,1302.963397889,-1513.97015,-0.18319,-0.15989
15255,15408,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,SNCVCLXCRHFKTB-UHFFFAOYSA-N,-0.795,214.42966,-25.08226,404.22122,5.16135,-722.33938,-0.13583,-0.10086,-722.36799,-0.14193,-0.10934,1026.789773895,-2442.27966,-0.19066,-0.15671
15256,15409,c1cc(O)cc(c12)c(O)c=3c(c2)=C(O)NNC3O,SPFSIOMFJDPZHY-UHFFFAOYSA-N,-2.446,244.10082,-39.7534,449.45597,5.53258,-848.52766,-0.11861,-0.08071,-848.57121,-0.12941,-0.09147,1416.069787635,-797.50924,-0.13586,-0.10084
15257,15410,Fc1c(F)c(F)cc(c12)cc=3c(c2F)=CNNC3F,SPFVMWLPKXGCCD-UHFFFAOYSA-N,-3.517,269.5941,-49.70077,506.93357,6.00429,-1137.201,-0.17905,-0.14218,-1137.25397,-0.18302,-0.14183,1895.294120081,-1513.97449,-0.18795,-0.1609
15258,15411,Nc1ccc(N)c(c12)c(N)c=3c(c2N)=CNNC3,SPJLWOYZUNPBSB-UHFFFAOYSA-N,-3.362,228.03533,-40.24404,419.03049,5.28289,-1022.96842,-0.12486,-0.0852,-1023.01422,-0.13643,-0.09653,1587.394121646,-3689.12658,-0.20317,-0.17389
15259,15412,O=C(O)c1c(C(=O)O)ccc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,STBYSHXAWVYXLN-UHFFFAOYSA-N,-1.985,220.59227,-37.66684,410.12488,5.2098,-872.64689,-0.1298,-0.09881,-872.68847,-0.13938,-0.10625,1291.080630386,-1514.01912,-0.18101,-0.15163
15260,15413,c1cccc(c12)c(N)c=3c(c2)=C(N)NNC3N,SUTKJNFZMUGYQN-UHFFFAOYSA-N,-2.929,235.84183,-33.65082,432.32011,5.39195,-793.21945,-0.12014,-0.08281,-793.25893,-0.13388,-0.09226,1277.826889714,-797.50444,-0.13739,-0.09937
15261,15414,O=C(O)c1cccc(c12)cc=3c(c2)=CNNC3C(=O)O,SUUQMHYVFHTDAI-UHFFFAOYSA-N,-2.562,228.68609,-32.56057,422.80271,5.31384,-737.92558,-0.12271,-0.08443,-737.96383,-0.13529,-0.09448,1139.507644052,-1166.94572,-0.16728,-0.13017
15262,15415,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,TUUBDHRMPUOBBO-UHFFFAOYSA-N,-1.699,226.00913,-39.27585,418.85247,5.28143,-947.80803,-0.12629,-0.09681,-947.85358,-0.13507,-0.10267,1430.964613153,-1166.95309,-0.16966,-0.13223
15263,15416,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,TVLRGCYKONZURH-UHFFFAOYSA-N,-1.955,219.77148,-35.48018,407.81154,5.19081,-872.64289,-0.12973,-0.0975,-872.68073,-0.1407,-0.10863,1297.448092856,-959.14466,-0.10407,-0.06777
15264,15417,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,TWQACKRZHCCEMO-UHFFFAOYSA-N,-1.297,230.10758,-42.88734,423.71986,5.32137,-1022.96462,-0.12187,-0.09006,-1023.00993,-0.13409,-0.10044,1570.736169082,-968.64566,-0.16416,-0.12487
15265,15418,c1cc(O)cc(c12)c(O)c=3c(c2)=CNNC3O,TXIAGUFFLWJGHC-UHFFFAOYSA-N,-2.644,229.18976,-34.09773,424.59434,5.32855,-737.92893,-0.12828,-0.09104,-737.96819,-0.13961,-0.10051,1147.686063133,-737.94678,-0.11134,-0.0819
15266,15419,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,TYQROYUHMQRRNU-UHFFFAOYSA-N,-1.775,208.93729,-14.70426,393.69318,5.07495,-671.18063,-0.15146,-0.11156,-671.19717,-0.15486,-0.11459,905.898873449,-1067.8041,-0.16364,-0.12555
15267,15420,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,TYXFERIGPWACDW-UHFFFAOYSA-N,-0.784,240.70396,-38.02173,443.63791,5.48483,-793.23458,-0.10946,-0.07801,-793.27759,-0.12218,-0.09129,1252.523822304,-1325.64033,-0.17085,-0.14002
15268,15421,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,TYXIWIVTHBNBBU-UHFFFAOYSA-N,-1.89,284.43098,-50.96878,533.73604,6.22425,-1325.56408,-0.1814,-0.15394,-1325.61442,-0.17614,-0.15406,2353.550031617,-1325.60927,-0.18139,-0.14841
15269,15422,Oc1ccc(O)c(c12)cc=3c(c2)=CNNC3O,UADIKCUIFJHZRQ-UHFFFAOYSA-N,-2.557,412.35431,-52.30431,685.38468,7.4688,-4312.49333,-0.22428,-0.18889,-4312.55579,-0.20257,-0.16037,6655.908627917,-3065.71352,-0.18649,-0.16135
15270,15423,Fc1cc(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3F,UAPPXFMOVBJJGQ-UHFFFAOYSA-N,-3.639,252.07078,-38.3795,456.34073,5.58908,-903.81791,-0.11237,-0.07804,-903.8611,-0.12346,-0.08752,1557.82947294,-1173.30696,-0.12106,-0.08804
15271,15424,Fc1c(F)cc(F)c(c12)c(F)c=3c(c2)=C(F)NNC3F,UCOJSFWLYOQDEB-UHFFFAOYSA-N,-3.784,296.78273,-60.10122,523.42489,6.13963,-1325.59721,-0.19318,-0.15769,-1325.66019,-0.19013,-0.15088,2248.684684276,-3065.71075,-0.19187,-0.1631
15272,15425,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,UDVJNLJQGWYDIF-UHFFFAOYSA-N,-3.154,310.15969,-74.5823,581.22231,6.61396,-1513.98529,-0.17024,-0.14604,-1514.066,-0.16736,-0.13504,2793.977395357,-848.54633,-0.1125,-0.07506
15273,15426,c1c(F)c(F)c(F)c(c12)cc=3c(c2)=CNNC3F,UEVZHTXVEACZLI-UHFFFAOYSA-N,-3.36,213.39538,-28.26409,400.87637,5.1339,-722.33095,-0.14219,-0.10446,-722.36179,-0.15129,-0.1145,1024.322511557,-793.24291,-0.10778,-0.0768
15274,15427,c1cc(N)cc(c12)cc=3c(c2)=C(N)NNC3N,UFEHKWHFJCCDKY-UHFFFAOYSA-N,-2.975,216.55983,-14.39699,406.62467,5.18107,-770.3364,-0.15612,-0.11753,-770.35218,-0.15617,-0.11882,1009.815716224,-959.14066,-0.10369,-0.06964
15275,15428,Fc1cc(F)cc(c12)c(F)c=3c(c2F)=CNNC3F,UGJZHCTWTDNZLM-UHFFFAOYSA-N,-3.385,316.55005,-68.49221,579.42293,6.59919,-1513.99886,-0.18048,-0.14724,-1514.07018,-0.17873,-0.13935,2805.816841679,-848.53606,-0.12238,-0.08287
15276,15429,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,UKCOEOYNAIZRCB-UHFFFAOYSA-N,-2.249,221.88566,-38.52115,412.08678,5.2259,-872.6509,-0.13042,-0.09261,-872.69301,-0.14235,-0.10545,1292.429779654,-1702.38659,-0.17897,-0.14941
15277,15430,O=C(O)c1ccc(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,UKISDYDNEGYSFA-UHFFFAOYSA-N,-2.068,294.83061,-59.68505,580.87004,6.61107,-1325.59489,-0.18722,-0.15049,-1325.65701,-0.18743,-0.14911,2286.814224773,-1022.98785,-0.13023,-0.09639
15278,15431,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,ULEZHVBZMKITNX-UHFFFAOYSA-N,-0.946,225.26072,-14.60815,416.25586,5.26012,-968.63951,-0.16256,-0.1248,-968.65599,-0.16067,-0.12341,1287.430229903,-872.66665,-0.12725,-0.09517
15279,15432,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=C(O)NNC3O,UMHBQHWCRKPEOT-UHFFFAOYSA-N,-3.088,288.21312,-58.06632,532.8954,6.21735,-1325.56705,-0.1796,-0.149,-1325.6294,-0.17528,-0.14499,2331.35551671,-872.66806,-0.13109,-0.09553
15280,15433,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3,UNMHMLFEDKDUCX-UHFFFAOYSA-N,-0.801,277.07725,-50.9046,501.043,5.95595,-1137.21687,-0.17801,-0.14289,-1137.27131,-0.18008,-0.14246,1805.87545613,-848.54851,-0.10612,-0.0709
15281,15434,c1c(N)c(N)cc(c12)c(N)c=3c(c2N)=CNNC3N,UNUJDPXVVPILFY-UHFFFAOYSA-N,-3.745,228.48993,-36.89475,418.87706,5.28163,-1022.96215,-0.12971,-0.09575,-1023.00251,-0.13833,-0.10225,1581.592877381,-3065.70214,-0.21683,-0.18209
15282,15435,c1cccc(c12)c(N)c=3c(c2N)=C(N)NNC3N,UOXUJTYTHMCQGL-UHFFFAOYSA-N,-3.119,226.23854,-29.38301,417.55937,5.27081,-737.93196,-0.12387,-0.08511,-737.96508,-0.13355,-0.09433,1160.874752298,-1818.87763,-0.1899,-0.15284
15283,15436,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,UPADJRXVOYKADP-UHFFFAOYSA-N,-3.25,226.98954,-26.75534,419.42063,5.28609,-737.92149,-0.12748,-0.0897,-737.95227,-0.13755,-0.09754,1154.886677564,-1022.9903,-0.12127,-0.0866
15284,15437,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3,UPPAKGQXKSECFB-UHFFFAOYSA-N,-3.849,216.29594,-32.89831,402.79766,5.14967,-797.49266,-0.13377,-0.09348,-797.52911,-0.1455,-0.10386,1164.070408735,-872.65774,-0.13277,-0.09221
15285,15438,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,UQLBEIBMXOJNMU-UHFFFAOYSA-N,-1.749,266.29557,-50.62641,491.57185,5.87822,-1137.20466,-0.16057,-0.13336,-1137.26159,-0.1617,-0.12567,1887.135919546,-682.63452,-0.13332,-0.09718
15286,15439,c1c(O)c(O)c(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,UTUIVBDJOCDPFE-UHFFFAOYSA-N,-2.717,327.14715,-43.52351,602.51924,6.78874,-2442.28612,-0.20394,-0.16379,-2442.33763,-0.18746,-0.14306,2982.833930768,-872.6628,-0.1305,-0.09502
15287,15441,Oc1cccc(c12)c(O)c=3c(c2)=C(O)NNC3O,UVNVRYNAYYUGOE-UHFFFAOYSA-N,-2.569,219.48283,-33.134,411.67815,5.22255,-797.49443,-0.13306,-0.09751,-797.53179,-0.14151,-0.10808,1149.478200895,-2079.15578,-0.19552,-0.1612
15288,15442,c1c(N)cc(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,UVRHFGSKJGMYRS-UHFFFAOYSA-N,-3.375,313.60003,-71.44469,548.40019,6.3446,-1513.96724,-0.17534,-0.14476,-1514.04587,-0.17307,-0.13568,2882.749198927,-869.50227,-0.16043,-0.12231
15289,15443,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,UWYAECSZCMVZRX-UHFFFAOYSA-N,-0.848,374.77338,-55.41322,671.35635,7.35367,-3065.67445,-0.21924,-0.18121,-3065.73654,-0.2027,-0.16398,3977.391927855,-737.93623,-0.12085,-0.08607
15290,15444,c1cccc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,UYFHZKVUEQODSP-UHFFFAOYSA-N,-1.216,221.98486,-35.86419,412.57253,5.22989,-872.65205,-0.12928,-0.09388,-872.68994,-0.14034,-0.10529,1285.194299463,-1325.60192,-0.16172,-0.13474
15291,15446,Oc1c(O)c(O)cc(c12)c(O)c=3c(c2)=CNNC3,UYYPFSTYJHKLQZ-UHFFFAOYSA-N,-2.693,218.38625,-31.57775,407.57002,5.18883,-797.4905,-0.13683,-0.09647,-797.52425,-0.14623,-0.10524,1139.795630714,-1137.21575,-0.17821,-0.14574
15292,15447,c1cc(N)c(N)c(c12)cc=3c(c2)=CNNC3,VBKPQBCIAXJZHN-UHFFFAOYSA-N,-3.263,355.78271,-41.02514,624.03883,6.96535,-3065.68011,-0.21399,-0.17809,-3065.72578,-0.19845,-0.16162,4082.939298,-968.64817,-0.15999,-0.12213
15293,15449,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,VCNYVTLPWMJETF-UHFFFAOYSA-N,-0.859,229.84133,-46.45217,427.00589,5.34834,-947.80344,-0.12591,-0.09288,-947.85539,-0.13782,-0.10578,1404.573251807,-722.35173,-0.13586,-0.10092
15294,15450,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,VDBOEQRYFAYFPJ-UHFFFAOYSA-N,-1.901,232.77728,-45.75786,429.88674,5.37198,-1022.89317,-0.08864,-0.1272,-1023.0172,-0.13619,-0.10058,1553.108417219,-848.54351,-0.11836,-0.08053
15295,15451,c1ccc(F)c(c12)cc=3c(c2F)=CNNC3F,VDZJBRAUOVEIMD-UHFFFAOYSA-N,-2.663,286.81332,-55.48773,528.42607,6.18067,-1325.56994,-0.17729,-0.15158,-1325.62652,-0.17313,-0.15169,2342.488319015,-1137.21903,-0.17949,-0.14127
15296,15452,Nc1cc(N)cc(c12)c(N)c=3c(c2)=CNNC3,VFEUSVASSXDWEM-UHFFFAOYSA-N,-3.395,206.68997,-20.76143,389.10144,5.03726,-647.18003,-0.1411,-0.10177,-647.20338,-0.14845,-0.10768,917.168145235,-1022.98444,-0.12444,-0.08522
15297,15453,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,VGFREMIHRMLJOF-UHFFFAOYSA-N,-1.792,285.9638,-48.99949,554.8958,6.3979,-1325.56318,-0.18074,-0.14957,-1325.61247,-0.17034,-0.14352,2323.388987955,-872.6611,-0.12974,-0.09855
15298,15454,c1c(O)c(O)cc(c12)cc=3c(c2)=C(O)NNC3O,VIFFZBSTRAEVDF-UHFFFAOYSA-N,-2.57,224.47271,-15.47552,414.72279,5.24753,-968.63864,-0.16175,-0.12255,-968.65614,-0.16097,-0.11958,1288.124418907,-793.23477,-0.1206,-0.08237
15299,15455,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=CNNC3,VKUAWJRKUQKPFA-UHFFFAOYSA-N,-2.507,292.52958,-56.36474,537.77191,6.25737,-1325.58245,-0.18356,-0.15507,-1325.63992,-0.17909,-0.15042,2292.433846565,-737.93973,-0.12321,-0.08417
15300,15456,Fc1cccc(c12)c(F)c=3c(c2F)=CNNC3F,VMJMQJRSQHJDKC-UHFFFAOYSA-N,-3.268,252.41643,-39.793,462.12146,5.63652,-903.82535,-0.11726,-0.07903,-903.86955,-0.12794,-0.09005,1554.832651875,-947.82394,-0.1262,-0.09647
15301,15458,c1cccc(c12)cc=3c(c2)=C(O)NNC3O,VOFFCYRAPRNWNJ-UHFFFAOYSA-N,-2.441,338.70548,-76.90571,592.92462,6.71,-1702.36141,-0.18599,-0.15033,-1702.4428,-0.18392,-0.14237,3416.844795137,-1022.98091,-0.12169,-0.08981
15302,15459,Nc1cc(N)c(N)c(c12)cc=3c(c2N)=CNNC3N,VOLCOTLGDXFCIK-UHFFFAOYSA-N,-3.804,213.44094,-27.68095,400.42625,5.13021,-722.33375,-0.13908,-0.1015,-722.36395,-0.14834,-0.10921,1019.381475883,-737.94319,-0.1286,-0.09085
15303,15460,O=C(O)c1cccc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,VPACWAMQFSIWCL-UHFFFAOYSA-N,-2.198,290.79536,-64.34692,542.35004,6.29494,-1325.58851,-0.17365,-0.14223,-1325.66062,-0.1736,-0.12675,2319.475246801,-671.18933,-0.15159,-0.11121
15304,15461,Oc1c(O)cc(O)c(c12)c(O)c=3c(c2O)=CNNC3O,VPJMXPYDANEEGE-UHFFFAOYSA-N,-2.813,235.07085,-30.13776,432.08436,5.39002,-793.2226,-0.11579,-0.08168,-793.25635,-0.12595,-0.09123,1286.966623597,-793.25076,-0.10962,-0.07818
15305,15462,c1c(O)ccc(c12)c(O)c=3c(c2O)=CNNC3O,VPXRFJQTIOQSPO-UHFFFAOYSA-N,-2.659,308.93437,-73.50789,571.36823,6.53309,-1513.97681,-0.17657,-0.14841,-1514.05623,-0.17212,-0.13544,2835.634764449,-1325.58533,-0.18107,-0.15361
15306,15463,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3,VQJXWVKNHGDTOH-UHFFFAOYSA-N,-3.371,228.59055,-14.77542,419.04236,5.28298,-1067.78219,-0.1664,-0.12973,-1067.79868,-0.16379,-0.12736,1442.70765496,-4312.53834,-0.22271,-0.18739
15307,15464,c1c(N)c(N)cc(c12)c(N)c=3c(c2)=CNNC3,VQOHNQLXACGPRH-UHFFFAOYSA-N,-3.477,223.9987,-13.90521,413.59868,5.23831,-968.63401,-0.16024,-0.12275,-968.64971,-0.15952,-0.12278,1306.44680172,-903.83508,-0.1123,-0.07803
15308,15465,c1cc(O)cc(c12)c(O)c=3c(c2O)=C(O)NNC3O,VQQAAHDQINAKFY-UHFFFAOYSA-N,-2.57,319.46017,-37.83632,583.22201,6.63037,-2442.26103,-0.18632,-0.16019,-2442.30366,-0.17313,-0.15006,3104.187356153,-1325.62075,-0.19321,-0.15671
15309,15466,c1cc(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3,VRXYPJJMPAPARZ-UHFFFAOYSA-N,-2.647,220.61819,-27.23656,411.78588,5.22343,-682.6316,-0.13398,-0.09382,-682.66354,-0.14311,-0.10185,1026.590750274,-1514.01094,-0.16962,-0.14522
15310,15467,Oc1c(O)c(O)cc(c12)c(O)c=3c(c2O)=CNNC3O,VSFILYLSCUMEIY-UHFFFAOYSA-N,-2.941,218.35776,-26.55529,406.52464,5.18025,-682.63278,-0.12928,-0.09057,-682.66318,-0.13768,-0.09884,1036.362737571,-722.34208,-0.14225,-0.10452
15311,15468,Nc1ccc(N)c(c12)cc=3c(c2)=CNNC3N,VUHGNZIOYAKGSW-UHFFFAOYSA-N,-3.169,294.97489,-43.35153,535.45288,6.23834,-1818.86407,-0.18822,-0.14761,-1818.9156,-0.18004,-0.13317,2083.455930542,-770.34668,-0.15602,-0.11742
15312,15469,c1ccc(F)c(c12)cc=3c(c2)=CNNC3,VVAZNIIOENIPAF-UHFFFAOYSA-N,-2.724,406.90441,-59.81463,637.09117,7.07246,-4312.46236,-0.21194,-0.17835,-4312.53921,-0.19603,-0.15496,6801.443202202,-1514.0245,-0.17989,-0.14632
15313,15470,c1c(N)c(N)cc(c12)cc=3c(c2)=C(N)NNC3N,VVYCASJSHKDMGS-UHFFFAOYSA-N,-3.029,295.31266,-63.36465,533.56723,6.22286,-1325.61357,-0.15866,-0.13491,-1325.68226,-0.16021,-0.12814,2266.273412425,-872.66536,-0.13036,-0.09257
15314,15471,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,VWAGRBQCVFUXMO-UHFFFAOYSA-N,-2.135,261.37215,-42.54474,476.61338,5.75546,-959.12365,-0.10728,-0.07217,-959.172,-0.11822,-0.08316,1700.989789901,-1325.61704,-0.18678,-0.15008
15315,15472,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,VZWSUSKBRVWZAY-UHFFFAOYSA-N,-0.735,211.66078,-28.55851,396.57402,5.09859,-722.33446,-0.13809,-0.0986,-722.36618,-0.14781,-0.10654,1034.704625734,-968.65285,-0.16233,-0.12451
15316,15473,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3N,VZXWAYDOKVRENP-UHFFFAOYSA-N,-3.709,227.78679,-33.84615,417.86583,5.27333,-737.92053,-0.11835,-0.08733,-737.96064,-0.1311,-0.09649,1153.303023609,-1325.59022,-0.17912,-0.14824
15317,15474,O=C(O)c(c1)c(C(=O)O)cc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,WAMGDPDPDJXAHH-UHFFFAOYSA-N,-1.998,227.66272,-13.81155,422.32279,5.30991,-968.63824,-0.16466,-0.12709,-968.65333,-0.16123,-0.12488,1266.561718648,-1137.23547,-0.1777,-0.14246
15318,15475,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,WBPNDGZGBPGFAW-UHFFFAOYSA-N,-1.964,227.15626,-40.76312,420.22308,5.29267,-947.81014,-0.12701,-0.08947,-947.85263,-0.13859,-0.10164,1413.982049522,-1022.97786,-0.12953,-0.09531
15319,15476,Oc1ccc(O)c(c12)cc=3c(c2)=CNNC3,WCFVRFQKNHGUMB-UHFFFAOYSA-N,-2.948,298.95031,-57.85385,533.39225,6.22143,-1325.60115,-0.19941,-0.16596,-1325.66147,-0.19397,-0.15754,2217.02245849,-737.94459,-0.12397,-0.08509
15320,15477,c1cc(F)cc(c12)cc=3c(c2)=CNNC3F,WCOVUMFADRMADB-UHFFFAOYSA-N,-2.893,237.63456,-36.97624,437.46374,5.43416,-793.23218,-0.10614,-0.07416,-793.27345,-0.11889,-0.08689,1275.310758889,-737.93515,-0.12755,-0.08957
15321,15478,c1cc(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,WCTWHZRZHHSCGJ-UHFFFAOYSA-N,-1.976,421.33098,-47.5292,644.86732,7.13628,-4312.47309,-0.24957,-0.21166,-4312.52702,-0.23296,-0.19496,6778.155501913,-797.50594,-0.13404,-0.09307
15322,15479,Oc1ccc(O)c(c12)cc=3c(c2O)=CNNC3O,WDSMSQWZWBKNFN-UHFFFAOYSA-N,-2.589,225.55038,-40.65899,416.90651,5.26546,-947.80847,-0.13175,-0.10348,-947.85246,-0.14243,-0.10824,1426.935977971,-1137.223,-0.16046,-0.13274
15323,15480,O=C(O)c1cc(C(=O)O)cc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,WFSFWYCUMCNWEL-UHFFFAOYSA-N,-1.996,228.75875,-35.11429,423.61182,5.32048,-737.93166,-0.11842,-0.08205,-737.97028,-0.13059,-0.09428,1143.971892011,-2442.31109,-0.20351,-0.1628
15324,15482,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,WHFNNTWLOPFKAH-UHFFFAOYSA-N,-2.067,243.41828,-35.85197,443.30588,5.48211,-848.52046,-0.11389,-0.08061,-848.5611,-0.12542,-0.09167,1420.048668355,-797.50885,-0.13323,-0.09757
15325,15483,O=C(O)c1cc(C(=O)O)cc(c12)cc=3c(c2)=CNNC3C(=O)O,WHQMWQIXABDGTJ-UHFFFAOYSA-N,-2.494,246.26938,-39.87385,450.54494,5.54152,-848.53243,-0.10509,-0.07094,-848.57844,-0.11782,-0.0843,1402.223090784,-1513.99232,-0.17479,-0.14387
15326,15484,Oc1c(O)c(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3,WJQQBWVDLFFZRJ-UHFFFAOYSA-N,-2.917,257.77933,-41.43015,469.42697,5.69648,-959.10924,-0.10418,-0.07353,-959.15455,-0.11651,-0.08591,1716.626787815,-3065.70745,-0.21838,-0.17998
15327,15485,Nc1cccc(c12)cc=3c(c2N)=CNNC3N,WJSHUVSBAXZOLZ-UHFFFAOYSA-N,-3.044,315.26058,-66.61106,581.3009,6.6146,-1513.97006,-0.19821,-0.16321,-1514.0387,-0.19191,-0.15384,2759.446460625,-872.66628,-0.12926,-0.09387
15328,15487,Oc1ccc(O)c(c12)c(O)c=3c(c2)=CNNC3,WMDBTKGUAVLLNM-UHFFFAOYSA-N,-2.531,235.19281,-35.4316,431.69341,5.38681,-793.22547,-0.11632,-0.08251,-793.2659,-0.1274,-0.09245,1278.996683668,-797.50305,-0.13683,-0.09611
15329,15488,O=C(O)c1cccc(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,WROSNQQBRFEXCF-UHFFFAOYSA-N,-2.219,338.59124,-48.53931,589.48387,6.68176,-2442.26701,-0.20378,-0.16729,-2442.32185,-0.19236,-0.15447,2938.083146777,-3065.71338,-0.21327,-0.1768
15330,15489,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,WSWLUWYAEUJYFN-UHFFFAOYSA-N,-1.053,385.81892,-50.26713,683.06588,7.44977,-3689.05782,-0.2171,-0.18254,-3689.1166,-0.20043,-0.16632,5341.792785953,-770.3454,-0.15493,-0.11499
15331,15491,c1ccc(O)c(c12)cc=3c(c2)=C(O)NNC3O,WUSASJVJAZYDAQ-UHFFFAOYSA-N,-2.61,292.54606,-63.8247,519.72626,6.10927,-1325.5956,-0.16405,-0.13842,-1325.66633,-0.1554,-0.12512,2253.128255836,-1022.98288,-0.12561,-0.09004
15332,15492,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,WWGDUPLXPWSTLQ-UHFFFAOYSA-N,-1.822,235.13437,-13.02261,429.14571,5.3659,-1166.91862,-0.17074,-0.13405,-1166.93272,-0.16508,-0.12878,1575.153818493,-1325.59267,-0.17684,-0.15102
15333,15493,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,WWPHBQJWBJALLI-UHFFFAOYSA-N,-0.927,249.35448,-38.01463,457.62875,5.59965,-903.81565,-0.10633,-0.07515,-903.85781,-0.11809,-0.0869,1573.312308638,-647.18885,-0.14117,-0.10161
15334,15494,Oc1c(O)ccc(c12)cc=3c(c2O)=CNNC3O,WYGDXAWVKJGAIJ-UHFFFAOYSA-N,-2.507,226.47005,-41.27531,420.85035,5.29782,-947.81445,-0.13252,-0.09961,-947.86055,-0.13929,-0.10474,1420.977463084,-1325.58625,-0.18036,-0.14863
15335,15496,c1c(O)c(O)c(O)c(c12)cc=3c(c2)=CNNC3,XBSPUYASNMQMQW-UHFFFAOYSA-N,-2.619,223.16893,-13.8161,411.36093,5.21994,-968.63433,-0.16262,-0.12371,-968.64974,-0.16216,-0.12325,1306.431083349,-1325.60435,-0.18332,-0.15364
15336,15497,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,XBTKSNARPFRBNI-UHFFFAOYSA-N,-0.916,290.42922,-41.53374,528.09281,6.17794,-1818.86279,-0.18516,-0.14512,-1818.9118,-0.17967,-0.13481,2145.434869285,-903.84276,-0.11689,-0.07876
15337,15498,c1cc(F)cc(c12)c(F)c=3c(c2)=CNNC3,XCHUIVCJNOHPPK-UHFFFAOYSA-N,-2.934,220.40512,-42.73561,408.47208,5.19624,-872.64305,-0.12851,-0.09238,-872.68981,-0.14152,-0.10173,1291.751921476,-770.34426,-0.15829,-0.11994
15338,15499,Oc1cc(O)c(O)c(c12)cc=3c(c2)=C(O)NNC3O,XCOKDHRLFZAWJL-UHFFFAOYSA-N,-2.575,287.63936,-62.22104,528.87636,6.18437,-1325.59316,-0.16392,-0.13607,-1325.66097,-0.16578,-0.13073,2377.945269323,-1702.38978,-0.18495,-0.14909
15339,15500,Oc1c(O)c(O)cc(c12)c(O)c=3c(c2)=C(O)NNC3O,XCZXNWUAOBHZBK-UHFFFAOYSA-N,-2.726,236.40696,-14.86006,432.50636,5.39348,-1166.93209,-0.16782,-0.12957,-1166.94892,-0.16214,-0.1241,1563.713381301,-722.34411,-0.13923,-0.10123
15340,15501,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,XDKLPEBUACLSEW-UHFFFAOYSA-N,-2.028,362.1898,-46.46613,640.4676,7.10017,-3065.68208,-0.22423,-0.18251,-3065.73396,-0.20855,-0.16686,4089.188075439,-1325.61033,-0.17334,-0.1411
15341,15502,c1cccc(c12)c(O)c=3c(c2)=CNNC3,XEUCDYQLWUEHFQ-UHFFFAOYSA-N,-2.692,250.54321,-39.12568,452.99509,5.56163,-903.81971,-0.10574,-0.07382,-903.86523,-0.11884,-0.08594,1562.066984054,-793.23773,-0.11579,-0.08168
15342,15503,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2)=CNNC3,XFGWWGUUEVDYGW-UHFFFAOYSA-N,-1.987,266.81885,-40.592,489.55362,5.86165,-1014.416,-0.10057,-0.07035,-1014.46252,-0.1134,-0.08146,1870.783898595,-1514.00243,-0.17622,-0.14766
15343,15504,c1c(F)cc(F)c(c12)c(F)c=3c(c2F)=CNNC3,XFHZHBIOONZSCY-UHFFFAOYSA-N,-3.051,273.21908,-54.05733,490.79939,5.87188,-1137.22232,-0.15348,-0.13009,-1137.2816,-0.15486,-0.12472,1828.819342897,-1067.79718,-0.16602,-0.12925
15344,15505,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3,XGDCSBMIZPRVMD-UHFFFAOYSA-N,-1.792,284.545,-54.92641,555.41007,6.40212,-1325.56391,-0.18329,-0.15473,-1325.62053,-0.17534,-0.14654,2344.042253828,-968.64803,-0.16003,-0.12247
15345,15506,Nc1c(N)c(N)c(N)c(c12)cc=3c(c2N)=CNNC3N,XGJNZKGKCBNQRR-UHFFFAOYSA-N,-3.686,240.1033,-32.75945,436.66309,5.42759,-848.51908,-0.10902,-0.07651,-848.556,-0.12028,-0.08789,1439.795025637,-2442.28737,-0.18585,-0.15904
15346,15507,Fc1ccc(F)c(c12)cc=3c(c2)=CNNC3,XGVPNAFJIGZAOM-UHFFFAOYSA-N,-2.865,240.77717,-13.8505,437.87297,5.43752,-1266.07145,-0.17334,-0.13582,-1266.08666,-0.16638,-0.12946,1724.378955244,-682.64464,-0.13406,-0.09371
15347,15508,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2C(=O)O)=C(C(=O)O)NNC3C(=O)O,XHBKQWJQTOOVGV-UHFFFAOYSA-N,-1.903,220.04254,-33.99993,412.94018,5.2329,-797.49355,-0.132,-0.09839,-797.53172,-0.13964,-0.10726,1135.009260262,-682.64451,-0.12933,-0.09051
15348,15509,c1cc(O)c(O)c(c12)cc=3c(c2)=CNNC3,XIANMMNDJGYMTP-UHFFFAOYSA-N,-2.856,336.90095,-78.76247,632.47006,7.03454,-1702.37454,-0.18508,-0.15493,-1702.45706,-0.17809,-0.14153,3317.134445005,-1818.88246,-0.18807,-0.14691
15349,15510,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,XKGKGKXRLUCWTQ-UHFFFAOYSA-N,-1.99,334.22612,-52.20716,606.28898,6.81968,-2442.26719,-0.20319,-0.16207,-2442.32633,-0.19221,-0.14932,2983.185729136,-4312.50722,-0.21062,-0.17719
15350,15511,c1cc(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3N,XKYXOELQTRCIMM-UHFFFAOYSA-N,-3.351,232.69471,-13.05593,429.18449,5.36622,-1067.78697,-0.16797,-0.12917,-1067.80097,-0.16299,-0.12573,1405.266651822,-1325.63501,-0.15821,-0.13371
15351,15512,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,XLMLWBDYAXTZAB-UHFFFAOYSA-N,-1.939,292.17033,-33.51532,516.97255,6.08668,-1818.8546,-0.18941,-0.15645,-1818.89157,-0.18356,-0.15063,2172.255246685,-959.14266,-0.10713,-0.07205
15352,15513,Fc1ccc(F)c(c12)c(F)c=3c(c2F)=CNNC3F,XMLUHJYKDMJUIV-UHFFFAOYSA-N,-3.338,228.30292,-14.41553,423.78435,5.3219,-968.63868,-0.16308,-0.12591,-968.65452,-0.15986,-0.12387,1264.862819239,-722.34556,-0.13841,-0.0981
15353,15514,c1cccc(c12)c(F)c=3c(c2F)=C(F)NNC3F,XNNPPLJONWMJME-UHFFFAOYSA-N,-3.17,225.66084,-41.68444,417.29813,5.26867,-947.80923,-0.12417,-0.09252,-947.85474,-0.13587,-0.10206,1429.86855081,-737.93396,-0.11859,-0.08708
15354,15515,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3,XOIKMVRWVNVYKX-UHFFFAOYSA-N,-1.349,233.27521,-14.66496,430.5728,5.37761,-1067.79039,-0.16558,-0.12689,-1067.80655,-0.16062,-0.12337,1401.388367504,-968.65108,-0.16443,-0.12683
15355,15516,c1ccc(N)c(c12)cc=3c(c2)=CNNC3N,XPBFQVLPBDAUAI-UHFFFAOYSA-N,-2.967,212.34457,-30.70888,398.48041,5.11424,-722.33353,-0.13683,-0.09953,-722.36762,-0.14639,-0.1053,1022.342020621,-947.8247,-0.12688,-0.08932
15356,15517,c1cccc(c12)cc=3c(c2N)=CNNC3N,XPDSXSQNTNWLSG-UHFFFAOYSA-N,-3.062,208.72943,-19.75818,394.54073,5.0819,-647.18511,-0.14353,-0.10523,-647.2071,-0.14941,-0.11223,908.406827168,-1325.62514,-0.19879,-0.16503
15357,15518,O=S(=O)(O)c(c1)ccc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,XPGXTAGDQYYPNQ-UHFFFAOYSA-N,-1.69,224.73361,-39.18395,414.59623,5.2465,-947.80183,-0.12572,-0.08957,-947.84646,-0.13887,-0.10113,1438.270956076,-793.24728,-0.10629,-0.07415
15358,15519,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,XPSQDCWFQGULNT-UHFFFAOYSA-N,-0.617,322.58188,-41.08054,571.43779,6.53366,-2442.2747,-0.19846,-0.163,-2442.32276,-0.1855,-0.1466,3023.259098137,-4312.51783,-0.24801,-0.20992
15359,15520,O=C(O)c(c1)cc(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,XQGYWNWFKAMJCT-UHFFFAOYSA-N,-2.012,217.7872,-35.17672,407.08519,5.18485,-797.49166,-0.13476,-0.09919,-797.52976,-0.14383,-0.10791,1145.328538558,-947.82309,-0.13197,-0.10299
15360,15521,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2)=C(N)NNC3N,XRAYIPGTKJDVOA-UHFFFAOYSA-N,-3.013,356.53198,-44.80432,616.02099,6.89954,-3065.68884,-0.21856,-0.18358,-3065.74373,-0.19878,-0.15847,4128.412417033,-737.94439,-0.11858,-0.0822
15361,15522,Oc1cccc(c12)c(O)c=3c(c2)=CNNC3,XRBLLQPOKIUKGZ-UHFFFAOYSA-N,-2.728,218.85349,-14.31166,406.42338,5.17942,-869.48173,-0.15903,-0.11986,-869.49773,-0.15945,-0.12082,1167.229549766,-2442.28019,-0.17661,-0.16543
15362,15523,c1cc(N)cc(c12)c(N)c=3c(c2N)=CNNC3,XYFZHTNEIHCIRN-UHFFFAOYSA-N,-3.332,225.05088,-13.4631,416.25049,5.26007,-968.64095,-0.16268,-0.12407,-968.65577,-0.16145,-0.12269,1286.61148923,-848.53608,-0.1139,-0.08062
15363,15524,Fc1cc(F)c(F)c(c12)cc=3c(c2)=CNNC3F,XZASQOYTZLNGQJ-UHFFFAOYSA-N,-3.352,310.62734,-65.99013,608.23419,6.83564,-1513.96226,-0.19769,-0.16488,-1514.03005,-0.19168,-0.15515,2781.054781832,-848.54993,-0.10521,-0.07109
15364,15525,Oc1c(O)c(O)cc(c12)cc=3c(c2O)=CNNC3O,XZGZGSNEUVNRCN-UHFFFAOYSA-N,-2.71,269.96755,-46.78183,470.70685,5.70698,-1137.17389,-0.1781,-0.14874,-1137.22742,-0.17926,-0.14087,1928.697559126,-959.12831,-0.10405,-0.07353
15365,15526,O=C(O)c(c1)c(C(=O)O)cc(c12)cc=3c(c2)=C(C(=O)O)NNC3C(=O)O,YCPLUBGZAUWXBJ-UHFFFAOYSA-N,-1.918,199.84667,-15.97284,382.0225,4.97917,-570.91003,-0.21015,-0.1233,-570.92258,-0.2153,-0.13042,771.706578636,-1513.99767,-0.19802,-0.16193
15366,15527,c1c(N)ccc(c12)c(N)c=3c(c2)=C(N)NNC3N,YEGNMMTTYUBOGJ-UHFFFAOYSA-N,-3.222,231.71759,-14.04288,428.67522,5.36204,-1066.6694,-0.22421,-0.14767,-1066.67961,-0.22075,-0.14391,1372.064155209,-1137.24347,-0.15066,-0.12478
15367,15528,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2S(=O)(=O)O)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,YGVHXAZKDRDDIV-UHFFFAOYSA-N,-0.752,276.70569,-43.18884,502.63181,5.96898,-1136.07836,-0.22702,-0.15064,-1136.11605,-0.23287,-0.15323,1776.240960303,-793.24031,-0.11632,-0.08242
15368,15529,Oc1c(O)cc(O)c(c12)c(O)c=3c(c2)=CNNC3O,YGXTZXLSYCEYFI-UHFFFAOYSA-N,-2.653,284.62757,-34.05792,503.89879,5.97938,-1817.7353,-0.24975,-0.17028,-1817.76784,-0.24077,-0.15843,2145.503473228,-2442.29199,-0.20335,-0.16642
15369,15530,c1cc(N)cc(c12)cc=3c(c2N)=CNNC3N,YGZSHOQYJMRDCQ-UHFFFAOYSA-N,-3.178,223.43412,-32.79284,416.41365,5.26141,-946.71597,-0.17677,-0.11169,-946.74859,-0.1843,-0.1188,1385.517943416,-3689.09571,-0.21576,-0.18123
15370,15531,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3,YICONMYXRCEGOG-UHFFFAOYSA-N,-1.114,347.33688,-34.24185,589.80275,6.68438,-3064.54368,-0.27147,-0.19052,-3064.57572,-0.25558,-0.17467,4009.985365688,-1514.02918,-0.181,-0.15082
15371,15532,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2)=CNNC3N,YIGKBUAOKMOOJV-UHFFFAOYSA-N,-3.81,462.49103,-51.22145,717.76752,7.73456,-4934.71849,-0.28475,-0.22752,-4934.76899,-0.27378,-0.20915,7904.068747128,-1325.61778,-0.16366,-0.13791
15372,15533,c1c(N)c(N)cc(c12)c(N)c=3c(c2)=C(N)NNC3N,YJIIWKUCIBJYOU-UHFFFAOYSA-N,-3.266,223.63051,-13.55156,417.60985,5.27123,-967.52295,-0.22092,-0.14221,-967.53205,-0.22006,-0.1407,1239.20022112,-1166.93341,-0.17027,-0.13362
15373,15534,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3N,YKKOVVRZDZSJLI-UHFFFAOYSA-N,-3.548,309.26713,-30.97795,554.3455,6.39339,-2441.12692,-0.24721,-0.17833,-2441.15483,-0.24293,-0.16824,3110.457760428,-903.83125,-0.10635,-0.07525
15374,15535,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,YKMUGEZDLNOJNE-UHFFFAOYSA-N,-2.187,235.27097,-13.96068,431.89809,5.38849,-1165.81581,-0.22539,-0.14794,-1165.82577,-0.22124,-0.14385,1530.250695421,-947.8285,-0.13242,-0.09946
15375,15536,O=C(O)c(c1)cc(C(=O)O)c(c12)cc=3c(c2)=CNNC3C(=O)O,YKMWZTAEIMPICC-UHFFFAOYSA-N,-2.457,226.89012,-39.96553,425.10146,5.33271,-736.81149,-0.16949,-0.10148,-736.85368,-0.18121,-0.11513,1107.768786475,-968.64584,-0.16386,-0.12476
15376,15537,Nc1c(N)ccc(c12)c(N)c=3c(c2)=CNNC3N,YKTAGAVAEVVPDR-UHFFFAOYSA-N,-3.38,213.92998,-15.45154,406.32112,5.17858,-769.22725,-0.21754,-0.13464,-769.2391,-0.21715,-0.13591,972.910315707,-968.64798,-0.16254,-0.12322
15377,15538,c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,YLUGEYYHCQSGRG-UHFFFAOYSA-N,-1.167,219.76956,-26.2304,413.33753,5.23617,-681.52937,-0.17381,-0.10087,-681.55446,-0.18609,-0.11172,988.145423531,-1818.88098,-0.18505,-0.14461
15378,15539,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,YMIVFRDUXNHUIY-UHFFFAOYSA-N,-0.715,435.5438,-44.295,700.66662,7.59421,-4934.70329,-0.2766,-0.22801,-4934.7463,-0.27031,-0.21305,8107.823040612,-872.65759,-0.12854,-0.09188
15379,15540,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,YMSTVGRTUXBEMU-UHFFFAOYSA-N,-2.119,240.87201,-34.33607,440.81601,5.46168,-947.67763,-0.22211,-0.14149,-947.70762,-0.22873,-0.14874,1478.159260954,-1325.61424,-0.16375,-0.13536
15380,15541,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc=3c(c2)=CNNC3C(=O)O,YOMRYKSGJRUARB-UHFFFAOYSA-N,-2.041,292.10396,-36.80341,520.56806,6.11618,-1817.73504,-0.25099,-0.17076,-1817.77238,-0.23898,-0.15601,2066.714255113,-1166.94642,-0.1675,-0.12916
15381,15542,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3,YOUMFBIILONDFR-UHFFFAOYSA-N,-3.135,344.774,-35.72743,606.93219,6.82495,-3064.53491,-0.25995,-0.19015,-3064.5675,-0.2561,-0.17623,4081.958914981,-3065.71393,-0.22325,-0.18136
15382,15543,Nc1cc(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3N,YPEPJZWZAOKSKU-UHFFFAOYSA-N,-3.887,355.41637,-39.2653,631.9058,7.02991,-3064.54447,-0.27111,-0.20023,-3064.5828,-0.26018,-0.17986,4001.989305568,-903.837,-0.10566,-0.07378
15383,15544,c1c(O)cc(O)c(c12)c(O)c=3c(c2)=C(O)NNC3O,YRGQOQRRPDKCTM-UHFFFAOYSA-N,-2.531,253.35325,-38.605,469.09436,5.69375,-947.69554,-0.2271,-0.14554,-947.72894,-0.22964,-0.14639,1358.77236003,-1014.43652,-0.10058,-0.07025
15384,15545,Fc1c(F)c(F)cc(c12)cc=3c(c2)=CNNC3F,YRIKMEADNYBMKH-UHFFFAOYSA-N,-3.488,220.95954,-34.78794,412.88966,5.23249,-871.55195,-0.17608,-0.11465,-871.5864,-0.18352,-0.12247,1248.951247452,-1137.24052,-0.15326,-0.12947
15385,15546,c1ccc(F)c(c12)c(F)c=3c(c2F)=CNNC3F,YSZVVMWNRFZXQQ-UHFFFAOYSA-N,-3.264,222.90586,-24.25759,416.81921,5.26474,-759.3018,-0.21745,-0.13588,-759.32041,-0.22166,-0.14326,1077.995592062,-1325.58697,-0.1833,-0.15324
15386,15547,O=S(=O)(O)c1cccc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,YUPAFLDZYIQNGE-UHFFFAOYSA-N,-1.587,222.12857,-29.86799,413.70516,5.23918,-736.81359,-0.17164,-0.09518,-736.84615,-0.181,-0.10573,1136.625522345,-848.53397,-0.10916,-0.07661
15387,15548,c1c(O)cc(O)c(c12)c(O)c=3c(c2O)=CNNC3,YVEJUBJUFNRUPO-UHFFFAOYSA-N,-2.626,420.49328,-41.44384,777.64442,8.22595,-4311.36432,-0.29068,-0.21898,-4311.40442,-0.27453,-0.19537,6383.534822646,-1266.087,-0.1729,-0.13538
15388,15549,O=C(O)c1cccc(c12)c(C(=O)O)c=3c(c2C(=O)O)=CNNC3C(=O)O,YVTCKZTWJYXQIK-UHFFFAOYSA-N,-1.814,210.03205,-14.24038,395.29836,5.08812,-769.21356,-0.21495,-0.1308,-769.22347,-0.21836,-0.13509,1009.887147499,-797.50758,-0.13212,-0.0984
15389,15550,Fc1c(F)c(F)cc(c12)c(F)c=3c(c2F)=CNNC3F,YYDUYRKFMQZTNT-UHFFFAOYSA-N,-3.691,248.85102,-44.29932,449.12902,5.5299,-902.73217,-0.1473,-0.08124,-902.7771,-0.15723,-0.09345,1529.884793591,-1702.4028,-0.18433,-0.15387
15390,15551,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,ZAGDPVZCVOSAOZ-UHFFFAOYSA-N,-0.924,380.04752,-41.0702,621.96908,6.94836,-3687.92153,-0.25703,-0.20022,-3687.96299,-0.25832,-0.18485,5331.113655466,-2442.29178,-0.20296,-0.16137
15391,15552,c1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=CNNC3N,ZAZKQPRKQROYFJ-UHFFFAOYSA-N,-3.82,232.13478,-50.00387,433.48337,5.4015,-1021.86248,-0.16629,-0.10164,-1021.91448,-0.17995,-0.11682,1499.727193216,-1067.801,-0.16763,-0.1288
15392,15553,Nc1c(N)c(N)c(N)c(c12)c(N)c=3c(c2N)=C(N)NNC3N,ZCMZKCYDISVGOS-UHFFFAOYSA-N,-3.342,224.58624,-33.05317,415.96578,5.25773,-736.82284,-0.16182,-0.09703,-736.85639,-0.17108,-0.10802,1123.842309215,-1818.87306,-0.18903,-0.15593
15393,15554,O=C(O)c(c1)ccc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,ZCNPCKBPOUEFOL-UHFFFAOYSA-N,-2.35,283.62135,-35.97733,502.12349,5.96481,-1817.72174,-0.24002,-0.16265,-1817.75534,-0.2377,-0.15926,2141.288012453,-968.65224,-0.16295,-0.12562
15394,15555,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3,ZCXNXYGCGJEGAR-UHFFFAOYSA-N,-2.15,298.48713,-30.64846,512.15523,6.04714,-2441.11671,-0.25598,-0.18725,-2441.14423,-0.24863,-0.17828,3246.158971607,-947.82376,-0.12403,-0.09229
15395,15556,Nc1ccc(N)c(c12)c(N)c=3c(c2N)=CNNC3N,ZDJYSWLEPIJEMC-UHFFFAOYSA-N,-3.808,233.23794,-41.23389,431.64446,5.38641,-792.11772,-0.16478,-0.08782,-792.16187,-0.17718,-0.10163,1239.764423656,-1067.80478,-0.16538,-0.12656
15396,15557,Fc1c(F)c(F)c(F)c(c12)c(F)c=3c(c2F)=CNNC3F,ZDXDYBYWPWUWHZ-UHFFFAOYSA-N,-3.507,299.1308,-54.60393,537.82449,6.2578,-1324.45625,-0.23251,-0.15982,-1324.50585,-0.23833,-0.15789,2178.691529968,-722.34445,-0.13731,-0.09891
15397,15558,c1cc(O)cc(c12)cc=3c(c2)=C(O)NNC3O,ZGYTVKOHUUMFJV-UHFFFAOYSA-N,-2.354,383.35564,-38.76704,680.64585,7.42991,-3687.93869,-0.27775,-0.19991,-3687.976,-0.26329,-0.18234,5105.676093161,-647.19325,-0.14369,-0.10514
15398,15559,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=C(C(=O)O)NNC3C(=O)O,ZHYLHLVMIRVYMI-UHFFFAOYSA-N,-1.883,241.49978,-32.88805,442.53682,5.4758,-847.43502,-0.1447,-0.08242,-847.46974,-0.15735,-0.09507,1394.74192841,-947.81582,-0.12563,-0.08916
15399,15560,c1cc(S(=O)(=O)O)cc(c12)cc=3c(c2S(=O)(=O)O)=CNNC3S(=O)(=O)O,ZJRONEZQZXSENC-UHFFFAOYSA-N,-1.093,218.27854,-15.05792,408.82556,5.19914,-868.3643,-0.21715,-0.13938,-868.37532,-0.21688,-0.14068,1116.677424829,-2442.30024,-0.1982,-0.16207
15400,15561,c1c(F)c(F)c(F)c(c12)cc=3c(c2F)=CNNC3F,ZMLQFZDXWMFCMC-UHFFFAOYSA-N,-3.591,229.80816,-13.41843,426.73084,5.34608,-1066.66743,-0.2229,-0.14641,-1066.67684,-0.22001,-0.14332,1375.681860718,-797.50461,-0.13476,-0.09912
15401,15562,c1cccc(c12)cc=3c(c2)=C(S(=O)(=O)O)NNC3S(=O)(=O)O,ZMYCHLQGMWZKOP-UHFFFAOYSA-N,-1.229,315.62629,-34.98058,563.9855,6.4725,-2441.13855,-0.2517,-0.17892,-2441.17072,-0.24763,-0.16878,3051.572155732,-3065.72188,-0.21757,-0.18203
15402,15563,c1cc(F)c(F)c(c12)cc=3c(c2)=C(F)NNC3F,ZNLKGQYAVDWTOH-UHFFFAOYSA-N,-3.108,268.55693,-43.20069,482.71883,5.80556,-1136.05961,-0.22422,-0.14673,-1136.09899,-0.23132,-0.15227,1854.182656862,-869.49415,-0.15913,-0.11942
15403,15564,Oc1cc(O)cc(c12)c(O)c=3c(c2O)=CNNC3O,ZOBSCLCDSADNQI-UHFFFAOYSA-N,-2.57,241.6745,-41.859,445.24993,5.49806,-847.42233,-0.15141,-0.08457,-847.46723,-0.16648,-0.09925,1377.024201133,-968.65384,-0.16267,-0.12348
15404,15565,c1c(F)c(F)cc(c12)c(F)c=3c(c2)=C(F)NNC3F,ZOKLPQAOKKAALQ-UHFFFAOYSA-N,-3.639,220.92705,-36.97569,414.76152,5.24785,-871.54223,-0.17648,-0.11186,-871.57912,-0.18622,-0.12483,1235.497249491,-1513.99029,-0.19803,-0.16343
15405,15566,c1c(O)ccc(c12)c(O)c=3c(c2)=CNNC3,ZOPLYDYTUQEWEH-UHFFFAOYSA-N,-2.848,358.1919,-39.88053,637.80662,7.07833,-3064.53779,-0.26853,-0.18917,-3064.57583,-0.25423,-0.17272,3937.603140982,-1137.1918,-0.17747,-0.14802
15406,15567,c1cccc(c12)cc=3c(c2)=CNNC3O,ZQQPCEHRWKCMMC-UHFFFAOYSA-N,-2.337,294.99341,-55.58568,520.80018,6.11809,-1324.4634,-0.22869,-0.16625,-1324.5154,-0.24122,-0.16226,2253.526345795,-570.9199,-0.20982,-0.12302
15407,15568,Oc1cc(O)c(O)c(c12)c(O)c=3c(c2O)=CNNC3,ZRKBYQYDATWBHY-UHFFFAOYSA-N,-2.611,312.23631,-63.64631,542.56635,6.29672,-1512.84022,-0.23701,-0.16959,-1512.90016,-0.24502,-0.1685,2749.184009127,-1066.68878,-0.22343,-0.14681
15408,15569,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc=3c(c2)=CNNC3S(=O)(=O)O,ZSOAPPDQQIMWGT-UHFFFAOYSA-N,-1.0,225.16723,-39.69242,418.9283,5.28205,-946.7202,-0.17731,-0.11006,-946.76027,-0.18511,-0.1168,1380.204834756,-1136.0995,-0.22735,-0.15018
15409,15570,c1c(O)ccc(c12)cc=3c(c2O)=CNNC3O,ZSQJVODCLSHQFL-UHFFFAOYSA-N,-2.552,246.82165,-38.9689,452.49941,5.55756,-847.44588,-0.14866,-0.08516,-847.48589,-0.16261,-0.1001,1358.630599942,-1817.75822,-0.25049,-0.16933
15410,15571,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c=3c(c2)=CNNC3S(=O)(=O)O,ZWTFBIAEKTUMRE-UHFFFAOYSA-N,-0.99,362.76868,-42.95944,631.1989,7.02411,-3064.53174,-0.26723,-0.19316,-3064.57406,-0.25452,-0.17561,3939.770173137,-946.73465,-0.17626,-0.11112
15411,15572,c1ccc(F)c(c12)c(F)c=3c(c2)=CNNC3F,ZXBMFHTYQRUDJV-UHFFFAOYSA-N,-2.798,232.7322,-13.46767,434.52541,5.41005,-1066.6797,-0.22576,-0.14631,-1066.68923,-0.22194,-0.14143,1349.694534207,-3064.58041,-0.27012,-0.18904
15412,15573,c1c(F)ccc(c12)c(F)c=3c(c2F)=CNNC3F,ZXQJFNSYZSMTON-UHFFFAOYSA-N,-3.246,251.96693,-43.99731,457.72974,5.60048,-902.74343,-0.13792,-0.07706,-902.78845,-0.15094,-0.09301,1516.965295241,-4934.77167,-0.28396,-0.22556
15413,15574,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc=3c(c2C(=O)O)=CNNC3C(=O)O,ZXVHILPXTCVSJF-UHFFFAOYSA-N,-2.2,324.48869,-36.02905,568.97053,6.51341,-2441.14025,-0.25886,-0.17624,-2441.17382,-0.2452,-0.16403,2930.604798303,-967.5402,-0.22025,-0.14153
15414,15575,c1ccc(C(=O)O)c(c12)c(C(=O)O)c=3c(c2)=CNNC3C(=O)O,ZYLKKVXGJASOEP-UHFFFAOYSA-N,-2.175,214.99825,-29.11405,403.60584,5.1563,-796.38246,-0.1802,-0.12079,-796.41088,-0.18512,-0.12721,1119.959124602,-2441.15591,-0.24785,-0.17693
15415,15576,c1cccc(c12)cc3c(n2)cncc3,LWDXILFPCHCUNV-UHFFFAOYSA-N,-2.773,315.52289,-63.68477,546.88448,6.33216,-1512.8507,-0.23795,-0.17566,-1512.90865,-0.24748,-0.17067,2706.686124878,-1165.83475,-0.22459,-0.14706
15416,15577,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)ncc3F,AARYVEKUPOAHIH-UHFFFAOYSA-N,-4.242,227.28469,-28.12857,427.18239,5.34979,-759.30157,-0.21946,-0.13402,-759.32571,-0.22197,-0.13775,1054.569784218,-736.82841,-0.16932,-0.10122
15417,15578,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,AAWXPRRERSRQLT-UHFFFAOYSA-N,-3.012,219.07872,-36.85158,411.43467,5.22055,-871.55054,-0.17718,-0.10763,-871.58705,-0.18568,-0.11987,1247.081770409,-769.24002,-0.21706,-0.1342
15418,15579,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,ABBCVZPWLYQBBJ-UHFFFAOYSA-N,-1.622,230.06255,-43.09846,425.04699,5.33226,-1021.85618,-0.17483,-0.11397,-1021.90066,-0.18133,-0.12055,1518.151927421,-681.54571,-0.17372,-0.10078
15419,15580,Oc1c(O)ccc(c12)c(O)c3c(n2)cnc(O)c3O,ACIWGTZBOGXJRJ-UHFFFAOYSA-N,-2.917,212.59913,-27.38421,398.48424,5.11427,-796.39278,-0.1877,-0.11345,-796.42004,-0.19555,-0.12024,1138.378994378,-4934.75501,-0.27625,-0.22609
15420,15581,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,ACJQXVZWLLFDBU-UHFFFAOYSA-N,-0.683,216.50856,-15.49858,403.91276,5.15882,-868.36204,-0.2153,-0.13569,-868.37369,-0.21586,-0.13823,1132.068542423,-947.69491,-0.22174,-0.14102
15421,15582,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,ADNUBAUTKDIBMQ-UHFFFAOYSA-N,-0.769,237.73038,-35.1955,439.8187,5.45349,-792.12776,-0.15537,-0.09347,-792.16288,-0.1668,-0.10954,1223.127623247,-1817.75696,-0.25136,-0.16994
15422,15583,c1c(F)ccc(c12)c(F)c3c(n2)cnc(F)c3F,ADQUIEQTHMLPJO-UHFFFAOYSA-N,-4.174,386.32421,-43.63474,640.26769,7.09853,-3687.92537,-0.27483,-0.20837,-3687.96764,-0.26174,-0.19233,5212.966335858,-3064.5698,-0.26042,-0.18871
15423,15584,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,AEFWVNRKKSSMIY-UHFFFAOYSA-N,-1.003,218.33277,-14.16495,409.9407,5.20829,-868.37536,-0.21766,-0.1381,-868.38602,-0.21714,-0.1395,1116.006593074,-3064.57994,-0.27121,-0.1987
15424,15585,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ncc3F,AERAVDKHWCRERH-UHFFFAOYSA-N,-4.606,223.72849,-14.12131,417.31131,5.26878,-967.52744,-0.22206,-0.13898,-967.53744,-0.22153,-0.13827,1246.704257417,-947.71449,-0.22764,-0.14489
15425,15586,c1c(N)cc(N)c(c12)cc3c(n2)cncc3N,AFEAEROQLOYGBP-UHFFFAOYSA-N,-3.372,218.52564,-32.49799,408.24623,5.19438,-871.5591,-0.1779,-0.11399,-871.59097,-0.1834,-0.12185,1255.629551437,-871.56836,-0.17564,-0.1141
15426,15587,c1cc(F)cc(c12)cc3c(n2)cnc(F)c3,AFTZEXHALQGLFV-UHFFFAOYSA-N,-3.627,336.79037,-74.24038,579.40768,6.59907,-1701.22788,-0.24521,-0.17565,-1701.29645,-0.25151,-0.17279,3197.548235237,-759.31626,-0.21708,-0.13547
15427,15588,c1cc(N)cc(c12)cc3c(n2)c(N)ncc3,AGMFCHSJVIRXAY-UHFFFAOYSA-N,-2.702,271.24347,-45.47787,492.46755,5.88557,-1136.07348,-0.22956,-0.15575,-1136.11372,-0.23608,-0.15495,1766.261812234,-736.82907,-0.17135,-0.09494
15428,15589,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,AGWKAICXNQFCDI-UHFFFAOYSA-N,-0.78,271.63201,-42.70798,491.05484,5.87397,-1136.06479,-0.22792,-0.15309,-1136.10304,-0.23147,-0.15306,1797.347892438,-4311.41387,-0.28975,-0.21685
15429,15590,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,AHAGHGFFFBIJLY-UHFFFAOYSA-N,-2.973,236.13851,-39.21669,436.19924,5.42379,-792.13076,-0.15012,-0.08575,-792.17073,-0.16241,-0.10302,1234.913846311,-769.22664,-0.21449,-0.13039
15430,15591,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,AHAWCTAZGIUEAI-UHFFFAOYSA-N,-1.955,259.43311,-49.26662,467.99414,5.68472,-958.04101,-0.13709,-0.07531,-958.09147,-0.15037,-0.09037,1658.311027028,-902.7518,-0.147,-0.0809
15431,15592,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,AHEMCOMFIZPJLG-UHFFFAOYSA-N,-0.993,227.11785,-38.91531,424.70496,5.32946,-736.82201,-0.15467,-0.09036,-736.86231,-0.16814,-0.10596,1104.324662067,-3687.96284,-0.25714,-0.19848
15432,15593,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,AHFSCLUTDPDEDR-UHFFFAOYSA-N,-0.972,212.57618,-27.79593,397.55081,5.10661,-796.39076,-0.18381,-0.11427,-796.41812,-0.18746,-0.12193,1139.376774796,-1021.88325,-0.16568,-0.10117
15433,15594,c1cc(C(=O)O)cc(c12)cc3c(n2)cnc(c3)C(=O)O,AHLLPAVFXOPGLP-UHFFFAOYSA-N,-3.15,281.31295,-47.46504,513.41395,6.05747,-1136.07794,-0.22921,-0.15038,-1136.12076,-0.23201,-0.15005,1741.543138299,-736.83859,-0.16179,-0.09677
15434,15595,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)ncc3,AHYAZLZITQLVIQ-UHFFFAOYSA-N,-2.923,219.99979,-24.45473,412.18293,5.22669,-681.52502,-0.16442,-0.10352,-681.54629,-0.17324,-0.117,988.954387987,-1817.74419,-0.24078,-0.16193
15435,15596,c1cccc(c12)cc3c(n2)cncc3C(=O)O,AIOWJEZBWBIHQE-UHFFFAOYSA-N,-3.274,337.89563,-74.87903,584.75683,6.64297,-1701.21715,-0.23731,-0.16468,-1701.28616,-0.24421,-0.1672,3207.293135177,-2441.14501,-0.25535,-0.18625
15436,15597,c1ccc(N)c(c12)c(N)c3c(n2)cncc3N,AIPUOZNKQWTDRD-UHFFFAOYSA-N,-3.238,213.81935,-27.69574,401.42279,5.13838,-796.39837,-0.18889,-0.11905,-796.42469,-0.1935,-0.12423,1123.139271825,-792.13632,-0.1644,-0.0875
15437,15598,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,AIYCLXXHSSYNNY-UHFFFAOYSA-N,-0.598,242.27665,-44.40788,446.21889,5.50602,-847.41997,-0.15085,-0.08766,-847.46699,-0.16252,-0.10442,1367.32593065,-1324.48181,-0.23285,-0.159
15438,15599,c1cccc(c12)c(F)c3c(n2)cncc3F,AJCJDTGDXYJPCY-UHFFFAOYSA-N,-3.665,221.81328,-14.50209,413.20216,5.23505,-967.51022,-0.22001,-0.13951,-967.52006,-0.21922,-0.13962,1257.615531096,-3687.98127,-0.27724,-0.19822
15439,15600,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3,AJYSGZBPMMXYMC-UHFFFAOYSA-N,-4.194,381.84165,-46.85,647.00329,7.15381,-3687.91894,-0.27547,-0.21164,-3687.96589,-0.26333,-0.19518,5265.776655828,-847.4536,-0.14439,-0.08237
15440,15601,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,AKDJHNIFXOMRKW-UHFFFAOYSA-N,-0.765,250.93666,-43.09089,456.26398,5.58845,-902.72947,-0.14912,-0.08319,-902.77442,-0.16175,-0.09765,1508.686795934,-868.38039,-0.21658,-0.13877
15441,15602,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)nc(O)c3O,AKETWDPGMYOFRR-UHFFFAOYSA-N,-3.071,232.65653,-34.24136,427.17272,5.34971,-792.12058,-0.15489,-0.09339,-792.15608,-0.16423,-0.1059,1256.083982255,-1066.68465,-0.22224,-0.14582
15442,15603,Nc1c(N)ccc(c12)c(N)c3c(n2)cncc3,ALDGNAAVODMMQA-UHFFFAOYSA-N,-3.428,222.04642,-40.33284,418.69572,5.28014,-871.55371,-0.17775,-0.10812,-871.59452,-0.18769,-0.12096,1230.986727205,-2441.16789,-0.25244,-0.17779
15443,15604,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,ALHKIRSJPOJLMJ-UHFFFAOYSA-N,-1.778,214.83469,-26.25726,402.73394,5.14914,-796.38822,-0.19261,-0.11872,-796.41334,-0.19581,-0.12426,1115.945224028,-1136.08166,-0.22408,-0.14608
15444,15605,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,ALVRFZVFSWIWJQ-UHFFFAOYSA-N,-0.875,374.17529,-38.08468,613.13402,6.87585,-3687.92053,-0.27104,-0.21282,-3687.95627,-0.25856,-0.19584,5333.196423824,-847.44158,-0.15124,-0.08445
15445,15606,c1c(N)c(N)cc(c12)c(N)c3c(n2)cncc3N,AMFUZULMQKYVTI-UHFFFAOYSA-N,-3.676,284.89423,-34.17302,503.85628,5.97903,-1817.73719,-0.25201,-0.16982,-1817.76996,-0.24124,-0.15708,2124.346738655,-871.5595,-0.17592,-0.11148
15446,15607,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,AMFWUOUPNXGULC-UHFFFAOYSA-N,-3.08,325.22108,-63.84926,576.39134,6.57431,-1512.8519,-0.23262,-0.16147,-1512.90943,-0.24361,-0.16378,2646.056241855,-3064.5731,-0.26728,-0.18764
15447,15608,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,AMHDQKOOKRQPFH-UHFFFAOYSA-N,-0.642,331.9352,-72.33565,619.52917,6.92834,-1701.21547,-0.23772,-0.17933,-1701.28206,-0.2496,-0.17789,3289.217336515,-1324.48805,-0.22959,-0.16545
15448,15609,c1ccc(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,AMTISMSLBZXFHE-UHFFFAOYSA-N,-4.173,219.44358,-15.39976,412.55737,5.22976,-868.37354,-0.21631,-0.14079,-868.38554,-0.21465,-0.14074,1105.129097877,-1512.867,-0.23733,-0.16891
15449,15610,Fc1ccc(F)c(c12)cc3c(n2)cncc3F,ANELPVICGMPHHO-UHFFFAOYSA-N,-3.687,219.37206,-35.64399,410.11415,5.20971,-871.55578,-0.18503,-0.11517,-871.59119,-0.18981,-0.12166,1239.621862145,-946.74016,-0.17674,-0.10945
15450,15611,Fc1c(F)ccc(c12)c(F)c3c(n2)cnc(F)c3F,ANLWPIYUMMWUQP-UHFFFAOYSA-N,-4.432,257.33991,-45.73062,461.9998,5.63553,-958.03061,-0.14155,-0.07611,-958.0773,-0.15385,-0.08956,1673.786867484,-847.46514,-0.14862,-0.0852
15451,15612,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,AONSAMYGJIKQFJ-UHFFFAOYSA-N,-1.133,205.80477,-20.00889,392.77192,5.06739,-646.07682,-0.19773,-0.12194,-646.0934,-0.20449,-0.12959,872.987592045,-3064.56793,-0.26701,-0.1918
15452,15613,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,AOSFNDNETRBDPX-UHFFFAOYSA-N,-2.893,230.48854,-13.73271,426.53758,5.3445,-1066.68092,-0.22142,-0.14537,-1066.691,-0.21726,-0.14294,1383.831372981,-1066.69729,-0.22509,-0.14574
15453,15614,c1c(N)cc(N)c(c12)c(N)c3c(n2)cnc(N)c3N,AOTSSFUPLDNICX-UHFFFAOYSA-N,-3.914,232.4757,-33.85843,427.51759,5.35254,-792.11684,-0.15097,-0.09459,-792.15127,-0.15842,-0.10733,1257.399797131,-902.76217,-0.13775,-0.07687
15454,15615,c1cc(O)c(O)c(c12)cc3c(n2)cnc(O)c3O,APMUUIILZICEJF-UHFFFAOYSA-N,-3.0,218.82755,-15.8081,410.75669,5.21498,-868.35922,-0.21824,-0.13814,-868.37113,-0.21741,-0.13902,1113.632903411,-2441.17011,-0.25784,-0.17516
15455,15616,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,APTPADHUCWPSHF-UHFFFAOYSA-N,-0.792,341.78937,-74.78322,622.25297,6.95069,-1701.21691,-0.23819,-0.17,-1701.28584,-0.24503,-0.17143,3191.035790701,-796.39837,-0.17969,-0.12026
15456,15617,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,APYDPJFKRIWDMN-UHFFFAOYSA-N,-3.04,338.0575,-73.01921,592.50706,6.70657,-1701.23095,-0.23572,-0.17813,-1701.29817,-0.2505,-0.17522,3217.159582033,-1512.87648,-0.23855,-0.17467
15457,15618,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,AQGGCYJCHOXZCP-UHFFFAOYSA-N,-2.937,205.84435,-14.93015,391.27454,5.0551,-670.06307,-0.21335,-0.12881,-670.07391,-0.21733,-0.13385,880.369811362,-759.31654,-0.21893,-0.13359
15458,15619,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)nc(c3)O,AQSXLJRXAUSZEA-UHFFFAOYSA-N,-2.874,235.39917,-39.46348,435.27601,5.41621,-792.11395,-0.15475,-0.10206,-792.15472,-0.16473,-0.11433,1241.076214372,-871.56643,-0.17679,-0.10737
15459,15620,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)nc(c3)N,AQVBHUPJYZVOKV-UHFFFAOYSA-N,-3.979,235.10137,-39.92072,437.01837,5.43051,-792.11655,-0.15929,-0.10143,-792.15724,-0.16827,-0.11597,1231.437776042,-1021.87741,-0.17409,-0.1132
15460,15621,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,ARVMITPPMNOHKE-UHFFFAOYSA-N,-0.864,225.20885,-43.01726,421.09907,5.29986,-946.71249,-0.17255,-0.10055,-946.75683,-0.18186,-0.11378,1381.977593036,-796.40755,-0.1874,-0.11303
15461,15622,c1c(F)c(F)cc(c12)cc3c(n2)c(F)nc(F)c3F,ASCSKZXIYCCLLA-UHFFFAOYSA-N,-4.463,362.09969,-46.61926,616.94316,6.90711,-3064.55844,-0.27263,-0.19334,-3064.60473,-0.25955,-0.17521,3985.000283516,-868.37753,-0.21472,-0.13508
15462,15623,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,ATCDAGFBTHZRBG-UHFFFAOYSA-N,-4.02,344.80436,-33.5977,569.2262,6.51551,-3064.50957,-0.24714,-0.18559,-3064.54122,-0.24622,-0.17615,4224.32795282,-792.14675,-0.15513,-0.09346
15463,15624,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,ATMMVJAHTRXZST-UHFFFAOYSA-N,-1.053,212.77712,-15.30807,402.51086,5.14731,-769.21867,-0.21783,-0.13351,-769.22962,-0.21923,-0.13579,982.758347151,-3687.96677,-0.27367,-0.2067
15464,15625,Oc1c(O)cc(O)c(c12)cc3c(n2)cncc3,ATTSUXYLKIJSRT-UHFFFAOYSA-N,-3.069,250.82437,-43.39415,453.48021,5.56561,-902.73863,-0.14904,-0.07689,-902.78359,-0.16315,-0.09114,1519.499017717,-868.39121,-0.21702,-0.1375
15465,15626,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,ATXUQFJEQCBVMU-UHFFFAOYSA-N,-2.936,225.74744,-15.10581,420.23196,5.29275,-967.51925,-0.22178,-0.14168,-967.53098,-0.21873,-0.14013,1240.945955427,-967.54281,-0.2215,-0.13852
15466,15627,c1cccc(c12)cc3c(n2)cnc(c3)C(=O)O,AUASTTGXPALXPO-UHFFFAOYSA-N,-3.291,221.75966,-39.50933,417.36995,5.26926,-871.54823,-0.17224,-0.10861,-871.58851,-0.18414,-0.12263,1246.215115998,-871.57456,-0.17756,-0.11362
15467,15628,c1cc(O)c(O)c(c12)c(O)c3c(n2)cnc(c3)O,AUJLUDCCXXIBOC-UHFFFAOYSA-N,-2.942,240.52131,-37.04463,438.91546,5.44608,-847.421,-0.1505,-0.08593,-847.46101,-0.16207,-0.09871,1390.658393529,-1701.25905,-0.24561,-0.17492
15468,15629,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)ncc3O,AVPXFFUKIBFJIG-UHFFFAOYSA-N,-2.917,251.52567,-40.68001,457.97495,5.60249,-902.73687,-0.13831,-0.07546,-902.78067,-0.15464,-0.09038,1517.389256478,-1136.09586,-0.23016,-0.15497
15469,15630,Oc1cccc(c12)c(O)c3c(n2)cncc3O,AVUHSSUPAUXJBF-UHFFFAOYSA-N,-3.388,290.88528,-53.98572,514.84211,6.06919,-1324.4688,-0.23557,-0.17081,-1324.51773,-0.24458,-0.16465,2227.227097976,-1136.08694,-0.22808,-0.15235
15470,15631,Fc1ccc(F)c(c12)c(F)c3c(n2)cncc3,AVZOJKUJWWBMBR-UHFFFAOYSA-N,-3.761,216.33698,-32.14249,406.33143,5.17867,-681.51446,-0.17549,-0.10147,-681.54774,-0.18158,-0.113,995.537951218,-792.14938,-0.14983,-0.08564
15471,15632,Nc1c(N)c(N)cc(c12)cc3c(n2)cnc(c3)N,AWEIQRLZKLDAKE-UHFFFAOYSA-N,-3.621,340.0261,-72.89679,598.81508,6.75834,-1701.21749,-0.2386,-0.17324,-1701.28446,-0.24669,-0.17191,3177.684276423,-958.06117,-0.1369,-0.07519
15472,15633,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,AWKYHWMURZKVQD-UHFFFAOYSA-N,-0.667,232.86056,-32.8001,425.93227,5.33953,-792.13717,-0.15188,-0.08173,-792.16867,-0.16077,-0.09452,1264.119549496,-736.83879,-0.15456,-0.09053
15473,15634,Fc1cccc(c12)c(F)c3c(n2)cnc(F)c3,AXOYYMYKCVYSHK-UHFFFAOYSA-N,-3.751,225.58295,-36.95286,421.24339,5.30105,-946.70443,-0.17035,-0.11606,-946.74204,-0.17865,-0.12515,1370.723647624,-796.40604,-0.18343,-0.11383
15474,15635,c1cc(F)cc(c12)c(F)c3c(n2)c(F)ncc3F,AYFRLDAKPASUJS-UHFFFAOYSA-N,-4.076,403.79318,-47.82745,696.02589,7.55613,-3687.93994,-0.28507,-0.21008,-3687.98898,-0.26463,-0.18401,5004.717065809,-1136.10074,-0.22923,-0.14972
15475,15636,Oc1ccc(O)c(c12)c(O)c3c(n2)cnc(c3)O,AZBLXMOXAQOMOX-UHFFFAOYSA-N,-2.981,272.1286,-43.4567,490.92243,5.87289,-1136.08396,-0.23011,-0.15145,-1136.12091,-0.23759,-0.15623,1781.652974512,-681.54099,-0.16436,-0.10356
15476,15637,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,AZEQZRQXMREZGU-UHFFFAOYSA-N,-2.398,216.24346,-32.89422,408.5354,5.19676,-796.38607,-0.1821,-0.11551,-796.41868,-0.19199,-0.1254,1101.799934193,-1701.24839,-0.23676,-0.16382
15477,15638,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,AZEYTQFOGGPDLG-UHFFFAOYSA-N,-2.923,216.41204,-27.32875,407.11341,5.18509,-796.40669,-0.18706,-0.11845,-796.43243,-0.19378,-0.12436,1118.715925466,-796.41504,-0.18833,-0.11846
15478,15639,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,AZIKWWFIJWMUEJ-UHFFFAOYSA-N,-2.941,218.20658,-32.83262,410.43875,5.21238,-681.51062,-0.17122,-0.10479,-681.54356,-0.17868,-0.11788,987.684347401,-847.43974,-0.15049,-0.08752
15479,15640,Nc1cc(N)cc(c12)c(N)c3c(n2)cnc(c3)N,BADFCSMGPCTFGK-UHFFFAOYSA-N,-3.707,229.58872,-13.7376,425.8643,5.33897,-1066.66935,-0.22663,-0.14218,-1066.67877,-0.22333,-0.14008,1380.142779023,-967.52558,-0.21938,-0.13896
15480,15641,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,BAOJWEWJJLGUCB-UHFFFAOYSA-N,-4.059,207.88646,-22.98597,390.65636,5.05003,-721.23309,-0.19603,-0.11954,-721.25489,-0.19925,-0.12448,1011.267762222,-3687.95869,-0.27497,-0.21019
15481,15642,c1c(N)ccc(c12)c(N)c3c(n2)cnc(c3)N,BDTGTEMXOSRVQW-UHFFFAOYSA-N,-3.395,288.48943,-54.17054,508.56748,6.0177,-1324.45657,-0.23972,-0.16686,-1324.50627,-0.24031,-0.16443,2295.779324162,-902.75105,-0.14872,-0.08292
15482,15643,Oc1ccc(O)c(c12)c(O)c3c(n2)cncc3,BDZRZXZUOBMMNZ-UHFFFAOYSA-N,-3.197,237.06655,-31.56853,438.69352,5.44426,-792.13175,-0.1559,-0.09694,-792.16429,-0.16643,-0.10977,1243.398764223,-792.13802,-0.15481,-0.09306
15483,15644,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,BEIFCUDFRQCDHL-UHFFFAOYSA-N,-2.865,241.91383,-12.85258,442.80555,5.478,-1264.97077,-0.22703,-0.15322,-1264.97931,-0.22034,-0.14689,1669.013074626,-871.5709,-0.17732,-0.10776
15484,15645,Nc1cccc(c12)cc3c(n2)cnc(c3)N,BEQUOCWHEMOCJX-UHFFFAOYSA-N,-2.661,349.56822,-79.66395,646.52909,7.14992,-1889.59392,-0.24319,-0.18146,-1889.66842,-0.25314,-0.18159,3848.589106607,-796.40369,-0.192,-0.11814
15485,15646,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,BEWQHCIXPUGQPV-UHFFFAOYSA-N,-2.224,254.85388,-41.87743,463.59249,5.6486,-902.74286,-0.14923,-0.08649,-902.78504,-0.16173,-0.10063,1499.813617737,-3687.96167,-0.27088,-0.21123
15486,15647,Oc1cccc(c12)c(O)c3c(n2)cnc(c3)O,BFXBTDHECHXLNN-UHFFFAOYSA-N,-3.396,315.58997,-61.12924,546.58641,6.32971,-1512.85222,-0.23968,-0.1731,-1512.90799,-0.24874,-0.17223,2699.55546205,-1817.75933,-0.25123,-0.16895
15487,15648,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cnc(c3)N,BGCBWPSIIFSVHB-UHFFFAOYSA-N,-3.936,237.62985,-37.78043,437.95071,5.43816,-792.13499,-0.13344,-0.08781,-792.16967,-0.14638,-0.10383,1239.794754037,-1512.87868,-0.23263,-0.16085
15488,15649,c1cc(F)c(F)c(c12)c(F)c3c(n2)cncc3F,BGLCKHCLLINCSU-UHFFFAOYSA-N,-4.041,241.62898,-12.31149,444.41322,5.4912,-1264.97043,-0.22907,-0.15234,-1264.97802,-0.22302,-0.14581,1658.897445271,-1701.24676,-0.2384,-0.17827
15489,15650,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,BGTMBQIXSKYSTL-UHFFFAOYSA-N,-0.68,235.86765,-13.27451,432.74089,5.3954,-1165.81074,-0.22783,-0.14651,-1165.81979,-0.22298,-0.1427,1528.200419448,-868.3895,-0.21572,-0.14017
15490,15651,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cnc(N)c3N,BGVIGZJMHXPIGQ-UHFFFAOYSA-N,-4.002,393.92445,-51.10771,669.55744,7.33891,-3687.91798,-0.27196,-0.2094,-3687.96894,-0.26194,-0.19393,5228.807743622,-871.5723,-0.18438,-0.11451
15491,15652,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cncc3,BJBSZJIKZGAONG-UHFFFAOYSA-N,-3.702,218.32298,-14.35822,410.28785,5.21114,-868.38015,-0.22103,-0.13437,-868.39067,-0.22112,-0.13587,1115.620607747,-958.05023,-0.14127,-0.07597
15492,15653,c1cc(O)c(O)c(c12)cc3c(n2)c(O)nc(c3)O,BJDLGMSNCISYFY-UHFFFAOYSA-N,-2.905,319.11743,-63.86959,559.88089,6.43881,-1512.8384,-0.23316,-0.16016,-1512.89632,-0.23956,-0.16357,2711.239743103,-646.08937,-0.19736,-0.12163
15493,15654,Oc1c(O)c(O)cc(c12)cc3c(n2)cncc3,BKHGXOPIVLITPT-UHFFFAOYSA-N,-2.986,209.72117,-24.96497,395.49399,5.08973,-721.22539,-0.18367,-0.12409,-721.24857,-0.18889,-0.13,1001.647166176,-1066.7006,-0.22066,-0.14451
15494,15655,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,BKXANTCWPBHZCJ-UHFFFAOYSA-N,-0.774,219.19519,-14.99879,411.69074,5.22265,-868.36647,-0.22227,-0.13704,-868.37716,-0.22191,-0.13693,1097.186540279,-792.1337,-0.15084,-0.09427
15495,15656,O=S(=O)(O)c1cccc(c12)cc3c(n2)cncc3S(=O)(=O)O,BLKQRGBBMRVYDF-UHFFFAOYSA-N,-1.844,230.47818,-37.36148,427.13032,5.34936,-1021.86174,-0.16969,-0.11239,-1021.90033,-0.17759,-0.12185,1507.726663987,-868.375,-0.21755,-0.13745
15496,15657,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,BLQLMMSOSIMPSN-UHFFFAOYSA-N,-2.976,218.16436,-37.56412,407.44641,5.18782,-871.55299,-0.18404,-0.10885,-871.59257,-0.19304,-0.11613,1254.203993102,-1701.24983,-0.23857,-0.16926
15497,15658,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,BMJJNHAZMAUBRG-UHFFFAOYSA-N,-2.152,224.99852,-14.03118,420.20984,5.29256,-967.51973,-0.21935,-0.1458,-967.52974,-0.21656,-0.14405,1236.969882353,-1701.26191,-0.2364,-0.17698
15498,15659,Fc1ccc(F)c(c12)cc3c(n2)cnc(F)c3,BODGNPHUKUOTFM-UHFFFAOYSA-N,-3.773,243.76475,-33.39523,447.44782,5.5161,-947.68367,-0.22613,-0.14846,-947.71219,-0.22865,-0.14998,1429.486253729,-670.07453,-0.21292,-0.12847
15499,15660,Oc1cc(O)cc(c12)c(O)c3c(n2)cnc(c3)O,BOUXKPJGDUJFLJ-UHFFFAOYSA-N,-2.959,249.26578,-46.17775,455.37855,5.58119,-902.71831,-0.14861,-0.08367,-902.767,-0.16071,-0.09903,1513.15445905,-792.13254,-0.15455,-0.10165
15500,15661,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3N,BPCPVUGEFMCFHU-UHFFFAOYSA-N,-4.163,325.02317,-44.95389,562.01017,6.45629,-2441.13684,-0.25321,-0.17403,-2441.17985,-0.25178,-0.16478,2971.624681709,-792.13577,-0.15871,-0.10126
15501,15662,c1cccc(c12)cc3c(n2)cnc(c3)O,BPOLLCKTSLVRBO-UHFFFAOYSA-N,-2.966,300.24284,-57.23201,533.30356,6.2207,-1324.47501,-0.23176,-0.17055,-1324.52839,-0.24407,-0.16295,2181.758867581,-946.73187,-0.17191,-0.10014
15502,15663,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,BQVGVAJLZONXAQ-UHFFFAOYSA-N,-4.218,293.16898,-53.84073,527.79118,6.17546,-1324.44366,-0.22911,-0.15098,-1324.49306,-0.2322,-0.15677,2303.571453251,-3064.59367,-0.2724,-0.19185
15503,15664,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cncc3,BRWRZPPSQOZHLO-UHFFFAOYSA-N,-3.714,219.21464,-32.84547,410.33823,5.21155,-871.55629,-0.1825,-0.11704,-871.58851,-0.18794,-0.12241,1242.769532199,-3064.54439,-0.2476,-0.18408
15504,15665,Fc1cc(F)c(F)c(c12)cc3c(n2)cncc3,BSCLIWBQPYEKPP-UHFFFAOYSA-N,-3.837,231.71317,-12.81975,432.85438,5.39634,-1066.67775,-0.22451,-0.14797,-1066.68614,-0.22048,-0.14403,1363.775446953,-769.23109,-0.21732,-0.13305
15505,15666,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,BUCNVXLAMVWIMK-UHFFFAOYSA-N,-2.244,218.47602,-32.52233,406.80875,5.18258,-871.56002,-0.17964,-0.10731,-871.59307,-0.18598,-0.11625,1269.57752929,-902.75868,-0.14874,-0.07652
15506,15667,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,BUXOJMCYRZOAJY-UHFFFAOYSA-N,-2.22,228.79195,-14.5729,421.69417,5.30475,-1066.66825,-0.22125,-0.14354,-1066.67912,-0.2184,-0.1418,1398.887343503,-967.53678,-0.22107,-0.14099
15507,15668,c1cccc(c12)cc3c(n2)cncc3F,BUYSAMYYRLXTTG-UHFFFAOYSA-N,-3.539,237.74025,-13.10646,437.33631,5.43312,-1165.81068,-0.22881,-0.1508,-1165.81947,-0.22353,-0.14538,1509.617774913,-871.56656,-0.17172,-0.10817
15508,15669,Nc1c(N)cc(N)c(c12)cc3c(n2)cncc3N,BWBOZUROPFXWNI-UHFFFAOYSA-N,-3.712,321.15792,-65.59158,563.18544,6.46593,-1512.85644,-0.23301,-0.17772,-1512.91691,-0.24881,-0.17272,2666.665337725,-847.43897,-0.15041,-0.08549
15509,15670,c1cc(N)c(N)c(c12)cc3c(n2)cnc(N)c3N,BWJPSKBNKSJKOA-UHFFFAOYSA-N,-3.514,232.09505,-12.77401,433.06742,5.39808,-1066.68238,-0.22438,-0.14874,-1066.69084,-0.2209,-0.14442,1359.389536986,-902.75711,-0.13818,-0.07541
15510,15671,c1cc(O)cc(c12)c(O)c3c(n2)c(O)nc(O)c3O,BWNYFCRROKPBSP-UHFFFAOYSA-N,-2.67,269.05262,-44.43871,482.72168,5.80559,-1136.08138,-0.23321,-0.16462,-1136.1213,-0.23749,-0.15978,1827.36189331,-1324.49155,-0.23582,-0.17008
15511,15672,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,BWWOZPUIRGMYIQ-UHFFFAOYSA-N,-0.974,352.45378,-38.17955,606.25685,6.81941,-3064.54638,-0.27205,-0.20096,-3064.58296,-0.26042,-0.1811,4053.083650064,-681.52992,-0.17511,-0.10129
15512,15673,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,BWYBXEGSFXAMPH-UHFFFAOYSA-N,-0.845,222.39085,-25.67605,412.46744,5.22902,-759.30888,-0.22492,-0.14981,-759.33146,-0.22717,-0.1444,1087.089687612,-1701.2503,-0.23895,-0.17218
15513,15674,c1cc(F)cc(c12)cc3c(n2)cncc3F,BXCLLIIWECJAOX-UHFFFAOYSA-N,-3.725,371.99623,-36.7522,623.39646,6.96007,-3687.94029,-0.28365,-0.21813,-3687.97488,-0.26806,-0.19793,5380.418464468,-792.15261,-0.15188,-0.08166
15514,15675,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ncc3N,BYEZIYVTLJFBET-UHFFFAOYSA-N,-4.028,288.99703,-54.88433,510.56408,6.03408,-1324.4587,-0.23623,-0.17197,-1324.50923,-0.24222,-0.16719,2274.475548208,-946.72269,-0.16984,-0.11553
15515,15676,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)ncc3,BYTGLTFZQUHBJL-UHFFFAOYSA-N,-4.051,226.56498,-15.03379,424.96027,5.33155,-967.51777,-0.22354,-0.14282,-967.52962,-0.21978,-0.14013,1219.969472003,-3687.98169,-0.28368,-0.20814
15516,15677,c1ccc(O)c(c12)cc3c(n2)c(O)nc(O)c3O,BZHHRGBOHWYWJY-UHFFFAOYSA-N,-2.955,210.54341,-21.81432,400.41556,5.13012,-626.2186,-0.17986,-0.11149,-626.23722,-0.18591,-0.12384,872.267682919,-1136.10564,-0.23051,-0.15079
15517,15678,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cncc3N,BZOMTGYRLQRGEQ-UHFFFAOYSA-N,-4.132,368.36239,-34.99091,600.71206,6.77391,-3687.91795,-0.27101,-0.20784,-3687.95012,-0.26262,-0.19606,5411.485939445,-796.40299,-0.18157,-0.11515
15518,15679,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,CAPPLBFBCLPONH-UHFFFAOYSA-N,-4.026,226.35706,-14.434,422.11691,5.30822,-967.53227,-0.21948,-0.14368,-967.54353,-0.21584,-0.14161,1235.949720875,-796.42424,-0.18668,-0.11784
15519,15680,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cncc3C(=O)O,CBZXFBWZXMPMHA-UHFFFAOYSA-N,-3.058,214.91916,-32.18845,403.42714,5.15483,-796.37985,-0.18042,-0.11964,-796.41189,-0.18793,-0.12782,1123.202798793,-681.52619,-0.17109,-0.10474
15520,15681,c1cc(N)cc(c12)c(N)c3c(n2)cncc3,CCFAYGPAMBBHQZ-UHFFFAOYSA-N,-2.734,238.44171,-12.68925,439.97682,5.45479,-1165.82528,-0.22572,-0.15335,-1165.83391,-0.22012,-0.14707,1503.10578777,-1066.68674,-0.22586,-0.14144
15521,15682,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,CEACDUMLPHARPF-UHFFFAOYSA-N,-2.266,323.57206,-40.95702,554.46047,6.39433,-2441.13761,-0.26161,-0.1838,-2441.17887,-0.25123,-0.16975,3025.580562841,-721.24578,-0.19565,-0.11912
15522,15683,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)ncc3,CEVJWJSWHUKYOY-UHFFFAOYSA-N,-3.707,228.6571,-24.97712,425.86591,5.33898,-736.83218,-0.16091,-0.10182,-736.8556,-0.17034,-0.11288,1118.512099774,-1324.48019,-0.24016,-0.16623
15523,15684,Oc1cc(O)c(O)c(c12)cc3c(n2)cnc(O)c3O,CEZBRYREIFDELK-UHFFFAOYSA-N,-2.902,392.57701,-47.89425,652.41134,7.19819,-3687.93313,-0.28665,-0.21686,-3687.98233,-0.26809,-0.19444,5164.328666482,-792.1508,-0.15541,-0.09673
15524,15685,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,CFNRJRZODPYPFF-UHFFFAOYSA-N,-0.767,405.11992,-42.59216,685.0154,7.46577,-4311.33354,-0.28916,-0.22749,-4311.37555,-0.27375,-0.20541,6654.914555682,-1264.98992,-0.22618,-0.15237
15525,15686,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,CFYBGSNODQPUJV-UHFFFAOYSA-N,-3.023,228.94207,-42.17273,422.21765,5.30904,-1021.87026,-0.17759,-0.10045,-1021.91422,-0.18645,-0.11082,1528.057708817,-1889.62691,-0.24343,-0.18046
15526,15687,c1c(O)ccc(c12)cc3c(n2)cnc(O)c3O,CGMPDCDITYNSKT-UHFFFAOYSA-N,-2.971,408.83543,-50.81358,699.89177,7.58785,-3687.93817,-0.2851,-0.21573,-3687.99044,-0.26668,-0.19238,5071.326030463,-902.76303,-0.14888,-0.08617
15527,15688,Oc1cccc(c12)cc3c(n2)c(O)nc(c3)O,CGPKKXVCHJIULU-UHFFFAOYSA-N,-2.976,276.75093,-43.27849,502.75039,5.96996,-1136.07826,-0.23005,-0.15208,-1136.11555,-0.23205,-0.15546,1766.457841818,-1512.87876,-0.24011,-0.17225
15528,15689,c1c(N)cc(N)c(c12)cc3c(n2)cncc3,CHAPHOSCFVVWTG-UHFFFAOYSA-N,-2.688,220.44827,-32.65165,413.8235,5.24015,-871.54858,-0.1753,-0.11925,-871.5808,-0.18337,-0.1274,1244.624621318,-792.15178,-0.13358,-0.08784
15529,15690,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3,CIAMJKPQZLAIGF-UHFFFAOYSA-N,-4.396,218.51211,-33.01769,411.56079,5.22158,-681.51004,-0.17165,-0.10388,-681.54419,-0.18403,-0.11552,984.746776392,-1264.98966,-0.22822,-0.15152
15530,15691,Oc1cccc(c12)c(O)c3c(n2)cncc3,CIBRFGYGEBSHAX-UHFFFAOYSA-N,-3.1,231.86245,-44.5757,431.32206,5.38376,-1021.86736,-0.16603,-0.11104,-1021.91322,-0.17597,-0.12135,1511.633462401,-1165.82841,-0.22705,-0.14575
15531,15692,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3,CILRRYCPKXRMJJ-UHFFFAOYSA-N,-2.772,380.6209,-38.75692,631.74412,7.02858,-3687.92678,-0.27552,-0.21028,-3687.96522,-0.261,-0.19118,5188.38463678,-3687.95976,-0.27172,-0.20789
15532,15693,c1ccc(N)c(c12)cc3c(n2)c(N)nc(N)c3N,CJCIUXYZUUBILC-UHFFFAOYSA-N,-3.71,215.19508,-33.81387,406.36334,5.17893,-796.39695,-0.18279,-0.10943,-796.431,-0.19356,-0.1189,1124.270342335,-868.39473,-0.22052,-0.13389
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15534,15695,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,CJOFYXVYANUWOO-UHFFFAOYSA-N,-2.251,316.16149,-62.1416,554.22213,6.39237,-1512.83393,-0.23411,-0.17189,-1512.89094,-0.243,-0.1698,2691.471126496,-721.23956,-0.18337,-0.12362
15535,15696,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)nc(c3)N,CLFHFTYYTZNQES-UHFFFAOYSA-N,-3.971,221.62556,-41.1916,411.47623,5.22089,-946.7076,-0.17217,-0.11256,-946.75114,-0.18562,-0.11653,1399.607300814,-868.38047,-0.22171,-0.13657
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15537,15698,Nc1ccc(N)c(c12)cc3c(n2)c(N)nc(c3)N,CNTNGUKDBLYFKW-UHFFFAOYSA-N,-3.669,236.60611,-45.06632,436.95491,5.42999,-1097.02575,-0.16453,-0.10681,-1097.07279,-0.17458,-0.11796,1653.279962049,-871.57051,-0.1835,-0.10826
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15539,15700,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3,COBGEMUVHYXUNR-UHFFFAOYSA-N,-4.504,226.93127,-31.50158,422.31013,5.3098,-736.82926,-0.16619,-0.10006,-736.85984,-0.17365,-0.11129,1113.579600374,-947.70022,-0.22613,-0.14788
15540,15701,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,COJHEMPKTJXFSB-UHFFFAOYSA-N,-0.821,355.17957,-42.43219,607.36872,6.82854,-3064.5404,-0.25542,-0.19386,-3064.58294,-0.25383,-0.17685,4076.953600144,-902.73947,-0.1482,-0.08349
15541,15702,c1cc(F)cc(c12)c(F)c3c(n2)c(F)ncc3,CORKGULDOWIDLR-UHFFFAOYSA-N,-3.751,382.32022,-38.37609,628.10101,6.99868,-3687.93525,-0.26656,-0.21345,-3687.9726,-0.26196,-0.19511,5297.352239776,-2441.16621,-0.25402,-0.17304
15542,15703,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,CPGZHIRXROLKBG-UHFFFAOYSA-N,-2.944,322.04757,-64.02949,569.82897,6.52046,-1512.84579,-0.23469,-0.16308,-1512.90416,-0.24394,-0.16594,2669.991308546,-1324.49967,-0.23242,-0.16967
15543,15704,Oc1ccc(O)c(c12)cc3c(n2)cncc3,CPLARNGBDYAFAV-UHFFFAOYSA-N,-3.13,328.66663,-44.06287,565.75013,6.48698,-2441.1305,-0.25927,-0.18726,-2441.1753,-0.24903,-0.17232,2978.610323866,-1324.46786,-0.22855,-0.15042
15544,15705,c1c(F)c(F)cc(c12)cc3c(n2)cncc3F,CPPIPYYDTSDXSR-UHFFFAOYSA-N,-3.823,240.92075,-33.03272,438.44623,5.44223,-847.43329,-0.14881,-0.07868,-847.46859,-0.1606,-0.09198,1399.89337107,-871.57214,-0.18207,-0.11663
15545,15706,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)cnc(O)c3O,CPTVNCLFRVLWKZ-UHFFFAOYSA-N,-3.055,288.97993,-52.83662,552.66256,6.37958,-1324.43995,-0.23259,-0.15471,-1324.48801,-0.23688,-0.15951,2316.49569539,-1066.69576,-0.2238,-0.14737
15546,15707,c1c(O)ccc(c12)c(O)c3c(n2)c(O)ncc3O,CPUGEXVHZMGQEZ-UHFFFAOYSA-N,-2.985,242.79896,-39.14051,442.18689,5.47293,-847.43875,-0.1492,-0.07845,-847.48019,-0.16256,-0.09311,1384.494971458,-871.57601,-0.1793,-0.10696
15547,15708,Fc1ccc(F)c(c12)cc3c(n2)cnc(F)c3F,CQNKHNTYQLJFRG-UHFFFAOYSA-N,-4.048,352.8826,-81.56202,633.74453,7.045,-1889.60173,-0.23782,-0.18072,-1889.67564,-0.25112,-0.17953,3812.693405215,-1066.6867,-0.22057,-0.14282
15548,15709,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3,CQSNKTLTQGWCRI-UHFFFAOYSA-N,-3.132,235.9682,-36.38764,434.31711,5.40834,-792.11479,-0.1626,-0.10047,-792.15155,-0.1704,-0.11267,1241.172319066,-1165.83032,-0.22796,-0.14992
15549,15710,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cnc(N)c3N,CRNBFRGUXJSDEI-UHFFFAOYSA-N,-4.032,296.77757,-54.77244,525.19066,6.15412,-1324.47271,-0.23306,-0.17041,-1324.52236,-0.24495,-0.16565,2210.103034166,-1512.88368,-0.23376,-0.17665
15550,15711,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,CRNZHSFYUYWMFC-UHFFFAOYSA-N,-1.103,393.9425,-43.52015,648.05776,7.16246,-3687.91916,-0.2676,-0.19806,-3687.9621,-0.25649,-0.18194,5138.385777997,-1066.70175,-0.2236,-0.14789
15551,15712,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,CSDLSRNFVUIDJA-UHFFFAOYSA-N,-2.692,426.54869,-44.53726,718.85335,7.74347,-4311.34201,-0.29493,-0.22557,-4311.38649,-0.27269,-0.20267,6373.193852016,-1136.10225,-0.23395,-0.16388
15552,15713,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,CTBAEGNWLJSAMW-UHFFFAOYSA-N,-3.078,418.65547,-42.20049,719.54482,7.74914,-4311.31694,-0.27638,-0.207,-4311.35752,-0.26433,-0.18959,6413.445798522,-3064.5814,-0.27229,-0.19928
15553,15714,Oc1c(O)ccc(c12)c(O)c3c(n2)cnc(c3)O,CTGFWHRHNNZSMD-UHFFFAOYSA-N,-3.013,206.81347,-16.26976,393.48759,5.07326,-670.06549,-0.21501,-0.12804,-670.07805,-0.21741,-0.13235,869.520718552,-759.32195,-0.22569,-0.14927
15554,15715,c1cc(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3F,CTKFNUWJVQZVGR-UHFFFAOYSA-N,-4.324,313.3462,-64.00955,560.0415,6.44013,-1512.84838,-0.23941,-0.1765,-1512.9064,-0.24761,-0.17186,2714.091624095,-3687.98162,-0.28276,-0.21642
15555,15716,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)ncc3,CTNNQNXGNCYCGK-UHFFFAOYSA-N,-2.938,446.09819,-48.95873,732.66781,7.85684,-4934.71671,-0.28738,-0.23447,-4934.76603,-0.27612,-0.21344,7925.609174718,-1324.48148,-0.2366,-0.17115
15556,15717,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)ncc3F,CTOKOZWFECLSBB-UHFFFAOYSA-N,-4.147,227.58911,-41.9401,419.66288,5.28808,-1021.87002,-0.16961,-0.1076,-1021.9139,-0.18023,-0.11443,1540.382675962,-967.53367,-0.22293,-0.14226
15557,15718,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ncc3F,CTVJMBQGOQXSSI-UHFFFAOYSA-N,-4.552,295.655,-54.03717,525.92089,6.16011,-1324.45035,-0.23095,-0.16738,-1324.49979,-0.23836,-0.16441,2214.26706723,-626.23177,-0.17953,-0.11131
15558,15719,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,CUVMVHBLYSEXRC-UHFFFAOYSA-N,-2.88,268.74427,-44.1377,482.82179,5.80641,-1136.08226,-0.23626,-0.16401,-1136.12121,-0.23918,-0.15857,1801.433116724,-3687.95832,-0.27061,-0.2064
15559,15720,c1c(F)cc(F)c(c12)cc3c(n2)c(F)nc(F)c3F,CWHNBYPZZZIVNJ-UHFFFAOYSA-N,-4.361,390.5135,-40.92047,644.72971,7.13515,-3687.94244,-0.27451,-0.20374,-3687.98181,-0.2599,-0.18403,5078.510294337,-967.55006,-0.21888,-0.14298
15560,15721,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3,CXCUWPRIJHKJJU-UHFFFAOYSA-N,-2.921,229.91453,-13.28757,428.02474,5.3567,-1066.67046,-0.22538,-0.14564,-1066.67904,-0.22138,-0.14259,1367.279688122,-796.39635,-0.18006,-0.11911
15561,15722,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,CXXNJAHVPLOIKF-UHFFFAOYSA-N,-0.998,230.80177,-13.37561,428.4544,5.36023,-1066.65277,-0.22607,-0.14702,-1066.66148,-0.22252,-0.14398,1371.395897994,-1165.84483,-0.22492,-0.15247
15562,15723,O=C(O)c1cccc(c12)cc3c(n2)cncc3,CXZMLGCTGOKWPL-UHFFFAOYSA-N,-3.263,217.92616,-26.47735,406.43815,5.17954,-681.50811,-0.14843,-0.11005,-681.53156,-0.15387,-0.12107,999.062019219,-2441.16708,-0.26186,-0.18262
15563,15724,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,CYADTTZHAIVPKB-UHFFFAOYSA-N,-0.673,350.50911,-33.08221,593.2175,6.7124,-3064.5578,-0.27519,-0.1963,-3064.59011,-0.25313,-0.17699,4109.685982631,-736.84976,-0.16052,-0.10148
15564,15725,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3,CYPKXJLXGATPID-UHFFFAOYSA-N,-3.287,218.6165,-14.99866,410.80086,5.21535,-868.35939,-0.22186,-0.1368,-868.36991,-0.221,-0.13736,1107.869355171,-3687.97416,-0.28528,-0.21508
15565,15726,Fc1c(F)c(F)cc(c12)cc3c(n2)cnc(F)c3,CYYBJULRICKZFR-UHFFFAOYSA-N,-4.107,313.08411,-33.90298,537.27243,6.25327,-2441.13769,-0.24826,-0.1803,-2441.17265,-0.24434,-0.16425,3098.883390356,-4311.38084,-0.28867,-0.22558
15566,15727,c1cccc(c12)cc3c(n2)cnc(c3)N,CZAZTFAPUGAEJT-UHFFFAOYSA-N,-2.634,225.41168,-13.23706,422.4765,5.31117,-967.53948,-0.22333,-0.14044,-967.5487,-0.22085,-0.13932,1233.191961287,-1021.89105,-0.17691,-0.09978
15567,15728,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,DADRPBMVEGIUCM-UHFFFAOYSA-N,-0.752,269.66347,-44.41982,483.32449,5.81053,-1136.07644,-0.2288,-0.15043,-1136.11453,-0.23429,-0.15601,1815.089559066,-3687.98031,-0.28387,-0.21393
15568,15729,Fc1ccc(F)c(c12)cc3c(n2)c(F)nc(F)c3,DALFRFBPYWATGR-UHFFFAOYSA-N,-4.093,238.62326,-32.5288,442.36726,5.47441,-792.13566,-0.15388,-0.09156,-792.16873,-0.16725,-0.10577,1229.341890786,-1136.10079,-0.22969,-0.15152
15569,15730,Oc1ccc(O)c(c12)cc3c(n2)cncc3O,DAQDVKLHMMRMGJ-UHFFFAOYSA-N,-3.404,228.99774,-13.88365,423.96261,5.32336,-1066.64967,-0.22445,-0.14331,-1066.65894,-0.22166,-0.1417,1390.324392841,-871.56548,-0.17491,-0.11873
15570,15731,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)nc(F)c3F,DBEIASNQTNMMLY-UHFFFAOYSA-N,-4.625,219.78957,-33.74538,410.97949,5.21681,-871.56669,-0.1832,-0.11128,-871.60045,-0.19017,-0.11813,1256.072763058,-681.52597,-0.1714,-0.10375
15571,15732,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,DBNTZPQRBSACJT-UHFFFAOYSA-N,-1.203,293.26478,-56.18498,514.13628,6.0634,-1324.45896,-0.23092,-0.16634,-1324.51344,-0.24144,-0.16157,2257.729716774,-1021.88824,-0.1654,-0.11033
15572,15733,c1cccc(c12)cc3c(n2)c(N)nc(N)c3N,DBPAMABWTZNTOO-UHFFFAOYSA-N,-3.342,230.18609,-12.68763,425.56054,5.33648,-1066.67583,-0.22197,-0.14471,-1066.68476,-0.21899,-0.14221,1390.989240128,-3687.9691,-0.27516,-0.20868
15573,15734,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,DBVRPBVBGAUOLU-UHFFFAOYSA-N,-0.77,241.53454,-39.38447,439.27078,5.44899,-847.43945,-0.14897,-0.08084,-847.47921,-0.16032,-0.09337,1391.198935625,-796.41491,-0.18233,-0.10889
15574,15735,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,DBWHFSUBQTWNTC-UHFFFAOYSA-N,-0.88,366.89261,-43.72674,629.35869,7.009,-3064.55016,-0.27851,-0.19887,-3064.59373,-0.25868,-0.17526,3889.097369012,-902.73508,-0.14713,-0.08568
15575,15736,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ncc3O,DBYDUQDFEXNXNX-UHFFFAOYSA-N,-3.026,221.34411,-41.46418,416.27547,5.26028,-871.54201,-0.17709,-0.1115,-871.58486,-0.18859,-0.12407,1230.180115085,-1512.86208,-0.23439,-0.17103
15576,15737,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,DCQHRWPQBULVAK-UHFFFAOYSA-N,-0.771,220.03472,-15.66775,414.34963,5.24447,-868.37457,-0.22233,-0.1351,-868.38726,-0.2213,-0.13477,1100.227839003,-946.72493,-0.17176,-0.11194
15577,15738,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,DDHVAUNCISEBPY-UHFFFAOYSA-N,-2.95,223.0023,-36.94379,413.49198,5.23743,-946.70573,-0.18212,-0.10655,-946.74378,-0.18997,-0.11498,1387.991825319,-1066.68904,-0.22216,-0.14564
15578,15739,Oc1ccc(O)c(c12)cc3c(n2)cnc(O)c3O,DDQRFMZHDVQNGI-UHFFFAOYSA-N,-3.005,322.73826,-65.2491,566.60239,6.49398,-1512.84152,-0.23288,-0.15789,-1512.90095,-0.24065,-0.16151,2675.738266259,-1097.04725,-0.16384,-0.10615
15579,15740,c1c(N)ccc(c12)cc3c(n2)cncc3N,DFQNDVPBQBPKPV-UHFFFAOYSA-N,-2.683,311.78833,-31.29826,536.79776,6.24938,-2441.1208,-0.24417,-0.17514,-2441.1508,-0.24104,-0.165,3124.647770414,-1324.48675,-0.2334,-0.15926
15580,15741,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)nc(O)c3O,DFYQDAOSNOAEHD-UHFFFAOYSA-N,-3.039,217.90321,-26.17183,410.58316,5.21356,-681.51527,-0.17104,-0.112,-681.54037,-0.1786,-0.12289,993.038911343,-736.84523,-0.16592,-0.09986
15581,15742,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,DGDFTUAOAAZNKZ-UHFFFAOYSA-N,-0.733,215.64769,-27.02291,401.20355,5.13658,-681.52163,-0.16674,-0.09916,-681.54724,-0.17343,-0.10924,1008.606540637,-3064.57633,-0.25553,-0.19237
15582,15743,c1cccc(c12)c(O)c3c(n2)c(O)nc(c3)O,DGJSZYJKQDIVLW-UHFFFAOYSA-N,-3.115,327.94607,-36.72395,578.75703,6.59373,-2441.15237,-0.26456,-0.1781,-2441.18759,-0.24856,-0.1599,2868.201600469,-3687.97792,-0.26664,-0.21171
15583,15744,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cncc3N,DGPLJEAUVVFRLR-UHFFFAOYSA-N,-4.222,297.52761,-52.78412,526.02759,6.16099,-1324.45926,-0.23103,-0.15528,-1324.5063,-0.23629,-0.1601,2221.71376959,-1512.87305,-0.23473,-0.16223
15584,15745,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,DHGBXOAFUPIETG-UHFFFAOYSA-N,-2.987,287.04541,-52.42645,529.94475,6.19314,-1324.45536,-0.23315,-0.17309,-1324.50309,-0.24223,-0.16967,2301.598233392,-2441.15861,-0.25939,-0.18614
15585,15746,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3O,DHOZNLNKPMHCPW-UHFFFAOYSA-N,-2.746,397.68426,-38.39749,631.48539,7.02646,-4311.29607,-0.27179,-0.21762,-4311.33231,-0.26099,-0.20385,6747.728912504,-847.45113,-0.14862,-0.07844
15586,15747,c1c(F)cc(F)c(c12)c(F)c3c(n2)cnc(F)c3F,DIEGNLHCKRISFS-UHFFFAOYSA-N,-4.436,218.3243,-33.14048,406.90292,5.18336,-871.54594,-0.18735,-0.11352,-871.57915,-0.19275,-0.11955,1252.511658166,-1324.46451,-0.23184,-0.15397
15587,15748,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)nc(O)c3O,DIXMZYYWWXSOGT-UHFFFAOYSA-N,-2.882,426.00844,-46.90782,743.80555,7.94824,-4311.34761,-0.28228,-0.21665,-4311.39456,-0.26932,-0.19409,6352.717152499,-847.45635,-0.14888,-0.07816
15588,15749,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,DIZGVZBXZFDPOI-UHFFFAOYSA-N,-3.14,226.21893,-41.6555,420.74568,5.29696,-946.70122,-0.17303,-0.11173,-946.74434,-0.1823,-0.12174,1380.165905173,-1889.63468,-0.23837,-0.17979
15589,15750,c1cc(N)c(N)c(c12)cc3c(n2)c(N)ncc3,DJKICBVLHJLYSO-UHFFFAOYSA-N,-3.396,235.95714,-43.23015,438.63766,5.4438,-792.12461,-0.15423,-0.08656,-792.16981,-0.16817,-0.10395,1224.73218603,-792.13329,-0.16203,-0.1
15590,15751,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,DJNNJYSUUHUFSP-UHFFFAOYSA-N,-1.094,224.57239,-13.73812,419.47173,5.28651,-967.51164,-0.22478,-0.14226,-967.52043,-0.22283,-0.14087,1231.796619422,-1324.49761,-0.23406,-0.16962
15591,15752,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,DJSZNOLQRXDFQZ-UHFFFAOYSA-N,-0.768,312.76332,-30.44332,551.02734,6.36616,-2441.1282,-0.2635,-0.19317,-2441.15691,-0.24578,-0.17883,3131.316386696,-3687.96104,-0.26762,-0.19636
15592,15753,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,DJVRNWLPLDATOG-UHFFFAOYSA-N,-2.987,221.45096,-36.95103,410.32032,5.2114,-946.70394,-0.17886,-0.11208,-946.74177,-0.18149,-0.11849,1402.042763456,-4311.39072,-0.29305,-0.22355
15593,15754,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,DKBMLLHADOSOFR-UHFFFAOYSA-N,-1.112,215.21238,-32.3431,404.6494,5.16486,-796.38428,-0.18943,-0.11879,-796.41661,-0.19554,-0.12574,1112.085689177,-4311.3657,-0.27632,-0.20514
15594,15755,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)ncc3N,DKSPJNOSKJYAFB-UHFFFAOYSA-N,-4.15,236.69298,-12.75406,435.63215,5.41913,-1165.82401,-0.22539,-0.14941,-1165.83287,-0.22092,-0.14424,1518.463880156,-670.07663,-0.21456,-0.12767
15595,15756,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,DKXUCKUIINOTGH-UHFFFAOYSA-N,-3.146,218.96067,-15.10779,411.16312,5.21832,-868.36068,-0.2191,-0.13829,-868.37231,-0.2191,-0.13851,1109.327127685,-1512.87436,-0.23999,-0.17551
15596,15757,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)ncc3N,DLHQBNHCKIZTDM-UHFFFAOYSA-N,-4.022,208.02479,-26.16921,392.86545,5.06816,-721.22727,-0.19412,-0.11091,-721.25307,-0.20242,-0.1209,1013.802636309,-4934.76966,-0.28705,-0.23258
15597,15758,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,DLNUZHOZJCGZHX-UHFFFAOYSA-N,-2.356,236.10016,-13.04263,436.69018,5.42782,-1165.81206,-0.22679,-0.15003,-1165.82063,-0.22141,-0.14546,1512.342979433,-1021.88895,-0.16911,-0.10695
15598,15759,Nc1cc(N)c(N)c(c12)cc3c(n2)cncc3N,DMXDKGZYKKRPCO-UHFFFAOYSA-N,-3.701,325.76291,-43.10506,575.31048,6.56544,-2441.13164,-0.2601,-0.18734,-2441.17438,-0.2494,-0.17272,3027.473853864,-1324.47656,-0.23157,-0.16652
15599,15760,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,DNJXQXFDEXKIMZ-UHFFFAOYSA-N,-3.141,347.36501,-39.77617,620.17183,6.93361,-3064.51818,-0.2536,-0.1907,-3064.55658,-0.25051,-0.17868,4144.505762229,-1136.10263,-0.23693,-0.16327
15600,15761,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,DNTQBCLRORHIME-UHFFFAOYSA-N,-0.63,230.38458,-13.97332,425.7739,5.33823,-1066.6752,-0.22504,-0.14356,-1066.68521,-0.22201,-0.14102,1381.57638364,-3687.98571,-0.27433,-0.20211
15601,15762,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,DOQHBWMFGFQXEO-UHFFFAOYSA-N,-0.724,218.12161,-27.97514,407.64672,5.18946,-871.56091,-0.18127,-0.11372,-871.58807,-0.18802,-0.12049,1261.860753275,-1066.68733,-0.2247,-0.14502
15602,15763,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,DOQLZGXDFUNUKE-UHFFFAOYSA-N,-0.723,294.49228,-54.02794,518.76808,6.10141,-1324.4664,-0.2301,-0.17209,-1324.51601,-0.24305,-0.16824,2244.619877373,-1066.67049,-0.22523,-0.1462
15603,15764,c1cc(F)cc(c12)cc3c(n2)cncc3,DOXMMRRQGQYNRC-UHFFFAOYSA-N,-3.592,227.99177,-40.42468,420.61519,5.29589,-1021.87675,-0.16549,-0.11019,-1021.91824,-0.1767,-0.11661,1542.924041813,-681.52303,-0.14842,-0.10979
15604,15765,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,DPCCAKIHVJUSGB-UHFFFAOYSA-N,-2.918,224.15125,-34.68147,416.42679,5.26152,-946.72286,-0.1756,-0.10663,-946.75785,-0.18245,-0.11582,1400.371664227,-3064.59356,-0.27385,-0.19478
15605,15766,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,DPQDOFQJSXPVQQ-UHFFFAOYSA-N,-0.771,263.35255,-42.47846,483.9476,5.81565,-1136.07242,-0.23575,-0.17019,-1136.10988,-0.23813,-0.16489,1870.452404977,-868.37381,-0.22122,-0.13626
15606,15767,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ncc3O,DQBGVQPCXBPDIM-UHFFFAOYSA-N,-3.003,293.96411,-56.20794,522.95973,6.13581,-1324.46253,-0.24037,-0.16686,-1324.5148,-0.24286,-0.16045,2207.823358413,-2441.16715,-0.24845,-0.17916
15607,15768,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,DQFPSZWVSOPSMF-UHFFFAOYSA-N,-3.099,396.84915,-44.60703,672.45724,7.3627,-3687.96315,-0.28511,-0.20786,-3688.00769,-0.2652,-0.18509,5084.68371087,-967.55634,-0.22266,-0.13977
15608,15769,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cncc3C(=O)O,DRDPHFGKHZFTEM-UHFFFAOYSA-N,-2.989,216.85143,-34.95341,410.80581,5.21539,-796.39588,-0.1829,-0.11106,-796.43058,-0.19278,-0.123,1112.238089911,-1136.09757,-0.22831,-0.14989
15609,15770,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,DRXXKOBNFKVGFA-UHFFFAOYSA-N,-0.663,219.77203,-14.69271,414.46666,5.24543,-868.37924,-0.21902,-0.14043,-868.38989,-0.21778,-0.13976,1093.422586559,-792.15377,-0.15369,-0.0915
15610,15771,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3,DSXKNJMPZWIFJT-UHFFFAOYSA-N,-4.514,321.08101,-65.58871,562.45053,6.4599,-1512.85543,-0.23302,-0.17403,-1512.91631,-0.24807,-0.16873,2659.127809843,-1066.66725,-0.22363,-0.14253
15611,15772,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cncc3F,DTBPSDQBDOHDPB-UHFFFAOYSA-N,-4.377,347.4238,-33.24027,621.92205,6.94797,-3064.5591,-0.26916,-0.19734,-3064.59036,-0.25612,-0.17831,4102.756483703,-871.58326,-0.18273,-0.11083
15612,15773,Nc1ccc(N)c(c12)cc3c(n2)cncc3,DTITUQNFWRIWOM-UHFFFAOYSA-N,-2.512,214.98078,-28.91197,403.79457,5.15785,-796.38482,-0.18769,-0.11953,-796.41296,-0.1938,-0.12588,1116.379230898,-1324.48298,-0.23124,-0.1656
15613,15774,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,DTTIFJXHFWCHSZ-UHFFFAOYSA-N,-1.081,369.15503,-43.34613,628.05118,6.99827,-3064.54341,-0.27719,-0.19844,-3064.5877,-0.25349,-0.17853,3919.172002321,-1066.69409,-0.22128,-0.14411
15614,15775,c1c(F)c(F)c(F)c(c12)cc3c(n2)cncc3,DURLKQWASVUIFA-UHFFFAOYSA-N,-3.891,227.08618,-14.78656,423.75232,5.32164,-967.52735,-0.22088,-0.14268,-967.53966,-0.21761,-0.1396,1229.892847385,-847.45636,-0.1489,-0.08063
15615,15776,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,DUVJJZLQZQIBQG-UHFFFAOYSA-N,-1.075,226.77706,-33.13694,421.12972,5.30011,-736.81634,-0.16293,-0.10289,-736.84964,-0.17239,-0.11402,1112.852367348,-3064.58508,-0.27713,-0.19728
15616,15777,c1cc(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3,DVTYWTFUFZHNCW-UHFFFAOYSA-N,-4.122,241.25128,-13.0447,440.28023,5.45728,-1264.95671,-0.22957,-0.15111,-1264.96527,-0.22371,-0.14536,1674.433042117,-871.55846,-0.17673,-0.11128
15617,15778,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,DVXJISWZDFEEHJ-UHFFFAOYSA-N,-3.026,226.82113,-36.85531,423.0354,5.31575,-946.72155,-0.18065,-0.11101,-946.75826,-0.18757,-0.11839,1363.828901088,-868.38839,-0.22191,-0.1347
15618,15779,c1cc(N)cc(c12)cc3c(n2)c(N)nc(N)c3N,DWCQCCLDRDDERF-UHFFFAOYSA-N,-3.592,216.63536,-37.90362,408.8809,5.19959,-796.38196,-0.18323,-0.11089,-796.42085,-0.19477,-0.1225,1108.201804052,-946.72398,-0.18154,-0.10589
15619,15780,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cncc3,DWLGHZZFDVFZOJ-UHFFFAOYSA-N,-4.355,222.25717,-40.1478,418.60507,5.27939,-871.54954,-0.17315,-0.10903,-871.59055,-0.18458,-0.12138,1231.53863308,-1512.86893,-0.23301,-0.15715
15620,15781,Oc1cccc(c12)c(O)c3c(n2)c(O)nc(c3)O,DXBXLVWMMRSCDV-UHFFFAOYSA-N,-2.897,312.37289,-62.30366,544.37216,6.31154,-1512.84028,-0.23198,-0.17263,-1512.8978,-0.24525,-0.17127,2762.537630389,-2441.1501,-0.24468,-0.17387
15621,15782,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3,DXFUYEDHSQEYDK-UHFFFAOYSA-N,-3.016,218.35941,-37.28838,408.72165,5.19828,-871.54156,-0.18442,-0.10383,-871.57971,-0.1913,-0.11643,1255.406828964,-681.53238,-0.17053,-0.11185
15622,15783,Fc1cccc(c12)c(F)c3c(n2)c(F)nc(F)c3F,DXMKMUARWYCFJB-UHFFFAOYSA-N,-4.291,217.91764,-27.13273,406.43641,5.17953,-681.51453,-0.16841,-0.10581,-681.53989,-0.17553,-0.11608,998.670856356,-681.53642,-0.1667,-0.09901
15623,15784,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ncc3,DXNNCCHRIZDVNJ-UHFFFAOYSA-N,-4.145,236.79913,-40.24596,440.29158,5.45737,-792.12175,-0.15739,-0.09493,-792.1637,-0.17164,-0.11017,1217.80040667,-2441.18285,-0.26332,-0.17687
15624,15785,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,DXTLFQRGZVXJHU-UHFFFAOYSA-N,-0.909,268.60312,-43.28664,483.26649,5.81006,-1136.08062,-0.24013,-0.16527,-1136.11841,-0.23753,-0.16211,1826.276615577,-1324.48378,-0.23067,-0.15462
15625,15786,c1c(O)cc(O)c(c12)cc3c(n2)cnc(O)c3O,DYBVJFGTOCSFGC-UHFFFAOYSA-N,-3.033,235.2802,-38.60939,434.05462,5.40619,-792.12874,-0.1478,-0.0887,-792.16768,-0.16061,-0.10386,1237.685020021,-1324.47933,-0.23409,-0.17228
15626,15787,c1c(F)c(F)cc(c12)cc3c(n2)c(F)ncc3,DYEDBOXIQUVLBP-UHFFFAOYSA-N,-3.793,220.17911,-36.22304,411.34958,5.21985,-871.53822,-0.17726,-0.1164,-871.57533,-0.18448,-0.12506,1245.514560189,-4311.34231,-0.27159,-0.21597
15627,15788,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cncc3O,DYFOHQLRCQMZCU-UHFFFAOYSA-N,-2.816,232.08016,-13.79629,432.33395,5.39206,-1066.66378,-0.22603,-0.14782,-1066.67358,-0.22148,-0.14338,1353.830944917,-871.56208,-0.18681,-0.11289
15628,15789,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,DYPFMPGHJWYXKR-UHFFFAOYSA-N,-2.979,220.01356,-40.10172,413.20246,5.23506,-871.54898,-0.1847,-0.10927,-871.5899,-0.19382,-0.11895,1228.798756525,-4311.39721,-0.28173,-0.21465
15629,15790,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3,DYSRVRISNAHWLM-UHFFFAOYSA-N,-0.991,220.55094,-29.64886,416.6544,5.26339,-681.51982,-0.17041,-0.10033,-681.54841,-0.17993,-0.11634,974.819528062,-946.72136,-0.17244,-0.11102
15630,15791,c1cccc(c12)cc3c(n2)cnc(N)c3N,DZFXRGFIUPQSAZ-UHFFFAOYSA-N,-2.675,226.53257,-14.06403,425.32093,5.33451,-967.5373,-0.22219,-0.14363,-967.54773,-0.21924,-0.14106,1222.031505844,-792.14361,-0.15389,-0.08644
15631,15792,Nc1cccc(c12)c(N)c3c(n2)cncc3,DZMOKLJDBAXWAZ-UHFFFAOYSA-N,-2.934,292.6362,-51.81927,512.72521,6.05182,-1324.46986,-0.23229,-0.16911,-1324.51625,-0.24489,-0.16762,2244.913475787,-967.52766,-0.22408,-0.1416
15632,15793,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,DZMVPPNKAZPYJL-UHFFFAOYSA-N,-1.24,248.94413,-33.86161,459.11623,5.61186,-947.69591,-0.22734,-0.14613,-947.7234,-0.22947,-0.15052,1386.374332419,-2441.15782,-0.26275,-0.19196
15633,15794,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,FARZNZQLNSSOGF-UHFFFAOYSA-N,-3.129,324.72587,-65.92871,577.25091,6.58137,-1512.84373,-0.23461,-0.16025,-1512.90453,-0.24208,-0.16108,2630.844575498,-946.72102,-0.17826,-0.11148
15634,15795,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,FAYBBVMSBXSRPT-UHFFFAOYSA-N,-3.069,253.08452,-44.60644,460.44429,5.62276,-902.74941,-0.14386,-0.0764,-902.7977,-0.15855,-0.09193,1505.887847118,-796.40037,-0.18892,-0.11822
15635,15796,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,FAYSLGVMLZOXTM-UHFFFAOYSA-N,-0.846,218.0906,-14.6131,408.86625,5.19947,-868.37026,-0.2199,-0.13545,-868.38084,-0.2198,-0.13739,1117.335983596,-1165.84291,-0.22461,-0.14866
15636,15797,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cncc3,FBBWEVHWIAMREM-UHFFFAOYSA-N,-2.945,227.16744,-14.60416,426.8166,5.34679,-967.53428,-0.22425,-0.14125,-967.54573,-0.22065,-0.13821,1214.460514961,-868.37596,-0.21851,-0.13766
15637,15798,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,FBNOHOQMINFNDB-UHFFFAOYSA-N,-0.595,348.18755,-37.20002,584.88968,6.64406,-3064.53083,-0.26583,-0.20397,-3064.56677,-0.2566,-0.18676,4145.732301748,-721.24088,-0.19377,-0.1106
15638,15799,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)ncc3O,FCWMKFCKWBTBSI-UHFFFAOYSA-N,-2.831,221.3484,-41.93808,415.46993,5.25367,-871.53833,-0.17751,-0.10748,-871.58204,-0.18907,-0.12165,1241.586365601,-1165.82976,-0.22604,-0.14931
15639,15800,c1c(N)c(N)cc(c12)c(N)c3c(n2)cnc(c3)N,FDCKJKMMSWTMEP-UHFFFAOYSA-N,-3.629,226.34408,-15.29922,421.06536,5.29959,-967.51645,-0.22426,-0.13968,-967.52895,-0.22121,-0.13752,1236.488669339,-2441.16003,-0.26067,-0.18607
15640,15801,c1c(F)c(F)c(F)c(c12)cc3c(n2)cncc3F,FDPKLCDUCVMFQZ-UHFFFAOYSA-N,-4.114,273.34054,-26.11899,481.57819,5.7962,-1817.74573,-0.25054,-0.16609,-1817.77143,-0.23784,-0.15376,2247.527007197,-3064.55307,-0.25404,-0.18929
15641,15802,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,FDYKWABNHKALKU-UHFFFAOYSA-N,-1.106,225.19086,-13.13575,419.31971,5.28526,-967.53449,-0.22088,-0.14066,-967.54429,-0.21841,-0.14006,1248.007735494,-1066.6932,-0.22426,-0.14284
15642,15803,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cncc3O,FEBOFNLPXULCEC-UHFFFAOYSA-N,-2.828,250.10727,-39.98072,454.71042,5.5757,-902.72648,-0.1437,-0.08377,-902.76894,-0.15665,-0.09746,1520.023712772,-871.57687,-0.18086,-0.11329
15643,15804,Oc1cc(O)cc(c12)cc3c(n2)cncc3O,FEDIQSWCRWDOGC-UHFFFAOYSA-N,-3.281,225.91934,-14.89598,419.87649,5.28983,-967.51805,-0.22178,-0.14208,-967.52988,-0.2201,-0.1398,1238.694041972,-1324.49009,-0.231,-0.17124
15644,15805,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)nc(F)c3F,FEHBDIDJNKTUPM-UHFFFAOYSA-N,-4.72,328.68232,-42.7224,589.69729,6.68351,-2441.13451,-0.26416,-0.18808,-2441.17718,-0.24975,-0.17009,2974.379834095,-1021.89652,-0.16518,-0.10954
15645,15806,Fc1c(F)ccc(c12)cc3c(n2)cncc3F,FEKYTPSTNNZMFK-UHFFFAOYSA-N,-3.63,234.62382,-34.0716,432.55907,5.39391,-792.13328,-0.15282,-0.08286,-792.1687,-0.16799,-0.09575,1247.335869383,-946.74133,-0.17508,-0.10619
15646,15807,c1cccc(c12)c(O)c3c(n2)cncc3O,FESXUFWWLVOLOL-UHFFFAOYSA-N,-3.17,234.8587,-12.76907,433.79664,5.40407,-1165.81312,-0.22655,-0.14932,-1165.82101,-0.22185,-0.14458,1514.38580238,-1136.09265,-0.23674,-0.16943
15647,15808,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3,FEXPMJZVRKNLLG-UHFFFAOYSA-N,-4.878,227.38653,-30.45654,420.08453,5.29154,-736.83546,-0.16384,-0.10024,-736.86394,-0.17209,-0.11059,1119.400769156,-1324.48688,-0.24087,-0.16604
15648,15809,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,FFMBTJPXXVUBBL-UHFFFAOYSA-N,-1.297,218.29043,-37.03627,408.40925,5.19572,-871.55423,-0.18468,-0.10893,-871.59292,-0.19201,-0.11603,1254.969824748,-3688.00573,-0.28445,-0.20606
15649,15810,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,FFWIUUYFHPTGKE-UHFFFAOYSA-N,-1.038,213.60678,-15.81346,404.24757,5.16157,-769.22635,-0.21723,-0.13169,-769.23955,-0.21872,-0.13337,986.026390122,-796.41393,-0.18247,-0.11054
15650,15811,Fc1cc(F)cc(c12)c(F)c3c(n2)c(F)ncc3F,FGENXEWVMFYKSR-UHFFFAOYSA-N,-4.215,296.76414,-57.12564,532.20052,6.21165,-1324.46116,-0.23209,-0.15609,-1324.51262,-0.23983,-0.15785,2185.747253853,-868.3942,-0.21848,-0.13985
15651,15812,Oc1cccc(c12)c(O)c3c(n2)cnc(O)c3O,FGHVEZGENRWKTI-UHFFFAOYSA-N,-2.954,345.30927,-31.63734,579.61971,6.60081,-3064.52655,-0.2557,-0.19912,-3064.55529,-0.24957,-0.18563,4167.776069642,-1512.88368,-0.23367,-0.17301
15652,15813,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,FHJBJJNVCQCWAA-UHFFFAOYSA-N,-3.146,216.43192,-33.09033,406.56386,5.18058,-681.51571,-0.17595,-0.09872,-681.55041,-0.1873,-0.10986,994.433850993,-3064.59422,-0.26894,-0.1958
15653,15814,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,FHZIOWPTZDNCOU-UHFFFAOYSA-N,-2.997,224.35012,-34.95296,418.61462,5.27947,-736.81697,-0.17019,-0.09368,-736.85468,-0.18357,-0.10563,1118.681984312,-796.40121,-0.18721,-0.11905
15654,15815,Oc1cccc(c12)c(O)c3c(n2)c(O)nc(O)c3O,FITKLBWSVJTDKR-UHFFFAOYSA-N,-2.644,212.48476,-30.32881,398.41522,5.1137,-796.39817,-0.18999,-0.11071,-796.42933,-0.19719,-0.1174,1139.334471372,-3064.5797,-0.276,-0.19687
15655,15816,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,FJBRESYWQRSGEK-UHFFFAOYSA-N,-2.836,242.09672,-26.8957,445.42674,5.49951,-1194.32068,-0.22627,-0.14142,-1194.34461,-0.22805,-0.14243,1392.07234623,-967.5454,-0.22025,-0.14196
15656,15817,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,FJCCNMKRBVSFCW-UHFFFAOYSA-N,-2.65,288.01189,-53.01266,520.83047,6.11834,-1324.45437,-0.23336,-0.16445,-1324.50149,-0.24197,-0.16448,2243.078546462,-736.83311,-0.16275,-0.10262
15657,15818,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,FJTVBIRVKBWFOP-UHFFFAOYSA-N,-0.746,244.44617,-11.79872,448.47847,5.52456,-1264.96649,-0.23036,-0.15629,-1264.97378,-0.22298,-0.14845,1644.237412514,-1264.97574,-0.22872,-0.15025
15658,15819,c1ccc(O)c(c12)cc3c(n2)c(O)nc(c3)O,FKFIHCRCPHAFDE-UHFFFAOYSA-N,-3.062,226.06487,-42.02175,419.62736,5.28778,-946.70129,-0.17181,-0.11145,-946.7449,-0.18133,-0.12219,1380.119400372,-946.74108,-0.18009,-0.11036
15659,15820,c1c(F)cc(F)c(c12)cc3c(n2)cnc(F)c3,FKUSNLWGCFVZOT-UHFFFAOYSA-N,-3.966,289.01591,-37.71141,518.43629,6.09869,-1817.73156,-0.24532,-0.15854,-1817.76715,-0.23866,-0.15359,2051.979351641,-796.39938,-0.18266,-0.11049
15660,15821,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,FKZYBIXOJMSYRJ-UHFFFAOYSA-N,-3.026,279.94507,-32.91921,494.4169,5.90157,-1817.72548,-0.24988,-0.17384,-1817.75644,-0.24048,-0.16289,2171.007450318,-871.56706,-0.17257,-0.10863
15661,15822,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,FMPSWGDNBIRTGG-UHFFFAOYSA-N,-0.995,241.92903,-37.77403,439.62143,5.45187,-847.43866,-0.15,-0.08072,-847.47701,-0.16311,-0.0938,1387.998671011,-1512.86607,-0.23282,-0.17173
15662,15823,Oc1c(O)ccc(c12)cc3c(n2)cncc3O,FMVDXYSQOAENNI-UHFFFAOYSA-N,-3.249,209.03303,-32.21249,395.73369,5.09169,-721.22053,-0.19579,-0.1152,-721.25368,-0.20425,-0.12276,995.813988692,-871.55723,-0.18395,-0.10347
15663,15824,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,FMWVRHJPEWNDCO-UHFFFAOYSA-N,-0.908,211.37095,-30.53153,400.65291,5.13207,-721.23293,-0.19502,-0.11341,-721.26275,-0.2037,-0.12314,987.681998838,-681.5303,-0.1682,-0.10573
15664,15825,Fc1c(F)ccc(c12)cc3c(n2)c(F)nc(F)c3,FMXXJXHAFGFNFP-UHFFFAOYSA-N,-4.174,287.52954,-35.19511,511.36577,6.04066,-1817.73371,-0.24904,-0.16892,-1817.76867,-0.24024,-0.1566,2123.544930598,-792.14116,-0.15697,-0.09487
15665,15826,Nc1c(N)ccc(c12)cc3c(n2)cncc3N,FNFLWTWNXIOVKT-UHFFFAOYSA-N,-3.42,241.42295,-40.34603,440.54891,5.45948,-847.4244,-0.15731,-0.08573,-847.46708,-0.16889,-0.09921,1380.152647983,-1136.10118,-0.24041,-0.16459
15666,15827,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3F,FNSBDUXKQPUZSH-UHFFFAOYSA-N,-4.566,225.2314,-13.34252,422.09173,5.30801,-967.52532,-0.22205,-0.14542,-967.53405,-0.21991,-0.14302,1225.172235567,-792.14686,-0.14775,-0.08874
15667,15828,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)nc(c3)O,FODDCUDLQZOVJK-UHFFFAOYSA-N,-2.916,330.5637,-70.55918,576.53159,6.57546,-1701.21601,-0.23763,-0.17866,-1701.28003,-0.2493,-0.17797,3284.019649743,-871.55479,-0.17676,-0.11583
15668,15829,c1cc(O)cc(c12)cc3c(n2)c(O)ncc3O,FOPKSHLVZZAFQN-UHFFFAOYSA-N,-3.273,245.68327,-36.19214,448.14007,5.52178,-947.69025,-0.23384,-0.15521,-947.72335,-0.23171,-0.14977,1438.846276918,-1066.68222,-0.22524,-0.14714
15669,15830,c1cc(O)cc(c12)cc3c(n2)c(O)nc(O)c3O,FOSVGNUBTVKNCZ-UHFFFAOYSA-N,-2.906,211.69734,-31.19203,397.61244,5.10711,-796.38429,-0.18686,-0.11284,-796.41568,-0.19569,-0.12077,1142.542899771,-871.56443,-0.18432,-0.10891
15670,15831,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,FQIJWIUWWSFYDJ-UHFFFAOYSA-N,-2.78,204.95132,-23.99561,390.01327,5.04475,-646.06408,-0.19888,-0.11934,-646.08602,-0.20373,-0.12913,882.213295935,-681.53665,-0.17009,-0.10038
15671,15832,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cncc3,FQSQYMGNGIJHHO-UHFFFAOYSA-N,-2.921,314.6502,-64.10214,562.52508,6.46052,-1512.84551,-0.23675,-0.17881,-1512.90434,-0.24729,-0.17418,2730.766184102,-967.55502,-0.22146,-0.14279
15672,15833,Nc1cccc(c12)cc3c(n2)cncc3N,FRRFCZMFIIVJDY-UHFFFAOYSA-N,-2.451,295.05962,-51.60855,526.58903,6.1656,-1324.45241,-0.23529,-0.16041,-1324.49868,-0.23648,-0.1625,2241.002748056,-1324.49394,-0.23329,-0.16823
15673,15834,c1c(N)c(N)cc(c12)cc3c(n2)cnc(N)c3N,FSIYYIOHYLXSEE-UHFFFAOYSA-N,-3.592,425.16528,-46.04963,717.45344,7.73198,-4311.34948,-0.2912,-0.22271,-4311.39427,-0.27223,-0.20191,6475.399361224,-947.714,-0.22678,-0.1456
15674,15835,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cncc3,FSSMHRUHXGOJOO-UHFFFAOYSA-N,-2.928,223.11942,-14.44957,415.51058,5.254,-967.51016,-0.2214,-0.14024,-967.52061,-0.22071,-0.13992,1249.879502315,-1512.87179,-0.23489,-0.15956
15675,15836,Nc1c(N)ccc(c12)c(N)c3c(n2)cnc(c3)N,FTGWTLUOPOFRDM-UHFFFAOYSA-N,-3.679,206.49062,-16.20942,391.54004,5.05728,-670.06084,-0.21179,-0.12813,-670.07436,-0.21472,-0.13323,881.736774919,-902.76954,-0.1437,-0.07618
15676,15837,Oc1c(O)cc(O)c(c12)cc3c(n2)cncc3O,FTJGIHWLSWVIEM-UHFFFAOYSA-N,-3.036,274.39427,-24.36862,488.33819,5.85168,-1817.73239,-0.23895,-0.16364,-1817.75262,-0.23561,-0.15732,2182.239016281,-868.3837,-0.21933,-0.13494
15677,15838,Fc1c(F)c(F)cc(c12)cc3c(n2)cnc(F)c3F,FUDSYPOYFFIHGX-UHFFFAOYSA-N,-4.53,242.47575,-41.32702,441.21006,5.46491,-847.44204,-0.1563,-0.08253,-847.48512,-0.16827,-0.09512,1381.720264728,-967.55021,-0.22367,-0.14068
15678,15839,c1c(O)c(O)cc(c12)c(O)c3c(n2)cnc(c3)O,FUMPYSDFYYTWLC-UHFFFAOYSA-N,-3.004,208.25037,-24.53383,394.08312,5.07815,-626.20861,-0.18164,-0.11545,-626.23107,-0.18383,-0.1251,881.392390342,-3064.56529,-0.26576,-0.20249
15679,15840,c1cc(N)cc(c12)cc3c(n2)cnc(c3)N,FUNLCCYNYAQDAN-UHFFFAOYSA-N,-2.031,223.84262,-36.83139,417.60065,5.27115,-946.71351,-0.17357,-0.11211,-946.75075,-0.17977,-0.12011,1382.185398107,-871.556,-0.17697,-0.10709
15680,15841,c1c(F)cc(F)c(c12)cc3c(n2)c(F)nc(F)c3,FUOMCZJBYUKHTQ-UHFFFAOYSA-N,-4.162,292.30593,-52.87457,515.86976,6.07763,-1324.46385,-0.23689,-0.16804,-1324.51217,-0.24257,-0.16635,2252.203887326,-967.53248,-0.22371,-0.13913
15681,15842,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,FURMTAPRANXJHG-UHFFFAOYSA-N,-2.659,230.0895,-14.13648,426.77447,5.34644,-1066.67115,-0.22239,-0.14648,-1066.68115,-0.21838,-0.14383,1374.315825121,-1817.7687,-0.25023,-0.16512
15682,15843,O=C(O)c(c1)ccc(c12)cc3c(n2)cncc3C(=O)O,FVTLJYACGMPGDF-UHFFFAOYSA-N,-3.247,253.19083,-41.4897,461.28993,5.6297,-902.72373,-0.15363,-0.09465,-902.7667,-0.1643,-0.1078,1499.61555388,-967.55161,-0.22024,-0.13998
15683,15844,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,FVTRPGVZQPWSBI-UHFFFAOYSA-N,-2.929,337.92246,-47.89095,597.53501,6.74783,-2441.14152,-0.25982,-0.17393,-2441.18842,-0.24868,-0.16118,2852.306022934,-902.74681,-0.14358,-0.08364
15684,15845,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)nc(c3)N,FVULWCFTKOAVMN-UHFFFAOYSA-N,-4.002,344.96647,-37.91176,576.95104,6.57891,-3064.5201,-0.27081,-0.20917,-3064.55753,-0.25931,-0.19135,4218.33464934,-967.53613,-0.22115,-0.14139
15685,15846,Fc1cc(F)cc(c12)c(F)c3c(n2)cncc3,FWAHXDSIIBMODY-UHFFFAOYSA-N,-3.763,232.12581,-38.80623,429.54327,5.36916,-792.11643,-0.16241,-0.08681,-792.15889,-0.17621,-0.10053,1251.564586161,-2441.16319,-0.26316,-0.18688
15686,15847,c1c(F)c(F)cc(c12)cc3c(n2)c(F)nc(F)c3,FWNCAWVNJSTVSS-UHFFFAOYSA-N,-4.147,225.74852,-15.14608,419.74923,5.28878,-967.51738,-0.22101,-0.14209,-967.52935,-0.21869,-0.14015,1241.799359606,-792.15026,-0.15271,-0.08269
15687,15848,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,FWVLFRYOHOIBPC-UHFFFAOYSA-N,-0.864,228.58877,-14.1203,422.30288,5.30974,-1066.66566,-0.22007,-0.14644,-1066.67577,-0.2168,-0.14422,1390.404396396,-1165.83107,-0.22583,-0.14866
15688,15849,c1cc(O)c(O)c(c12)cc3c(n2)c(O)ncc3O,FWVOSQNEQXGGIN-UHFFFAOYSA-N,-3.006,248.03186,-35.84617,448.08009,5.52129,-947.69089,-0.22221,-0.15439,-947.7249,-0.23131,-0.15056,1451.009113302,-736.8509,-0.16372,-0.10015
15689,15850,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)ncc3,FXUFIRNMJDAMRD-UHFFFAOYSA-N,-4.104,267.72811,-43.84041,482.47663,5.80357,-1136.07049,-0.23191,-0.16141,-1136.10856,-0.23608,-0.16037,1807.243505047,-871.5706,-0.18413,-0.1085
15690,15851,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,FXUYPJFWMBHGAV-UHFFFAOYSA-N,-1.719,292.15475,-52.48911,513.5001,6.05818,-1324.47295,-0.23495,-0.17116,-1324.51938,-0.24494,-0.16684,2241.295379366,-769.23913,-0.21693,-0.13132
15691,15852,Fc1cccc(c12)c(F)c3c(n2)c(F)nc(F)c3,FYHKASDAFMGGTO-UHFFFAOYSA-N,-4.043,288.21907,-52.09158,505.78436,5.99486,-1324.4544,-0.23173,-0.17273,-1324.50189,-0.24157,-0.1689,2301.353408395,-1324.48593,-0.23265,-0.15539
15692,15853,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cnc(N)c3N,FYYLJKXQMFFFKH-UHFFFAOYSA-N,-3.99,216.81964,-13.79313,405.91803,5.17527,-868.37122,-0.21783,-0.13438,-868.38124,-0.21974,-0.13639,1133.454340624,-3064.56268,-0.2561,-0.19775
15693,15854,Fc1c(F)ccc(c12)cc3c(n2)c(F)ncc3F,FZVUHPBXHVPTRY-UHFFFAOYSA-N,-4.042,274.58623,-45.63578,498.61191,5.93599,-1136.06599,-0.22845,-0.15776,-1136.10886,-0.23296,-0.1531,1772.834184873,-681.5309,-0.17588,-0.09861
15694,15855,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,GAGOHLFBWKEKCJ-UHFFFAOYSA-N,-1.112,334.83132,-68.98146,626.59309,6.98631,-1701.2283,-0.24626,-0.19,-1701.29092,-0.25186,-0.18292,3218.09000593,-736.83289,-0.17003,-0.09347
15695,15856,c1c(N)ccc(c12)c(N)c3c(n2)c(N)ncc3N,GAPVEZRYHOPXSY-UHFFFAOYSA-N,-3.685,283.62358,-52.24892,525.99438,6.16072,-1324.45307,-0.23773,-0.17259,-1324.50008,-0.24439,-0.1683,2320.907964923,-796.41525,-0.18953,-0.11028
15696,15857,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3F,GAQLIBLJPAHEBP-UHFFFAOYSA-N,-4.795,215.81468,-37.29274,406.82429,5.18271,-796.37698,-0.19207,-0.11036,-796.41563,-0.20192,-0.12115,1102.000708056,-1194.33764,-0.22693,-0.14104
15697,15858,Nc1c(N)ccc(c12)cc3c(n2)c(N)ncc3,GBEHDYFUNKKMEJ-UHFFFAOYSA-N,-3.351,235.89421,-36.72783,432.86641,5.39643,-792.13148,-0.15333,-0.0975,-792.16797,-0.16251,-0.10894,1245.611332824,-1324.47927,-0.23344,-0.16353
15698,15859,c1cc(O)cc(c12)c(O)c3c(n2)c(O)ncc3O,GBNKHIHZOGSSDK-UHFFFAOYSA-N,-2.978,333.36834,-73.90608,606.5433,6.82176,-1701.21891,-0.24773,-0.18251,-1701.28714,-0.24995,-0.17812,3242.39327045,-1264.98639,-0.22949,-0.15543
15699,15860,c1c(F)ccc(c12)cc3c(n2)c(F)ncc3,GCACCMWKOYXFOU-UHFFFAOYSA-N,-3.623,236.80715,-39.58461,438.74494,5.44468,-792.14254,-0.14185,-0.07814,-792.18271,-0.15732,-0.09357,1235.254716346,-946.72033,-0.17134,-0.11096
15700,15861,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,GCOMWKQYUYFABM-UHFFFAOYSA-N,-3.124,286.61349,-33.86551,510.83606,6.03631,-1817.72284,-0.24289,-0.16309,-1817.75476,-0.23551,-0.15713,2133.23734476,-1817.75428,-0.24462,-0.15792
15701,15862,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,GDBKJDZOXVOMRO-UHFFFAOYSA-N,-0.897,220.5256,-15.54378,415.62347,5.25493,-868.37558,-0.22003,-0.13933,-868.388,-0.21752,-0.13883,1094.493858848,-1817.74804,-0.24921,-0.1729
15702,15863,c1c(N)ccc(c12)c(N)c3c(n2)cncc3,GDPXCBHZARQQGT-UHFFFAOYSA-N,-2.706,224.1204,-14.15323,417.85439,5.27323,-967.51093,-0.22419,-0.13902,-967.52081,-0.22254,-0.13886,1244.775958961,-847.45616,-0.1498,-0.08041
15703,15864,c1c(N)ccc(c12)c(N)c3c(n2)cncc3N,GEYNRUDQWBSUDZ-UHFFFAOYSA-N,-3.458,340.07821,-31.46128,572.52667,6.5426,-3064.54954,-0.27372,-0.20301,-3064.57911,-0.25753,-0.18519,4182.009162257,-721.2341,-0.19552,-0.11477
15704,15865,c1ccc(O)c(c12)c(O)c3c(n2)c(O)ncc3,GFDVEGMUXLJYNS-UHFFFAOYSA-N,-3.19,390.69212,-41.10577,649.14839,7.17141,-3687.94744,-0.27404,-0.20575,-3687.9889,-0.26106,-0.18442,5111.20402765,-721.24636,-0.19467,-0.11309
15705,15866,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,GFEMZGVIWWDIGT-UHFFFAOYSA-N,-2.919,396.6798,-44.8602,651.85126,7.1936,-3687.93638,-0.28224,-0.21547,-3687.9815,-0.26486,-0.19371,5174.994466432,-1817.75625,-0.24939,-0.16806
15706,15867,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,GFSILASOQROISH-UHFFFAOYSA-N,-3.12,411.37759,-47.33529,670.21411,7.3443,-4311.31033,-0.27765,-0.21766,-4311.35808,-0.26556,-0.20119,6572.541736901,-847.44326,-0.15702,-0.08537
15707,15868,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3F,GHKZMMTUUIFTQN-UHFFFAOYSA-N,-4.66,220.80679,-42.92684,415.73257,5.25582,-871.55459,-0.17904,-0.10589,-871.59882,-0.19044,-0.1165,1237.582834709,-967.54268,-0.22138,-0.14469
15708,15869,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)ncc3O,GIBDNMVVJOCKLC-UHFFFAOYSA-N,-2.832,224.05667,-36.92631,415.92159,5.25737,-946.69141,-0.17999,-0.11856,-946.72988,-0.18321,-0.12386,1379.453095057,-1701.24675,-0.23805,-0.17758
15709,15870,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)cncc3S(=O)(=O)O,GIIYNCOOJYFNBY-UHFFFAOYSA-N,-1.983,392.67165,-39.98668,666.5083,7.31388,-3687.93331,-0.27626,-0.21202,-3687.97291,-0.25976,-0.1918,5144.380351762,-947.7073,-0.23426,-0.15462
15710,15871,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,GJSFGZJZLMUQCK-UHFFFAOYSA-N,-1.6,219.41096,-14.88477,409.92318,5.20814,-868.36998,-0.21838,-0.13758,-868.38184,-0.21803,-0.13797,1119.858871228,-796.40016,-0.1865,-0.11231
15711,15872,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)ncc3N,GKFKZBIBKOUVKF-UHFFFAOYSA-N,-4.161,211.38313,-30.87574,401.76563,5.1412,-721.23138,-0.19214,-0.11384,-721.26239,-0.20233,-0.12292,988.504911847,-646.07679,-0.19858,-0.11904
15712,15873,c1c(O)ccc(c12)c(O)c3c(n2)cncc3,GKHLQIBYTFGKCJ-UHFFFAOYSA-N,-3.18,374.4478,-42.08473,620.21337,6.93395,-3687.92027,-0.27525,-0.21801,-3687.96165,-0.26376,-0.19871,5344.967411019,-1512.87261,-0.23764,-0.17786
15713,15874,c1cc(O)cc(c12)cc3c(n2)c(O)ncc3,GKQDTZMZQNWFPA-UHFFFAOYSA-N,-3.116,221.63398,-36.83944,410.65015,5.21411,-946.70377,-0.17303,-0.11409,-946.74188,-0.18231,-0.11887,1399.774014922,-1324.47788,-0.23463,-0.15969
15714,15875,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,GKRJWCCONHBAKS-UHFFFAOYSA-N,-1.743,398.29668,-49.33062,689.97988,7.50651,-3687.93951,-0.27598,-0.20703,-3687.98924,-0.26344,-0.18566,5109.21709044,-4311.39769,-0.28955,-0.22067
15715,15876,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cncc3N,GMBVOJIOFKQYAM-UHFFFAOYSA-N,-4.068,217.88026,-31.85722,405.91065,5.17521,-871.54867,-0.17983,-0.1118,-871.5812,-0.18416,-0.1197,1262.687762321,-967.52763,-0.22067,-0.13944
15716,15877,c1c(F)cc(F)c(c12)cc3c(n2)cnc(F)c3F,GMOVFAJPAYSADO-UHFFFAOYSA-N,-4.181,224.04178,-26.75104,413.93094,5.24104,-736.81954,-0.15784,-0.09462,-736.84578,-0.16411,-0.10702,1133.672471405,-670.07245,-0.21147,-0.12781
15717,15878,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,GNJOXINESDXQIZ-UHFFFAOYSA-N,-2.143,217.06507,-29.51091,407.81009,5.1908,-681.50881,-0.17484,-0.11146,-681.53744,-0.17761,-0.1228,991.77263476,-1817.7555,-0.23962,-0.16275
15718,15879,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cncc3,GNNBGMXHJGCNFN-UHFFFAOYSA-N,-3.199,250.77204,-32.86621,460.96111,5.627,-947.68397,-0.22129,-0.14183,-947.71185,-0.22378,-0.14822,1427.234868728,-847.46021,-0.15602,-0.08215
15719,15880,c1ccc(O)c(c12)c(O)c3c(n2)cncc3O,GNTJFUOQIVLZFX-UHFFFAOYSA-N,-3.162,318.31331,-66.12645,559.80867,6.43822,-1512.84186,-0.23652,-0.15984,-1512.90232,-0.24262,-0.16235,2669.437504422,-626.22041,-0.18148,-0.11528
15720,15881,c1ccc(O)c(c12)cc3c(n2)cncc3,GODZETRHOMERSN-UHFFFAOYSA-N,-3.133,381.44835,-40.9608,650.78877,7.18488,-3687.91572,-0.25971,-0.19766,-3687.95464,-0.25535,-0.18438,5284.841771613,-946.73205,-0.17302,-0.11148
15721,15882,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,GOIIFXDHANQMMX-UHFFFAOYSA-N,-2.931,291.43349,-54.56268,518.58545,6.09991,-1324.45557,-0.23194,-0.15604,-1324.5042,-0.23737,-0.16039,2239.677518643,-1324.4879,-0.23733,-0.1673
15722,15883,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,GOOLESPVMUYAHX-UHFFFAOYSA-N,-3.09,338.27892,-46.16701,593.27634,6.71288,-2441.14683,-0.26857,-0.18548,-2441.19362,-0.25035,-0.16307,2857.428234471,-1066.68818,-0.22165,-0.14583
15723,15884,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,GORHQHZZUGCZPT-UHFFFAOYSA-N,-0.787,217.25846,-39.65732,406.81003,5.1826,-871.54151,-0.18449,-0.10957,-871.5831,-0.19441,-0.1184,1258.510736104,-902.74529,-0.15298,-0.09423
15724,15885,Fc1c(F)ccc(c12)c(F)c3c(n2)cncc3F,GQSBAYNAIIGMNL-UHFFFAOYSA-N,-4.06,225.72006,-14.27322,423.34128,5.31826,-967.52121,-0.22388,-0.14344,-967.53115,-0.22039,-0.1409,1219.234189953,-2441.17036,-0.25883,-0.1729
15725,15886,Fc1cccc(c12)cc3c(n2)cncc3,GRVUASURYKZCQV-UHFFFAOYSA-N,-3.537,215.29782,-14.5653,402.89307,5.15045,-868.36179,-0.21647,-0.1352,-868.37193,-0.21769,-0.13785,1136.867706471,-3064.55434,-0.27056,-0.20782
15726,15887,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,GSOWUNJAWATSAW-UHFFFAOYSA-N,-1.161,219.60229,-42.45587,412.87568,5.23237,-871.5474,-0.17789,-0.10836,-871.59156,-0.18941,-0.11958,1240.680685536,-792.13373,-0.16225,-0.08654
15727,15888,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ncc3,GSQUAAOGNBCATC-UHFFFAOYSA-N,-4.072,245.16803,-44.68159,448.73392,5.52666,-847.44979,-0.14265,-0.07439,-847.49474,-0.15767,-0.09165,1371.682305415,-967.53665,-0.22026,-0.14121
15728,15889,c1ccc(N)c(c12)cc3c(n2)cncc3,GSUZAMWGSKDUCA-UHFFFAOYSA-N,-3.055,220.75953,-14.77658,416.77265,5.26436,-868.38495,-0.21915,-0.13814,-868.39693,-0.21804,-0.13705,1096.690664222,-1066.68397,-0.21938,-0.14575
15729,15890,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cnc(c3)O,GSWHGRCEJIBJKQ-UHFFFAOYSA-N,-2.926,220.63179,-29.93164,417.28525,5.26856,-681.51935,-0.16489,-0.10201,-681.54832,-0.17544,-0.11728,974.817057628,-947.70841,-0.22335,-0.15374
15730,15891,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,GSXFWLLHGQPGSF-UHFFFAOYSA-N,-3.178,205.05172,-23.10423,390.01613,5.04477,-646.06329,-0.20015,-0.11914,-646.0845,-0.20792,-0.1283,882.192427063,-1136.09209,-0.23213,-0.16064
15731,15892,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3,GTBDLYFKGLURHO-UHFFFAOYSA-N,-4.389,267.2896,-42.92871,482.39533,5.80291,-1136.07093,-0.23071,-0.15572,-1136.10815,-0.23431,-0.15895,1822.643578908,-1324.49633,-0.23556,-0.1704
15732,15893,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cnc(N)c3N,GTELPJXJJCWWHO-UHFFFAOYSA-N,-4.0,233.4411,-37.48688,429.66273,5.37014,-792.12374,-0.16294,-0.09325,-792.16254,-0.17217,-0.10594,1247.438655414,-1324.4786,-0.23272,-0.1719
15733,15894,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,GTFPIGCWFDLYDU-UHFFFAOYSA-N,-1.072,218.94783,-30.60705,412.63935,5.23044,-681.51481,-0.16489,-0.10443,-681.54317,-0.17287,-0.11915,986.236931526,-868.38673,-0.2173,-0.13388
15734,15895,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,GTRIKLKYAFHDTB-UHFFFAOYSA-N,-0.913,322.32206,-34.39006,552.21855,6.37593,-2441.15541,-0.26579,-0.18215,-2441.18983,-0.24635,-0.16255,3058.883216867,-1136.08995,-0.22902,-0.15695
15735,15896,c1c(N)cc(N)c(c12)c(N)c3c(n2)cncc3N,GTYNGBOLJYFQDS-UHFFFAOYSA-N,-3.676,219.22776,-35.73199,411.20085,5.21863,-871.55184,-0.17972,-0.10741,-871.58723,-0.188,-0.11845,1246.883283222,-1701.26025,-0.24685,-0.18881
15736,15897,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)ncc3,GTYPMNPRXSBLMF-UHFFFAOYSA-N,-4.035,235.87815,-37.67465,437.12618,5.43139,-792.12323,-0.15381,-0.09757,-792.16151,-0.16739,-0.11039,1239.313217986,-1324.47663,-0.23881,-0.17158
15737,15898,Fc1ccc(F)c(c12)c(F)c3c(n2)cnc(F)c3F,GUULVUYIVVYHRN-UHFFFAOYSA-N,-4.32,254.05072,-46.63953,461.85764,5.63436,-902.73505,-0.13775,-0.09172,-902.78272,-0.15151,-0.10563,1505.291557849,-796.39274,-0.19157,-0.10993
15738,15899,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)ncc3,GVFRGWHNUIKGPZ-UHFFFAOYSA-N,-3.05,216.55776,-33.86702,409.45122,5.20427,-796.39008,-0.18855,-0.11329,-796.42393,-0.19791,-0.12264,1091.23132832,-792.1494,-0.15318,-0.09728
15739,15900,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3,GVFVDLFNCSDVOS-UHFFFAOYSA-N,-3.003,314.19248,-64.61872,579.14622,6.59692,-1512.84422,-0.24615,-0.18006,-1512.90315,-0.24818,-0.17417,2707.114201165,-1701.25087,-0.24791,-0.18159
15740,15901,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,GVPBVGNOTBEJJF-UHFFFAOYSA-N,-3.128,374.62315,-41.66034,620.80593,6.93881,-3687.92363,-0.28228,-0.21702,-3687.96435,-0.26541,-0.19663,5347.442845263,-792.15953,-0.1419,-0.07827
15741,15902,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,GVWAWOBRWKJSLT-UHFFFAOYSA-N,-3.122,225.89754,-26.4297,423.57628,5.32019,-759.30482,-0.21974,-0.13671,-759.3267,-0.22272,-0.14065,1052.605730114,-1817.74597,-0.24224,-0.16235
15742,15903,c1cccc(c12)c(F)c3c(n2)c(F)ncc3F,GVXWCIIOODZYNQ-UHFFFAOYSA-N,-3.58,225.19965,-12.85695,422.75594,5.31346,-967.52907,-0.22045,-0.14402,-967.53775,-0.21852,-0.14242,1241.79587288,-868.391,-0.21947,-0.13875
15743,15904,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3,GWJMWVYYGOUUBD-UHFFFAOYSA-N,-2.873,216.06699,-34.99594,407.1116,5.18507,-796.38648,-0.18505,-0.11025,-796.42138,-0.19293,-0.1225,1114.572983477,-967.52629,-0.22353,-0.13843
15744,15905,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,GWMMFYSFLYUYRU-UHFFFAOYSA-N,-2.213,373.39259,-43.94501,649.26919,7.17241,-3064.55852,-0.28158,-0.19991,-3064.60367,-0.2587,-0.17294,3840.342887701,-3064.58461,-0.27294,-0.20152
15745,15906,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,GXBWBINNAXXVKM-UHFFFAOYSA-N,-3.054,209.17871,-27.58835,395.16595,5.08704,-721.23289,-0.19297,-0.11123,-721.26076,-0.20292,-0.11973,1009.439529263,-3687.99117,-0.2737,-0.20406
15746,15907,c1c(O)c(O)cc(c12)cc3c(n2)cncc3O,GXGHULMLYRYPLX-UHFFFAOYSA-N,-3.038,220.88784,-43.63617,416.20374,5.25969,-871.55214,-0.17729,-0.10774,-871.59818,-0.18973,-0.11708,1236.760230401,-3687.97811,-0.28104,-0.21371
15747,15908,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)ncc3,GYDLVHSCRJHSRD-UHFFFAOYSA-N,-3.716,336.86488,-33.95081,565.77078,6.48715,-3064.5182,-0.25578,-0.19666,-3064.54865,-0.25104,-0.18592,4246.048075288,-4311.3592,-0.27721,-0.2159
15748,15909,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,GYNCTJDSDKEOSP-UHFFFAOYSA-N,-2.202,241.41456,-41.28215,441.20893,5.4649,-847.43229,-0.1539,-0.08132,-847.47456,-0.16508,-0.09453,1381.941781096,-871.57175,-0.17862,-0.10549
15749,15910,c1c(N)ccc(c12)c(N)c3c(n2)c(N)nc(c3)N,GZJPHZNVWNDTOM-UHFFFAOYSA-N,-3.686,333.60461,-72.09455,588.91414,6.67708,-1701.22148,-0.23934,-0.18183,-1701.28892,-0.25065,-0.17858,3244.280374425,-946.71034,-0.17923,-0.11781
15750,15911,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,GZNKOJSKAXGMCZ-UHFFFAOYSA-N,-1.63,211.53449,-14.76705,398.93557,5.11797,-769.22091,-0.21744,-0.13136,-769.23146,-0.21989,-0.13474,993.08341189,-3687.97625,-0.27552,-0.21033
15751,15912,Fc1cc(F)cc(c12)cc3c(n2)cnc(F)c3,HAOHLVULQFUJJU-UHFFFAOYSA-N,-3.891,407.31665,-43.73709,672.67738,7.36451,-4311.31743,-0.2904,-0.22813,-4311.36161,-0.27271,-0.20653,6597.443219016,-868.38685,-0.2178,-0.13697
15752,15913,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cncc3,HAXDJXUPDAQZNR-UHFFFAOYSA-N,-4.113,330.68877,-70.9914,604.23938,6.80286,-1701.21305,-0.24107,-0.17887,-1701.27914,-0.24754,-0.17765,3302.650779475,-721.24568,-0.19183,-0.11342
15753,15914,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,HBCREEFKLHSOMV-UHFFFAOYSA-N,-0.907,357.28864,-83.14675,649.77499,7.17656,-1889.60063,-0.24601,-0.18447,-1889.67773,-0.25125,-0.18218,3778.516581552,-3687.9615,-0.27488,-0.21622
15754,15915,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,HBGDVRAHJNOAIC-UHFFFAOYSA-N,-0.704,389.94385,-45.19539,681.64586,7.43811,-3687.93681,-0.27627,-0.21074,-3687.98199,-0.26782,-0.18813,5131.920783723,-946.72185,-0.17253,-0.11333
15755,15916,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,HBIGFXILCCVIRY-UHFFFAOYSA-N,-0.822,255.10006,-42.12028,463.45511,5.64747,-902.74119,-0.14687,-0.08709,-902.78408,-0.1605,-0.10117,1496.915715935,-3687.98234,-0.27546,-0.20529
15756,15917,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,HBIUDNZHDWPEEI-UHFFFAOYSA-N,-0.764,216.43186,-33.01854,403.47703,5.15524,-871.54699,-0.17351,-0.11708,-871.58074,-0.18416,-0.12113,1272.12678535,-871.56404,-0.1794,-0.11132
15757,15918,c1cc(O)cc(c12)c(O)c3c(n2)c(O)nc(c3)O,HBJGORRQHMUWCO-UHFFFAOYSA-N,-2.97,246.57738,-27.8197,454.63672,5.5751,-1194.32158,-0.22902,-0.14262,-1194.34739,-0.22669,-0.14184,1344.686546367,-736.83462,-0.15785,-0.09439
15758,15919,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)cncc3O,HBLATVQPYBHVSK-UHFFFAOYSA-N,-2.979,225.95502,-14.86954,423.68107,5.32105,-967.51998,-0.22013,-0.14527,-967.53129,-0.21721,-0.14266,1225.811835849,-681.52479,-0.17447,-0.11121
15759,15920,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,HBNPISGXSCBIQI-UHFFFAOYSA-N,-0.681,288.78161,-38.16547,516.88417,6.08595,-1817.73006,-0.23755,-0.15839,-1817.76579,-0.23729,-0.15378,2103.527410636,-947.7026,-0.22093,-0.14137
15760,15921,Fc1cccc(c12)cc3c(n2)c(F)ncc3F,HBSODTMCJCUOFQ-UHFFFAOYSA-N,-3.689,234.58227,-34.77985,432.12803,5.39037,-792.13126,-0.15327,-0.08413,-792.16673,-0.16687,-0.09732,1248.038504431,-1512.86901,-0.23626,-0.15916
15761,15922,c1c(O)ccc(c12)cc3c(n2)c(O)ncc3,HCUWICAGAAXOOU-UHFFFAOYSA-N,-3.091,245.02189,-43.44325,449.25879,5.53096,-847.42566,-0.1492,-0.09038,-847.47065,-0.16619,-0.10424,1365.021733886,-3687.95677,-0.2602,-0.19596
15762,15923,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,HDARQAZRTUVXOB-UHFFFAOYSA-N,-0.758,237.47639,-37.07291,439.26717,5.44896,-792.12252,-0.14566,-0.09855,-792.15947,-0.15792,-0.11383,1228.425520629,-1324.47908,-0.23165,-0.15536
15763,15924,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cncc3O,HDBCJBLZZMRYSG-UHFFFAOYSA-N,-2.753,222.79579,-24.7902,417.6939,5.27192,-759.30172,-0.21832,-0.1358,-759.32118,-0.22389,-0.14125,1077.646497262,-2441.17549,-0.26742,-0.1842
15764,15925,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,HDLSZEUHRAFTIE-UHFFFAOYSA-N,-0.747,388.95285,-40.71248,670.41816,7.34597,-3687.95541,-0.28512,-0.21425,-3687.99536,-0.26743,-0.19174,5227.082674762,-871.55789,-0.18407,-0.10896
15765,15926,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cncc3,HEJKJSBVPVVSTG-UHFFFAOYSA-N,-2.923,231.65571,-40.99658,430.16232,5.37424,-1021.8737,-0.17213,-0.10861,-1021.91554,-0.18061,-0.11794,1504.291181225,-967.53685,-0.22324,-0.14292
15766,15927,Nc1ccc(N)c(c12)c(N)c3c(n2)cncc3,HELSRZCYWACNCW-UHFFFAOYSA-N,-3.385,382.41982,-45.9381,653.30153,7.2055,-3687.92682,-0.26073,-0.20387,-3687.97323,-0.26079,-0.1868,5281.098259445,-868.37675,-0.21591,-0.13462
15767,15928,c1cc(N)c(N)c(c12)cc3c(n2)cncc3,HEOJWRAOJWOQCF-UHFFFAOYSA-N,-2.654,228.77308,-47.80382,426.32945,5.34279,-1021.87057,-0.17047,-0.10306,-1021.92074,-0.18011,-0.11412,1525.533728017,-871.56464,-0.1775,-0.10782
15768,15929,c1cccc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,HFAUEWBCZCZKHT-UHFFFAOYSA-N,-3.086,313.49276,-31.39436,541.46807,6.2877,-2441.13857,-0.25966,-0.1778,-2441.16724,-0.24759,-0.16597,3063.671704489,-847.4673,-0.14257,-0.07433
15769,15930,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,HFCUOPSXIXQQCC-UHFFFAOYSA-N,-2.918,296.06781,-55.09608,528.37958,6.18029,-1324.47155,-0.24345,-0.17192,-1324.52082,-0.24496,-0.16638,2189.888378115,-868.4006,-0.21861,-0.13752
15770,15931,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,HFEOWGTYUJLZMG-UHFFFAOYSA-N,-0.776,313.91937,-65.73343,560.26275,6.44195,-1512.83596,-0.2341,-0.16582,-1512.89565,-0.24251,-0.16815,2708.87536219,-681.53597,-0.16465,-0.1021
15771,15932,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,HFUHZNPSLBAHGL-UHFFFAOYSA-N,-3.17,312.17233,-63.2585,543.84149,6.30718,-1512.83956,-0.23206,-0.17067,-1512.89835,-0.24452,-0.16838,2766.904574545,-646.07629,-0.19975,-0.11885
15772,15933,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,HGFDJOXTJMEATL-UHFFFAOYSA-N,-1.073,226.64977,-36.624,422.58971,5.3121,-946.71525,-0.173,-0.11392,-946.75179,-0.18094,-0.12208,1373.80415702,-1136.09199,-0.23031,-0.15511
15773,15934,c1c(O)cc(O)c(c12)c(O)c3c(n2)cncc3O,HGYJXSFTODCSLC-UHFFFAOYSA-N,-2.988,228.21277,-13.67328,422.94742,5.31503,-1066.65697,-0.22518,-0.14315,-1066.66573,-0.22258,-0.14118,1384.568672236,-792.14192,-0.16265,-0.09286
15774,15935,c1c(F)c(F)c(F)c(c12)cc3c(n2)cnc(F)c3,HHDWVNMFSBYVTD-UHFFFAOYSA-N,-4.089,293.24368,-53.2357,518.83077,6.10193,-1324.46412,-0.23519,-0.16815,-1324.5128,-0.2422,-0.16476,2235.685503486,-681.53152,-0.16466,-0.10444
15775,15936,c1ccc(F)c(c12)c(F)c3c(n2)cncc3F,HHLNQLJHSILLFX-UHFFFAOYSA-N,-3.634,243.06534,-12.2531,445.44954,5.4997,-1264.97198,-0.23006,-0.1526,-1264.97981,-0.22358,-0.14567,1654.604502422,-2441.18519,-0.26461,-0.18089
15776,15937,c1c(O)cc(O)c(c12)c(O)c3c(n2)cnc(c3)O,HIIICZBFHFBGFR-UHFFFAOYSA-N,-2.97,211.43048,-29.31749,402.18213,5.14462,-721.23185,-0.1931,-0.11824,-721.25902,-0.20044,-0.12704,975.797452729,-871.5683,-0.1792,-0.10708
15777,15938,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)nc(c3)N,HJJXCAZIHZZSFJ-UHFFFAOYSA-N,-3.942,415.82857,-43.9877,686.13855,7.47498,-4311.32017,-0.28315,-0.21783,-4311.36502,-0.27063,-0.19852,6443.366598887,-792.14136,-0.15351,-0.09732
15778,15939,c1c(F)ccc(c12)cc3c(n2)c(F)nc(F)c3,HLOQDOJHTMDULQ-UHFFFAOYSA-N,-3.921,237.37334,-31.22989,436.42099,5.42561,-792.13735,-0.15508,-0.09503,-792.1669,-0.16596,-0.10726,1246.217336643,-902.75495,-0.13754,-0.09155
15779,15940,c1c(N)ccc(c12)cc3c(n2)cnc(c3)N,HMBGGSPVRXILLR-UHFFFAOYSA-N,-2.164,208.9632,-32.39249,395.38613,5.08884,-721.22168,-0.19348,-0.11463,-721.2534,-0.20082,-0.1233,997.065713371,-796.40587,-0.18817,-0.1129
15780,15941,c1cccc(c12)cc3c(n2)cncc3O,HMLVJPXSQZMEND-UHFFFAOYSA-N,-3.16,237.79188,-24.90406,435.99726,5.42213,-1194.31031,-0.22599,-0.14604,-1194.33158,-0.22687,-0.14901,1422.925837169,-1512.87064,-0.24639,-0.17914
15781,15942,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,HMRYMBLOFWWREJ-UHFFFAOYSA-N,-2.994,216.49666,-35.65503,408.97795,5.20039,-796.38995,-0.19081,-0.10806,-796.42678,-0.20178,-0.11841,1104.408848481,-3687.96452,-0.28075,-0.21533
15782,15943,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cncc3,HNHJYOXYUNXRLR-UHFFFAOYSA-N,-3.665,314.15481,-62.84049,571.36448,6.53306,-1512.82772,-0.23519,-0.16359,-1512.88541,-0.23955,-0.16579,2745.171673072,-759.31841,-0.21926,-0.13633
15783,15944,c1ccc(N)c(c12)cc3c(n2)cnc(c3)N,HOKMWPIDZMXMCJ-UHFFFAOYSA-N,-2.699,345.73221,-33.0546,603.26602,6.79487,-3064.54659,-0.27132,-0.19861,-3064.57642,-0.25994,-0.18291,4070.43426693,-967.54656,-0.21979,-0.14334
15784,15945,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,HPNZREXFVHEQPX-UHFFFAOYSA-N,-1.037,227.22752,-45.51873,426.81115,5.34674,-946.71101,-0.17589,-0.104,-946.75752,-0.18692,-0.11719,1357.611210179,-796.40334,-0.18454,-0.10986
15785,15946,c1cc(O)cc(c12)c(O)c3c(n2)cnc(O)c3O,HQEOFOIBCTVFRP-UHFFFAOYSA-N,-2.953,274.77517,-43.93331,496.48926,5.91857,-1136.07011,-0.22806,-0.15302,-1136.10951,-0.23159,-0.15627,1798.212005041,-3064.59438,-0.28024,-0.1982
15786,15947,c1cc(N)c(N)c(c12)cc3c(n2)c(N)ncc3N,HQSBASKKPFSSDH-UHFFFAOYSA-N,-3.687,230.10868,-14.13395,428.07986,5.35715,-1066.66891,-0.22225,-0.14731,-1066.67894,-0.21871,-0.14432,1373.215794739,-721.24751,-0.19259,-0.11083
15787,15948,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)nc(N)c3N,HRATXXYOABXBNC-UHFFFAOYSA-N,-3.964,216.66643,-37.89466,409.76734,5.20687,-796.381,-0.18209,-0.11116,-796.42054,-0.19443,-0.12224,1108.534245096,-871.5703,-0.17692,-0.10709
15788,15949,c1c(O)c(O)cc(c12)cc3c(n2)cnc(c3)O,HRGVMDUSSKIJFK-UHFFFAOYSA-N,-3.123,227.38994,-45.28559,426.77632,5.34645,-946.70787,-0.16968,-0.1041,-946.75547,-0.18252,-0.11694,1355.378110895,-3064.55259,-0.25631,-0.19536
15789,15950,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,HSUTWFMSESBJPO-UHFFFAOYSA-N,-2.955,272.73282,-45.05771,491.95122,5.88133,-1136.0892,-0.23643,-0.16782,-1136.12855,-0.24116,-0.16124,1771.309740351,-847.45079,-0.15357,-0.08097
15790,15951,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,HTLRQUYBBRMBFA-UHFFFAOYSA-N,-0.81,332.49574,-45.46003,576.95304,6.57892,-2441.13214,-0.25831,-0.17784,-2441.17714,-0.24752,-0.16682,2927.536604262,-1701.25222,-0.23935,-0.18093
15791,15952,c1cc(C(=O)O)cc(c12)cc3c(n2)cncc3,HUCOQWHOOJQADV-UHFFFAOYSA-N,-3.302,228.39997,-14.34236,422.85574,5.31428,-1066.65727,-0.22252,-0.14444,-1066.6673,-0.22015,-0.1427,1390.112843794,-769.23306,-0.21702,-0.1309
15792,15953,c1ccc(F)c(c12)cc3c(n2)c(F)nc(F)c3F,HUMRZFJEYANMFQ-UHFFFAOYSA-N,-4.029,226.99776,-40.26951,424.12445,5.32469,-946.71542,-0.17039,-0.11366,-946.75599,-0.17917,-0.1218,1369.135037485,-4311.36381,-0.28952,-0.22621
15793,15954,c1cc(O)c(O)c(c12)cc3c(n2)c(O)ncc3,HWLUBVQNSFVVTE-UHFFFAOYSA-N,-3.02,306.70518,-63.56601,533.31118,6.22076,-1512.82701,-0.23029,-0.15844,-1512.88361,-0.23901,-0.16357,2779.181854873,-1701.24392,-0.24126,-0.17805
15794,15955,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,HWNHTUHGHPMMPN-UHFFFAOYSA-N,-0.841,213.5013,-32.4111,399.98937,5.12662,-796.38728,-0.18816,-0.11721,-796.41948,-0.19405,-0.12271,1123.949555976,-1889.6359,-0.24619,-0.18348
15795,15956,c1cccc(c12)c(O)c3c(n2)c(O)ncc3,HWNJAGYKBYBXLZ-UHFFFAOYSA-N,-3.111,251.98031,-45.77838,459.30446,5.61341,-902.73989,-0.14174,-0.07491,-902.78725,-0.15614,-0.09115,1506.411608945,-3687.97815,-0.27625,-0.20885
15796,15957,c1c(O)ccc(c12)c(O)c3c(n2)c(O)nc(c3)O,HWZNPHOFNMOHEU-UHFFFAOYSA-N,-2.972,311.72341,-63.12959,568.51814,6.5097,-1512.83307,-0.23648,-0.16276,-1512.89072,-0.24302,-0.16681,2734.316797943,-902.76183,-0.14653,-0.08686
15797,15958,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,HXIVNIIHTOEJLG-UHFFFAOYSA-N,-1.039,230.42331,-12.92625,428.70856,5.36231,-1066.67988,-0.22328,-0.14523,-1066.68864,-0.2211,-0.14181,1374.82816074,-871.56228,-0.17325,-0.11653
15798,15959,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3,HXUWTQZKEKDMGC-UHFFFAOYSA-N,-4.072,226.5494,-39.88908,421.39435,5.30229,-946.71068,-0.17017,-0.1134,-946.75124,-0.17981,-0.12345,1381.734620796,-1194.33787,-0.22859,-0.1422
15799,15960,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,HYBIWNJWJHYJIV-UHFFFAOYSA-N,-2.172,230.20779,-49.38761,429.6887,5.37036,-1021.87153,-0.16979,-0.0964,-1021.92288,-0.18279,-0.11048,1512.548349182,-967.53774,-0.21942,-0.14449
15800,15961,c1c(F)ccc(c12)c(F)c3c(n2)cncc3,HYHQPCARWIAVLD-UHFFFAOYSA-N,-3.695,228.56827,-14.23934,423.81473,5.32215,-1066.66787,-0.2232,-0.1431,-1066.67788,-0.22077,-0.14106,1390.101192049,-1817.75256,-0.2385,-0.15769
15801,15962,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,HYMGXUVXJAMHLZ-UHFFFAOYSA-N,-0.794,219.31075,-14.97547,413.54845,5.2379,-868.37311,-0.21935,-0.13986,-868.38386,-0.21749,-0.13952,1098.264650856,-792.14885,-0.15299,-0.08393
15802,15963,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,IAFJRXBEZVWNSG-UHFFFAOYSA-N,-2.144,360.52477,-42.63909,622.40105,6.9519,-3064.54127,-0.27575,-0.19589,-3064.58516,-0.25528,-0.17845,4050.106981549,-847.44494,-0.14894,-0.08999
15803,15964,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,IAGWZUCXWABPSR-UHFFFAOYSA-N,-2.295,215.19968,-24.23697,405.86525,5.17484,-796.39604,-0.18607,-0.12186,-796.41858,-0.19168,-0.12785,1118.126757405,-792.14066,-0.14553,-0.09844
15804,15965,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,IAYVPFMXUPEUEE-UHFFFAOYSA-N,-0.685,228.57888,-37.52951,421.20467,5.30073,-1021.872,-0.17401,-0.10136,-1021.91092,-0.18019,-0.11169,1537.448398994,-759.31551,-0.21791,-0.13545
15805,15966,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)nc(N)c3N,ICIZGXDHGNAOAR-UHFFFAOYSA-N,-4.013,434.84011,-42.77797,716.12579,7.72108,-4934.68534,-0.28255,-0.22883,-4934.72709,-0.26782,-0.21157,8031.715297084,-3687.99721,-0.28402,-0.21258
15806,15967,Oc1ccc(O)c(c12)c(O)c3c(n2)cncc3O,IDNVHNQWTIIKES-UHFFFAOYSA-N,-2.927,236.24555,-35.04579,433.59338,5.4024,-792.13721,-0.16217,-0.09285,-792.17186,-0.1725,-0.10464,1240.58553152,-1021.89411,-0.17145,-0.10799
15807,15968,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)cncc3,IDPMFQHEYWUBEB-UHFFFAOYSA-N,-3.324,320.60684,-40.41223,548.22539,6.34316,-2441.14133,-0.26767,-0.18439,-2441.18089,-0.25468,-0.1689,3025.347500478,-3687.96882,-0.26076,-0.20226
15808,15969,Fc1c(F)cc(F)c(c12)cc3c(n2)cnc(F)c3,IDYYOMNFHVGEIL-UHFFFAOYSA-N,-4.151,297.37704,-55.11651,529.32764,6.18807,-1324.46881,-0.23127,-0.15763,-1324.51737,-0.24171,-0.16068,2191.43866498,-1021.89101,-0.1699,-0.10241
15809,15970,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,IEBOFJZHRZJLAP-UHFFFAOYSA-N,-1.27,249.96777,-39.18323,453.7136,5.56752,-902.72273,-0.13768,-0.08198,-902.7632,-0.14839,-0.09709,1522.237888982,-2441.16901,-0.25857,-0.17665
15810,15971,c1cc(N)cc(c12)c(N)c3c(n2)c(N)ncc3N,IEJXLRKOSDDMAG-UHFFFAOYSA-N,-3.69,228.27225,-43.55998,423.93503,5.32314,-1021.87301,-0.16961,-0.10322,-1021.91757,-0.1782,-0.11427,1531.868867198,-1324.49553,-0.24393,-0.17113
15811,15972,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ncc3N,IEKCSSHWJJBYLG-UHFFFAOYSA-N,-3.993,218.65507,-14.15249,411.4346,5.22055,-868.38054,-0.21947,-0.13843,-868.39051,-0.21935,-0.13876,1102.970685237,-1512.86388,-0.23432,-0.16507
15812,15973,Nc1c(N)cc(N)c(c12)cc3c(n2)cnc(c3)N,IEPXDPVUCLIRCO-UHFFFAOYSA-N,-3.65,230.22876,-43.69864,426.44603,5.34374,-1021.8778,-0.17724,-0.1048,-1021.92248,-0.18497,-0.11304,1512.607898296,-1512.86609,-0.23309,-0.16978
15813,15974,c1ccc(C(=O)O)c(c12)cc3c(n2)cncc3,IFHUIDCVYCKWDS-UHFFFAOYSA-N,-3.094,217.93146,-32.02108,406.28255,5.17827,-871.54994,-0.18324,-0.11103,-871.58261,-0.1913,-0.11829,1258.762571354,-946.73459,-0.1724,-0.11331
15814,15975,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,IFOGGWSIZOOMNV-UHFFFAOYSA-N,-0.827,215.67219,-28.73734,404.36394,5.16252,-796.3922,-0.18726,-0.1173,-796.42036,-0.19438,-0.12486,1126.852147275,-1066.67418,-0.22441,-0.14242
15815,15976,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)nc(O)c3O,IGGDTBQZMLMWMH-UHFFFAOYSA-N,-3.069,268.24023,-42.16163,476.69076,5.75609,-1136.08777,-0.23372,-0.16574,-1136.12417,-0.24156,-0.16232,1812.397666888,-1324.48789,-0.23559,-0.16727
15816,15977,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,IGSRLGQTPANBDI-UHFFFAOYSA-N,-0.751,294.48808,-32.38801,519.18543,6.10484,-1817.73646,-0.25352,-0.1713,-1817.76873,-0.23491,-0.15538,2123.928794617,-1264.99114,-0.22921,-0.15172
15817,15978,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,IHHOXULMIRKIAR-UHFFFAOYSA-N,-3.023,368.72157,-46.06663,624.26602,6.96721,-3064.5619,-0.27888,-0.19526,-3064.60871,-0.25768,-0.17164,3935.495476328,-721.24653,-0.19269,-0.11788
15818,15979,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,IHVBWYINFHMALR-UHFFFAOYSA-N,-1.075,231.47062,-13.54875,430.29545,5.37534,-1066.6678,-0.22382,-0.14966,-1066.67697,-0.21917,-0.14582,1362.120026647,-4311.36867,-0.28293,-0.21598
15819,15980,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,IHVZSWBOCPPHDU-UHFFFAOYSA-N,-3.043,302.16807,-56.01873,543.01857,6.30043,-1324.45977,-0.23125,-0.15423,-1324.51056,-0.23583,-0.15596,2187.948093722,-792.1557,-0.15485,-0.09481
15820,15981,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,IIELJHYTGBWVQR-UHFFFAOYSA-N,-2.945,218.53713,-26.19296,409.91505,5.20808,-681.51888,-0.15027,-0.107,-681.54258,-0.16165,-0.11652,999.958309339,-721.23498,-0.19311,-0.11429
15821,15982,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,IIEOPQORTJBRAK-UHFFFAOYSA-N,-2.865,312.22743,-63.90711,546.20136,6.32655,-1512.83755,-0.2363,-0.16899,-1512.89522,-0.24419,-0.16795,2687.902332034,-1194.32771,-0.22548,-0.14557
15822,15983,Oc1c(O)ccc(c12)cc3c(n2)c(O)nc(O)c3O,IJCAZXMHAIYSFA-UHFFFAOYSA-N,-2.875,224.60673,-32.52225,413.74388,5.2395,-736.83994,-0.16024,-0.08616,-736.87032,-0.1698,-0.09693,1134.534110675,-796.40577,-0.19043,-0.10767
15823,15984,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cncc3F,IJZDCAKQBLCHBE-UHFFFAOYSA-N,-4.399,228.42104,-32.24699,422.66088,5.31268,-736.83723,-0.16292,-0.09364,-736.86801,-0.17238,-0.10614,1114.336300961,-1512.85601,-0.23472,-0.16297
15824,15985,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,IKQYOURFNFBQIZ-UHFFFAOYSA-N,-3.141,237.48177,-12.52358,439.81317,5.45345,-1165.80864,-0.2278,-0.15308,-1165.81653,-0.22199,-0.1473,1498.837267014,-3064.58175,-0.27117,-0.19722
15825,15986,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3F,IKSNOEXTZOJSGA-UHFFFAOYSA-N,-4.666,210.8924,-27.94925,400.89612,5.13406,-721.23146,-0.1898,-0.11834,-721.25746,-0.19711,-0.12845,987.993000837,-946.73048,-0.17545,-0.10353
15826,15987,c1cc(O)cc(c12)cc3c(n2)cnc(c3)O,ILFFDZFTIWJCCD-UHFFFAOYSA-N,-2.829,213.83575,-14.20074,405.42419,5.17122,-769.23095,-0.21552,-0.13316,-769.24231,-0.2162,-0.1352,990.409797692,-1136.09155,-0.22783,-0.15242
15827,15988,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,IMVWWKLWYLYYEK-UHFFFAOYSA-N,-0.728,339.93554,-32.24263,585.17075,6.64636,-3064.5501,-0.27066,-0.20303,-3064.58041,-0.25887,-0.18481,4182.619379851,-1066.68842,-0.22143,-0.14639
15828,15989,Nc1cccc(c12)cc3c(n2)c(N)nc(N)c3N,INDYYEHHTOUWCE-UHFFFAOYSA-N,-3.648,208.45972,-24.76135,394.7239,5.08341,-626.20781,-0.18224,-0.11473,-626.23127,-0.18914,-0.12339,881.524396374,-796.39921,-0.18157,-0.11063
15829,15990,c1cc(O)cc(c12)c(O)c3c(n2)cncc3,IOFMNYNQTBBHKH-UHFFFAOYSA-N,-3.228,244.30954,-37.71364,444.94811,5.49559,-847.43372,-0.16101,-0.09336,-847.4704,-0.17013,-0.10425,1377.491122088,-946.72607,-0.16917,-0.10373
15830,15991,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,IOOUTHMOIDAICY-UHFFFAOYSA-N,-2.36,226.09006,-42.12083,423.11031,5.31637,-946.6996,-0.17493,-0.10732,-946.74226,-0.18583,-0.1208,1361.538405618,-1136.1112,-0.2373,-0.16708
15831,15992,c1c(O)c(O)cc(c12)cc3c(n2)c(O)ncc3,IOQCVNLRKKTKAY-UHFFFAOYSA-N,-3.002,235.24917,-38.22283,432.35933,5.39227,-792.14644,-0.14487,-0.07682,-792.18255,-0.15786,-0.09205,1252.382612436,-2441.16073,-0.25732,-0.1768
15832,15993,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,IOTOWDUGUYGDDD-UHFFFAOYSA-N,-2.846,396.8026,-46.63559,669.22772,7.3362,-3687.94294,-0.27428,-0.20437,-3687.99135,-0.26218,-0.18046,5087.573825828,-1066.67517,-0.22174,-0.14362
15833,15994,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,IOXYVSDMLSMFMZ-UHFFFAOYSA-N,-0.987,232.87317,-14.05893,432.28903,5.3917,-1066.67851,-0.22314,-0.14828,-1066.68923,-0.21829,-0.1436,1361.183534314,-946.73509,-0.1699,-0.11297
15834,15995,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)nc(c3)O,IPHFORKYBCYGFT-UHFFFAOYSA-N,-2.891,319.72578,-65.35998,556.91333,6.41446,-1512.84672,-0.23844,-0.17449,-1512.90765,-0.24735,-0.17037,2688.749548112,-1512.85244,-0.23003,-0.15796
15835,15996,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,IPSWQBARFRZPGG-UHFFFAOYSA-N,-3.004,388.88695,-43.17087,668.40737,7.32947,-3687.95972,-0.28234,-0.20569,-3688.00322,-0.26614,-0.18534,5196.97780914,-796.40239,-0.1877,-0.11658
15836,15997,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cnc(F)c3,IPWMPOUAIXROPB-UHFFFAOYSA-N,-4.447,209.66838,-23.82731,395.61439,5.09072,-721.22806,-0.19383,-0.12253,-721.25042,-0.19978,-0.12839,1001.101315451,-902.76029,-0.1415,-0.0748
15837,15998,c1c(O)ccc(c12)cc3c(n2)c(O)ncc3O,IQBDSZIOMHPMLZ-UHFFFAOYSA-N,-3.263,227.3821,-40.39361,422.24502,5.30927,-1021.86833,-0.17472,-0.10665,-1021.90939,-0.18263,-0.11589,1523.349821827,-1512.85917,-0.23574,-0.16207
15838,15999,c1c(O)c(O)cc(c12)cc3c(n2)c(O)nc(O)c3O,IQMGMTALFGGGQG-UHFFFAOYSA-N,-3.008,226.51006,-47.16653,423.55422,5.32001,-946.69699,-0.1758,-0.10269,-946.74649,-0.18875,-0.11736,1368.873130831,-1066.69896,-0.22251,-0.1444
15839,16000,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,IQNLNHXWJYEOHU-UHFFFAOYSA-N,-2.95,225.89493,-14.10053,422.9904,5.31538,-967.52194,-0.22366,-0.14316,-967.53179,-0.22108,-0.14025,1215.857487083,-946.72998,-0.16971,-0.11283
15840,16001,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,IQRULJBGVWRAFQ-UHFFFAOYSA-N,-0.938,212.77207,-15.07007,402.01854,5.14327,-769.21838,-0.21765,-0.13362,-769.22945,-0.21966,-0.13556,982.613830537,-1021.89294,-0.16921,-0.09588
15841,16002,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cncc3F,IQSGDSPACAPLDF-UHFFFAOYSA-N,-4.328,214.31686,-26.72489,401.9677,5.14286,-681.51345,-0.18044,-0.10281,-681.54119,-0.18897,-0.11164,1010.410369585,-1066.68572,-0.22252,-0.14248
15842,16003,Oc1c(O)cc(O)c(c12)cc3c(n2)c(O)nc(c3)O,IRAIYMPTLSTRHX-UHFFFAOYSA-N,-2.956,228.60639,-32.27924,424.78681,5.33013,-736.8175,-0.13776,-0.09955,-736.8468,-0.14886,-0.1151,1108.036865612,-868.38817,-0.21878,-0.13935
15843,16004,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,IRDKQBDBDQLQAV-UHFFFAOYSA-N,-2.915,244.24158,-43.62158,446.95161,5.51203,-847.44825,-0.13986,-0.07617,-847.49139,-0.15418,-0.09174,1375.317467653,-3064.57701,-0.27463,-0.19435
15844,16005,Oc1cc(O)cc(c12)c(O)c3c(n2)cncc3,ISJFHXUXMSODTL-UHFFFAOYSA-N,-3.176,282.88276,-32.82413,500.23778,5.94934,-1817.72144,-0.2492,-0.17336,-1817.75314,-0.2376,-0.16327,2168.864890557,-796.41261,-0.18558,-0.12139
15845,16006,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,ISKQWIAYCMJVOQ-UHFFFAOYSA-N,-4.013,245.81181,-37.78339,451.06588,5.54579,-847.42523,-0.15444,-0.09371,-847.4623,-0.16497,-0.10901,1359.905438722,-1021.89207,-0.17334,-0.1008
15846,16007,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,ISNHAUPLKQVISD-UHFFFAOYSA-N,-2.959,213.63261,-35.76176,402.00909,5.1432,-796.38175,-0.18978,-0.10817,-796.41868,-0.20006,-0.11867,1122.565863761,-4934.73727,-0.28174,-0.22704
15847,16008,c1c(F)ccc(c12)c(F)c3c(n2)c(F)nc(F)c3F,ISXKTZYRJMEBFG-UHFFFAOYSA-N,-4.397,424.47708,-46.02185,757.04781,8.05692,-4311.34125,-0.28289,-0.2159,-4311.38799,-0.2695,-0.19223,6326.15648453,-792.15462,-0.16201,-0.09275
15848,16009,Oc1ccc(O)c(c12)cc3c(n2)c(O)nc(O)c3O,ISXOZCAYXQHQGQ-UHFFFAOYSA-N,-2.818,221.94544,-35.43049,415.97043,5.25777,-871.56558,-0.18424,-0.11425,-871.60082,-0.19133,-0.12137,1232.815603419,-2441.1704,-0.26659,-0.18318
15849,16010,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,ITFHMTWJTPJICQ-UHFFFAOYSA-N,-3.065,232.06378,-13.09164,430.7802,5.37931,-1066.68891,-0.22606,-0.14483,-1066.69813,-0.22129,-0.14189,1367.580818968,-1324.49276,-0.23153,-0.157
15850,16011,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3F,ITWQIZBMRQKVEZ-UHFFFAOYSA-N,-4.319,221.29889,-37.77734,416.81665,5.26472,-871.54681,-0.1818,-0.11093,-871.58434,-0.19008,-0.12246,1224.783661377,-902.74249,-0.13757,-0.08192
15851,16012,c1cc(F)c(F)c(c12)cc3c(n2)cnc(F)c3,ITXONBOYUIHEIG-UHFFFAOYSA-N,-3.722,223.88009,-37.25593,414.9914,5.24974,-946.71372,-0.17859,-0.10501,-946.75222,-0.18755,-0.11427,1394.889489206,-1021.89218,-0.16909,-0.10284
15852,16013,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,IUHMZGAGYUNMDR-UHFFFAOYSA-N,-1.091,211.38716,-13.90971,398.69116,5.11597,-769.22592,-0.21628,-0.12963,-769.23641,-0.21894,-0.13385,1006.887147269,-868.39571,-0.21889,-0.13781
15853,16014,Oc1cccc(c12)cc3c(n2)cnc(O)c3O,IUXPCNBJEQFMNU-UHFFFAOYSA-N,-3.019,299.70408,-51.94813,531.66008,6.20721,-1324.46773,-0.23216,-0.15662,-1324.5136,-0.23989,-0.16068,2193.106407262,-1021.89931,-0.17652,-0.10407
15854,16015,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3,IUZRMWONGOVJJH-UHFFFAOYSA-N,-3.036,228.6115,-37.17447,423.99705,5.32365,-1021.87016,-0.17195,-0.10816,-1021.90794,-0.1774,-0.11749,1521.733659261,-871.56577,-0.18285,-0.11056
15855,16016,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,IVZTVYGHNMORFC-UHFFFAOYSA-N,-0.77,248.85864,-34.27646,459.20133,5.61256,-947.69661,-0.22567,-0.14603,-947.72469,-0.23013,-0.15033,1403.451743184,-796.40992,-0.18675,-0.11676
15856,16017,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)ncc3,IWMHYIIOMTUJHV-UHFFFAOYSA-N,-3.672,211.73225,-13.71589,400.69969,5.13245,-769.22682,-0.21515,-0.13335,-769.23646,-0.21701,-0.13668,995.955836597,-1136.10857,-0.23478,-0.16501
15857,16018,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,IXKKYJJVRHSZQB-UHFFFAOYSA-N,-1.148,206.68222,-15.44271,392.85348,5.06806,-670.07091,-0.21335,-0.1268,-670.08369,-0.21668,-0.13162,883.154992077,-1817.7593,-0.25273,-0.17036
15858,16019,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,IXWNCLBWCWPNFD-UHFFFAOYSA-N,-3.036,218.32136,-13.54963,410.74643,5.2149,-868.3717,-0.21776,-0.14071,-868.38076,-0.21726,-0.14106,1112.250349824,-3064.59688,-0.27752,-0.19374
15859,16020,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cnc(N)c3N,IYCIZYFFZKLZGO-UHFFFAOYSA-N,-4.073,330.20377,-72.59827,624.27473,6.96728,-1701.20438,-0.23626,-0.16519,-1701.27131,-0.24363,-0.1697,3312.055889176,-1066.68639,-0.22299,-0.14895
15860,16021,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,IYNGFUINLMXCLD-UHFFFAOYSA-N,-2.982,272.66796,-45.9636,489.40655,5.86045,-1136.08302,-0.22702,-0.16385,-1136.12597,-0.23784,-0.15815,1802.647443952,-1324.48538,-0.23121,-0.1535
15861,16022,c1c(F)ccc(c12)c(F)c3c(n2)cnc(F)c3,IZDKMVQBNULAMT-UHFFFAOYSA-N,-3.863,302.13513,-55.19793,542.14152,6.29323,-1324.45893,-0.23176,-0.15505,-1324.50923,-0.23575,-0.15706,2189.653240164,-681.53399,-0.15011,-0.10678
15862,16023,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)nc(c3)O,IZVNGGSIAFNHOR-UHFFFAOYSA-N,-3.066,235.79818,-40.67284,432.03089,5.38958,-792.11702,-0.1385,-0.09429,-792.15492,-0.14932,-0.10769,1249.413001222,-1512.86498,-0.23629,-0.16807
15863,16024,Oc1c(O)ccc(c12)c(O)c3c(n2)cncc3O,JAJHSMOZVIEMMO-UHFFFAOYSA-N,-3.069,270.72445,-45.88423,487.89033,5.848,-1136.08046,-0.23133,-0.16245,-1136.1225,-0.23812,-0.15581,1806.622106159,-736.85418,-0.16031,-0.0863
15864,16025,Oc1cccc(c12)cc3c(n2)c(O)ncc3O,JAZICVBLPZRIGG-UHFFFAOYSA-N,-3.37,231.7661,-14.13819,428.49084,5.36053,-1066.66064,-0.22596,-0.14505,-1066.67117,-0.22165,-0.14146,1374.88923492,-736.85175,-0.16299,-0.09362
15865,16026,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,JBCHGBJNJSMGEY-UHFFFAOYSA-N,-3.01,211.47178,-29.24733,401.83236,5.14174,-721.23154,-0.18982,-0.11922,-721.25956,-0.19846,-0.1272,975.827766569,-1165.82787,-0.22696,-0.15228
15866,16027,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,JBKPDYPQZFUBIF-UHFFFAOYSA-N,-1.259,241.16468,-33.11019,440.8518,5.46197,-947.67721,-0.22247,-0.14611,-947.7055,-0.22697,-0.15174,1481.023877223,-721.24609,-0.18944,-0.11796
15867,16028,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,JBQOZMAOBJSKIL-UHFFFAOYSA-N,-0.736,377.97626,-52.57286,643.93227,7.12861,-3064.53625,-0.27558,-0.19914,-3064.5901,-0.25677,-0.17936,3889.730510643,-769.24446,-0.2151,-0.13271
15868,16029,Fc1cc(F)c(F)c(c12)cc3c(n2)cnc(F)c3F,JBVFWABRWBYHRX-UHFFFAOYSA-N,-4.424,211.20087,-14.82122,397.25212,5.10416,-769.21593,-0.21488,-0.13101,-769.22725,-0.21713,-0.13545,1005.427610829,-3064.5843,-0.27032,-0.2016
15869,16030,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,JBZIDKYDSYQFDL-UHFFFAOYSA-N,-3.001,411.95304,-43.81863,697.06867,7.56469,-4311.33258,-0.27723,-0.21993,-4311.37681,-0.26843,-0.19957,6517.090743905,-626.2205,-0.18184,-0.11449
15870,16031,c1cccc(c12)cc3c(n2)c(N)ncc3N,JCOQUEVGXOHUEX-UHFFFAOYSA-N,-2.495,227.4058,-28.42,421.13691,5.30017,-736.81649,-0.16556,-0.10439,-736.84316,-0.17057,-0.11589,1116.371488673,-847.45238,-0.16059,-0.09292
15871,16032,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,JCZLNSWKXFZUQN-UHFFFAOYSA-N,-2.913,238.43108,-12.6922,440.03143,5.45524,-1165.82586,-0.22672,-0.15286,-1165.8343,-0.22039,-0.14693,1502.890999159,-946.71957,-0.1743,-0.10683
15872,16033,Nc1cccc(c12)c(N)c3c(n2)c(N)ncc3,JDAWJFQJTMYVRP-UHFFFAOYSA-N,-3.225,231.23731,-13.55011,430.65735,5.37831,-1066.67188,-0.22648,-0.14572,-1066.68119,-0.22225,-0.14264,1362.299025613,-792.16316,-0.14491,-0.07698
15873,16034,Nc1cc(N)cc(c12)cc3c(n2)c(N)ncc3,JEDDEAUOUINWMM-UHFFFAOYSA-N,-3.375,224.58498,-14.37392,417.00095,5.26623,-967.52135,-0.22229,-0.13914,-967.53242,-0.22084,-0.13845,1249.947556404,-3687.98487,-0.27397,-0.20264
15874,16035,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cnc(F)c3F,JEFYIKFABPHBEB-UHFFFAOYSA-N,-4.819,230.18805,-13.54557,427.15023,5.34952,-1066.67265,-0.22401,-0.14612,-1066.68189,-0.22044,-0.14331,1372.724836216,-1066.69823,-0.22235,-0.14736
15875,16036,c1ccc(O)c(c12)cc3c(n2)cnc(c3)O,JFCWJSDRWBVLHM-UHFFFAOYSA-N,-3.112,285.45843,-54.04412,535.66012,6.24004,-1324.43956,-0.23005,-0.15381,-1324.48891,-0.23701,-0.15965,2325.814757401,-1512.8737,-0.23892,-0.17362
15876,16037,c1cccc(c12)cc3c(n2)c(F)nc(F)c3,JFDJEEBPELMLBG-UHFFFAOYSA-N,-3.718,226.78171,-40.13853,422.73388,5.31328,-946.71516,-0.17062,-0.11261,-946.75584,-0.17952,-0.12156,1369.042977863,-3688.00277,-0.2817,-0.20385
15877,16038,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,JFMFXVQBKHCRQX-UHFFFAOYSA-N,-0.91,294.69086,-52.49596,542.0652,6.29261,-1324.45325,-0.23055,-0.16012,-1324.50049,-0.23671,-0.16227,2249.867670798,-721.2427,-0.19345,-0.122
15878,16039,c1cccc(c12)cc3c(n2)cncc3N,JFSXPLPESYJCNO-UHFFFAOYSA-N,-3.045,215.75315,-27.22912,404.60431,5.16449,-796.39881,-0.1864,-0.11763,-796.42431,-0.19294,-0.12336,1121.889044268,-1021.88723,-0.17414,-0.10615
15879,16040,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ncc3,JGNNBUVVMXRYGY-UHFFFAOYSA-N,-4.118,216.56457,-37.50542,409.63331,5.20577,-796.38454,-0.18332,-0.11552,-796.42256,-0.19292,-0.12595,1097.842322855,-946.71627,-0.17522,-0.10222
15880,16041,c1c(O)c(O)c(O)c(c12)cc3c(n2)cnc(O)c3O,JGVVBWAQKNNMIG-UHFFFAOYSA-N,-2.902,354.65093,-39.71376,636.45978,7.06728,-3064.535,-0.26504,-0.19846,-3064.57469,-0.25476,-0.17811,4043.337060243,-967.53815,-0.22301,-0.14265
15881,16042,Nc1cccc(c12)c(N)c3c(n2)c(N)nc(c3)N,JHJLCVWQXKIGAK-UHFFFAOYSA-N,-3.696,235.23445,-12.99803,435.02942,5.41419,-1165.82281,-0.22474,-0.14867,-1165.8314,-0.22023,-0.1442,1523.865931403,-769.23121,-0.21718,-0.13311
15882,16043,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,JIGYBSAFXUDRLV-UHFFFAOYSA-N,-0.683,219.82521,-39.0473,413.04989,5.2338,-871.55878,-0.17611,-0.10295,-871.59904,-0.18826,-0.11538,1255.682656384,-681.52851,-0.18011,-0.10262
15883,16044,Fc1c(F)cc(F)c(c12)cc3c(n2)c(F)nc(F)c3,JJCHFEFZBKZENG-UHFFFAOYSA-N,-4.332,232.96956,-32.3322,426.3733,5.34315,-792.13679,-0.15398,-0.08223,-792.16805,-0.16547,-0.09487,1264.290084398,-736.83338,-0.13788,-0.09945
15884,16045,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,JJLZZPLPSWPLJT-UHFFFAOYSA-N,-2.974,334.65064,-72.35468,637.85066,7.0787,-1701.21051,-0.23814,-0.16635,-1701.27765,-0.24537,-0.17022,3248.473077854,-847.4654,-0.13989,-0.07625
15885,16046,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,JJPUVWQESYOIMJ-UHFFFAOYSA-N,-0.839,340.82711,-72.75944,585.86449,6.65206,-1701.23522,-0.24252,-0.17662,-1701.30228,-0.2507,-0.17481,3182.510497211,-1817.74504,-0.24872,-0.17242
15886,16047,Oc1cccc(c12)cc3c(n2)cncc3O,JJXSLHJRHZVJGY-UHFFFAOYSA-N,-3.192,354.37383,-44.38872,591.86493,6.7013,-3064.55617,-0.26967,-0.19113,-3064.601,-0.26039,-0.17598,4078.565637798,-847.44457,-0.154,-0.09345
15887,16048,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cnc(O)c3O,JKTGZZKVSYKAEM-UHFFFAOYSA-N,-3.015,227.78419,-34.69864,422.52306,5.31155,-736.81852,-0.1594,-0.09592,-736.85337,-0.1691,-0.10945,1109.13945747,-796.39827,-0.1894,-0.10767
15888,16049,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)ncc3O,JLDCPKYPDNCJIA-UHFFFAOYSA-N,-2.934,226.97213,-36.6808,420.091,5.29159,-1021.87242,-0.16715,-0.11469,-1021.90945,-0.17525,-0.11942,1532.916736607,-4311.39046,-0.28226,-0.21387
15889,16050,c1c(F)c(F)cc(c12)cc3c(n2)cnc(F)c3F,JLILHQIIVZNOCT-UHFFFAOYSA-N,-4.123,245.05975,-40.71545,447.01724,5.51257,-847.43125,-0.15092,-0.09189,-847.47428,-0.16671,-0.10492,1368.130464611,-871.58215,-0.18388,-0.11375
15890,16051,c1c(F)ccc(c12)cc3c(n2)cncc3F,JLJNRUREHIOBOV-UHFFFAOYSA-N,-3.682,224.71813,-31.62968,419.18758,5.28418,-736.82058,-0.16303,-0.09615,-736.85413,-0.17326,-0.10971,1121.379299234,-1066.70697,-0.22527,-0.14405
15891,16052,c1cccc(c12)c(N)c3c(n2)cncc3N,JLLYTWAPFYHXBR-UHFFFAOYSA-N,-2.902,228.3803,-14.5629,421.75492,5.30524,-1066.65722,-0.22202,-0.1442,-1066.66743,-0.21929,-0.14254,1391.566402673,-871.56297,-0.18133,-0.11056
15892,16053,Nc1ccc(N)c(c12)cc3c(n2)cnc(c3)N,JLUQJFIAFWICJX-UHFFFAOYSA-N,-3.388,396.13807,-48.6744,698.56972,7.577,-3687.9257,-0.2765,-0.20389,-3687.97499,-0.26171,-0.18545,5094.963270557,-946.73274,-0.17808,-0.1045
15893,16054,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)nc(c3)N,JMOYEJTZNADNHL-UHFFFAOYSA-N,-3.942,228.92734,-37.83584,429.22024,5.36651,-736.81989,-0.15703,-0.09756,-736.85801,-0.1696,-0.11466,1095.660729022,-769.2385,-0.21593,-0.12928
15894,16055,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,JOOKTGOKEGWGAY-UHFFFAOYSA-N,-1.126,224.18269,-38.54309,415.48487,5.25379,-946.71294,-0.18337,-0.10618,-946.75188,-0.19089,-0.11403,1386.794110701,-1324.49178,-0.23219,-0.15591
15895,16056,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cnc(c3)N,JPNRIRPEABSFMN-UHFFFAOYSA-N,-4.006,313.82075,-33.86668,539.05501,6.2679,-2441.1237,-0.24555,-0.17902,-2441.15501,-0.24438,-0.16873,3065.556720785,-1021.89024,-0.17125,-0.10747
15896,16057,c1c(O)ccc(c12)c(O)c3c(n2)cncc3O,JPWXPOXMZARLFC-UHFFFAOYSA-N,-3.392,276.79077,-42.62424,503.08156,5.97268,-1136.07781,-0.23014,-0.15149,-1136.11465,-0.23169,-0.15514,1768.220544532,-947.71263,-0.22635,-0.14565
15897,16058,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,JQADLYDDQMKOGV-UHFFFAOYSA-N,-0.715,210.17651,-31.15977,397.5162,5.10632,-721.21822,-0.1927,-0.11507,-721.24898,-0.20083,-0.1269,999.173818801,-769.23972,-0.21473,-0.13299
15898,16059,Oc1cc(O)cc(c12)cc3c(n2)c(O)nc(c3)O,JQXBLUSXXPOCSS-UHFFFAOYSA-N,-3.057,248.73659,-33.25479,455.27196,5.58031,-947.67616,-0.22016,-0.14261,-947.70598,-0.2241,-0.14774,1444.814573045,-670.08238,-0.21307,-0.12652
15899,16060,Fc1cc(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3,JRAUBCJJVDGVPW-UHFFFAOYSA-N,-4.271,335.12205,-73.44904,579.04121,6.59606,-1701.22054,-0.24045,-0.17457,-1701.28918,-0.24925,-0.17261,3234.229473747,-868.38732,-0.2172,-0.14015
15900,16061,c1c(O)c(O)c(O)c(c12)cc3c(n2)cnc(c3)O,JSRWVFFLLFLHQU-UHFFFAOYSA-N,-2.988,253.82833,-34.96518,468.01607,5.6849,-947.68669,-0.22332,-0.14199,-947.71815,-0.22554,-0.14486,1397.541882189,-1701.23545,-0.23558,-0.16438
15901,16062,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)ncc3O,JTPQWCTTXWXZTE-UHFFFAOYSA-N,-2.759,331.42521,-45.48494,578.14599,6.58871,-2441.14438,-0.26684,-0.18348,-2441.18911,-0.25255,-0.16653,2934.320221373,-1136.10499,-0.22779,-0.16304
15902,16063,c1cccc(c12)c(F)c3c(n2)c(F)ncc3,JUYOLNCXESMWFS-UHFFFAOYSA-N,-3.557,215.95548,-28.98614,407.14056,5.18531,-796.39757,-0.18913,-0.12151,-796.4252,-0.19403,-0.12675,1101.593792602,-1324.48524,-0.23168,-0.15433
15903,16064,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,JVPBIOLSTMYQQG-UHFFFAOYSA-N,-3.072,245.53025,-24.60121,448.85329,5.52764,-1194.3247,-0.23763,-0.15454,-1194.34874,-0.2272,-0.14653,1404.596303442,-792.13318,-0.13838,-0.09407
15904,16065,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cnc(c3)O,JVWZPZSRAKPASS-UHFFFAOYSA-N,-3.016,218.55053,-14.295,410.56551,5.21342,-868.36967,-0.22069,-0.13909,-868.37931,-0.22077,-0.13962,1105.400939336,-1136.10191,-0.23243,-0.16165
15905,16066,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cncc3,JVYSEWGVLRQUDQ-UHFFFAOYSA-N,-3.069,226.43018,-38.0009,417.72633,5.27218,-1021.86093,-0.17783,-0.10841,-1021.90025,-0.18131,-0.11521,1540.618945296,-1066.67832,-0.22524,-0.14436
15906,16067,c1cccc(c12)c(F)c3c(n2)cnc(F)c3,JWEXWJFVJDAGEI-UHFFFAOYSA-N,-3.727,224.30708,-42.05514,419.52574,5.28695,-946.70654,-0.1757,-0.10369,-946.74902,-0.18565,-0.11658,1374.139747951,-721.2458,-0.1895,-0.1188
15907,16068,c1cccc(c12)cc3c(n2)c(F)ncc3,JWHNVNFUGWGPNW-UHFFFAOYSA-N,-3.541,225.88768,-25.72938,423.69244,5.32115,-759.30372,-0.22038,-0.1363,-759.32527,-0.22274,-0.14094,1053.764058663,-947.69454,-0.22212,-0.14568
15908,16069,c1ccc(F)c(c12)cc3c(n2)cnc(F)c3F,JWJQWUIEDLJFFR-UHFFFAOYSA-N,-3.654,222.50367,-44.66371,420.37979,5.29396,-871.55111,-0.17663,-0.1086,-871.59785,-0.18852,-0.12066,1226.647234991,-3064.57116,-0.27437,-0.19761
15909,16070,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,JWRZXPSIQGCQQA-UHFFFAOYSA-N,-2.147,223.19972,-39.30201,416.01048,5.2581,-946.71485,-0.17378,-0.10558,-946.75491,-0.182,-0.11613,1401.832828115,-769.22849,-0.21443,-0.1306
15910,16071,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3,JXGGPWKDMSKNHY-UHFFFAOYSA-N,-2.943,250.52368,-33.56681,461.76481,5.6336,-947.68428,-0.2208,-0.14088,-947.7133,-0.22678,-0.14474,1417.617851655,-4311.37986,-0.27711,-0.21806
15911,16072,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,JYIBXFVEFUJUFH-UHFFFAOYSA-N,-3.102,223.51035,-14.3992,415.87187,5.25696,-967.51719,-0.22202,-0.14003,-967.52732,-0.22073,-0.13993,1246.759743328,-736.83175,-0.16517,-0.10405
15912,16073,Nc1ccc(N)c(c12)cc3c(n2)c(N)ncc3N,JYMICPIDGFRPEA-UHFFFAOYSA-N,-3.453,248.35077,-36.19139,457.45504,5.59823,-947.68467,-0.22468,-0.14579,-947.71601,-0.22789,-0.15059,1425.007663009,-1165.84514,-0.22588,-0.15205
15913,16074,O=C(O)c1cccc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,JYYDJBQXBKUITE-UHFFFAOYSA-N,-2.968,210.43009,-20.70511,398.50309,5.11442,-721.24108,-0.19238,-0.12569,-721.25915,-0.19721,-0.12966,991.417677188,-1066.68904,-0.22577,-0.14509
15914,16075,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ncc3,JZIJGTMUMBDLIF-UHFFFAOYSA-N,-4.367,237.3949,-40.39347,439.59529,5.45166,-792.12435,-0.13795,-0.08995,-792.16508,-0.15681,-0.1036,1226.76984456,-967.53917,-0.22156,-0.13835
15915,16076,c1c(O)ccc(c12)cc3c(n2)cnc(c3)O,JZRAGTXESAASPL-UHFFFAOYSA-N,-2.949,325.38779,-34.98613,566.04663,6.48942,-2441.13715,-0.25774,-0.17812,-2441.17155,-0.24466,-0.16115,2929.386094065,-1066.69054,-0.22319,-0.14544
15916,16077,c1cccc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,JZRSSHFSVUDZRT-UHFFFAOYSA-N,-2.93,319.72877,-32.94911,553.1642,6.38369,-2441.14225,-0.25957,-0.18697,-2441.17432,-0.24784,-0.16863,3001.727711725,-1324.46343,-0.22943,-0.1532
15917,16078,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,JZZREKOMHPIFNY-UHFFFAOYSA-N,-0.901,223.86842,-28.53542,414.54563,5.24608,-736.8332,-0.16504,-0.09003,-736.8617,-0.17597,-0.10009,1134.057907627,-946.73509,-0.17019,-0.11203
15918,16079,Fc1cccc(c12)c(F)c3c(n2)cncc3,KAFJVMIGBHMRKB-UHFFFAOYSA-N,-3.668,348.25068,-40.61723,582.20094,6.62199,-3064.52285,-0.26782,-0.19968,-3064.56083,-0.25937,-0.18805,4156.370153037,-1324.47693,-0.23065,-0.15949
15919,16080,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,KBDYHTKDJUVSNM-UHFFFAOYSA-N,-0.763,220.92895,-37.11557,411.85419,5.22399,-871.54549,-0.17655,-0.11444,-871.58334,-0.18595,-0.12427,1253.460737494,-796.41468,-0.18599,-0.11717
15920,16081,Nc1cc(N)c(N)c(c12)cc3c(n2)cncc3,KCDLOOOLCWINIL-UHFFFAOYSA-N,-3.404,223.62132,-14.63717,416.43605,5.26159,-967.52261,-0.21806,-0.14276,-967.53345,-0.21589,-0.14224,1247.185444423,-796.40165,-0.18297,-0.11508
15921,16082,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3F,KCYPRBAPAOEEER-UHFFFAOYSA-N,-4.642,242.7487,-43.90226,446.85711,5.51125,-847.42388,-0.15302,-0.08516,-847.47043,-0.16719,-0.1001,1364.404416497,-3064.56917,-0.26531,-0.19694
15922,16083,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cnc(F)c3,KDYYQEHTJULWMA-UHFFFAOYSA-N,-4.533,297.18364,-57.653,526.42509,6.16425,-1324.46342,-0.2359,-0.16675,-1324.51823,-0.24226,-0.16086,2213.452427507,-1165.84139,-0.22399,-0.14797
15923,16084,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)ncc3,KDZSSRVRGQGHAI-UHFFFAOYSA-N,-4.031,211.73139,-26.81008,402.43885,5.14672,-721.24221,-0.18924,-0.11465,-721.2674,-0.19803,-0.12418,992.895041834,-871.57726,-0.17562,-0.10241
15924,16085,Fc1cc(F)cc(c12)c(F)c3c(n2)cnc(F)c3F,KEEOOGBRZJWDFS-UHFFFAOYSA-N,-4.388,224.26419,-40.92982,418.25244,5.2765,-946.7082,-0.1774,-0.10335,-946.75018,-0.18723,-0.11499,1371.302245229,-792.15313,-0.1538,-0.08198
15925,16086,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,KERXPWFVQPWIHK-UHFFFAOYSA-N,-3.137,232.42195,-43.79951,426.06994,5.34066,-1097.02619,-0.17028,-0.10398,-1097.07162,-0.17872,-0.11154,1684.84000102,-1701.24274,-0.23737,-0.16548
15926,16087,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)nc(c3)O,KEUAJRLTMBRARH-UHFFFAOYSA-N,-2.938,218.16007,-25.00882,408.22001,5.19417,-681.51767,-0.17062,-0.11109,-681.54101,-0.17609,-0.12111,994.788554865,-1701.26569,-0.24295,-0.17574
15927,16088,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,KGILPEUWOAYIJR-UHFFFAOYSA-N,-3.146,219.60609,-14.97396,413.00844,5.23346,-868.37549,-0.21997,-0.13742,-868.38707,-0.22063,-0.13704,1105.020965382,-3064.59189,-0.26952,-0.18972
15928,16089,Oc1c(O)ccc(c12)cc3c(n2)c(O)ncc3,KGRWWJCNQUKBOM-UHFFFAOYSA-N,-3.037,213.00658,-16.28305,402.34921,5.14599,-769.20839,-0.21556,-0.13276,-769.22186,-0.21697,-0.13499,991.842986737,-736.83401,-0.15923,-0.09595
15929,16090,c1c(O)cc(O)c(c12)cc3c(n2)cnc(c3)O,KIHLXEUBTBKKPP-UHFFFAOYSA-N,-3.248,210.70023,-32.36192,399.23273,5.12041,-721.21858,-0.19421,-0.11598,-721.25121,-0.20388,-0.12556,985.692716073,-1021.89092,-0.16673,-0.11402
15930,16091,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,KISJWRGPKAWDBL-UHFFFAOYSA-N,-1.068,318.10677,-65.6389,556.20989,6.40869,-1512.846,-0.23752,-0.17043,-1512.90787,-0.2462,-0.16657,2686.652582021,-847.45114,-0.15062,-0.09154
15931,16092,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,KIUMNBSGNQIMSJ-UHFFFAOYSA-N,-4.583,367.55896,-44.45474,626.16967,6.98283,-3064.54017,-0.26489,-0.19063,-3064.58403,-0.25349,-0.17336,3907.935570371,-736.83781,-0.16268,-0.09605
15932,16093,c1ccc(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,KIWRWOQZGLUPTR-UHFFFAOYSA-N,-2.925,204.59133,-14.51345,387.90876,5.02748,-670.06527,-0.21281,-0.12635,-670.07567,-0.21733,-0.13271,889.604120605,-1066.6747,-0.22121,-0.14342
15933,16094,Nc1cccc(c12)c(N)c3c(n2)c(N)ncc3N,KJHPWDQKPJJYRE-UHFFFAOYSA-N,-3.68,227.77314,-25.206,426.26264,5.34224,-759.29249,-0.21443,-0.12986,-759.31502,-0.21801,-0.13496,1083.090156285,-3687.96799,-0.27593,-0.20213
15934,16095,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,KJIVHNVJMKZIMJ-UHFFFAOYSA-N,-2.195,267.12754,-43.5666,482.01372,5.79978,-1136.07105,-0.23044,-0.1563,-1136.10876,-0.23428,-0.15979,1837.020406585,-736.83662,-0.15693,-0.09763
15935,16096,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,KJTSTRLPFWTUOY-UHFFFAOYSA-N,-2.378,230.67437,-13.27309,429.93204,5.37235,-1066.68677,-0.22434,-0.14549,-1066.69588,-0.22069,-0.14253,1369.496536125,-946.73232,-0.18276,-0.1055
15936,16097,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,KKGQGPMHCDTLBY-UHFFFAOYSA-N,-0.605,218.50584,-12.9307,411.05036,5.21739,-868.38467,-0.21847,-0.13605,-868.3939,-0.21857,-0.13755,1120.878496598,-2441.15342,-0.24613,-0.17793
15937,16098,Nc1cc(N)cc(c12)cc3c(n2)cncc3N,KKQUGFJGNIUHKC-UHFFFAOYSA-N,-3.386,235.02929,-39.22176,433.49296,5.40158,-792.137,-0.15914,-0.08335,-792.17785,-0.17464,-0.09592,1239.113887999,-1136.1003,-0.22972,-0.15083
15938,16099,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cnc(O)c3O,KKTOWXQEISGLBL-UHFFFAOYSA-N,-2.991,289.04834,-35.73873,514.25821,6.0644,-1817.73746,-0.25233,-0.17086,-1817.7723,-0.23969,-0.15601,2115.005417334,-721.23305,-0.19233,-0.11473
15939,16100,Nc1c(N)c(N)cc(c12)cc3c(n2)c(N)ncc3N,KMADOEKJRZVHSY-UHFFFAOYSA-N,-4.007,226.33089,-13.57302,425.17006,5.33327,-967.5306,-0.22121,-0.14321,-967.54054,-0.21965,-0.14027,1227.413589796,-947.69392,-0.2199,-0.14215
15940,16101,c1ccc(N)c(c12)c(N)c3c(n2)cnc(c3)N,KMCOVSAYGLLUPZ-UHFFFAOYSA-N,-3.433,290.10293,-52.00696,510.33927,6.03224,-1324.46153,-0.23475,-0.17268,-1324.50907,-0.24335,-0.16714,2247.360076793,-1701.25124,-0.24089,-0.17357
15941,16102,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)cncc3F,KMTIOESIWRAJJH-UHFFFAOYSA-N,-4.296,235.46984,-13.29243,432.64034,5.39458,-1165.82346,-0.22293,-0.14928,-1165.83282,-0.21797,-0.14507,1533.257379317,-947.70453,-0.2231,-0.14151
15942,16103,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,KNEPTWSWOZVOKS-UHFFFAOYSA-N,-0.67,250.26196,-36.80909,462.5842,5.64032,-947.6928,-0.22304,-0.14463,-947.72391,-0.23107,-0.14738,1390.484983096,-2441.17234,-0.26583,-0.1823
15943,16104,c1c(N)cc(N)c(c12)cc3c(n2)cnc(c3)N,KNXJAMFYIVYVEY-UHFFFAOYSA-N,-3.216,231.72529,-14.13922,429.01629,5.36484,-1066.66897,-0.22485,-0.14749,-1066.67905,-0.22067,-0.14396,1371.629940593,-796.41357,-0.18867,-0.1209
15944,16105,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ncc3,KOBHRPHHSJPKNU-UHFFFAOYSA-N,-2.725,265.36914,-45.17178,477.02749,5.75886,-1136.06117,-0.2249,-0.14589,-1136.10159,-0.23005,-0.15252,1874.741708768,-1194.34118,-0.2371,-0.15385
15945,16106,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,KODBYNGGSYIHLK-UHFFFAOYSA-N,-1.212,291.63991,-34.41276,519.74877,6.10946,-1817.73975,-0.25426,-0.17152,-1817.77407,-0.23949,-0.15318,2072.348792628,-868.38519,-0.22006,-0.13841
15946,16107,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,KONXYRKDMLZXAT-UHFFFAOYSA-N,-2.895,403.88616,-41.7312,677.96348,7.40789,-4311.30784,-0.28239,-0.22034,-4311.34965,-0.2685,-0.20272,6592.044228275,-1021.88032,-0.17706,-0.10769
15947,16108,c1ccc(O)c(c12)cc3c(n2)cncc3O,KPHHTTIIOVUXKG-UHFFFAOYSA-N,-3.194,218.76437,-39.80481,409.59593,5.20546,-871.5416,-0.18698,-0.10316,-871.58355,-0.19666,-0.1146,1245.268211679,-946.72578,-0.17519,-0.10324
15948,16109,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,KPIMKEXHGOVCFX-UHFFFAOYSA-N,-3.021,223.64369,-36.28945,416.59736,5.26292,-946.71359,-0.17308,-0.11114,-946.74986,-0.17814,-0.12019,1383.771985379,-759.3182,-0.21989,-0.13582
15949,16110,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,KPZVXJOJHBRVLZ-UHFFFAOYSA-N,-2.194,314.29747,-34.57498,562.58403,6.461,-2441.13186,-0.25889,-0.1839,-2441.16345,-0.24921,-0.1733,3029.779123968,-871.56875,-0.17628,-0.10799
15950,16111,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)ncc3,KQFKBSCXYNJGTE-UHFFFAOYSA-N,-3.205,226.97757,-37.6548,424.44937,5.32736,-736.82216,-0.15887,-0.09189,-736.86071,-0.1698,-0.10824,1105.732639477,-946.73345,-0.17324,-0.10506
15951,16112,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3S(=O)(=O)O,KQMYSRQZKJNHIA-UHFFFAOYSA-N,-1.162,219.61608,-15.0236,413.03917,5.23372,-868.37636,-0.22062,-0.13734,-868.38761,-0.22053,-0.13722,1104.632600001,-947.70239,-0.22107,-0.14043
15952,16113,Oc1cc(O)cc(c12)cc3c(n2)cnc(c3)O,KRESVYMPNUYMMA-UHFFFAOYSA-N,-3.219,224.99239,-14.25584,420.78205,5.29726,-967.52219,-0.22287,-0.14258,-967.53219,-0.22096,-0.14104,1236.701210163,-967.53347,-0.22125,-0.13932
15953,16114,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,KRFOHHZLPZAEJL-UHFFFAOYSA-N,-2.638,221.35066,-37.79121,416.07378,5.25862,-871.54586,-0.18005,-0.10979,-871.58437,-0.19069,-0.12087,1221.565111218,-947.70335,-0.2242,-0.14527
15954,16115,c1c(F)cc(F)c(c12)cc3c(n2)cncc3F,KRFYLXHWEPIIMS-UHFFFAOYSA-N,-3.75,231.70114,-13.24861,429.28184,5.36702,-1066.68247,-0.22424,-0.1453,-1066.69221,-0.22037,-0.14204,1371.49069055,-721.2554,-0.19205,-0.12518
15955,16116,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cncc3O,KRGATNQTUSXUQC-UHFFFAOYSA-N,-3.031,263.54651,-44.19007,472.62596,5.72273,-1136.06211,-0.22632,-0.14876,-1136.10114,-0.2316,-0.15509,1873.443613116,-792.14225,-0.13778,-0.08975
15956,16117,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cnc(c3)O,KSDNWLNTUCBHGN-UHFFFAOYSA-N,-2.947,241.04424,-12.61742,442.45205,5.4751,-1264.95402,-0.22839,-0.15382,-1264.96191,-0.2221,-0.14759,1664.073290423,-2441.1675,-0.25803,-0.17706
15957,16118,O=C(O)c(c1)ccc(c12)cc3c(n2)cncc3,KSEYOHNSXFXSSN-UHFFFAOYSA-N,-3.298,275.96169,-47.41015,499.0087,5.93925,-1136.09165,-0.23464,-0.16742,-1136.1346,-0.24036,-0.1578,1745.334007449,-2441.17094,-0.25979,-0.18574
15958,16119,c1c(O)cc(O)c(c12)cc3c(n2)c(O)nc(c3)O,KSKSAXNNCCVNLF-UHFFFAOYSA-N,-3.05,220.75473,-14.75298,416.65724,5.26341,-868.38554,-0.22066,-0.13761,-868.39712,-0.21858,-0.13695,1096.022139602,-736.84898,-0.16479,-0.08974
15959,16120,c1ccc(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,KSMBEQXVURLPBC-UHFFFAOYSA-N,-2.631,210.59139,-33.68455,399.19743,5.12012,-721.21872,-0.19254,-0.11601,-721.25282,-0.2,-0.12623,988.882349311,-3064.55629,-0.26741,-0.1984
15960,16121,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,KSTYXFBAOOEITL-UHFFFAOYSA-N,-3.001,278.47477,-33.64024,490.153,5.86657,-1817.72911,-0.2426,-0.15883,-1817.76031,-0.24117,-0.15485,2172.555663784,-871.563,-0.17616,-0.11393
15961,16122,Fc1cc(F)cc(c12)c(F)c3c(n2)cncc3F,KTWHALOILNDPPB-UHFFFAOYSA-N,-4.058,231.07155,-35.59629,426.81623,5.34678,-792.11268,-0.1613,-0.09193,-792.1508,-0.16938,-0.10434,1257.716657288,-967.54026,-0.2174,-0.14202
15962,16123,c1cccc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,KUEPPUITIDSVDY-UHFFFAOYSA-N,-3.181,274.41675,-46.48192,498.7693,5.93729,-1136.07801,-0.23105,-0.15559,-1136.1185,-0.23539,-0.15824,1773.90500715,-847.44384,-0.15263,-0.08491
15963,16124,Oc1cccc(c12)cc3c(n2)cnc(c3)O,KUOHPXYIGCHDPZ-UHFFFAOYSA-N,-3.122,227.90306,-34.20065,426.68326,5.34569,-736.81883,-0.16221,-0.1013,-736.85376,-0.17331,-0.1157,1099.941740212,-1324.48879,-0.23634,-0.16595
15964,16125,c1c(N)c(N)cc(c12)cc3c(n2)c(N)ncc3N,KUQILAIAUIDPAT-UHFFFAOYSA-N,-3.532,226.34067,-33.56038,423.62729,5.32061,-736.81583,-0.1665,-0.10732,-736.85,-0.17544,-0.11991,1113.4757799,-721.25709,-0.18889,-0.11426
15965,16126,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,KUQLIQBSYKVSFK-UHFFFAOYSA-N,-1.062,220.74212,-32.67328,414.69392,5.2473,-871.55365,-0.18219,-0.11795,-871.58602,-0.18869,-0.12515,1232.551949026,-946.72666,-0.17686,-0.10289
15966,16127,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,KUVUNGGZQOUZDS-UHFFFAOYSA-N,-1.079,218.05875,-14.15842,406.95742,5.18381,-868.37504,-0.21842,-0.13427,-868.38611,-0.21851,-0.13631,1129.952708944,-1097.04676,-0.16962,-0.10331
15967,16128,c1ccc(N)c(c12)c(N)c3c(n2)c(N)ncc3,KVASJWYDBRHVGU-UHFFFAOYSA-N,-3.396,214.85696,-29.39845,403.78404,5.15776,-796.38152,-0.17853,-0.1209,-796.41026,-0.18363,-0.12785,1119.994105867,-681.5331,-0.17045,-0.11086
15968,16129,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,KVIJGPMZIGYKME-UHFFFAOYSA-N,-0.861,225.37592,-14.16436,421.51701,5.30329,-967.52741,-0.22315,-0.14298,-967.53743,-0.2218,-0.14124,1232.467178484,-868.3915,-0.21947,-0.1369
15969,16130,Oc1ccc(O)c(c12)cc3c(n2)c(O)ncc3O,KVNLJLZLUOIPRN-UHFFFAOYSA-N,-2.824,278.14013,-45.57203,507.06954,6.0054,-1136.07541,-0.22632,-0.14912,-1136.11579,-0.23339,-0.15054,1775.341755437,-769.2221,-0.21514,-0.13236
15970,16131,Fc1ccc(F)c(c12)c(F)c3c(n2)cnc(F)c3,KWGPLVBFPIJOGS-UHFFFAOYSA-N,-4.073,237.13829,-39.83359,440.56335,5.4596,-792.1199,-0.16039,-0.09363,-792.15933,-0.17142,-0.11082,1220.456580221,-721.23319,-0.19382,-0.11554
15971,16132,c1c(N)c(N)cc(c12)c(N)c3c(n2)cnc(N)c3N,KWNOJDDVXHSCCS-UHFFFAOYSA-N,-3.987,210.61145,-23.77212,399.24997,5.12055,-721.2311,-0.1874,-0.11844,-721.25238,-0.1954,-0.12799,994.985027092,-1512.87275,-0.23793,-0.16959
15972,16133,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,KWQYLCPFESMMMV-UHFFFAOYSA-N,-3.065,323.33377,-33.19197,566.91704,6.49656,-2441.14322,-0.26093,-0.17996,-2441.17418,-0.24706,-0.16422,2930.454311706,-3064.57619,-0.26509,-0.18927
15973,16134,c1cccc(c12)cc3c(n2)c(O)nc(c3)O,KXUCFMZWLQQVBX-UHFFFAOYSA-N,-2.907,233.22229,-44.89574,428.72987,5.36249,-1097.03504,-0.164,-0.10791,-1097.08113,-0.17416,-0.11479,1678.237104063,-670.07657,-0.21246,-0.12604
15974,16135,c1c(O)c(O)cc(c12)c(O)c3c(n2)cnc(O)c3O,KYJJGQXWVXLNKA-UHFFFAOYSA-N,-3.024,243.71886,-37.9701,447.43996,5.51604,-847.43639,-0.14219,-0.08271,-847.47622,-0.15649,-0.09684,1376.620459274,-759.30674,-0.21421,-0.12952
15975,16136,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3O,KYVUUNCJJHKPCV-UHFFFAOYSA-N,-2.86,209.88658,-24.24738,398.819,5.11701,-626.21274,-0.1884,-0.11187,-626.23612,-0.19445,-0.12226,871.182980421,-1136.09172,-0.23011,-0.15576
15976,16137,Nc1c(N)ccc(c12)cc3c(n2)cncc3,KZQSJNQEYQSUGA-UHFFFAOYSA-N,-2.688,318.44213,-34.63222,555.95185,6.40657,-2441.13006,-0.24272,-0.17714,-2441.16268,-0.24245,-0.16718,3069.911923194,-1066.70591,-0.22353,-0.14456
15977,16138,c1c(F)ccc(c12)cc3c(n2)c(F)ncc3F,LAFXKHBQEGBMDO-UHFFFAOYSA-N,-3.752,291.3224,-54.83834,517.42615,6.0904,-1324.45606,-0.23199,-0.15592,-1324.50473,-0.23766,-0.16018,2255.275226073,-868.40006,-0.21792,-0.13552
15978,16139,Fc1c(F)ccc(c12)cc3c(n2)cncc3,LAHXGPUMCRZPHV-UHFFFAOYSA-N,-3.745,360.79022,-83.47149,632.41551,7.03409,-1889.60911,-0.24194,-0.17899,-1889.68725,-0.25255,-0.17734,3734.01226773,-792.15512,-0.15894,-0.08302
15979,16140,c1c(O)ccc(c12)cc3c(n2)cncc3O,LAPAIYVAIHLDCA-UHFFFAOYSA-N,-3.14,243.50146,-40.19544,445.60911,5.50101,-847.43502,-0.14925,-0.07766,-847.47694,-0.16571,-0.09183,1372.350150968,-1817.75898,-0.25261,-0.1699
15980,16141,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,LBAHQBHLLSUYOR-UHFFFAOYSA-N,-2.948,225.38007,-14.6491,420.98319,5.29891,-967.50889,-0.22432,-0.14171,-967.51954,-0.22206,-0.14004,1231.031135536,-967.54784,-0.2206,-0.1426
15981,16142,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,LBGHZLZUGFXUAA-UHFFFAOYSA-N,-0.821,234.96341,-13.4209,432.85818,5.39637,-1165.81623,-0.22778,-0.14663,-1165.82513,-0.22376,-0.14254,1521.739465246,-1324.48693,-0.23531,-0.17168
15982,16143,c1cccc(c12)c(F)c3c(n2)cncc3,LBZQBKPRFOFKLF-UHFFFAOYSA-N,-3.345,220.15717,-15.57583,415.05451,5.25026,-868.36911,-0.21788,-0.1397,-868.38197,-0.21653,-0.13878,1099.168731937,-1165.84225,-0.2222,-0.14853
15983,16144,c1cccc(c12)cc3c(n2)c(C(=O)O)ncc3,LDUJSUYYTMGAAQ-UHFFFAOYSA-N,-3.316,236.6863,-38.93797,438.74242,5.44466,-792.14284,-0.14679,-0.08005,-792.18221,-0.16113,-0.09613,1235.911988943,-947.71141,-0.22377,-0.14415
15984,16145,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,LDZMVBKWLMQECP-UHFFFAOYSA-N,-3.004,209.30886,-18.84787,393.86867,5.07639,-626.21713,-0.17788,-0.11474,-626.23255,-0.18133,-0.1235,884.359754392,-1066.68887,-0.22402,-0.14665
15985,16146,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,LEASYUKAONWMCD-UHFFFAOYSA-N,-4.323,320.09261,-37.42706,554.03474,6.39084,-2441.15392,-0.26156,-0.18122,-2441.19146,-0.24836,-0.16388,3045.817395122,-1136.08191,-0.22454,-0.14536
15986,16147,c1cccc(c12)c(F)c3c(n2)c(F)nc(F)c3,LEEIXYWFOMYYFH-UHFFFAOYSA-N,-3.606,244.13788,-43.01437,447.84063,5.51932,-847.43118,-0.14883,-0.08519,-847.47539,-0.16177,-0.10188,1364.603613721,-1817.76246,-0.25343,-0.17065
15987,16148,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ncc3,LFRJBYAQEBTJCJ-UHFFFAOYSA-N,-3.686,236.39005,-13.38614,434.00235,5.40576,-1165.81722,-0.22871,-0.14699,-1165.82642,-0.22431,-0.14246,1517.799133009,-4311.35463,-0.28163,-0.21858
15988,16149,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3,LFUXWVQVRDLZAU-UHFFFAOYSA-N,-1.248,210.61387,-29.86955,399.24757,5.12053,-721.22393,-0.19978,-0.11417,-721.2539,-0.20698,-0.12311,983.239500827,-871.55725,-0.18654,-0.10277
15989,16150,c1c(F)ccc(c12)cc3c(n2)c(F)nc(F)c3F,LFWBROUPMFZRGG-UHFFFAOYSA-N,-4.134,348.73328,-77.63518,635.7634,7.06157,-1889.59912,-0.25198,-0.1873,-1889.67018,-0.25186,-0.17924,3822.516057593,-946.7312,-0.17259,-0.11061
15990,16151,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,LFYUZJOUGRYLKS-UHFFFAOYSA-N,-3.188,210.00293,-25.21752,396.68133,5.09947,-721.23048,-0.19451,-0.12292,-721.25418,-0.19833,-0.12786,992.60097786,-2441.16011,-0.25841,-0.18298
15991,16152,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,LIJZTIXYNXPTRS-UHFFFAOYSA-N,-4.579,363.32765,-44.41992,620.27742,6.93448,-3064.53675,-0.27098,-0.19717,-3064.58025,-0.25843,-0.18169,3972.556634161,-736.83942,-0.15843,-0.09193
15992,16153,c1ccc(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,LITJRVARIHKUMS-UHFFFAOYSA-N,-3.202,235.04231,-13.6918,432.63794,5.39456,-1165.8134,-0.22412,-0.15035,-1165.82274,-0.21912,-0.14597,1522.023068974,-868.39143,-0.22009,-0.1368
15993,16154,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)ncc3F,LJDQMCNQWXTGTQ-UHFFFAOYSA-N,-4.332,259.00843,-42.51186,466.30304,5.67084,-958.03683,-0.13232,-0.07351,-958.08094,-0.14515,-0.08919,1668.696942824,-967.53944,-0.22221,-0.14194
15994,16155,c1cccc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,LKJRHCCCJAHOHX-UHFFFAOYSA-N,-2.858,237.13856,-39.91233,435.62072,5.41904,-792.12865,-0.14013,-0.08951,-792.16759,-0.15661,-0.1038,1238.182226663,-871.56249,-0.17952,-0.1094
15995,16156,O=S(=O)(O)c1cccc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,LKMFTTNZKIYSAB-UHFFFAOYSA-N,-1.952,397.41084,-45.76416,665.81302,7.30818,-3687.92596,-0.27612,-0.21014,-3687.97253,-0.25812,-0.1928,5148.431740681,-1066.70061,-0.2235,-0.14457
15996,16157,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,LKQIQZBJHACYFG-UHFFFAOYSA-N,-0.724,223.36596,-14.83705,413.89823,5.24077,-967.52043,-0.21899,-0.13905,-967.5318,-0.21729,-0.13928,1261.265495497,-1136.08184,-0.22579,-0.14825
15997,16158,c1c(O)c(O)cc(c12)c(O)c3c(n2)cncc3O,LKTXATCKBXXRMA-UHFFFAOYSA-N,-3.026,276.27413,-25.20423,486.98541,5.84058,-1817.72557,-0.23523,-0.16236,-1817.74892,-0.23348,-0.15411,2190.873204671,-1264.97324,-0.22755,-0.15297
15998,16159,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cnc(c3)O,LLLRMPJRJFCERD-UHFFFAOYSA-N,-2.785,396.37679,-41.89815,686.45345,7.47757,-3687.96545,-0.28732,-0.20954,-3688.00658,-0.26602,-0.18477,5087.838789411,-1136.11363,-0.23524,-0.16657
15999,16160,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,LLPHRUWVKLQZLV-UHFFFAOYSA-N,-1.064,349.42123,-36.80417,597.60121,6.74838,-3064.51987,-0.2723,-0.20543,-3064.55732,-0.25025,-0.18887,4207.928311576,-868.40075,-0.2201,-0.13707
16000,16161,c1cc(N)cc(c12)c(N)c3c(n2)cnc(c3)N,LMBJRQYRKNAARQ-UHFFFAOYSA-N,-3.17,234.58321,-31.89848,432.32302,5.39198,-792.12572,-0.14757,-0.08874,-792.15804,-0.15805,-0.1043,1248.615063646,-721.23234,-0.19232,-0.11568
16001,16162,c1cc(F)cc(c12)cc3c(n2)c(F)ncc3F,LMPLNDXQTXJSFC-UHFFFAOYSA-N,-3.768,224.85233,-13.54435,420.98662,5.29894,-967.52049,-0.22182,-0.14476,-967.52932,-0.21919,-0.1427,1230.057353892,-1817.75269,-0.2434,-0.15816
16002,16163,c1cc(F)c(F)c(c12)cc3c(n2)c(F)ncc3F,LNKOXFZOFVBGAP-UHFFFAOYSA-N,-4.049,245.0571,-39.53202,449.97818,5.53687,-847.42748,-0.1535,-0.09397,-847.46866,-0.1656,-0.10821,1356.575355521,-792.12941,-0.161,-0.09172
16003,16164,c1c(O)c(O)cc(c12)cc3c(n2)cnc(O)c3O,LOOYLHWENYRBFB-UHFFFAOYSA-N,-2.989,297.66152,-53.11355,533.67171,6.22372,-1324.45812,-0.23095,-0.16526,-1324.50574,-0.23944,-0.1625,2174.395155398,-1136.10078,-0.23154,-0.15484
16004,16165,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)nc(F)c3,LOUZWSJHQHTJLJ-UHFFFAOYSA-N,-4.344,247.21032,-38.91144,452.87212,5.56062,-847.44303,-0.15015,-0.08713,-847.48227,-0.16392,-0.10191,1363.855563564,-736.83647,-0.1617,-0.10127
16005,16166,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,LPGZIGVABBJOCO-UHFFFAOYSA-N,-2.854,225.71226,-37.00938,420.53777,5.29526,-946.70421,-0.1715,-0.11639,-946.74176,-0.1796,-0.125,1370.137408835,-736.83331,-0.16604,-0.10715
16006,16167,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3F,LPOSGWHIDPINSW-UHFFFAOYSA-N,-4.598,228.55031,-34.13976,426.2718,5.34231,-736.82245,-0.14162,-0.09703,-736.85646,-0.15811,-0.10911,1107.851833557,-871.57,-0.18165,-0.11744
16007,16168,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cnc(c3)C(=O)O,LQAGFWQCDUTQHB-UHFFFAOYSA-N,-2.927,359.14504,-42.29224,601.34943,6.77914,-3064.5514,-0.27524,-0.19737,-3064.59345,-0.25694,-0.17813,4072.420987538,-868.38998,-0.21791,-0.13374
16008,16169,c1cc(F)cc(c12)cc3c(n2)c(F)nc(F)c3,LROQUVMCFKLLDO-UHFFFAOYSA-N,-3.85,319.83924,-64.2065,561.0134,6.44811,-1512.85515,-0.24116,-0.17424,-1512.91407,-0.24846,-0.17048,2661.233146732,-796.39735,-0.17808,-0.1204
16009,16170,c1c(O)cc(O)c(c12)cc3c(n2)cncc3,LRSFGRORRLTNDA-UHFFFAOYSA-N,-3.111,244.79367,-42.17696,447.90051,5.51982,-847.42679,-0.14831,-0.09553,-847.47083,-0.16064,-0.10828,1375.405519393,-967.54564,-0.22245,-0.14216
16010,16171,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,LRVYCDYRCWDUFU-UHFFFAOYSA-N,-1.775,226.68438,-32.0033,422.1747,5.30869,-736.84179,-0.15103,-0.08529,-736.87238,-0.16251,-0.09853,1123.306523306,-1136.09811,-0.22669,-0.14862
16011,16172,c1cc(N)c(N)c(c12)c(N)c3c(n2)cncc3N,LSQOCLMHODXIFD-UHFFFAOYSA-N,-3.692,377.09694,-37.82645,683.73671,7.45527,-3687.92691,-0.27308,-0.2071,-3687.96305,-0.26337,-0.19026,5263.343734189,-792.13909,-0.16003,-0.09358
16012,16173,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,LTDQYJGLICYNHG-UHFFFAOYSA-N,-2.96,348.00238,-35.29448,593.63961,6.71587,-3064.52615,-0.26862,-0.20726,-3064.55999,-0.25716,-0.19129,4203.372365551,-721.24618,-0.18686,-0.11809
16013,16174,c1cc(N)cc(c12)cc3c(n2)cnc(N)c3N,LTGSBULMGBQJMS-UHFFFAOYSA-N,-3.194,223.58759,-36.44538,414.54683,5.24609,-946.71616,-0.1748,-0.10459,-946.75371,-0.18062,-0.1147,1398.298634727,-2441.17266,-0.25978,-0.17879
16014,16175,c1ccc(N)c(c12)cc3c(n2)cnc(N)c3N,LUOKIQHVDSTLER-UHFFFAOYSA-N,-3.336,232.50192,-34.95769,427.46667,5.35212,-792.12338,-0.15863,-0.09172,-792.16001,-0.16986,-0.10352,1252.452845436,-1097.05566,-0.16346,-0.10712
16015,16176,Oc1cc(O)cc(c12)cc3c(n2)cnc(O)c3O,LUUXZGPMUKCIHJ-UHFFFAOYSA-N,-3.002,215.72306,-31.90243,406.93067,5.18359,-796.38635,-0.18214,-0.1145,-796.41721,-0.19164,-0.12665,1116.388554263,-847.45524,-0.14198,-0.08262
16016,16177,Fc1cccc(c12)c(F)c3c(n2)c(F)ncc3,LVAORURGYQTYRT-UHFFFAOYSA-N,-3.759,230.98235,-13.6538,426.80788,5.34671,-1066.67068,-0.22743,-0.14231,-1066.68048,-0.22378,-0.13983,1378.035820461,-626.22575,-0.18809,-0.11162
16017,16178,Oc1cc(O)c(O)c(c12)cc3c(n2)cncc3,LVUJNWZSYGDJNA-UHFFFAOYSA-N,-3.069,217.21955,-32.24926,406.84228,5.18286,-871.55394,-0.17972,-0.11295,-871.58521,-0.18778,-0.12097,1266.216559711,-2441.16016,-0.24342,-0.17595
16018,16179,c1c(F)cc(F)c(c12)cc3c(n2)c(F)ncc3F,LWDNBKXMLBTSNK-UHFFFAOYSA-N,-4.099,210.85344,-29.53802,399.44599,5.12216,-721.23132,-0.19181,-0.11278,-721.26012,-0.20021,-0.12412,999.342031296,-1324.47938,-0.23177,-0.15522
16019,16180,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,LWSZVGRQIMYDCA-UHFFFAOYSA-N,-2.964,336.58648,-43.29832,584.80001,6.64332,-2441.1434,-0.26657,-0.18374,-2441.18724,-0.24881,-0.16491,2941.332909099,-1889.64376,-0.24221,-0.17806
16020,16181,c1c(N)c(N)c(N)c(c12)cc3c(n2)cnc(c3)N,LWYDQXQQOVNCNG-UHFFFAOYSA-N,-3.669,238.00967,-32.57452,439.69031,5.45244,-792.14352,-0.15118,-0.09302,-792.17708,-0.16309,-0.10672,1234.074641799,-847.45347,-0.14904,-0.07733
16021,16182,c1cccc(c12)cc3c(n2)cnc(O)c3O,LXCWSMSBBMDZSD-UHFFFAOYSA-N,-2.871,225.51787,-49.32931,422.95276,5.31508,-946.71056,-0.17126,-0.10131,-946.76349,-0.18531,-0.11363,1375.071054997,-967.52466,-0.22358,-0.14102
16022,16183,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,LXKRLZUCZSIAHH-UHFFFAOYSA-N,-1.062,425.87678,-44.6379,686.71055,7.47968,-4311.35179,-0.28826,-0.22352,-4311.39554,-0.27119,-0.20214,6475.502117775,-1165.83418,-0.22706,-0.14593
16023,16184,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,LXOCLIGBILCWSB-UHFFFAOYSA-N,-2.855,216.22239,-32.94255,408.52233,5.19665,-796.38605,-0.18296,-0.11494,-796.41794,-0.19224,-0.12545,1102.230211459,-868.38478,-0.21735,-0.13913
16024,16185,c1cc(N)cc(c12)c(N)c3c(n2)c(N)nc(N)c3N,LXVILWSRUXTDBZ-UHFFFAOYSA-N,-3.977,255.35383,-41.07705,463.49328,5.64778,-902.73829,-0.15151,-0.08899,-902.77927,-0.16298,-0.10271,1504.896512861,-792.16028,-0.14673,-0.08013
16025,16186,c1c(N)ccc(c12)cc3c(n2)cncc3,LYYYMDSQLIOVII-UHFFFAOYSA-N,-2.617,225.71999,-33.41908,420.64144,5.29611,-946.70753,-0.17367,-0.11614,-946.74136,-0.17961,-0.1236,1366.310620293,-626.22972,-0.17773,-0.11452
16026,16187,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,LZGFXXVAEXSMCB-UHFFFAOYSA-N,-1.165,317.06389,-63.78388,553.6096,6.38735,-1512.85267,-0.24526,-0.17439,-1512.91056,-0.24882,-0.17027,2673.12562386,-2441.18213,-0.26139,-0.18004
16027,16188,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,LZOMRYOWTRZGEM-UHFFFAOYSA-N,-3.173,407.02659,-53.81393,686.02179,7.47403,-3687.94425,-0.28386,-0.20829,-3688.00049,-0.26614,-0.18715,5030.207168381,-847.4505,-0.14857,-0.08507
16028,16189,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,MARHGXFUUSBEMB-UHFFFAOYSA-N,-2.293,217.69956,-31.56863,405.63036,5.17291,-871.54735,-0.17843,-0.1115,-871.57919,-0.18167,-0.12039,1264.137042499,-1165.8355,-0.22793,-0.14623
16029,16190,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)ncc3N,MBEZTDYLJQGNFN-UHFFFAOYSA-N,-3.923,216.70923,-13.27242,406.5811,5.18072,-868.3678,-0.21663,-0.13727,-868.3767,-0.21776,-0.13869,1128.217159628,-721.23633,-0.1995,-0.11389
16030,16191,Fc1c(F)c(F)cc(c12)cc3c(n2)cncc3F,MBGZQHRWJAVSKL-UHFFFAOYSA-N,-4.103,218.65789,-14.07743,412.06011,5.22568,-868.38105,-0.21995,-0.13769,-868.39076,-0.21922,-0.13835,1104.147373935,-1889.63184,-0.25194,-0.18623
16031,16192,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3F,MBVXWYPWGCRKSA-UHFFFAOYSA-N,-4.699,231.63167,-33.30908,429.33731,5.36747,-792.1194,-0.15931,-0.09237,-792.15463,-0.16991,-0.1043,1259.001177927,-721.24368,-0.19408,-0.12237
16032,16193,Fc1c(F)ccc(c12)cc3c(n2)cnc(F)c3,MCJQJXKHTBCKAR-UHFFFAOYSA-N,-3.861,224.97926,-44.02371,420.98822,5.29895,-946.71376,-0.17159,-0.10027,-946.75927,-0.1832,-0.11389,1381.010235889,-3064.57144,-0.26998,-0.1959
16033,16194,c1cc(N)cc(c12)c(N)c3c(n2)c(N)nc(c3)N,MCMDNPLNUDBXEP-UHFFFAOYSA-N,-3.693,223.50226,-12.54223,417.32374,5.26888,-967.52521,-0.21926,-0.14021,-967.53372,-0.21898,-0.1397,1259.213838265,-1165.83172,-0.22328,-0.14957
16034,16195,Nc1cccc(c12)cc3c(n2)cncc3,MDEUHPRXIWVWNK-UHFFFAOYSA-N,-3.043,216.92934,-34.12858,407.30529,5.18666,-681.50482,-0.17234,-0.10742,-681.53894,-0.17941,-0.1183,997.336032869,-958.05552,-0.13222,-0.07344
16035,16196,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,MESFWLNFJAIENB-UHFFFAOYSA-N,-1.123,355.77348,-81.07389,652.84389,7.20174,-1889.59679,-0.24573,-0.18276,-1889.67283,-0.25363,-0.18198,3801.829589952,-792.14438,-0.14006,-0.0895
16036,16197,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)cnc(c3)N,MFOPWQJXYHPCPZ-UHFFFAOYSA-N,-3.952,329.51951,-44.75512,579.575,6.60044,-2441.12843,-0.25845,-0.18648,-2441.17363,-0.24887,-0.17181,2961.90779604,-3687.96767,-0.27516,-0.20849
16037,16198,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)ncc3F,MGOBLMZXSBGEBC-UHFFFAOYSA-N,-4.699,231.63901,-39.84734,427.91874,5.35583,-792.11275,-0.16279,-0.09372,-792.15446,-0.16994,-0.10732,1249.869960884,-967.5392,-0.21828,-0.13824
16038,16199,c1c(O)c(O)cc(c12)cc3c(n2)cncc3,MHABLNATPSNZKB-UHFFFAOYSA-N,-3.104,415.40189,-43.28164,672.60147,7.36389,-4311.33516,-0.28555,-0.21944,-4311.37801,-0.26756,-0.19983,6486.42989847,-1817.74931,-0.23593,-0.16148
16039,16200,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,MHBICCHXGSFFJP-UHFFFAOYSA-N,-2.305,286.35653,-53.55643,515.31389,6.07306,-1324.44559,-0.23085,-0.15872,-1324.49358,-0.23675,-0.16245,2306.919359912,-3688.00808,-0.28636,-0.20779
16040,16201,Oc1cc(O)cc(c12)cc3c(n2)cncc3,MHTLVFXNDGGLBL-UHFFFAOYSA-N,-3.111,213.72671,-34.73389,402.22162,5.14494,-796.38319,-0.18816,-0.10771,-796.4187,-0.19649,-0.11834,1124.100608022,-3064.55653,-0.27124,-0.20381
16041,16202,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,MJXNZNVJTHIAPB-UHFFFAOYSA-N,-0.899,220.34558,-23.5431,415.04646,5.25019,-681.53772,-0.16234,-0.0992,-681.55847,-0.17224,-0.11185,992.807364648,-792.14424,-0.14747,-0.08858
16042,16203,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3F,MKDRGYXMSPBDFM-UHFFFAOYSA-N,-4.656,229.44847,-35.77379,430.14511,5.3741,-736.82288,-0.16302,-0.09424,-736.85824,-0.17543,-0.11135,1088.897997898,-967.53658,-0.22116,-0.14424
16043,16204,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,MKIRDPSTQOYEIX-UHFFFAOYSA-N,-4.127,317.70576,-63.42893,550.7637,6.36399,-1512.85376,-0.23464,-0.17289,-1512.91177,-0.24874,-0.1702,2704.512290633,-847.44763,-0.15307,-0.09381
16044,16205,Nc1cc(N)cc(c12)cc3c(n2)c(N)ncc3N,MKKYOIUEJRXLFT-UHFFFAOYSA-N,-3.681,276.20798,-45.17605,501.3012,5.95806,-1136.06688,-0.22726,-0.15069,-1136.10752,-0.23014,-0.15405,1815.980691475,-1324.4856,-0.23161,-0.16429
16045,16206,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,MLGHCATVPAXFCE-UHFFFAOYSA-N,-0.729,238.95227,-36.35146,441.35286,5.46608,-792.14647,-0.15408,-0.0875,-792.18311,-0.16797,-0.10298,1229.148022512,-847.46026,-0.15009,-0.08708
16046,16207,Fc1ccc(F)c(c12)c(F)c3c(n2)c(F)ncc3,MLUDSZAUSYPOGF-UHFFFAOYSA-N,-4.017,224.83287,-14.19597,420.83922,5.29773,-967.52311,-0.2212,-0.14275,-967.53356,-0.21919,-0.14138,1234.872145883,-946.72362,-0.17093,-0.11577
16047,16208,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)cncc3,MMLIWVYOUNYXFI-UHFFFAOYSA-N,-1.172,238.70087,-32.49346,442.20904,5.47311,-792.13424,-0.14986,-0.09384,-792.16755,-0.16311,-0.10724,1229.3565855,-736.8381,-0.1415,-0.09686
16048,16209,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,MMPHHOBUICYBIE-UHFFFAOYSA-N,-0.745,221.65463,-35.72126,415.21948,5.25161,-871.55903,-0.1749,-0.11592,-871.59436,-0.18374,-0.1238,1243.243919868,-3064.58737,-0.2739,-0.1958
16049,16210,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,MNUZUEQKXUWPHL-UHFFFAOYSA-N,-1.169,330.53711,-70.82068,580.53447,6.60831,-1701.21625,-0.24201,-0.17898,-1701.2821,-0.25171,-0.17782,3279.044782365,-1512.882,-0.24157,-0.17337
16050,16211,Nc1ccc(N)c(c12)c(N)c3c(n2)cnc(c3)N,MPANHBYIMCVCIP-UHFFFAOYSA-N,-3.693,233.39054,-37.16073,429.32669,5.36738,-792.12342,-0.15613,-0.08692,-792.16186,-0.16666,-0.10084,1249.846608842,-847.44627,-0.14803,-0.09509
16051,16212,c1cc(F)c(F)c(c12)cc3c(n2)cnc(F)c3F,MPMWTYGJPBWFIB-UHFFFAOYSA-N,-4.041,209.88325,-15.01865,395.07748,5.08631,-769.21459,-0.21404,-0.13082,-769.22528,-0.21659,-0.13548,1010.109732857,-736.85697,-0.15107,-0.08538
16052,16213,Nc1c(N)c(N)cc(c12)cc3c(n2)cnc(N)c3N,MQGAJKPJBCOCNH-UHFFFAOYSA-N,-3.964,227.35414,-28.42265,421.83693,5.30592,-736.82384,-0.1616,-0.10379,-736.85104,-0.1702,-0.11571,1114.243276786,-3687.96832,-0.27325,-0.20544
16053,16214,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,MRLHTWURZSNACR-UHFFFAOYSA-N,-2.658,221.20517,-36.86981,413.02062,5.23356,-871.55071,-0.18367,-0.11364,-871.58844,-0.19158,-0.1222,1241.876964697,-3064.56103,-0.26896,-0.20559
16054,16215,Nc1cc(N)cc(c12)cc3c(n2)c(N)nc(N)c3N,MRMAQQHDSVWDCL-UHFFFAOYSA-N,-4.009,236.94371,-13.25204,436.85002,5.42913,-1165.82946,-0.22584,-0.14918,-1165.83866,-0.21982,-0.14465,1515.152119483,-946.73297,-0.17435,-0.10422
16055,16216,Oc1c(O)cc(O)c(c12)cc3c(n2)cnc(O)c3O,MRMVQQIJGULSLZ-UHFFFAOYSA-N,-2.958,223.71805,-14.19195,417.23092,5.26812,-967.5259,-0.22206,-0.1394,-967.53617,-0.22201,-0.13844,1245.796724786,-792.14086,-0.15854,-0.09134
16056,16217,c1c(N)ccc(c12)cc3c(n2)c(N)ncc3N,MRWKPJJDHPUQQN-UHFFFAOYSA-N,-3.382,358.60109,-41.64688,617.33389,6.91032,-3064.53443,-0.27538,-0.20666,-3064.57577,-0.25848,-0.1879,4035.299432327,-796.40301,-0.18164,-0.11419
16057,16218,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,MTAJKNONOXFTRP-UHFFFAOYSA-N,-1.02,216.63974,-30.89985,409.40163,5.20386,-796.39364,-0.17633,-0.11239,-796.42398,-0.18628,-0.12387,1120.330232585,-1066.68777,-0.22673,-0.14164
16058,16219,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,MTYQVKUCXVLNHI-UHFFFAOYSA-N,-2.973,364.4124,-44.49797,615.14038,6.89232,-3064.5602,-0.27736,-0.19413,-3064.60469,-0.25876,-0.17294,3994.017435829,-871.56952,-0.17939,-0.11264
16059,16220,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)ncc3N,MUMHNIJQZMXBCY-UHFFFAOYSA-N,-3.993,222.39446,-37.84383,411.47307,5.22086,-946.71122,-0.17047,-0.11039,-946.75065,-0.18243,-0.11674,1408.205505587,-721.24617,-0.19143,-0.1124
16060,16221,c1cccc(c12)c(N)c3c(n2)c(N)nc(c3)N,MUNKMJQQVKBJFG-UHFFFAOYSA-N,-3.35,303.53506,-28.96988,520.72502,6.11747,-2441.12029,-0.25089,-0.18573,-2441.14623,-0.2466,-0.17744,3193.853126791,-2441.17234,-0.26556,-0.1826
16061,16222,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,MUOSSXYEVQDJAV-UHFFFAOYSA-N,-0.744,217.39091,-36.29383,412.81806,5.2319,-796.39581,-0.18216,-0.11232,-796.43251,-0.19274,-0.122,1100.289259216,-792.16172,-0.15113,-0.09299
16062,16223,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,MUPFINJAGYIKKY-UHFFFAOYSA-N,-0.932,346.56246,-37.719,586.24891,6.65521,-3064.52928,-0.27499,-0.20597,-3064.56724,-0.25693,-0.18612,4136.583940282,-946.73118,-0.17079,-0.10063
16063,16224,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3,MWLPREVZBNRYEF-UHFFFAOYSA-N,-2.739,349.68311,-42.12172,607.6416,6.83078,-3064.53194,-0.25551,-0.19505,-3064.57382,-0.25451,-0.17849,4091.117299981,-4311.40028,-0.28683,-0.22151
16064,16225,Nc1c(N)ccc(c12)c(N)c3c(n2)cncc3N,MWSJYQCPBFZRMN-UHFFFAOYSA-N,-3.686,219.39356,-15.18566,412.76234,5.23144,-868.37747,-0.22034,-0.13731,-868.38917,-0.2199,-0.13752,1106.858872515,-796.40318,-0.18234,-0.11459
16065,16226,c1ccc(O)c(c12)cc3c(n2)cnc(O)c3O,MXACUQPTLNKQAK-UHFFFAOYSA-N,-3.039,209.79843,-21.82936,395.92565,5.09327,-721.23023,-0.19123,-0.12393,-721.24993,-0.19526,-0.12815,997.291471883,-902.75826,-0.151,-0.08863
16066,16227,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)ncc3,MXKPKSJGJJYYSK-UHFFFAOYSA-N,-4.395,294.92428,-52.34032,526.33517,6.16351,-1324.45307,-0.23497,-0.16091,-1324.49993,-0.2366,-0.16353,2249.907754497,-946.72599,-0.17306,-0.11554
16067,16228,c1ccc(O)c(c12)c(O)c3c(n2)cnc(O)c3O,MXKUEGDKNXWLNF-UHFFFAOYSA-N,-2.908,295.95031,-54.79937,528.00481,6.17721,-1324.4519,-0.22932,-0.15438,-1324.50204,-0.23739,-0.15834,2255.466913843,-1512.87926,-0.24533,-0.17359
16068,16229,c1ccc(O)c(c12)cc3c(n2)c(O)ncc3,MXMCIWLHKXSQFJ-UHFFFAOYSA-N,-3.08,274.8322,-43.17786,496.99015,5.92268,-1136.06991,-0.22806,-0.15261,-1136.10868,-0.23167,-0.15575,1793.06514448,-3687.9873,-0.28336,-0.20646
16069,16230,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,MXQWHFBGOIAQCV-UHFFFAOYSA-N,-1.096,219.46498,-14.19227,413.21495,5.23516,-868.37296,-0.21895,-0.13999,-868.38318,-0.21871,-0.13906,1097.832360558,-871.56266,-0.17795,-0.11105
16070,16231,Nc1c(N)ccc(c12)cc3c(n2)c(N)nc(c3)N,MXUGGRMNORFBBS-UHFFFAOYSA-N,-3.565,205.79819,-21.39691,391.35641,5.05577,-646.07637,-0.19972,-0.11691,-646.09578,-0.20827,-0.12568,884.107664455,-868.38377,-0.21606,-0.13675
16071,16232,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,MXXMFDCIFGZIGA-UHFFFAOYSA-N,-2.875,216.79552,-35.19671,405.37544,5.17082,-871.54302,-0.17984,-0.11072,-871.57908,-0.18796,-0.11909,1265.140207406,-868.39557,-0.21941,-0.13723
16072,16233,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,MXXZAXHDWHRBLX-UHFFFAOYSA-N,-0.787,239.00903,-13.01534,441.11072,5.46409,-1165.82242,-0.22818,-0.15094,-1165.83159,-0.22218,-0.14437,1494.830382269,-792.13742,-0.15895,-0.09224
16073,16234,c1cc(O)cc(c12)cc3c(n2)cnc(O)c3O,MYYCAXKIYMWRIX-UHFFFAOYSA-N,-2.965,360.70002,-41.64029,635.77272,7.06164,-3064.53361,-0.26792,-0.19138,-3064.57527,-0.25163,-0.17186,3934.234451516,-946.73357,-0.17107,-0.09982
16074,16235,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)nc(N)c3N,MZDYVWUOMXIFMR-UHFFFAOYSA-N,-3.982,226.8171,-39.36032,422.53328,5.31163,-946.71601,-0.17517,-0.11215,-946.75636,-0.18321,-0.12112,1369.28047976,-967.54272,-0.21861,-0.1396
16075,16236,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)cnc(c3)O,MZLFQBOEFQYZTI-UHFFFAOYSA-N,-3.016,240.44836,-36.51965,438.21301,5.44031,-847.41746,-0.1426,-0.08446,-847.45535,-0.15187,-0.09834,1392.592601903,-681.51984,-0.17208,-0.10722
16076,16237,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,NATAJXVAIWSULR-UHFFFAOYSA-N,-2.951,228.71478,-32.38355,427.15468,5.34956,-736.83565,-0.15278,-0.09201,-736.86576,-0.16402,-0.107,1111.370825273,-1889.62989,-0.24591,-0.1818
16077,16238,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,NBEAMQZZUQYNIT-UHFFFAOYSA-N,-0.728,231.94543,-41.39523,428.255,5.35859,-1097.04001,-0.17305,-0.10543,-1097.083,-0.17845,-0.11217,1670.642579171,-2441.1573,-0.25862,-0.18531
16078,16239,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)cncc3,NBIKENMWNAIJCI-UHFFFAOYSA-N,-2.93,389.3339,-48.21601,685.71352,7.4715,-3687.93905,-0.26806,-0.20366,-3687.98796,-0.26345,-0.18407,5153.583452513,-792.1303,-0.16242,-0.0934
16079,16240,c1cccc(c12)c(F)c3c(n2)cnc(F)c3F,NBJWEHMHYDPFKP-UHFFFAOYSA-N,-3.803,380.17756,-38.19164,627.66093,6.99507,-3687.94096,-0.27237,-0.21151,-3687.97837,-0.26285,-0.19263,5238.807747886,-4311.38426,-0.28442,-0.21759
16080,16241,c1cc(F)cc(c12)c(F)c3c(n2)cnc(F)c3,NCHJBMJQTIYRKR-UHFFFAOYSA-N,-3.846,273.14424,-48.21087,493.31683,5.89254,-1136.08019,-0.23875,-0.16317,-1136.12475,-0.23869,-0.15512,1772.192726304,-1324.46991,-0.23065,-0.15819
16081,16242,c1ccc(N)c(c12)c(N)c3c(n2)cnc(N)c3N,NCOYOWZTFLDKGW-UHFFFAOYSA-N,-3.72,375.15071,-36.53441,601.63023,6.78144,-3687.90274,-0.25634,-0.20499,-3687.93604,-0.25374,-0.19507,5469.732045659,-796.39859,-0.18773,-0.10744
16082,16243,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,NCRGFNSIXCYHGI-UHFFFAOYSA-N,-2.85,215.81488,-40.96617,406.44951,5.17964,-796.37186,-0.18759,-0.1119,-796.41486,-0.198,-0.12428,1109.716530961,-681.55322,-0.16238,-0.09928
16083,16244,c1cccc(c12)c(F)c3c(n2)c(F)nc(F)c3F,NDBMDWVJJZNRSD-UHFFFAOYSA-N,-4.037,339.83536,-37.67937,568.07047,6.50603,-3064.52476,-0.27655,-0.20943,-3064.56096,-0.26166,-0.19074,4217.780595153,-736.84036,-0.16278,-0.0943
16084,16245,c1ccc(N)c(c12)cc3c(n2)cncc3N,NDQPEEVBPMUYFA-UHFFFAOYSA-N,-2.523,218.12471,-27.29657,408.8977,5.19973,-681.52512,-0.17034,-0.10326,-681.55,-0.1775,-0.11336,999.199546989,-1512.88108,-0.2356,-0.17208
16085,16246,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,NDVZXSPLMBRFBE-UHFFFAOYSA-N,-2.268,263.13723,-43.63539,474.86372,5.7411,-958.03792,-0.14691,-0.08739,-958.08283,-0.15911,-0.1006,1644.667310477,-1136.08977,-0.22694,-0.15016
16086,16247,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,NERHFEPMGGFBJA-UHFFFAOYSA-N,-1.162,241.95845,-12.83701,443.07956,5.48025,-1264.97032,-0.22679,-0.15379,-1264.9789,-0.2206,-0.1472,1667.98689205,-792.16389,-0.15419,-0.08753
16087,16248,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cncc3,NESQEEDKWKKZCK-UHFFFAOYSA-N,-3.685,276.31343,-46.1734,504.43945,5.98382,-1136.08614,-0.22892,-0.15453,-1136.1256,-0.23742,-0.15622,1739.061037797,-967.54038,-0.22053,-0.14204
16088,16249,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,NFFKJYDXBTULJS-UHFFFAOYSA-N,-0.738,425.33271,-50.73604,716.38617,7.72322,-4311.31882,-0.28762,-0.22155,-4311.36927,-0.27133,-0.20238,6468.60520268,-792.15278,-0.14964,-0.09373
16089,16250,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,NFINDTGMXYXNND-UHFFFAOYSA-N,-3.274,233.0697,-31.44455,428.26405,5.35866,-792.12743,-0.15523,-0.0906,-792.15891,-0.16517,-0.10301,1255.428947279,-871.57736,-0.17457,-0.11536
16090,16251,c1cc(O)cc(c12)c(O)c3c(n2)cncc3O,NHOJZOPPELOGSD-UHFFFAOYSA-N,-3.4,266.72434,-48.1629,477.98408,5.76671,-1013.33614,-0.13564,-0.07571,-1013.38629,-0.14856,-0.08974,1813.736759934,-1701.24659,-0.24229,-0.17793
16091,16252,c1cccc(c12)cc3c(n2)c(N)nc(c3)N,NHSJQFPRGZIPSQ-UHFFFAOYSA-N,-2.651,235.07416,-13.54065,433.89683,5.40489,-1165.81304,-0.22421,-0.15088,-1165.82226,-0.21964,-0.14629,1520.434552549,-792.14148,-0.15578,-0.0866
16092,16253,c1c(N)c(N)cc(c12)cc3c(n2)cnc(c3)N,NJJUTQVFSDZNJU-UHFFFAOYSA-N,-3.298,408.86581,-50.8713,693.49739,7.53538,-3687.94993,-0.28772,-0.21217,-3688.00193,-0.26754,-0.1878,5000.801133092,-769.22759,-0.21361,-0.13039
16093,16254,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,NJTOLBCWIRQYMS-UHFFFAOYSA-N,-2.98,244.89489,-41.32369,450.32156,5.53969,-847.42207,-0.14751,-0.09873,-847.465,-0.15927,-0.11239,1364.012806492,-736.84131,-0.16125,-0.10369
16094,16255,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,NLGKWTYGWRJPLY-UHFFFAOYSA-N,-2.819,222.20424,-14.28945,414.38584,5.24477,-967.51557,-0.22151,-0.13996,-967.5252,-0.22083,-0.13995,1251.678160223,-871.56744,-0.18313,-0.11309
16095,16256,Nc1cc(N)cc(c12)cc3c(n2)c(N)nc(c3)N,NMUCGITVZDDQPT-UHFFFAOYSA-N,-3.479,222.08306,-14.30964,413.70918,5.23922,-967.51932,-0.21958,-0.13887,-967.52968,-0.2192,-0.13931,1265.062365866,-1165.84851,-0.225,-0.14831
16096,16257,Fc1c(F)ccc(c12)c(F)c3c(n2)cnc(F)c3,NMXSVOXJIUGXNJ-UHFFFAOYSA-N,-4.186,331.42184,-40.47824,566.99842,6.49723,-2441.13057,-0.26328,-0.18764,-2441.17105,-0.24486,-0.17142,3023.324063387,-967.54316,-0.22141,-0.1387
16097,16258,c1c(N)ccc(c12)cc3c(n2)c(N)nc(N)c3N,NNCCKVBANPOEOE-UHFFFAOYSA-N,-3.585,219.16827,-33.235,407.9713,5.19213,-871.55721,-0.18485,-0.11093,-871.59064,-0.19133,-0.11719,1257.940698216,-3064.56958,-0.2749,-0.20517
16098,16259,Oc1ccc(O)c(c12)cc3c(n2)c(O)nc(c3)O,NNHWEFDYTNLIKD-UHFFFAOYSA-N,-2.974,215.68334,-29.00253,406.42038,5.1794,-796.39123,-0.17917,-0.12335,-796.41882,-0.18559,-0.12935,1111.507012517,-796.41029,-0.1758,-0.11208
16099,16260,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,NNUINFTVPXAWQV-UHFFFAOYSA-N,-2.161,220.5406,-14.58293,413.59722,5.2383,-868.37999,-0.21769,-0.13799,-868.39213,-0.21575,-0.13772,1111.872547157,-3064.5969,-0.27611,-0.19253
16100,16261,Nc1cc(N)cc(c12)c(N)c3c(n2)cncc3N,NOINODUDQGSWLM-UHFFFAOYSA-N,-3.687,287.77444,-53.9925,505.68067,5.99401,-1324.45786,-0.23379,-0.16796,-1324.50721,-0.2415,-0.16332,2283.960039498,-946.72955,-0.17016,-0.10978
16101,16262,c1ccc(F)c(c12)c(F)c3c(n2)cncc3,NOJCARPMKPHQSJ-UHFFFAOYSA-N,-3.776,205.49884,-25.42496,391.66498,5.0583,-646.06407,-0.20107,-0.12007,-646.08826,-0.20825,-0.12773,871.282825289,-2441.14974,-0.25141,-0.18459
16102,16263,Nc1cccc(c12)cc3c(n2)cnc(N)c3N,NORSYWHIEYPSOE-UHFFFAOYSA-N,-3.312,221.92495,-15.044,411.45301,5.2207,-967.50955,-0.21805,-0.1401,-967.5206,-0.21712,-0.14076,1263.420566345,-796.41355,-0.18175,-0.11177
16103,16264,Oc1cc(O)cc(c12)cc3c(n2)c(O)ncc3O,NPEOFMJCZKZQHR-UHFFFAOYSA-N,-2.964,227.43498,-42.46947,419.40888,5.28599,-1021.8687,-0.17211,-0.10742,-1021.91259,-0.17938,-0.11473,1541.78610067,-3064.56368,-0.27382,-0.20456
16104,16265,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,NPMGDUGNEDCLIR-UHFFFAOYSA-N,-4.708,219.16257,-14.32869,411.62315,5.2221,-868.36754,-0.21745,-0.14016,-868.37845,-0.21648,-0.14024,1111.04212371,-3064.56794,-0.25564,-0.19368
16105,16266,c1c(F)ccc(c12)c(F)c3c(n2)c(F)ncc3F,NPOORBKVHKOCFW-UHFFFAOYSA-N,-4.119,219.17274,-36.60051,410.71943,5.21468,-871.55108,-0.17963,-0.10829,-871.58788,-0.18933,-0.11895,1245.124248087,-868.39329,-0.21974,-0.13661
16106,16267,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,NPWDCLILKYROND-UHFFFAOYSA-N,-0.861,231.39556,-13.59834,430.49629,5.37698,-1066.66993,-0.22718,-0.14605,-1066.67907,-0.22381,-0.1424,1362.990544588,-721.24425,-0.19077,-0.1234
16107,16268,c1cccc(c12)cc3c(n2)c(O)nc(O)c3O,NQJUMRAAUADOIS-UHFFFAOYSA-N,-3.056,214.80924,-36.9848,404.42803,5.16305,-796.38835,-0.18829,-0.10815,-796.42652,-0.19808,-0.11771,1119.274512809,-1324.4777,-0.23443,-0.16031
16108,16269,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,NQYBPVYWRDDJJU-UHFFFAOYSA-N,-0.973,229.60652,-43.00868,425.82089,5.33861,-1021.87944,-0.16904,-0.10345,-1021.92366,-0.17679,-0.11401,1524.966165977,-1324.47686,-0.22936,-0.15366
16109,16270,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)ncc3O,NROLVROWBPIFEB-UHFFFAOYSA-N,-2.773,245.43384,-33.67848,447.55559,5.51699,-947.70008,-0.2272,-0.1594,-947.72859,-0.23412,-0.15416,1423.314562937,-1136.09192,-0.2279,-0.152
16110,16271,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,NRULJJXYMIPKFD-UHFFFAOYSA-N,-1.204,295.30782,-57.86663,525.24825,6.15459,-1324.46709,-0.23795,-0.17004,-1324.5216,-0.24397,-0.16146,2191.12767649,-868.38869,-0.21843,-0.13946
16111,16272,c1c(O)ccc(c12)cc3c(n2)c(O)nc(c3)O,NRYDIBTYMBPPIL-UHFFFAOYSA-N,-3.083,213.62627,-15.80156,404.41425,5.16293,-769.22644,-0.2183,-0.13153,-769.23925,-0.21888,-0.13358,985.191640429,-646.08966,-0.19938,-0.11659
16112,16273,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,NSNAAQFBLXPTFD-UHFFFAOYSA-N,-1.023,317.38173,-64.29118,553.1782,6.38381,-1512.8542,-0.23881,-0.17411,-1512.91274,-0.24869,-0.16923,2680.542776004,-871.55835,-0.17945,-0.11034
16113,16274,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,NSPBTJLBAHLKIO-UHFFFAOYSA-N,-0.868,227.38836,-49.21981,426.98274,5.34815,-946.70193,-0.16764,-0.10616,-946.75416,-0.18129,-0.12022,1364.532009852,-1165.84111,-0.2274,-0.1502
16114,16275,c1c(F)cc(F)c(c12)cc3c(n2)c(F)ncc3,NSQDCGZNBYEAHU-UHFFFAOYSA-N,-3.766,243.2681,-38.57132,445.91723,5.50354,-847.42786,-0.1444,-0.08829,-847.46888,-0.15727,-0.10359,1373.989153665,-3064.56857,-0.26743,-0.18989
16115,16276,Oc1c(O)ccc(c12)cc3c(n2)cncc3,NSZDLMXICQTSPN-UHFFFAOYSA-N,-2.876,221.97059,-13.68425,413.73423,5.23942,-967.51647,-0.21824,-0.14174,-967.52573,-0.21722,-0.14149,1259.653237142,-946.73481,-0.17453,-0.11155
16116,16277,c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,NSZMKXXDGNJVOE-UHFFFAOYSA-N,-3.161,238.07262,-12.70278,439.05585,5.44723,-1165.83039,-0.22954,-0.14846,-1165.83903,-0.22345,-0.14344,1503.181682053,-847.43432,-0.14249,-0.08426
16117,16278,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,NTHTUCQQXTVIBL-UHFFFAOYSA-N,-3.202,231.96492,-13.93011,432.2421,5.39131,-1066.66148,-0.22519,-0.14818,-1066.67138,-0.22026,-0.14395,1358.350608569,-736.85235,-0.15273,-0.09202
16118,16279,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,NTNWMPFWWKKMHR-UHFFFAOYSA-N,-3.021,212.77995,-14.8878,403.44187,5.15495,-769.22628,-0.21497,-0.13575,-769.23721,-0.21539,-0.13786,984.905963817,-1097.05963,-0.17234,-0.10481
16119,16280,c1c(F)ccc(c12)cc3c(n2)cnc(F)c3F,NUAKCPSBGOLTEJ-UHFFFAOYSA-N,-3.851,446.27105,-49.28517,740.08177,7.91768,-4934.70396,-0.28474,-0.23063,-4934.7536,-0.27023,-0.21043,7883.188791521,-3687.98123,-0.26803,-0.20192
16120,16281,c1cccc(c12)cc3c(n2)c(O)ncc3,NUCXRRXWBRPVTN-UHFFFAOYSA-N,-3.156,453.36024,-49.21211,797.56781,8.38946,-4934.72583,-0.27984,-0.21843,-4934.77572,-0.27179,-0.19845,7767.597675166,-3687.983,-0.27227,-0.20997
16121,16282,c1cc(O)c(O)c(c12)c(O)c3c(n2)cncc3O,NUDBJVSDAJCYFT-UHFFFAOYSA-N,-2.914,245.38021,-39.22653,446.91838,5.51176,-847.42801,-0.15393,-0.0951,-847.46884,-0.16689,-0.10746,1374.755005461,-1136.10266,-0.23927,-0.16242
16122,16283,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)nc(F)c3F,NUNQXZHUPIFHSE-UHFFFAOYSA-N,-4.9,221.84722,-39.48527,413.45417,5.23712,-946.7,-0.18164,-0.10626,-946.74153,-0.18948,-0.11554,1393.075163591,-3687.94344,-0.25681,-0.20334
16123,16284,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,NUTHOYPYFYFQMI-UHFFFAOYSA-N,-0.928,233.56347,-38.09615,427.42169,5.35175,-792.14122,-0.15528,-0.08455,-792.17879,-0.16682,-0.0959,1254.43003177,-796.38911,-0.18722,-0.11144
16124,16285,Oc1cc(O)cc(c12)cc3c(n2)c(O)nc(O)c3O,NVKHFYBPGBBQBD-UHFFFAOYSA-N,-2.924,314.16557,-62.39155,547.95759,6.34096,-1512.84674,-0.23556,-0.17975,-1512.90378,-0.24743,-0.17562,2726.664365055,-3064.55821,-0.27552,-0.20795
16125,16286,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cncc3N,NVQUAFYAAFPXJY-UHFFFAOYSA-N,-4.139,296.82674,-55.69157,528.8864,6.18445,-1324.47364,-0.23603,-0.17081,-1324.52453,-0.24456,-0.163,2185.018710417,-681.54189,-0.1701,-0.10311
16126,16287,c1ccc(N)c(c12)cc3c(n2)c(N)nc(c3)N,NZYXVLFQEIKCBP-UHFFFAOYSA-N,-3.335,259.22484,-45.44746,468.63104,5.68995,-958.03438,-0.13784,-0.07522,-958.08224,-0.15249,-0.09055,1657.240853959,-958.05926,-0.14627,-0.08692
16127,16288,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,OACNBSNLUCGGAE-UHFFFAOYSA-N,-2.875,361.10482,-45.36665,616.11301,6.9003,-3064.52843,-0.26345,-0.19403,-3064.57331,-0.25531,-0.18052,4034.329042911,-1264.99011,-0.22594,-0.15288
16128,16289,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,OANFBUHNQGUJST-UHFFFAOYSA-N,-0.736,226.3227,-34.72122,421.96414,5.30696,-736.81268,-0.17678,-0.1032,-736.84734,-0.18158,-0.11588,1109.222713097,-1136.10834,-0.22955,-0.15391
16129,16290,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,OBBQVMVMFRHHIE-UHFFFAOYSA-N,-0.818,213.41344,-15.80796,401.20396,5.13659,-769.22065,-0.21523,-0.13169,-769.23422,-0.21599,-0.13424,1000.311708124,-4311.36582,-0.28663,-0.21989
16130,16291,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)cnc(c3)C(=O)O,OCEQAXJKEQYWBJ-UHFFFAOYSA-N,-2.888,223.31129,-13.56073,415.30103,5.25228,-967.51882,-0.21932,-0.14189,-967.52853,-0.21796,-0.14147,1252.822346539,-792.14607,-0.15498,-0.09039
16131,16292,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,OCKCSLCYMJEYJX-UHFFFAOYSA-N,-0.777,242.90261,-39.43331,445.03884,5.49633,-847.42981,-0.14899,-0.08401,-847.47058,-0.1607,-0.09917,1375.203533121,-1013.35681,-0.13536,-0.07557
16132,16293,c1c(O)cc(O)c(c12)cc3c(n2)cncc3O,ODJCKVUKIOVMOI-UHFFFAOYSA-N,-3.326,236.19333,-12.91964,436.49402,5.42621,-1165.81497,-0.22771,-0.14963,-1165.82338,-0.22274,-0.14477,1507.649847873,-1165.83205,-0.22339,-0.15002
16133,16294,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,OEAVZRATOYLSFJ-UHFFFAOYSA-N,-0.914,219.23156,-15.58865,409.57421,5.20528,-868.37126,-0.217,-0.13747,-868.38385,-0.21596,-0.13813,1119.956009747,-3687.99262,-0.28625,-0.21024
16134,16295,c1ccc(N)c(c12)cc3c(n2)c(N)ncc3,OEPAEYDFEXXAND-UHFFFAOYSA-N,-2.438,220.32344,-15.66472,412.69103,5.23086,-868.37411,-0.22066,-0.13628,-868.38706,-0.21888,-0.13629,1109.633460464,-847.44191,-0.14732,-0.09853
16135,16296,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)nc(N)c3N,OGBGNDUUOYEOAJ-UHFFFAOYSA-N,-3.992,236.98354,-13.27314,436.74012,5.42823,-1165.82858,-0.22535,-0.1499,-1165.83791,-0.21992,-0.14503,1514.534641684,-967.53213,-0.22081,-0.13919
16136,16297,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,OHKQDVVWSWRENB-UHFFFAOYSA-N,-4.64,315.33786,-35.92497,543.29985,6.30274,-2441.15239,-0.25957,-0.1803,-2441.1876,-0.24934,-0.16525,3085.180001095,-967.53709,-0.21891,-0.13812
16137,16298,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,OHSPEHVSFOGRTO-UHFFFAOYSA-N,-2.937,285.92023,-52.43528,514.24753,6.06431,-1324.45743,-0.23565,-0.17024,-1324.50456,-0.2412,-0.1672,2305.226820456,-2441.16011,-0.26228,-0.18636
16138,16299,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,OHWKLERPLPGIKZ-UHFFFAOYSA-N,-0.752,227.35571,-39.34109,424.36774,5.32669,-736.81292,-0.1668,-0.09664,-736.85382,-0.18014,-0.11024,1099.752350365,-871.57399,-0.18438,-0.11046
16139,16300,Nc1cccc(c12)c(N)c3c(n2)cnc(N)c3N,OJCXAKCILJQYOG-UHFFFAOYSA-N,-3.697,230.36611,-30.00876,431.38198,5.38425,-736.83954,-0.15357,-0.09282,-736.8701,-0.16714,-0.10706,1099.847544218,-796.40899,-0.17876,-0.1227
16140,16301,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,OJHWEIMRBUPOPI-UHFFFAOYSA-N,-3.824,229.12094,-30.07114,425.13455,5.33298,-736.8432,-0.15511,-0.09209,-736.87019,-0.16675,-0.10606,1116.110276847,-868.39621,-0.21722,-0.13742
16141,16302,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cnc(F)c3F,OJSLHPWCRSCWMH-UHFFFAOYSA-N,-4.711,220.84734,-24.12412,412.3909,5.2284,-759.2937,-0.21682,-0.13716,-759.31372,-0.22183,-0.14433,1098.318593783,-1324.48096,-0.23485,-0.16711
16142,16303,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,OKUCEFMLEWJWRI-UHFFFAOYSA-N,-0.719,210.66535,-32.34692,399.11568,5.11945,-721.21972,-0.19358,-0.11584,-721.25156,-0.20203,-0.12589,986.025824601,-646.07655,-0.20079,-0.11968
16143,16304,Nc1c(N)cc(N)c(c12)cc3c(n2)cnc(N)c3N,OLUDVVNAEQNGAF-UHFFFAOYSA-N,-3.982,225.55555,-33.84904,420.96725,5.29878,-946.70972,-0.17974,-0.11422,-946.74355,-0.18628,-0.12189,1363.073859789,-967.52688,-0.21737,-0.13934
16144,16305,c1c(F)cc(F)c(c12)c(F)c3c(n2)cncc3F,OMPIJWOHGKEAJZ-UHFFFAOYSA-N,-4.063,302.36013,-54.94592,542.82154,6.29881,-1324.46094,-0.23368,-0.16016,-1324.51049,-0.2376,-0.16173,2186.685066391,-1021.88757,-0.17148,-0.1068
16145,16306,c1ccc(F)c(c12)c(F)c3c(n2)c(F)ncc3F,ONDAJMDTMPHTBI-UHFFFAOYSA-N,-4.028,237.02697,-40.94146,439.36655,5.44978,-792.12522,-0.14978,-0.09335,-792.16736,-0.16677,-0.10746,1235.352597194,-868.38424,-0.21684,-0.13957
16146,16307,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,ONRVJUYGRLGBOP-UHFFFAOYSA-N,-1.16,218.99192,-37.5792,409.68805,5.20621,-871.55054,-0.17978,-0.10188,-871.58972,-0.18892,-0.11468,1258.281494441,-871.56747,-0.1792,-0.10797
16147,16308,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)ncc3,OOHJGXBJZALGEE-UHFFFAOYSA-N,-2.958,252.11954,-42.13397,457.34964,5.59736,-902.74313,-0.13943,-0.07655,-902.78804,-0.15383,-0.09213,1517.002067724,-1066.68792,-0.22647,-0.14536
16148,16309,Oc1ccc(O)c(c12)cc3c(n2)cnc(c3)O,OOOCRYMUUAFMLY-UHFFFAOYSA-N,-3.271,428.9448,-45.77204,756.38994,8.05152,-4311.3372,-0.28398,-0.21208,-4311.38333,-0.26766,-0.19092,6285.257636405,-796.40449,-0.18783,-0.10774
16149,16310,Fc1cccc(c12)cc3c(n2)c(F)nc(F)c3,OQCHXPGGOUTMME-UHFFFAOYSA-N,-3.628,233.63805,-36.92599,433.49999,5.40163,-792.11871,-0.15557,-0.0928,-792.15732,-0.16527,-0.10805,1241.584789427,-1021.8996,-0.16854,-0.10293
16150,16311,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,OQDWBYBYTKTGQE-UHFFFAOYSA-N,-3.144,359.31786,-42.32043,626.85681,6.98847,-3064.53385,-0.27453,-0.20521,-3064.57566,-0.25801,-0.18682,4010.090719148,-947.71706,-0.22847,-0.15871
16151,16312,c1c(O)ccc(c12)cc3c(n2)cncc3,OQJRMNYMUSTVFS-UHFFFAOYSA-N,-3.02,237.13637,-36.41036,437.98771,5.43846,-792.12722,-0.15527,-0.09521,-792.1643,-0.16663,-0.11007,1227.926070577,-1324.49153,-0.2382,-0.16923
16152,16313,Fc1ccc(F)c(c12)c(F)c3c(n2)cncc3F,OQVKZLXGCMTLOQ-UHFFFAOYSA-N,-4.027,229.90279,-31.99468,428.326,5.35917,-736.82845,-0.15699,-0.09315,-736.8593,-0.16825,-0.10998,1098.484848386,-769.23914,-0.21791,-0.13117
16153,16314,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3O,OQVWTYOBBHQDJJ-UHFFFAOYSA-N,-2.996,236.67121,-12.74135,438.44944,5.44225,-1165.82945,-0.22854,-0.14838,-1165.83772,-0.22288,-0.14368,1505.633191379,-1512.88091,-0.23948,-0.1732
16154,16315,Fc1cccc(c12)cc3c(n2)cnc(F)c3F,ORFCTDABDAQGOP-UHFFFAOYSA-N,-3.63,227.42639,-14.57303,425.02291,5.33206,-967.53421,-0.2232,-0.14227,-967.54588,-0.21874,-0.1396,1224.789435926,-946.72162,-0.16713,-0.10567
16155,16316,c1c(O)ccc(c12)c(O)c3c(n2)cnc(O)c3O,ORGVGUPBBHOIKQ-UHFFFAOYSA-N,-2.948,225.93995,-14.94297,422.87955,5.31447,-967.52172,-0.22104,-0.14461,-967.53285,-0.21736,-0.14244,1225.702844429,-847.44682,-0.14429,-0.08813
16156,16317,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ncc3F,ORQPWUMSTXEGHC-UHFFFAOYSA-N,-4.449,225.20709,-13.94479,421.39622,5.3023,-967.53134,-0.22266,-0.14209,-967.5413,-0.21985,-0.14114,1231.467189223,-967.5339,-0.21761,-0.14108
16157,16318,c1cc(O)cc(c12)c(O)c3c(n2)c(O)ncc3,ORYMSQYNQLUHEG-UHFFFAOYSA-N,-3.397,475.57985,-48.74716,731.91927,7.8507,-5558.09515,-0.28802,-0.23587,-5558.14305,-0.27809,-0.21946,9525.412186984,-1165.84917,-0.22867,-0.14759
16158,16319,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,OSNXPRLUNGDVDS-UHFFFAOYSA-N,-3.007,229.66279,-43.3579,425.18622,5.3334,-1021.87958,-0.17163,-0.10317,-1021.92431,-0.17983,-0.11348,1525.125605868,-1066.67967,-0.22442,-0.14741
16159,16320,O=C(O)c1cccc(c12)cc3c(n2)cncc3C(=O)O,OSOGSYHTQIODLP-UHFFFAOYSA-N,-3.005,239.22375,-36.21012,444.47021,5.49166,-792.14216,-0.15123,-0.08547,-792.17953,-0.16718,-0.10122,1217.752039747,-769.23902,-0.21453,-0.13529
16160,16321,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cnc(c3)C(=O)O,OTTGPCXQOCKYTR-UHFFFAOYSA-N,-3.102,220.02523,-33.34462,412.11051,5.2261,-871.54377,-0.18781,-0.11457,-871.57741,-0.19358,-0.12203,1239.403934039,-4934.75591,-0.28377,-0.2287
16161,16322,c1cc(F)cc(c12)cc3c(n2)c(F)ncc3,OUEOEKYVMPHTGZ-UHFFFAOYSA-N,-3.646,315.63403,-35.04264,545.18838,6.31824,-2441.15279,-0.26272,-0.18061,-2441.18689,-0.2477,-0.16669,3085.568550585,-4934.77961,-0.2793,-0.21633
16162,16323,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,OURWMKZBVCGHOU-UHFFFAOYSA-N,-2.957,227.9685,-34.47787,427.20554,5.34998,-736.81889,-0.16108,-0.10247,-736.85449,-0.17351,-0.11585,1099.530407516,-847.44639,-0.15346,-0.09467
16163,16324,c1c(O)cc(O)c(c12)cc3c(n2)c(O)nc(O)c3O,OUSGICQRPPADBT-UHFFFAOYSA-N,-2.961,268.30569,-45.98014,485.03879,5.8246,-1136.06874,-0.22689,-0.14984,-1136.10976,-0.23521,-0.15495,1834.943354102,-946.7178,-0.18104,-0.1057
16164,16325,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)cnc(c3)N,OUWFLTARTXMOLH-UHFFFAOYSA-N,-3.927,207.95662,-27.18127,392.6529,5.06641,-721.22739,-0.19295,-0.11087,-721.25437,-0.19939,-0.12144,1013.758464135,-792.15713,-0.15529,-0.08452
16165,16326,c1ccc(F)c(c12)c(F)c3c(n2)cnc(F)c3F,OUXOHEFRLQJWEZ-UHFFFAOYSA-N,-4.026,334.57403,-72.43154,578.14669,6.58872,-1701.20797,-0.23484,-0.16259,-1701.27364,-0.24143,-0.1671,3265.562022153,-1512.87345,-0.23618,-0.1788
16166,16327,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3,OXLKOBZOJKEHHG-UHFFFAOYSA-N,-4.867,227.15188,-37.82899,419.85458,5.28965,-1021.87095,-0.16796,-0.11499,-1021.90908,-0.17723,-0.11949,1530.854766662,-1324.49768,-0.23675,-0.16992
16167,16328,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cnc(F)c3,OXZOMUWCKRTXMW-UHFFFAOYSA-N,-4.488,209.28523,-27.22516,396.8496,5.10085,-721.23325,-0.19035,-0.11667,-721.25874,-0.19887,-0.12471,998.842499651,-958.05532,-0.13756,-0.07506
16168,16329,c1ccc(F)c(c12)cc3c(n2)cnc(F)c3,OYDFUFDBSGZURN-UHFFFAOYSA-N,-3.709,309.67118,-31.30063,544.36484,6.31148,-2441.13449,-0.26585,-0.19384,-2441.16357,-0.25195,-0.17706,3108.702648026,-3064.56382,-0.26368,-0.19294
16169,16330,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,OZDXWOILJOXBPS-UHFFFAOYSA-N,-0.768,242.3186,-25.78249,445.4428,5.49965,-1194.32058,-0.22687,-0.1418,-1194.34288,-0.22584,-0.14384,1392.041142148,-736.82901,-0.17638,-0.10298
16170,16331,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,OZSYTIUNZCBMSS-UHFFFAOYSA-N,-0.759,295.13302,-55.47839,522.26332,6.1301,-1324.4638,-0.23009,-0.17072,-1324.51501,-0.24259,-0.16603,2248.594139206,-769.23455,-0.21486,-0.13124
16171,16332,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)ncc3N,PAQUPFLFQNCALB-UHFFFAOYSA-N,-3.982,347.64088,-39.00151,606.26639,6.81949,-3064.53493,-0.2546,-0.19164,-3064.57564,-0.25226,-0.17395,4126.158504398,-967.53561,-0.21864,-0.14131
16172,16333,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cncc3O,PARKFQHNANWIBR-UHFFFAOYSA-N,-2.753,215.938,-29.97185,404.68021,5.16512,-796.39904,-0.19046,-0.11643,-796.42811,-0.19663,-0.12294,1116.66425342,-847.44957,-0.14858,-0.08378
16173,16334,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)ncc3,PASOEIAHQPYNMA-UHFFFAOYSA-N,-3.682,246.50112,-28.33052,455.0225,5.57826,-1194.32242,-0.22907,-0.14298,-1194.34808,-0.22696,-0.14179,1343.751785444,-1165.83292,-0.22691,-0.14891
16174,16335,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,PCOCDUAZLYUASX-UHFFFAOYSA-N,-2.931,429.91705,-45.70673,709.84539,7.66954,-4311.34053,-0.2837,-0.22443,-4311.386,-0.27159,-0.20231,6434.138953876,-868.38825,-0.21644,-0.13684
16175,16336,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,PCQDIXNFDBZCCP-UHFFFAOYSA-N,-3.075,221.78141,-32.65433,415.72189,5.25573,-871.56377,-0.17951,-0.1164,-871.59534,-0.18694,-0.12248,1237.732629261,-868.38983,-0.22011,-0.13573
16176,16337,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,PDRUICBEKYTKSW-UHFFFAOYSA-N,-4.102,218.73046,-30.78503,411.81992,5.22371,-681.51443,-0.18728,-0.10419,-681.54487,-0.1949,-0.11666,981.815005077,-1165.84856,-0.22449,-0.14891
16177,16338,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,PEISGKPLICYSAH-UHFFFAOYSA-N,-0.862,222.30642,-36.53679,414.54774,5.2461,-946.70975,-0.17423,-0.11074,-946.74561,-0.18213,-0.11933,1392.283420091,-2441.18248,-0.25964,-0.17906
16178,16339,c1c(N)c(N)c(N)c(c12)cc3c(n2)cncc3,PEPJAYMJHNEMTL-UHFFFAOYSA-N,-3.198,259.09594,-43.69165,466.35448,5.67126,-958.0404,-0.13576,-0.07495,-958.08639,-0.15035,-0.0895,1667.335819002,-1324.48018,-0.23644,-0.16939
16179,16340,Fc1cccc(c12)cc3c(n2)c(F)ncc3,PEYUQAGPQFYCKX-UHFFFAOYSA-N,-3.504,391.82312,-41.36722,676.83285,7.39861,-3687.94632,-0.28484,-0.20987,-3687.98814,-0.26522,-0.18715,5094.768137701,-736.82968,-0.16648,-0.09648
16180,16341,Fc1cccc(c12)c(F)c3c(n2)cnc(F)c3F,PFFGJNCINUNQGF-UHFFFAOYSA-N,-4.033,221.00184,-33.89606,412.42845,5.2287,-871.55087,-0.1816,-0.1147,-871.58469,-0.18956,-0.12254,1246.624559606,-736.85626,-0.15357,-0.0929
16181,16342,Nc1cc(N)cc(c12)c(N)c3c(n2)cnc(N)c3N,PFUCLQBRDYBPHW-UHFFFAOYSA-N,-3.949,400.9828,-41.97214,678.86913,7.41533,-3687.95891,-0.28882,-0.21172,-3688.00126,-0.26679,-0.18647,4984.841396348,-736.85854,-0.15526,-0.0922
16182,16343,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cnc(F)c3F,PGVKMLXFUILKFK-UHFFFAOYSA-N,-4.805,223.55322,-28.9145,413.08617,5.2341,-736.82263,-0.16281,-0.09346,-736.85153,-0.17165,-0.10451,1133.431816472,-759.30741,-0.21641,-0.13679
16183,16344,Fc1ccc(F)c(c12)cc3c(n2)c(F)ncc3,PGWPACOTIGYOHS-UHFFFAOYSA-N,-3.681,252.76256,-44.23162,461.21834,5.62911,-902.7392,-0.13678,-0.07555,-902.78495,-0.15378,-0.0907,1504.058258605,-721.23291,-0.1932,-0.11556
16184,16345,Fc1cc(F)cc(c12)cc3c(n2)c(F)ncc3,PHBRIUZXUAARSV-UHFFFAOYSA-N,-3.737,213.23572,-16.04615,403.28308,5.15365,-769.21387,-0.21955,-0.13168,-769.22625,-0.22017,-0.13359,979.829652505,-946.72933,-0.17902,-0.11357
16185,16346,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,PHUGAMGQVALHHM-UHFFFAOYSA-N,-4.777,274.20598,-48.02143,499.08467,5.93987,-1136.07606,-0.23146,-0.16056,-1136.11991,-0.23705,-0.15495,1730.37935763,-1324.48685,-0.23372,-0.15948
16186,16347,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,PIGWAQYZLLIFCS-UHFFFAOYSA-N,-1.203,221.78402,-46.38589,417.35052,5.2691,-871.53611,-0.17763,-0.10706,-871.58589,-0.19129,-0.1207,1236.988462469,-792.14368,-0.14962,-0.09312
16187,16348,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,PIVFYOCTQKGUFA-UHFFFAOYSA-N,-3.066,227.02834,-32.31,419.06,5.28313,-736.82667,-0.14438,-0.09839,-736.85557,-0.15172,-0.10995,1123.650571938,-871.56676,-0.17935,-0.10156
16188,16349,c1c(N)c(N)cc(c12)cc3c(n2)cncc3N,PKJMAOHQPAKMJX-UHFFFAOYSA-N,-3.253,312.29773,-32.70339,540.45755,6.27941,-2441.13094,-0.26049,-0.19356,-2441.16252,-0.2512,-0.17718,3110.054302217,-902.7627,-0.1391,-0.07635
16189,16350,c1c(N)ccc(c12)cc3c(n2)c(N)nc(c3)N,PLQGOORZMHKZFJ-UHFFFAOYSA-N,-3.176,229.4861,-39.81578,424.13722,5.3248,-1021.87948,-0.17118,-0.10489,-1021.91998,-0.1792,-0.11419,1528.475806828,-4311.3864,-0.28319,-0.21
16190,16351,Nc1cccc(c12)cc3c(n2)c(N)nc(c3)N,PNDIOEPAJIKRIW-UHFFFAOYSA-N,-3.361,278.84243,-26.80557,499.50979,5.94336,-1817.74157,-0.24283,-0.16192,-1817.76548,-0.23749,-0.15224,2142.239721776,-792.13803,-0.15515,-0.09258
16191,16352,c1cccc(c12)c(C(=O)O)c3c(n2)cncc3,PNGBOUARKRIMIL-UHFFFAOYSA-N,-2.975,354.29596,-41.10231,601.12201,6.77727,-3064.529,-0.25826,-0.18642,-3064.56863,-0.25346,-0.17312,4029.799263107,-3064.56907,-0.27411,-0.20378
16192,16353,c1cc(O)cc(c12)cc3c(n2)cncc3O,PNOQHLMVSREJKC-UHFFFAOYSA-N,-3.145,241.38077,-33.08423,440.92001,5.46253,-847.42531,-0.14585,-0.08447,-847.45906,-0.15625,-0.0986,1390.701482702,-792.1461,-0.15491,-0.09511
16193,16354,Oc1c(O)c(O)cc(c12)cc3c(n2)cnc(O)c3O,PNRDVFXCMLTYJF-UHFFFAOYSA-N,-2.889,403.75072,-51.41261,709.22224,7.66443,-3687.94828,-0.27505,-0.20547,-3688.00037,-0.26367,-0.18262,5061.00919505,-736.84524,-0.15694,-0.0933
16194,16355,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,POGHPDODHSTWKM-UHFFFAOYSA-N,-3.129,361.13577,-41.43896,606.69105,6.82298,-3064.53821,-0.27886,-0.20628,-3064.57935,-0.26187,-0.18566,4038.595745791,-1165.84796,-0.22772,-0.14757
16195,16356,c1c(N)cc(N)c(c12)cc3c(n2)c(N)ncc3N,POQMHRRJQOWXMM-UHFFFAOYSA-N,-3.685,224.22198,-42.75366,418.33476,5.27718,-946.70729,-0.17843,-0.09738,-946.75216,-0.18908,-0.11088,1386.60532279,-967.55176,-0.22255,-0.14155
16196,16357,c1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3,POZGWUWKFPTYLD-UHFFFAOYSA-N,-2.971,223.37659,-14.15943,416.43978,5.26162,-967.51693,-0.2238,-0.13912,-967.52638,-0.2229,-0.13841,1238.60447677,-967.53808,-0.22036,-0.14398
16197,16358,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)nc(N)c3N,PPGYENTYSUFKOQ-UHFFFAOYSA-N,-4.043,392.6542,-51.77094,657.56528,7.24049,-3687.94302,-0.26546,-0.20309,-3687.99652,-0.26279,-0.18562,5162.679619201,-967.54662,-0.22202,-0.14154
16198,16359,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,PPMHXLRQUBOXQB-UHFFFAOYSA-N,-0.671,232.9915,-13.40174,432.65648,5.39471,-1066.68036,-0.22506,-0.14745,-1066.69004,-0.22021,-0.14298,1360.60736801,-5558.15357,-0.28735,-0.23392
16199,16360,c1cc(N)c(N)c(c12)c(N)c3c(n2)cnc(c3)N,PPNROBNPPBYKOJ-UHFFFAOYSA-N,-3.7,220.78093,-29.95344,413.55495,5.23795,-871.55643,-0.18586,-0.11775,-871.58548,-0.1905,-0.12354,1228.18280879,-1021.89834,-0.17103,-0.10261
16200,16361,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,PPWULZJTICDKLN-UHFFFAOYSA-N,-0.992,222.13786,-46.42166,412.8767,5.23238,-946.70418,-0.17193,-0.11214,-946.75501,-0.18813,-0.11555,1393.501178254,-792.16077,-0.15122,-0.08549
16201,16362,Nc1cc(N)cc(c12)cc3c(n2)cnc(N)c3N,PQPULQLJZHJENK-UHFFFAOYSA-N,-3.689,219.76905,-29.55021,410.17683,5.21023,-871.54061,-0.1786,-0.11677,-871.57021,-0.18309,-0.12415,1249.814869271,-871.56013,-0.1872,-0.11399
16202,16363,Nc1cc(N)cc(c12)cc3c(n2)cnc(c3)N,PQSIBSYJPCKRTP-UHFFFAOYSA-N,-3.219,212.56535,-28.39989,399.03879,5.11882,-796.39694,-0.18803,-0.11184,-796.42569,-0.19525,-0.1185,1140.650070076,-2441.18171,-0.26251,-0.17943
16203,16364,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,PQXWIRHWFSEBSW-UHFFFAOYSA-N,-4.85,242.25605,-37.58506,442.48627,5.47538,-847.43284,-0.14773,-0.07564,-847.47256,-0.16372,-0.09,1384.826379921,-736.83639,-0.16074,-0.10241
16204,16365,Fc1cc(F)cc(c12)cc3c(n2)c(F)nc(F)c3,PREZJPAXROODMW-UHFFFAOYSA-N,-4.164,243.23316,-37.85951,444.65357,5.49317,-847.44582,-0.14366,-0.07819,-847.48436,-0.15663,-0.09329,1386.118740661,-1136.09055,-0.22738,-0.14921
16205,16366,Fc1cc(F)c(F)c(c12)cc3c(n2)cnc(F)c3,PSGDOVKXNFKQMM-UHFFFAOYSA-N,-4.104,366.49132,-44.28028,641.48394,7.10851,-3064.55562,-0.27443,-0.19791,-3064.59986,-0.26073,-0.17658,3901.451502686,-721.24101,-0.19263,-0.11054
16206,16367,Fc1cc(F)cc(c12)c(F)c3c(n2)cnc(F)c3,PSKVRIFBVRFIKK-UHFFFAOYSA-N,-4.143,246.34243,-36.92623,450.76491,5.54332,-847.43925,-0.149,-0.09417,-847.47574,-0.1607,-0.107,1367.980443238,-1701.23804,-0.23434,-0.16202
16207,16368,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,PSPPEMFGOHTYFS-UHFFFAOYSA-N,-0.764,297.2034,-55.81592,530.46745,6.19743,-1324.47287,-0.23687,-0.17498,-1324.52332,-0.24545,-0.16806,2194.563149103,-1021.89069,-0.16745,-0.1142
16208,16369,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)nc(O)c3O,PSSVFJANRZGSJR-UHFFFAOYSA-N,-3.007,242.0219,-37.37072,443.5066,5.48376,-847.42966,-0.15111,-0.08927,-847.46868,-0.16318,-0.10212,1377.68123162,-721.24725,-0.18998,-0.11631
16209,16370,c1c(N)c(N)cc(c12)cc3c(n2)c(N)nc(c3)N,PSWCFVLCJSAYOA-UHFFFAOYSA-N,-3.612,213.93824,-15.47523,405.75264,5.17392,-769.22699,-0.21631,-0.13511,-769.23921,-0.21685,-0.13595,973.02249288,-2441.16278,-0.26483,-0.19257
16210,16371,Oc1c(O)c(O)cc(c12)cc3c(n2)cncc3O,PTCCCWXEDCYMNW-UHFFFAOYSA-N,-2.977,243.79168,-37.60975,447.3319,5.51515,-847.43803,-0.14211,-0.08278,-847.47781,-0.15734,-0.09627,1375.660469524,-1194.33782,-0.22642,-0.14137
16211,16372,O=S(=O)(O)c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,PTEFKYUAVSKYBE-UHFFFAOYSA-N,-1.203,212.19262,-15.55138,401.02343,5.13511,-769.21237,-0.21674,-0.13318,-769.2236,-0.21768,-0.13594,990.37230608,-1324.48857,-0.23106,-0.16984
16212,16373,c1c(N)ccc(c12)cc3c(n2)cnc(N)c3N,PTRXQJCHPAGISM-UHFFFAOYSA-N,-3.203,224.72473,-14.10462,419.92332,5.29021,-967.52892,-0.22534,-0.13804,-967.53908,-0.22365,-0.13721,1236.002820432,-3064.56974,-0.25481,-0.19016
16213,16374,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,PUAYGUTXGHLDSC-UHFFFAOYSA-N,-3.002,230.41426,-12.90048,428.6539,5.36186,-1066.68114,-0.22369,-0.14454,-1066.68969,-0.22101,-0.14148,1375.931072246,-796.41453,-0.19005,-0.11587
16214,16375,c1ccc(O)c(c12)c(O)c3c(n2)cncc3,PUGDJEAHWOICRA-UHFFFAOYSA-N,-3.121,228.45577,-13.67929,423.98957,5.32358,-1066.66414,-0.22193,-0.14579,-1066.67319,-0.21887,-0.14308,1384.066365838,-1194.3387,-0.22856,-0.14251
16215,16376,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,PUIGXYJUVNLQFG-UHFFFAOYSA-N,-2.187,228.61296,-32.85474,426.27733,5.34236,-736.83299,-0.16711,-0.09367,-736.86539,-0.18224,-0.10586,1103.680256609,-4311.38864,-0.28306,-0.22245
16216,16377,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)cnc(O)c3O,PUJKRIXIPKABIW-UHFFFAOYSA-N,-3.016,295.5665,-56.11861,529.27597,6.18765,-1324.45999,-0.23357,-0.1675,-1324.51022,-0.24183,-0.16522,2179.277735853,-871.5816,-0.17907,-0.11577
16217,16378,c1cccc(c12)c(O)c3c(n2)cnc(c3)O,PUVWAHNSGGYDNE-UHFFFAOYSA-N,-3.242,248.91705,-34.4407,458.80199,5.60928,-947.69609,-0.22742,-0.14689,-947.72391,-0.22986,-0.15104,1389.70955752,-681.53079,-0.18699,-0.10401
16218,16379,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,PVCOGXOQGIRCDJ-UHFFFAOYSA-N,-1.255,216.97504,-14.51172,406.93701,5.18364,-868.36763,-0.21923,-0.13556,-868.37751,-0.22014,-0.13702,1118.889105878,-946.72798,-0.17374,-0.1103
16219,16380,c1cccc(c12)cc3c(n2)cncc3S(=O)(=O)O,PVPHQHQLSBEZHJ-UHFFFAOYSA-N,-2.693,225.67995,-14.21815,422.63293,5.31245,-967.51567,-0.22078,-0.14463,-967.52642,-0.21845,-0.14199,1228.548852116,-958.06035,-0.13562,-0.07498
16220,16381,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,PYLLHTDKARXOPW-UHFFFAOYSA-N,-3.196,213.63363,-15.52022,404.12666,5.16057,-769.22244,-0.21451,-0.13505,-769.23527,-0.21457,-0.13698,985.675706093,-3687.98939,-0.28416,-0.20799
16221,16382,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,PYQVJPQZUSFECJ-UHFFFAOYSA-N,-1.084,379.09102,-40.61288,631.55714,7.02705,-3687.91489,-0.27397,-0.2125,-3687.95551,-0.25769,-0.19552,5385.406613195,-871.56792,-0.18112,-0.1142
16222,16383,Oc1cc(O)cc(c12)cc3c(n2)c(O)ncc3,PZMGFSGHJATIEB-UHFFFAOYSA-N,-3.044,274.18902,-47.46039,492.007,5.88179,-1136.08131,-0.22721,-0.16216,-1136.12601,-0.23738,-0.156,1806.78760211,-3688.002,-0.28831,-0.20976
16223,16384,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3,PZVSCTXKZSHOMA-UHFFFAOYSA-N,-3.334,225.69976,-35.34602,418.59137,5.27928,-946.70858,-0.17494,-0.11063,-946.74412,-0.1819,-0.11943,1382.828296209,-736.83805,-0.16268,-0.0932
16224,16385,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,QALBPQDUKGVPNB-UHFFFAOYSA-N,-0.754,378.74088,-36.14298,655.26985,7.22165,-3687.94358,-0.2777,-0.21556,-3687.97824,-0.26491,-0.19752,5349.315118758,-902.75897,-0.13668,-0.07544
16225,16386,Oc1c(O)ccc(c12)cc3c(n2)c(O)nc(c3)O,QBDBAZTYMVHFOW-UHFFFAOYSA-N,-2.952,442.62922,-45.20217,698.42801,7.57584,-4934.72706,-0.29823,-0.23673,-4934.77194,-0.28043,-0.21498,7983.303316584,-769.22664,-0.21906,-0.13121
16226,16387,c1c(N)c(N)cc(c12)cc3c(n2)cncc3,QBUSJUJEPHXTTP-UHFFFAOYSA-N,-2.388,217.35408,-36.07669,411.82967,5.22379,-796.39733,-0.1859,-0.11107,-796.43312,-0.1956,-0.12159,1099.688831251,-1136.09928,-0.23184,-0.1597
16227,16388,c1cc(O)c(O)c(c12)c(O)c3c(n2)cnc(O)c3O,QCNKZTUPWVHWNT-UHFFFAOYSA-N,-2.756,231.67658,-44.13151,428.92781,5.36411,-1021.86793,-0.16591,-0.11015,-1021.91379,-0.17619,-0.12109,1511.917748212,-871.5547,-0.17717,-0.10654
16228,16389,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,QDTSEJFVWDKGDV-UHFFFAOYSA-N,-4.13,223.78364,-29.97497,417.12564,5.26725,-736.8197,-0.16615,-0.09973,-736.85042,-0.17501,-0.11026,1128.48242251,-736.84124,-0.14439,-0.09831
16229,16390,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,QEBUCJNOWICLMU-UHFFFAOYSA-N,-0.766,224.86538,-14.59778,419.74126,5.28872,-967.50062,-0.22276,-0.14148,-967.51113,-0.22058,-0.14035,1242.800032497,-2441.15925,-0.2607,-0.19244
16230,16391,Oc1c(O)ccc(c12)cc3c(n2)c(O)ncc3O,QEHRCOIPKFIUKJ-UHFFFAOYSA-N,-3.018,229.88183,-14.28668,424.11522,5.32462,-1066.66941,-0.22321,-0.14336,-1066.67995,-0.22022,-0.14121,1388.463171781,-1021.89934,-0.17064,-0.1044
16231,16392,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,QEOCFNGYDAILRX-UHFFFAOYSA-N,-0.814,242.19705,-32.88563,441.73861,5.46925,-847.44237,-0.1461,-0.08314,-847.47782,-0.1577,-0.09609,1393.322841509,-1817.76539,-0.24366,-0.16095
16232,16393,Nc1cccc(c12)c(N)c3c(n2)cncc3N,QFHWVMHIWXOJOY-UHFFFAOYSA-N,-3.394,296.55371,-55.99223,527.79957,6.17553,-1324.47275,-0.23777,-0.17136,-1324.5237,-0.2444,-0.16423,2192.067761975,-3064.5641,-0.25885,-0.18507
16233,16394,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)nc(N)c3N,QFTDUSJHWJYHKR-UHFFFAOYSA-N,-4.004,237.05642,-12.66018,437.07936,5.43101,-1165.83049,-0.22669,-0.149,-1165.83894,-0.22152,-0.14411,1515.027358319,-847.44381,-0.14576,-0.0845
16234,16395,c1c(F)c(F)cc(c12)cc3c(n2)cncc3,QGISPAAGYDCOLU-UHFFFAOYSA-N,-3.799,235.6031,-38.11066,434.15427,5.407,-792.11816,-0.16097,-0.09531,-792.15769,-0.17189,-0.10815,1234.534241314,-3687.9913,-0.27467,-0.20372
16235,16396,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cnc(c3)C(=O)O,QGLSASJVXGVTBB-UHFFFAOYSA-N,-2.875,397.15156,-47.64316,675.10906,7.38447,-3687.9263,-0.28309,-0.2161,-3687.97587,-0.26351,-0.19647,5191.092673441,-3064.57362,-0.27751,-0.20474
16236,16397,c1c(O)cc(O)c(c12)cc3c(n2)c(O)ncc3O,QGMGUMTXBNLTRO-UHFFFAOYSA-N,-2.964,240.56917,-38.5571,441.95914,5.47106,-847.4182,-0.1528,-0.08896,-847.45879,-0.16295,-0.1027,1383.476379066,-946.72647,-0.1779,-0.09696
16237,16398,Nc1ccc(N)c(c12)cc3c(n2)c(N)ncc3,QHDYRNSTUMQNBB-UHFFFAOYSA-N,-3.409,243.44067,-33.94164,442.53344,5.47577,-947.69053,-0.22814,-0.16082,-947.72049,-0.23307,-0.15596,1448.773666139,-967.53243,-0.22317,-0.13855
16238,16399,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,QHPOVTCNFMGSDK-UHFFFAOYSA-N,-1.26,224.96936,-14.08544,418.48284,5.27839,-967.52969,-0.22356,-0.13878,-967.54015,-0.22131,-0.13837,1245.815216804,-3687.98634,-0.26558,-0.20141
16239,16400,Oc1c(O)ccc(c12)c(O)c3c(n2)c(O)nc(O)c3O,QHZBKHLDPAGFSX-UHFFFAOYSA-N,-3.011,306.29803,-60.56976,552.35902,6.37708,-1512.83552,-0.23871,-0.17544,-1512.88994,-0.2461,-0.17273,2786.348051879,-1066.69879,-0.22432,-0.14676
16240,16401,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3,QIFGAVIMXCZMSH-UHFFFAOYSA-N,-1.352,235.05517,-42.30879,435.50573,5.41809,-792.11189,-0.16956,-0.09859,-792.1561,-0.17887,-0.11206,1233.292479674,-871.57266,-0.18534,-0.11724
16241,16402,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3S(=O)(=O)O,QIOHYMXGTFZJGG-UHFFFAOYSA-N,-0.972,312.49172,-62.23239,541.30449,6.28636,-1512.8372,-0.23934,-0.1768,-1512.89475,-0.24579,-0.17316,2745.920081346,-946.72336,-0.17154,-0.11137
16242,16403,Nc1ccc(N)c(c12)c(N)c3c(n2)cnc(N)c3N,QJXOERLFHQOTHX-UHFFFAOYSA-N,-4.146,224.24578,-36.99896,417.56859,5.27089,-946.71104,-0.18154,-0.11345,-946.7482,-0.18767,-0.11956,1371.143783468,-871.55708,-0.17799,-0.11619
16243,16404,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,QKDOLDFPSKQBIL-UHFFFAOYSA-N,-0.727,227.22906,-32.25525,419.47387,5.28652,-736.82536,-0.14704,-0.0988,-736.85471,-0.15945,-0.11018,1123.893189476,-796.41327,-0.18745,-0.11134
16244,16405,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,QLKPJJKAFWAGBS-UHFFFAOYSA-N,-0.861,226.02323,-14.72455,422.82425,5.31402,-967.52568,-0.22443,-0.1408,-967.53663,-0.2228,-0.13834,1223.716491124,-847.45093,-0.14759,-0.07546
16245,16406,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3,QMEBXCWFWQYACN-UHFFFAOYSA-N,-2.745,209.71335,-18.55624,396.94275,5.10162,-626.22879,-0.18276,-0.11133,-626.24407,-0.19259,-0.11884,885.05329607,-847.46329,-0.14356,-0.07805
16246,16407,c1c(F)c(F)cc(c12)c(F)c3c(n2)cncc3F,QMMFXZGHCPHRRT-UHFFFAOYSA-N,-4.136,369.90905,-52.26856,638.93642,7.08761,-3064.54105,-0.2696,-0.19576,-3064.59423,-0.26147,-0.17774,3932.656390896,-3064.59094,-0.27458,-0.19638
16247,16408,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,QMNPRPUKEMVOPJ-UHFFFAOYSA-N,-0.838,231.74239,-40.86828,430.40817,5.37626,-1021.87352,-0.1696,-0.10934,-1021.91523,-0.17798,-0.11845,1506.418377853,-847.45829,-0.14874,-0.09393
16248,16409,Fc1cc(F)cc(c12)cc3c(n2)c(F)nc(F)c3F,QMNYZVFWQFJNCT-UHFFFAOYSA-N,-4.332,428.83028,-48.50395,723.66668,7.78297,-4311.32942,-0.27741,-0.21165,-4311.3786,-0.26916,-0.19102,6390.914016387,-1324.49775,-0.23751,-0.17396
16249,16410,Oc1c(O)c(O)cc(c12)cc3c(n2)cnc(c3)O,QMPCUXAAQKIZBH-UHFFFAOYSA-N,-2.983,260.16048,-46.52152,469.01237,5.69308,-958.04366,-0.13879,-0.07541,-958.09202,-0.15376,-0.09038,1655.208073952,-847.44852,-0.15094,-0.08899
16250,16411,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ncc3O,QMTLTFNQDYUXQE-UHFFFAOYSA-N,-2.722,221.94947,-33.95599,412.50616,5.22934,-946.71354,-0.1691,-0.11763,-946.74726,-0.17957,-0.12156,1399.924639696,-769.2399,-0.2159,-0.13468
16251,16412,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)cncc3,QNCQGHVXPRUQAZ-UHFFFAOYSA-N,-2.966,385.79788,-41.96999,654.63528,7.21644,-3687.95352,-0.28307,-0.21437,-3687.99452,-0.26775,-0.19376,5221.985461828,-847.45631,-0.14193,-0.08267
16252,16413,c1cccc(c12)c(O)c3c(n2)c(O)ncc3O,QNEGENAKCFWHSV-UHFFFAOYSA-N,-3.146,251.24079,-41.53903,455.56396,5.58271,-902.74217,-0.13969,-0.07939,-902.78417,-0.15328,-0.09331,1520.325279588,-769.22536,-0.21623,-0.13275
16253,16414,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ncc3N,QNFCILXPLDIIPD-UHFFFAOYSA-N,-4.03,225.25683,-37.86065,420.09264,5.2916,-736.81812,-0.17349,-0.09492,-736.85835,-0.18306,-0.10802,1111.477052384,-967.54447,-0.22475,-0.13747
16254,16415,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,QNJNVHODWYDHOB-UHFFFAOYSA-N,-4.039,323.21833,-65.5074,573.71625,6.55236,-1512.842,-0.23535,-0.17338,-1512.90178,-0.24405,-0.16942,2631.107982478,-1066.69878,-0.22297,-0.14394
16255,16416,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,QOMNTLAQLKOKDI-UHFFFAOYSA-N,-0.738,234.59235,-44.12308,432.50656,5.39348,-1097.03714,-0.16753,-0.10064,-1097.08267,-0.1757,-0.11133,1667.349008626,-1066.68268,-0.22118,-0.14512
16256,16417,Nc1c(N)ccc(c12)cc3c(n2)c(N)nc(N)c3N,QOVSASZECDTYPE-UHFFFAOYSA-N,-4.02,224.78666,-14.54394,419.63037,5.28781,-967.51133,-0.22164,-0.1437,-967.52145,-0.21942,-0.14269,1238.05536367,-736.84997,-0.167,-0.09351
16257,16418,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,QPLIZPRPEJEMNO-UHFFFAOYSA-N,-3.066,329.05108,-71.78751,573.45849,6.55024,-1701.22029,-0.24037,-0.17836,-1701.28505,-0.2483,-0.17478,3270.219718237,-1324.48567,-0.23367,-0.1666
16258,16419,Nc1c(N)ccc(c12)c(N)c3c(n2)cnc(N)c3N,QPSVUCAJYYIJDM-UHFFFAOYSA-N,-4.057,219.51783,-34.15584,411.71921,5.22288,-871.5578,-0.17528,-0.10377,-871.59239,-0.18395,-0.11634,1264.252846628,-947.71439,-0.22687,-0.14642
16259,16420,c1c(F)ccc(c12)cc3c(n2)cnc(F)c3,QPURFIUUDAPTKB-UHFFFAOYSA-N,-3.681,205.47011,-25.39073,391.45523,5.05658,-646.06415,-0.20208,-0.11985,-646.08745,-0.2074,-0.12805,871.11597293,-868.3826,-0.21858,-0.13498
16260,16421,c1c(N)ccc(c12)c(N)c3c(n2)c(N)nc(N)c3N,QQBQQDARZRIRQS-UHFFFAOYSA-N,-3.941,212.48019,-15.21922,401.39498,5.13816,-769.22528,-0.21591,-0.13251,-769.23717,-0.21713,-0.13551,996.702570119,-967.53352,-0.22016,-0.14399
16261,16422,c1cc(F)c(F)c(c12)cc3c(n2)cncc3,QRGBWTGDUVTFDZ-UHFFFAOYSA-N,-3.842,245.99079,-33.90016,448.68818,5.52628,-947.69125,-0.22383,-0.14218,-947.71947,-0.23078,-0.14887,1429.384239466,-769.23577,-0.21411,-0.13461
16262,16423,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)ncc3,QRLOMQOMAKLJOU-UHFFFAOYSA-N,-4.143,228.97363,-14.14694,424.6723,5.32919,-1066.67271,-0.22417,-0.14363,-1066.68265,-0.22205,-0.14142,1384.651939768,-3687.95578,-0.27303,-0.211
16263,16424,c1cc(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3F,QROLICUUGBPIFF-UHFFFAOYSA-N,-4.355,226.27386,-14.77358,421.34151,5.30185,-967.525,-0.22323,-0.14202,-967.53624,-0.22059,-0.13993,1233.869623472,-1136.1038,-0.22818,-0.16138
16264,16425,c1cc(F)c(F)c(c12)c(F)c3c(n2)cnc(F)c3F,QRZCMUKXAMTZLK-UHFFFAOYSA-N,-4.326,232.3109,-14.38386,429.63157,5.36989,-1066.66646,-0.22674,-0.14542,-1066.67727,-0.22292,-0.14126,1364.636690391,-946.72729,-0.17431,-0.11
16265,16426,c1c(N)c(N)cc(c12)cc3c(n2)c(N)ncc3,QSCJAQXQDYSEDQ-UHFFFAOYSA-N,-3.222,341.62107,-74.11786,585.79379,6.65148,-1701.23523,-0.23593,-0.17699,-1701.30335,-0.25218,-0.17436,3184.642513124,-3687.98548,-0.27726,-0.21371
16266,16427,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,QSMSICACKPDHLF-UHFFFAOYSA-N,-3.04,221.28723,-31.06337,413.43228,5.23694,-871.5597,-0.17824,-0.11598,-871.59038,-0.18503,-0.12396,1250.916349276,-4934.7796,-0.29716,-0.23475
16267,16428,c1cc(C(=O)O)cc(c12)cc3c(n2)cncc3C(=O)O,QTILDPMBEOWMLN-UHFFFAOYSA-N,-3.259,230.24936,-48.28288,429.02921,5.36494,-1021.87091,-0.16942,-0.09656,-1021.92179,-0.18054,-0.11028,1510.907306551,-796.41459,-0.18551,-0.11067
16268,16429,c1cc(F)cc(c12)c(F)c3c(n2)cncc3F,QTTHLYQVYZALGV-UHFFFAOYSA-N,-3.743,233.75689,-38.57183,433.49474,5.40159,-792.12002,-0.15632,-0.09122,-792.16022,-0.16747,-0.10515,1241.520667416,-1021.88754,-0.1654,-0.10966
16269,16430,Fc1c(F)ccc(c12)cc3c(n2)cnc(F)c3F,QTTZQHGVRABXRC-UHFFFAOYSA-N,-4.093,253.18103,-44.59292,458.04701,5.60309,-902.72829,-0.15177,-0.09249,-902.77381,-0.16592,-0.10464,1511.479796022,-736.83633,-0.1657,-0.09951
16270,16431,Fc1cccc(c12)cc3c(n2)cnc(F)c3,QTYDIPFKQRIBFA-UHFFFAOYSA-N,-3.684,203.34271,-22.57435,386.03062,5.01206,-646.06579,-0.20205,-0.1177,-646.08702,-0.20848,-0.12506,891.083800474,-967.51682,-0.22204,-0.14084
16271,16432,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,QUWFXZFYCXFVLG-UHFFFAOYSA-N,-0.82,336.03523,-71.72727,583.17482,6.62998,-1701.22805,-0.23967,-0.17738,-1701.29378,-0.24975,-0.1754,3227.348220156,-1066.68734,-0.22246,-0.14263
16272,16433,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,QVPGDQCOBRYCEJ-UHFFFAOYSA-N,-2.877,218.16474,-36.08506,406.58154,5.18072,-871.54908,-0.18247,-0.11013,-871.58614,-0.19068,-0.11807,1255.708589868,-847.46025,-0.14581,-0.08292
16273,16434,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)ncc3,QVXDXAIZFOKSBW-UHFFFAOYSA-N,-2.954,307.91096,-61.96131,539.21253,6.26919,-1512.83521,-0.23621,-0.17625,-1512.89188,-0.24777,-0.1744,2790.99623798,-1324.49677,-0.23841,-0.17049
16274,16435,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,QXAYESYEBIHUTR-UHFFFAOYSA-N,-0.759,244.44027,-41.60513,449.06054,5.52934,-847.44346,-0.14197,-0.07608,-847.48697,-0.15824,-0.09196,1370.920056415,-1165.84901,-0.22586,-0.14822
16275,16436,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,QYBNLGHVDIXRIM-UHFFFAOYSA-N,-0.679,274.15571,-46.01823,498.79314,5.93748,-1136.07693,-0.23052,-0.15058,-1136.11781,-0.23358,-0.15346,1764.678455369,-792.13641,-0.16064,-0.09513
16276,16437,c1cc(O)cc(c12)cc3c(n2)c(O)nc(c3)O,QYEOSYZKJLICAK-UHFFFAOYSA-N,-3.034,339.82495,-75.11168,587.19561,6.66298,-1701.22943,-0.24129,-0.17564,-1701.29986,-0.25054,-0.17277,3181.830083052,-3687.96841,-0.2823,-0.21425
16277,16438,Oc1cc(O)c(O)c(c12)cc3c(n2)c(O)nc(O)c3O,QYIXNQGOBVFAAA-UHFFFAOYSA-N,-2.962,322.7349,-31.12285,553.90431,6.38977,-2441.13792,-0.26357,-0.18598,-2441.16814,-0.24141,-0.17083,3079.598250824,-847.43755,-0.15242,-0.08877
16278,16439,c1cccc(c12)c(N)c3c(n2)cnc(N)c3N,QYPBBNMJJAPYLF-UHFFFAOYSA-N,-3.361,431.89618,-50.69634,697.87405,7.57129,-4311.3287,-0.28876,-0.22458,-4311.37958,-0.27184,-0.20161,6404.444805974,-947.70739,-0.22938,-0.16009
16279,16440,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)cncc3,QYYARAZFLRENAM-UHFFFAOYSA-N,-4.095,231.92792,-13.15136,429.58276,5.36949,-1066.6778,-0.22213,-0.14886,-1066.68707,-0.21768,-0.14506,1373.869960806,-967.54537,-0.22291,-0.13819
16280,16441,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ncc3,RAWKBEDCFGSIFV-UHFFFAOYSA-N,-4.319,219.41359,-15.7128,412.20595,5.22688,-868.35648,-0.2212,-0.13614,-868.36891,-0.22015,-0.13649,1109.164732976,-1512.86125,-0.23935,-0.17451
16281,16442,Nc1cccc(c12)c(N)c3c(n2)c(N)nc(N)c3N,RBDYALSZCQJTKB-UHFFFAOYSA-N,-4.161,219.34796,-37.24892,408.8806,5.19959,-871.55731,-0.18457,-0.10958,-871.595,-0.19249,-0.11708,1253.852991118,-792.1299,-0.1691,-0.09821
16282,16443,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,RBXDFMYXCKNAOV-UHFFFAOYSA-N,-3.059,243.76107,-39.28416,445.9332,5.50367,-847.41661,-0.16309,-0.0983,-847.45769,-0.17172,-0.11005,1373.231654781,-1512.86344,-0.23973,-0.17594
16283,16444,Fc1cc(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3F,RCCYCCNTIBDAJS-UHFFFAOYSA-N,-4.7,243.31757,-38.5141,446.6535,5.50958,-847.44093,-0.14561,-0.07935,-847.48047,-0.15848,-0.09461,1376.200095895,-946.73072,-0.18082,-0.11264
16284,16445,Nc1c(N)c(N)cc(c12)cc3c(n2)cncc3N,RCGXBYJNCDXKGR-UHFFFAOYSA-N,-3.714,221.23235,-39.85749,415.46026,5.25359,-871.54695,-0.18387,-0.10546,-871.58737,-0.19301,-0.11811,1237.942840543,-736.8404,-0.14695,-0.09862
16285,16446,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,RCWNBAMQQHLYET-UHFFFAOYSA-N,-0.809,250.43017,-37.73231,456.1851,5.58781,-902.73463,-0.1406,-0.07952,-902.77469,-0.15356,-0.09373,1523.126163457,-967.54097,-0.2239,-0.14026
16286,16447,c1cc(N)c(N)c(c12)c(N)c3c(n2)cnc(N)c3N,RDCLFZQMUYSWDZ-UHFFFAOYSA-N,-4.069,236.15281,-36.76165,436.0677,5.42271,-792.12936,-0.16415,-0.09268,-792.16591,-0.17562,-0.10495,1235.538486124,-626.24134,-0.18258,-0.11113
16287,16448,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cncc3,RDUHGKWDZGXPTP-UHFFFAOYSA-N,-3.01,234.38905,-33.33374,432.64873,5.39465,-792.14186,-0.1504,-0.08263,-792.17584,-0.16315,-0.09634,1252.143103391,-3064.57654,-0.26978,-0.19428
16288,16449,Fc1cc(F)cc(c12)c(F)c3c(n2)c(F)ncc3,RDZOLQFWUREQJP-UHFFFAOYSA-N,-4.071,247.92606,-11.87376,451.59907,5.55017,-1364.11216,-0.23093,-0.15669,-1364.11932,-0.22307,-0.14853,1815.695457832,-1021.89429,-0.16899,-0.10865
16289,16450,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,REAMHYSACPPMRJ-UHFFFAOYSA-N,-2.734,235.6525,-12.8278,435.91852,5.42148,-1165.82817,-0.22532,-0.14943,-1165.83657,-0.22117,-0.14471,1518.283292891,-4311.37722,-0.27692,-0.20967
16290,16451,c1c(N)c(N)c(N)c(c12)cc3c(n2)cncc3N,REQKCCMMXZDGFA-UHFFFAOYSA-N,-3.658,274.43411,-45.60138,499.13073,5.94025,-1136.07878,-0.23139,-0.15577,-1136.11859,-0.23518,-0.15835,1763.002086559,-958.06464,-0.1385,-0.07509
16291,16452,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,REVAQWUKMHLJAJ-UHFFFAOYSA-N,-2.942,233.70585,-29.20446,431.50913,5.3853,-792.13574,-0.14899,-0.08995,-792.16586,-0.15998,-0.10129,1259.81526339,-946.73143,-0.16881,-0.11701
16292,16453,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cnc(c3)O,REWRWZXGEAXTRR-UHFFFAOYSA-N,-2.894,267.5452,-44.1261,476.8743,5.7576,-1136.07225,-0.22618,-0.16374,-1136.11328,-0.23681,-0.16071,1848.996765217,-3687.99545,-0.28239,-0.21257
16293,16454,Nc1cccc(c12)cc3c(n2)c(N)ncc3N,RFOKVEOCKYLAJJ-UHFFFAOYSA-N,-3.39,281.28361,-46.88741,514.00541,6.06232,-1136.07782,-0.22961,-0.15092,-1136.12044,-0.23188,-0.15132,1747.253916175,-902.76171,-0.13947,-0.07919
16294,16455,c1c(F)c(F)cc(c12)cc3c(n2)c(F)ncc3F,RFRLLFAFGRFKGE-UHFFFAOYSA-N,-4.152,361.78419,-40.70693,605.59734,6.814,-3064.5376,-0.27693,-0.20576,-3064.57877,-0.25907,-0.18474,4065.039107674,-736.83483,-0.17314,-0.0946
16295,16456,c1cccc(c12)cc3c(n2)c(N)ncc3,RGYAPINUDDXBRK-UHFFFAOYSA-N,-3.01,213.15175,-32.21448,400.62758,5.13186,-796.38204,-0.18546,-0.10852,-796.41432,-0.19083,-0.12025,1131.600600131,-1512.87125,-0.2357,-0.17235
16296,16457,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,RHXXGQWQILQAOQ-UHFFFAOYSA-N,-0.974,277.80811,-23.58337,495.8038,5.91295,-1817.73092,-0.24184,-0.16209,-1817.75099,-0.23179,-0.15577,2184.108071806,-1097.05852,-0.16687,-0.10002
16297,16458,Oc1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)nc(c3)O,RIXGXCYWUXNMTD-UHFFFAOYSA-N,-3.064,216.97687,-30.86099,407.76028,5.19039,-681.51922,-0.16545,-0.09831,-681.54949,-0.17407,-0.11114,996.968203219,-967.5288,-0.22083,-0.14291
16298,16459,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,RIZRNZWEALKXKI-UHFFFAOYSA-N,-0.708,214.88933,-36.4504,406.03872,5.17627,-796.38811,-0.18566,-0.11314,-796.42388,-0.19436,-0.12237,1108.233144201,-1701.24934,-0.241,-0.17754
16299,16460,Nc1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)nc(N)c3N,RJGFUWUERKGLEA-UHFFFAOYSA-N,-4.107,316.4707,-33.97964,549.40246,6.35282,-2441.13188,-0.25943,-0.18398,-2441.16417,-0.24934,-0.17216,3076.325162321,-871.57446,-0.17479,-0.10353
16300,16461,Oc1ccc(O)c(c12)c(O)c3c(n2)cnc(O)c3O,RJQGGDUPRFFRNQ-UHFFFAOYSA-N,-2.746,223.61798,-13.54825,417.88518,5.27349,-967.52393,-0.22093,-0.14154,-967.53286,-0.21964,-0.14031,1240.874843653,-646.07684,-0.20168,-0.11949
16301,16462,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,RJVSFUACHBBAJM-UHFFFAOYSA-N,-0.826,316.76446,-31.04896,548.17378,6.34274,-2441.14224,-0.25887,-0.18723,-2441.17105,-0.24635,-0.17161,3073.619182177,-769.23817,-0.2155,-0.13202
16302,16463,Nc1c(N)ccc(c12)c(N)c3c(n2)c(N)nc(N)c3N,RJYLKMKQPDYPID-UHFFFAOYSA-N,-4.064,234.77767,-40.39278,436.04087,5.42249,-792.1226,-0.15337,-0.08891,-792.16601,-0.1679,-0.10509,1235.579460913,-947.7084,-0.22445,-0.14174
16303,16464,c1c(N)c(N)cc(c12)c(N)c3c(n2)cncc3,RKMPXUUGWNPHCQ-UHFFFAOYSA-N,-3.392,290.16638,-52.83982,512.1635,6.04721,-1324.45088,-0.2328,-0.15985,-1324.49874,-0.23675,-0.16219,2270.135947336,-1066.69233,-0.22339,-0.14268
16304,16465,O=C(O)c(c1)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,RKNSPRILLOLSFX-UHFFFAOYSA-N,-2.95,217.70072,-14.8635,408.01461,5.19248,-868.36238,-0.21889,-0.13573,-868.37354,-0.21949,-0.1374,1120.913476158,-967.54228,-0.22255,-0.14129
16305,16466,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,RKUCTKSZCHCUSF-UHFFFAOYSA-N,-2.876,271.24861,-45.81941,487.84091,5.8476,-1136.07404,-0.22552,-0.14814,-1136.11423,-0.23539,-0.15241,1816.255054525,-1066.68481,-0.22605,-0.14463
16306,16467,Fc1cc(F)c(F)c(c12)cc3c(n2)cncc3F,RLGWUAOOTHVGDT-UHFFFAOYSA-N,-4.051,245.81729,-37.46416,451.64,5.55051,-847.43468,-0.15125,-0.09134,-847.47328,-0.16272,-0.10563,1365.419458001,-1701.26712,-0.23656,-0.17594
16307,16468,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,RNDASMGLHPETCM-UHFFFAOYSA-N,-2.196,223.57645,-14.40675,417.3135,5.2688,-967.5274,-0.2225,-0.13907,-967.5378,-0.22124,-0.13885,1247.548999617,-871.57715,-0.17768,-0.11546
16308,16469,c1cccc(c12)c(O)c3c(n2)c(O)nc(O)c3O,RNKMOAYZQDCMKA-UHFFFAOYSA-N,-2.91,269.27943,-45.36966,487.18617,5.84223,-1136.06976,-0.22902,-0.14784,-1136.11001,-0.23273,-0.15198,1826.50100258,-1021.89027,-0.16885,-0.09616
16309,16470,c1cc(O)cc(c12)cc3c(n2)cncc3,ROFACBXNOVNZHM-UHFFFAOYSA-N,-3.017,302.18659,-57.25018,544.4979,6.31257,-1324.45839,-0.23357,-0.16455,-1324.51197,-0.23924,-0.15845,2146.348300126,-792.13929,-0.15585,-0.09107
16310,16471,c1ccc(F)c(c12)cc3c(n2)c(F)ncc3,ROONRVNMHUXEFL-UHFFFAOYSA-N,-3.456,222.80664,-13.99203,415.39684,5.25307,-967.50958,-0.22324,-0.13881,-967.51877,-0.22175,-0.13873,1249.411147579,-902.74873,-0.15131,-0.09199
16311,16472,c1ccc(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,ROWIGIBTVCTGQB-UHFFFAOYSA-N,-3.022,221.76875,-42.77538,417.18062,5.2677,-871.54167,-0.18001,-0.10539,-871.58715,-0.19321,-0.11757,1228.829021809,-646.07815,-0.20172,-0.11739
16312,16473,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ncc3F,RPBCUASQRCMMMD-UHFFFAOYSA-N,-4.323,219.36066,-15.2196,411.73072,5.22298,-868.36698,-0.22035,-0.13836,-868.37831,-0.21948,-0.13885,1104.810788038,-1701.25916,-0.23987,-0.17641
16313,16474,Fc1cc(F)cc(c12)cc3c(n2)c(F)ncc3F,RPDYSKWBTHRUPM-UHFFFAOYSA-N,-4.098,397.92759,-44.63525,652.14527,7.19601,-3687.9321,-0.28676,-0.21753,-3687.9776,-0.26786,-0.19685,5189.619067937,-871.56435,-0.18201,-0.10955
16314,16475,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)ncc3F,RPHILOGJGBEVGC-UHFFFAOYSA-N,-4.445,217.94856,-14.44556,408.81217,5.19903,-868.36867,-0.2222,-0.13471,-868.37863,-0.22221,-0.13599,1109.899274652,-1512.86195,-0.23694,-0.17524
16315,16476,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,RPIQNAVFLCFDSG-UHFFFAOYSA-N,-2.365,324.21398,-35.64048,575.99917,6.57109,-2441.1499,-0.26197,-0.18629,-2441.18601,-0.24941,-0.16512,2972.398800662,-847.46211,-0.14191,-0.07592
16316,16477,Oc1cccc(c12)cc3c(n2)c(O)nc(O)c3O,RQIIWBVAQBWUDS-UHFFFAOYSA-N,-2.955,247.55505,-38.75094,455.66193,5.58351,-847.43737,-0.14763,-0.08645,-847.47734,-0.16304,-0.10129,1351.565749754,-1136.09952,-0.23037,-0.14997
16317,16478,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)nc(O)c3O,RQZAZCGIVZYNFT-UHFFFAOYSA-N,-3.069,219.62502,-14.13067,413.83834,5.24028,-868.38398,-0.2182,-0.13885,-868.39461,-0.21683,-0.13907,1108.4968623,-1701.26153,-0.24163,-0.17482
16318,16479,c1cc(N)cc(c12)c(N)c3c(n2)cnc(N)c3N,RRPDVHBVVADGEW-UHFFFAOYSA-N,-3.742,225.07926,-13.8259,421.44934,5.30274,-967.53019,-0.22422,-0.14142,-967.53957,-0.22176,-0.13984,1223.166871394,-2441.16842,-0.26254,-0.18463
16319,16480,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ncc3N,RTBBPQAFHVPOHU-UHFFFAOYSA-N,-4.018,233.88112,-36.92819,430.38177,5.37604,-792.1351,-0.15585,-0.0819,-792.17332,-0.17039,-0.09474,1249.793899346,-4311.37614,-0.28755,-0.22262
16320,16481,c1cccc(c12)c(O)c3c(n2)cncc3,RTGOTYVPYPZPSR-UHFFFAOYSA-N,-3.184,380.06694,-37.29248,629.81098,7.01272,-3687.94257,-0.28263,-0.2143,-3687.9798,-0.2629,-0.19586,5355.282898531,-1066.69686,-0.22146,-0.14816
16321,16482,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,RUHPREIZLVBEBE-UHFFFAOYSA-N,-2.175,320.66758,-62.81402,561.16707,6.44937,-1512.84309,-0.23581,-0.16011,-1512.8998,-0.24091,-0.16311,2674.767027073,-868.37056,-0.22065,-0.13564
16322,16483,Oc1cc(O)cc(c12)c(O)c3c(n2)cncc3O,RWWBIBZDEHEEEQ-UHFFFAOYSA-N,-2.986,230.32346,-30.27663,431.35213,5.38401,-736.84023,-0.15793,-0.09113,-736.87089,-0.17203,-0.10598,1099.196752197,-871.57293,-0.18411,-0.109
16323,16484,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,RXFRXNFYWJAJLJ-UHFFFAOYSA-N,-2.837,226.03906,-38.4144,420.22323,5.29267,-946.70685,-0.18125,-0.10976,-946.74613,-0.18934,-0.11866,1373.641474573,-847.4354,-0.16256,-0.09784
16324,16485,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,RXPBBAXNDWKIQI-UHFFFAOYSA-N,-3.946,218.29968,-14.48278,410.03126,5.20903,-868.37929,-0.22067,-0.13478,-868.39018,-0.22135,-0.13597,1115.161563085,-847.45936,-0.14541,-0.07927
16325,16486,O=C(O)c(c1)ccc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,RXQUIWYNVLENMR-UHFFFAOYSA-N,-2.889,218.16735,-14.5612,409.812,5.20723,-868.36397,-0.21992,-0.13878,-868.37374,-0.21963,-0.13956,1110.174881765,-871.56345,-0.18337,-0.10505
16326,16487,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,RZQMDXABUBDXKU-UHFFFAOYSA-N,-2.423,218.49422,-24.85636,406.56139,5.18055,-681.53321,-0.17123,-0.10336,-681.55452,-0.17801,-0.1127,1004.345739676,-902.75367,-0.14039,-0.07942
16327,16488,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,SAGNUVIYGLPDIN-UHFFFAOYSA-N,-1.142,216.14381,-36.77371,407.8972,5.19152,-796.38147,-0.18233,-0.10995,-796.41926,-0.19408,-0.12342,1121.924716134,-792.14887,-0.16385,-0.09236
16328,16489,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,SAKFPJNGJIGBAC-UHFFFAOYSA-N,-0.729,331.20907,-73.35578,609.87298,6.84909,-1701.20871,-0.23504,-0.16242,-1701.27553,-0.24442,-0.16723,3256.113643689,-792.15927,-0.1502,-0.08262
16329,16490,Fc1ccc(F)c(c12)cc3c(n2)c(F)nc(F)c3F,SAPORVQMVSWWTL-UHFFFAOYSA-N,-4.243,223.64885,-36.71231,415.89794,5.25718,-946.71517,-0.17657,-0.11028,-946.75208,-0.18426,-0.11825,1382.62929144,-1364.13127,-0.23008,-0.15581
16330,16491,Fc1c(F)c(F)cc(c12)cc3c(n2)cncc3,SBERIXZKBLKVFD-UHFFFAOYSA-N,-3.888,215.77436,-25.71483,406.34027,5.17874,-796.39735,-0.18472,-0.12319,-796.42123,-0.18999,-0.12758,1105.946928724,-1165.84787,-0.22449,-0.1485
16331,16492,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)ncc3,SBRQIHKCEUXMJE-UHFFFAOYSA-N,-2.98,334.2256,-45.30805,584.62726,6.6419,-2441.14025,-0.26462,-0.18388,-2441.18605,-0.24861,-0.16846,2908.878186663,-1136.10112,-0.23196,-0.1551
16332,16493,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cncc3N,SCCBEMQKOYYQLU-UHFFFAOYSA-N,-4.104,360.55278,-43.48889,631.85318,7.02948,-3064.54345,-0.26858,-0.20043,-3064.5869,-0.25877,-0.18056,3997.693449238,-792.15284,-0.14873,-0.08978
16333,16494,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,SCQOIWMMSXUEDC-UHFFFAOYSA-N,-3.96,215.34332,-34.09741,406.05013,5.17636,-796.37827,-0.1894,-0.11171,-796.41198,-0.1953,-0.12308,1112.369737966,-1136.0939,-0.22734,-0.16293
16334,16495,c1c(O)c(O)c(O)c(c12)cc3c(n2)c(O)ncc3,SCVYEUZWNSYDOH-UHFFFAOYSA-N,-2.967,383.06385,-54.44134,656.89752,7.23501,-3064.54662,-0.27665,-0.1953,-3064.60264,-0.25774,-0.17325,3834.149191574,-1136.10062,-0.22964,-0.15036
16335,16496,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,SCXALFKMOWBXGT-UHFFFAOYSA-N,-4.034,226.95217,-44.72388,425.0257,5.33209,-946.70401,-0.16843,-0.10591,-946.7503,-0.181,-0.12067,1369.258342849,-3064.57191,-0.27596,-0.20435
16336,16497,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)ncc3,SDKKFLGHUNUXHU-UHFFFAOYSA-N,-3.656,242.55493,-24.47293,441.32083,5.46582,-1194.32785,-0.23821,-0.15513,-1194.35091,-0.23003,-0.14566,1405.527246094,-796.39777,-0.18499,-0.10817
16337,16498,c1ccc(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,SDZULAZVUQGVQT-UHFFFAOYSA-N,-3.697,290.51559,-54.34052,511.85491,6.04468,-1324.45555,-0.23472,-0.1683,-1324.50646,-0.24136,-0.16534,2266.54245246,-1817.75553,-0.2411,-0.16117
16338,16499,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,SEGNSDZVRUUXEJ-UHFFFAOYSA-N,-4.92,223.17486,-14.44875,416.00022,5.25802,-967.52272,-0.2216,-0.13845,-967.53319,-0.22008,-0.13852,1252.550101136,-681.53583,-0.16512,-0.09831
16339,16500,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,SELJJDIEXCUJQM-UHFFFAOYSA-N,-4.747,214.15904,-26.79245,401.64993,5.14025,-681.51263,-0.17954,-0.10317,-681.54029,-0.18589,-0.11294,1010.37308726,-796.40425,-0.1852,-0.11274
16340,16501,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,SEXJDJBXZTXPIS-UHFFFAOYSA-N,-2.915,220.55873,-41.49788,413.79844,5.23995,-871.53352,-0.18401,-0.10762,-871.57614,-0.19318,-0.121,1237.593662679,-2441.16087,-0.25851,-0.18296
16341,16502,c1cccc(c12)c(N)c3c(n2)c(N)nc(N)c3N,SGNCVZHZDVZPTC-UHFFFAOYSA-N,-3.686,405.02713,-39.43833,674.88042,7.38259,-4311.33659,-0.29086,-0.22818,-4311.37412,-0.2742,-0.2072,6642.401453865,-967.53989,-0.22034,-0.14108
16342,16503,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,SHDSDQZWWSGKOK-UHFFFAOYSA-N,-2.837,238.88634,-13.15991,440.93093,5.46262,-1165.82044,-0.22822,-0.15116,-1165.82978,-0.22139,-0.14494,1497.811095239,-2441.17135,-0.2593,-0.18587
16343,16504,O=C(O)c(c1)ccc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,SHZBPSVIYYNCRL-UHFFFAOYSA-N,-2.87,226.10684,-33.84169,420.34066,5.29364,-736.83403,-0.16355,-0.08984,-736.86839,-0.1754,-0.10127,1118.576404339,-792.14148,-0.1532,-0.08886
16344,16505,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,SICVPTQZRKRYJX-UHFFFAOYSA-N,-1.025,340.46532,-75.29732,589.95848,6.68566,-1701.23061,-0.23798,-0.18005,-1701.30158,-0.25214,-0.17595,3180.190296389,-1324.4754,-0.23225,-0.15913
16345,16506,c1cc(O)c(O)c(c12)c(O)c3c(n2)cncc3,SITMWRTVEUSICV-UHFFFAOYSA-N,-3.197,276.11503,-45.57734,500.40534,5.95071,-1136.06484,-0.22508,-0.14441,-1136.10646,-0.22805,-0.14863,1825.658032444,-868.37762,-0.2183,-0.13512
16346,16507,c1cccc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,SJGRFGOILARMTO-UHFFFAOYSA-N,-1.142,246.93423,-34.58693,453.6862,5.5673,-947.68721,-0.22584,-0.14808,-947.71666,-0.22898,-0.15294,1423.990721476,-1136.09647,-0.22585,-0.14765
16347,16508,c1cccc(c12)c(N)c3c(n2)cnc(c3)N,SJKHKQFLQBRZPO-UHFFFAOYSA-N,-2.723,269.19933,-43.32765,481.49968,5.79556,-1136.08183,-0.22859,-0.16381,-1136.12074,-0.23853,-0.16114,1824.062807432,-847.45324,-0.15086,-0.09117
16348,16509,c1cc(O)cc(c12)c(O)c3c(n2)cnc(c3)O,SJNIMLODXKGHCQ-UHFFFAOYSA-N,-3.351,242.96676,-12.28804,445.34525,5.49885,-1264.97003,-0.23,-0.15275,-1264.97789,-0.22273,-0.14634,1657.766711546,-967.54466,-0.22179,-0.13825
16349,16510,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,SJWQOZLMBJWUEX-UHFFFAOYSA-N,-1.185,231.56612,-42.83286,425.36545,5.33488,-1097.0226,-0.17106,-0.10874,-1097.068,-0.17622,-0.11565,1675.200997065,-1136.09059,-0.22881,-0.14736
16350,16511,c1cc(F)cc(c12)c(F)c3c(n2)cnc(F)c3F,SKQABAOSDAQOCZ-UHFFFAOYSA-N,-4.111,235.24746,-14.15493,431.739,5.38718,-1165.81591,-0.22532,-0.14771,-1165.82598,-0.22074,-0.14379,1531.113180521,-1324.48514,-0.23411,-0.16363
16351,16512,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3,SMKUSPAOHOQPHX-UHFFFAOYSA-N,-1.211,226.31984,-13.56185,425.48858,5.33589,-967.53183,-0.22221,-0.1427,-967.54144,-0.21992,-0.14018,1227.228464562,-967.52475,-0.22258,-0.13822
16352,16513,c1c(N)cc(N)c(c12)c(N)c3c(n2)cnc(c3)N,SNAUZNPUCFUXSG-UHFFFAOYSA-N,-3.701,236.11684,-34.70524,435.7507,5.42011,-792.1191,-0.14869,-0.10118,-792.15401,-0.15844,-0.11477,1239.817471751,-871.55869,-0.17953,-0.10501
16353,16514,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,SNGJPGIGTQQFCN-UHFFFAOYSA-N,-3.15,241.42895,-37.69125,439.51121,5.45097,-847.43552,-0.14728,-0.08335,-847.47435,-0.15657,-0.09622,1391.642913455,-868.3819,-0.21965,-0.13769
16354,16515,Fc1c(F)ccc(c12)c(F)c3c(n2)cncc3,SNTFKYSWRLGVLD-UHFFFAOYSA-N,-3.676,312.94549,-64.45606,553.12915,6.3834,-1512.84118,-0.23426,-0.17405,-1512.90181,-0.2463,-0.1711,2734.310273954,-3687.97367,-0.28523,-0.21566
16355,16516,c1ccc(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,SOKUHBAVHVMFRT-UHFFFAOYSA-N,-2.961,214.9651,-36.87149,405.99473,5.1759,-796.38616,-0.18458,-0.11467,-796.42355,-0.19484,-0.12276,1106.825182271,-868.38248,-0.22165,-0.13422
16356,16517,c1cc(N)c(N)c(c12)cc3c(n2)c(N)nc(N)c3N,SOOUBDBIFOOCGG-UHFFFAOYSA-N,-4.014,321.16018,-36.39324,565.00211,6.48084,-2441.14965,-0.25896,-0.17615,-2441.18332,-0.25076,-0.16324,2950.767869964,-2441.17979,-0.26225,-0.18488
16357,16518,c1c(F)cc(F)c(c12)c(F)c3c(n2)c(F)ncc3,SOOVYMFIHXWEHQ-UHFFFAOYSA-N,-4.056,318.8251,-64.57992,564.90839,6.48007,-1512.83521,-0.2332,-0.16022,-1512.89417,-0.23985,-0.16346,2701.975449197,-847.45726,-0.14734,-0.08619
16358,16519,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3,SPBJEGZWNZOOAH-UHFFFAOYSA-N,-2.939,215.66085,-30.42238,403.80437,5.15793,-796.3938,-0.17996,-0.1175,-796.42302,-0.18765,-0.12505,1126.169052515,-868.3996,-0.21759,-0.13819
16359,16520,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,SPEJNOHRWUEBTG-UHFFFAOYSA-N,-3.142,246.67499,-36.28534,453.3458,5.5645,-947.68485,-0.2262,-0.15314,-947.71769,-0.23052,-0.14963,1401.097219758,-967.54528,-0.22366,-0.14097
16360,16521,c1c(F)c(F)c(F)c(c12)c(F)c3c(n2)cncc3,SPSKNZGSDVVKGH-UHFFFAOYSA-N,-4.102,352.04691,-40.77623,600.57485,6.77278,-3064.52704,-0.26938,-0.19734,-3064.56712,-0.25481,-0.18366,4039.014085723,-792.15292,-0.15568,-0.08161
16361,16522,c1c(O)c(O)cc(c12)cc3c(n2)c(O)ncc3O,SPZMBZSZQIGDHE-UHFFFAOYSA-N,-3.043,263.57872,-42.53464,470.52604,5.7055,-1136.07283,-0.23254,-0.16926,-1136.11084,-0.23854,-0.16324,1862.025866289,-3687.98436,-0.28144,-0.21255
16362,16523,Fc1cc(F)cc(c12)cc3c(n2)cncc3F,SSOKMFBNWAFJTG-UHFFFAOYSA-N,-3.691,232.78926,-33.8502,428.38011,5.35962,-792.13139,-0.15849,-0.08685,-792.16552,-0.1679,-0.09859,1254.821926934,-1512.87026,-0.23521,-0.15948
16363,16524,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,STQMYABRXZBUEC-UHFFFAOYSA-N,-0.759,313.61076,-63.68034,574.86149,6.56176,-1512.83598,-0.23489,-0.16116,-1512.89405,-0.24178,-0.16437,2734.783365709,-736.85705,-0.15798,-0.09119
16364,16525,c1c(F)c(F)cc(c12)c(F)c3c(n2)cncc3,STXRCQANIHIOET-UHFFFAOYSA-N,-3.764,417.7322,-46.68496,678.84299,7.41511,-4311.3208,-0.26989,-0.21144,-4311.36664,-0.26777,-0.19368,6524.719828795,-946.72697,-0.18057,-0.1091
16365,16526,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,SURSCJUONASMJA-UHFFFAOYSA-N,-1.054,224.49112,-38.91582,417.90691,5.27367,-946.72285,-0.17346,-0.10645,-946.76246,-0.18146,-0.11575,1392.897923672,-868.39494,-0.22008,-0.13412
16366,16527,c1c(N)c(N)cc(c12)cc3c(n2)c(N)nc(N)c3N,SUYHRYIXFJJODD-UHFFFAOYSA-N,-3.987,329.52436,-31.97137,556.13886,6.4081,-3064.52147,-0.26329,-0.19809,-3064.55078,-0.25496,-0.18719,4280.243232579,-868.37893,-0.21927,-0.13816
16367,16528,c1ccc(F)c(c12)cc3c(n2)c(F)nc(F)c3,SVTSJHXPRPMPAP-UHFFFAOYSA-N,-3.739,270.39716,-43.06399,483.85665,5.8149,-1136.08147,-0.227,-0.16355,-1136.11988,-0.23728,-0.16039,1825.253185937,-681.54799,-0.17121,-0.10327
16368,16529,c1c(F)c(F)cc(c12)c(F)c3c(n2)cnc(F)c3,SWKMWGNQSFJVSO-UHFFFAOYSA-N,-4.223,354.09169,-33.40758,599.06854,6.76042,-3064.54208,-0.26574,-0.1917,-3064.57384,-0.25343,-0.17309,3944.850271385,-796.39928,-0.18183,-0.10953
16369,16530,c1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ncc3,SWLKQOFNQZTNEA-UHFFFAOYSA-N,-3.708,287.34983,-53.19239,554.7193,6.39645,-1324.45179,-0.23482,-0.15892,-1324.4988,-0.24118,-0.16278,2287.334501789,-1701.23848,-0.23473,-0.16172
16370,16531,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,SXTVYQNWSAFPPS-UHFFFAOYSA-N,-0.796,225.15297,-43.82556,421.60234,5.30399,-946.71175,-0.17124,-0.10175,-946.75747,-0.18181,-0.1145,1380.726742496,-946.73348,-0.176,-0.10965
16371,16532,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,SXXAPWRKOUAUNL-UHFFFAOYSA-N,-2.957,232.20822,-29.2151,426.52137,5.34436,-792.12949,-0.15646,-0.08419,-792.16025,-0.1688,-0.09572,1265.270739187,-796.41333,-0.18428,-0.12271
16372,16533,c1cc(N)cc(c12)cc3c(n2)c(N)nc(c3)N,SYBJZTLLNQDFFM-UHFFFAOYSA-N,-3.156,250.24365,-36.04327,454.24389,5.57187,-902.73908,-0.13961,-0.07713,-902.77784,-0.15261,-0.09133,1533.34436015,-2441.16907,-0.26471,-0.18275
16373,16534,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)ncc3O,SYVYTAIWUFDASN-UHFFFAOYSA-N,-2.953,229.51861,-13.76584,425.35472,5.33479,-1066.65845,-0.22615,-0.14352,-1066.66774,-0.22331,-0.14134,1378.291357686,-3064.57907,-0.26871,-0.19884
16374,16535,c1c(F)ccc(c12)c(F)c3c(n2)c(F)ncc3,SYXRGIPIRLBIFS-UHFFFAOYSA-N,-3.752,236.34116,-42.61182,440.30206,5.45746,-792.11851,-0.15666,-0.09821,-792.16317,-0.1703,-0.11338,1226.72353427,-796.39408,-0.18889,-0.11135
16375,16536,c1cc(F)c(F)c(c12)cc3c(n2)cncc3F,SZMMMLLEZLABLP-UHFFFAOYSA-N,-3.663,291.21996,-36.53301,523.7537,6.14233,-1817.73347,-0.24594,-0.15888,-1817.76825,-0.2385,-0.15055,2067.213066328,-3064.58193,-0.27543,-0.1938
16376,16537,Nc1cccc(c12)cc3c(n2)c(N)ncc3,SZNBJJMKQFVRMX-UHFFFAOYSA-N,-2.487,313.11743,-63.22956,580.53838,6.60835,-1512.82171,-0.23319,-0.15844,-1512.88035,-0.23905,-0.16379,2784.7751718,-946.72319,-0.16783,-0.10554
16377,16538,c1ccc(O)c(c12)cc3c(n2)c(O)ncc3O,SZWWPYHTSZQOCJ-UHFFFAOYSA-N,-3.387,293.72029,-53.83762,517.79079,6.09339,-1324.47118,-0.23809,-0.17043,-1324.51938,-0.24541,-0.16536,2227.648880133,-1194.3442,-0.23754,-0.15437
16378,16539,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,TTZPBXJOGXVIEJ-UHFFFAOYSA-N,-2.199,230.12987,-13.8341,426.96648,5.34802,-1066.67505,-0.22623,-0.14268,-1066.68467,-0.22395,-0.1397,1371.124035456,-1324.47924,-0.23522,-0.16752
16379,16540,Oc1cc(O)cc(c12)c(O)c3c(n2)cnc(O)c3O,TUTJOJQZKNRXSV-UHFFFAOYSA-N,-2.828,257.46648,-45.48041,464.87687,5.65914,-958.02091,-0.14168,-0.08339,-958.0684,-0.15314,-0.09706,1662.686166333,-967.53822,-0.22101,-0.13791
16380,16541,Oc1c(O)ccc(c12)cc3c(n2)cnc(c3)O,TVBBIVGJPYLXRX-UHFFFAOYSA-N,-2.967,216.49015,-39.34326,409.06562,5.20111,-796.38427,-0.18552,-0.10987,-796.4252,-0.19618,-0.12144,1110.507468549,-681.52815,-0.17924,-0.10294
16381,16542,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,TVGDEFCBYWEICU-UHFFFAOYSA-N,-1.116,231.47245,-13.48106,431.39782,5.38438,-1066.66607,-0.22321,-0.15025,-1066.67533,-0.21918,-0.14599,1361.823879829,-871.55017,-0.18346,-0.10718
16382,16543,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,TWKTXIFAGFUCAJ-UHFFFAOYSA-N,-0.986,333.67754,-44.4071,581.99908,6.62033,-2441.14491,-0.26762,-0.18442,-2441.18937,-0.25141,-0.16499,2912.378604724,-4311.38454,-0.2899,-0.22621
16383,16544,c1c(O)c(O)c(O)c(c12)cc3c(n2)cncc3,TWMALDIXIGBWMM-UHFFFAOYSA-N,-3.004,225.33947,-41.95871,419.98981,5.29076,-946.72143,-0.18009,-0.10769,-946.76443,-0.18734,-0.11571,1376.452007843,-1165.83992,-0.22737,-0.1503
16384,16545,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,TWTKBKYQYZBJJV-UHFFFAOYSA-N,-0.738,236.5436,-33.39497,433.89856,5.40491,-792.13245,-0.16324,-0.09707,-792.16491,-0.17109,-0.10815,1244.530442154,-736.85059,-0.16326,-0.08965
16385,16546,c1cc(O)c(O)c(c12)cc3c(n2)c(O)nc(O)c3O,TXWINWORWARISA-UHFFFAOYSA-N,-2.808,247.03735,-38.93335,452.35581,5.55638,-847.44318,-0.15206,-0.08721,-847.4818,-0.16452,-0.10188,1363.921249258,-1701.26214,-0.23815,-0.179
16386,16547,O=S(=O)(O)c1cccc(c12)cc3c(n2)cncc3,TYDAMVZNDJRMTH-UHFFFAOYSA-N,-2.759,224.77309,-14.46122,419.83556,5.28949,-967.51086,-0.22139,-0.14389,-967.52107,-0.21977,-0.14263,1238.021217907,-1136.08818,-0.22489,-0.14386
16387,16548,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,TYFORTFWSYQCGH-UHFFFAOYSA-N,-3.217,295.00896,-56.25738,528.48883,6.18119,-1324.45883,-0.23422,-0.16462,-1324.50949,-0.24107,-0.16106,2167.290562279,-947.70495,-0.22527,-0.14755
16388,16549,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3,TYTLXYGNEVVYLH-UHFFFAOYSA-N,-4.031,231.83763,-13.10373,432.37814,5.39243,-1066.68839,-0.22732,-0.14422,-1066.69738,-0.22318,-0.14081,1356.855018263,-1136.10349,-0.22971,-0.16307
16389,16550,c1ccc(N)c(c12)c(N)c3c(n2)cncc3,UAAARBYFVDBJBQ-UHFFFAOYSA-N,-2.906,310.48323,-31.37719,555.30704,6.40128,-2441.13134,-0.26108,-0.19446,-2441.16015,-0.25146,-0.17894,3132.401873821,-1264.98957,-0.2291,-0.15181
16390,16551,c1c(O)c(O)c(O)c(c12)cc3c(n2)cncc3O,UBDIKPNZQNMWJP-UHFFFAOYSA-N,-2.983,246.88002,-39.77183,454.64551,5.57517,-847.43993,-0.15014,-0.08485,-847.48069,-0.16473,-0.10046,1353.784522415,-1097.04322,-0.17027,-0.10804
16391,16552,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,UBFNDOVSBGCGDI-UHFFFAOYSA-N,-0.877,287.79915,-33.49032,511.21313,6.03941,-1817.73199,-0.25157,-0.16989,-1817.76441,-0.23606,-0.16038,2145.562537282,-1165.83433,-0.22451,-0.14692
16392,16553,Fc1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3,UENYJPROTIMCMM-UHFFFAOYSA-N,-4.876,316.11343,-65.7928,555.80046,6.40533,-1512.84862,-0.2392,-0.17349,-1512.91057,-0.248,-0.16669,2657.992901055,-967.54793,-0.22163,-0.14223
16393,16554,c1cc(N)cc(c12)c(N)c3c(n2)c(N)ncc3,UFRCNPMMHUXXBI-UHFFFAOYSA-N,-3.412,213.54571,-35.00877,401.45375,5.13864,-796.3899,-0.19157,-0.11581,-796.42694,-0.20041,-0.11913,1121.578504581,-792.13773,-0.14854,-0.10108
16394,16555,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,UGRRVHHDLBBOGD-UHFFFAOYSA-N,-2.246,229.85674,-14.30886,424.29033,5.32605,-1066.66988,-0.22334,-0.14307,-1066.68034,-0.21981,-0.14111,1388.895138743,-847.45237,-0.14716,-0.08316
16395,16556,c1cccc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,UHHQWZHQPQPBKH-UHFFFAOYSA-N,-2.907,253.33019,-37.78656,469.03838,5.69329,-947.695,-0.22754,-0.14616,-947.72801,-0.22946,-0.14782,1359.311989123,-1512.86771,-0.23447,-0.17315
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16397,16558,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,UHWHIIARDVBXNW-UHFFFAOYSA-N,-3.015,226.96414,-35.46627,422.63322,5.31245,-736.81742,-0.14618,-0.09943,-736.85134,-0.1594,-0.11121,1120.36175939,-2441.17972,-0.25968,-0.175
16398,16559,Fc1c(F)c(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,UHZIWCISHPXWOY-UHFFFAOYSA-N,-4.66,283.85328,-52.65661,513.36648,6.05708,-1324.44072,-0.22932,-0.15474,-1324.48732,-0.2364,-0.1611,2323.841172778,-1512.86317,-0.23306,-0.15942
16399,16560,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cnc(O)c3O,UIOZWKIPYKWYIY-UHFFFAOYSA-N,-2.864,244.5522,-43.65767,450.58985,5.54189,-847.41892,-0.15701,-0.09481,-847.4645,-0.16946,-0.10976,1355.649540105,-796.41017,-0.17964,-0.11699
16400,16561,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3F,UIPLEQYYCNKINQ-UHFFFAOYSA-N,-4.594,319.31917,-67.50224,558.87034,6.43052,-1512.8503,-0.23533,-0.17278,-1512.915,-0.24755,-0.16642,2660.067619029,-947.70369,-0.22667,-0.15237
16401,16562,c1cc(F)cc(c12)cc3c(n2)c(F)nc(F)c3F,UIPLZUFGTRZSQB-UHFFFAOYSA-N,-4.086,219.93759,-15.81226,411.27718,5.21926,-868.36775,-0.21869,-0.13631,-868.38127,-0.21805,-0.13603,1115.061957723,-3064.56102,-0.26847,-0.19615
16402,16563,Nc1ccc(N)c(c12)cc3c(n2)cnc(N)c3N,UIUOHPUJTBKMRT-UHFFFAOYSA-N,-3.687,295.67165,-37.90403,533.85108,6.22519,-1817.73537,-0.24726,-0.16077,-1817.7718,-0.23718,-0.14991,1995.199134883,-1136.09337,-0.23355,-0.16845
16403,16564,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3,UJCLADHBXYDLKM-UHFFFAOYSA-N,-4.125,310.64807,-34.15747,533.29857,6.22066,-2441.14392,-0.26014,-0.18393,-2441.17684,-0.24902,-0.17022,3125.624855908,-792.14916,-0.15817,-0.08655
16404,16565,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,UJWFPERHVSAABM-UHFFFAOYSA-N,-2.944,226.05037,-14.21648,422.92058,5.31481,-967.52337,-0.22247,-0.14433,-967.53372,-0.21919,-0.14203,1224.326831514,-1512.86268,-0.23427,-0.16035
16405,16566,c1c(O)ccc(c12)c(O)c3c(n2)cnc(c3)O,UJWPDIUZTVVBGB-UHFFFAOYSA-N,-3.26,248.95382,-24.84424,460.82062,5.62585,-1194.32431,-0.23002,-0.14395,-1194.3468,-0.22452,-0.13947,1347.228336592,-4311.36848,-0.26991,-0.20952
16406,16567,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)cncc3S(=O)(=O)O,UKSXORHDFRHEID-UHFFFAOYSA-N,-1.062,290.99079,-55.99106,516.42294,6.08216,-1324.45255,-0.23147,-0.15613,-1324.50254,-0.23791,-0.16042,2254.014657087,-946.74247,-0.17299,-0.1059
16407,16568,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,ULLRFPGNOUCTGX-UHFFFAOYSA-N,-2.925,316.47529,-66.32002,556.08326,6.40765,-1512.84905,-0.24039,-0.17807,-1512.91021,-0.24874,-0.17179,2675.036472735,-3064.55555,-0.26291,-0.19692
16408,16569,Oc1ccc(O)c(c12)cc3c(n2)c(O)ncc3,UMSVQQNIKIKZGJ-UHFFFAOYSA-N,-3.385,228.05665,-34.49206,424.50161,5.32779,-736.83159,-0.16244,-0.09562,-736.86608,-0.17468,-0.10823,1110.148530164,-1136.10296,-0.22824,-0.16277
16409,16570,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cncc3,UMVWUHYPOAVKSK-UHFFFAOYSA-N,-3.023,296.26772,-52.85043,524.85813,6.15139,-1324.47413,-0.23127,-0.17178,-1324.5214,-0.2441,-0.16711,2207.057483167,-3064.57924,-0.26591,-0.19028
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16411,16572,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,UNIJFXNBFHZPIQ-UHFFFAOYSA-N,-2.931,316.94386,-63.18138,550.92092,6.36528,-1512.85066,-0.23487,-0.17403,-1512.90919,-0.2477,-0.17005,2689.172445403,-946.73086,-0.1707,-0.10132
16412,16573,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3,UNRGHRFJBJGWPM-UHFFFAOYSA-N,-3.689,212.68845,-14.47669,401.71874,5.14081,-769.22246,-0.21602,-0.13255,-769.23355,-0.21855,-0.13524,998.070151567,-792.14717,-0.15618,-0.08402
16413,16574,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,UOGKKGDBMOHXCC-UHFFFAOYSA-N,-2.852,223.50001,-14.12448,414.2056,5.24329,-967.52036,-0.22041,-0.13908,-967.53098,-0.21957,-0.13899,1261.087041547,-902.75769,-0.13944,-0.07722
16414,16575,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,UOWNNVVSSNAWIA-UHFFFAOYSA-N,-0.616,424.97891,-45.36308,675.09244,7.38433,-4311.30582,-0.27292,-0.21597,-4311.34994,-0.26173,-0.20234,6520.916256171,-1066.67596,-0.22533,-0.14274
16415,16576,Oc1ccc(O)c(c12)c(O)c3c(n2)c(O)nc(c3)O,UPFOWZNNXJIOPI-UHFFFAOYSA-N,-2.715,220.77043,-31.36569,411.89969,5.22437,-871.55782,-0.18773,-0.1125,-871.58839,-0.19348,-0.11939,1244.56807246,-792.13776,-0.15647,-0.09813
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16417,16578,O=C(O)c1cccc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,UQFRUWVLJCJPSF-UHFFFAOYSA-N,-2.913,213.76289,-27.60118,400.15893,5.12801,-796.4002,-0.19102,-0.11273,-796.42755,-0.19678,-0.11897,1137.059727273,-1512.84901,-0.2325,-0.15769
16418,16579,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,UQGQORZANZVOSQ-UHFFFAOYSA-N,-0.777,364.47455,-43.91493,640.19643,7.09795,-3064.54692,-0.27339,-0.19346,-3064.58998,-0.25856,-0.1763,3910.842616366,-1324.49512,-0.23899,-0.16965
16419,16580,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,UQKADJXHUKXTTF-UHFFFAOYSA-N,-3.178,356.34656,-34.58868,637.07316,7.07232,-3064.55714,-0.27617,-0.19231,-3064.58909,-0.25775,-0.17322,3890.095668051,-1066.6924,-0.22555,-0.14204
16420,16581,c1c(O)ccc(c12)c(O)c3c(n2)c(O)nc(O)c3O,UQKUOQZDGIIGRI-UHFFFAOYSA-N,-2.724,369.16524,-43.44337,642.08422,7.11344,-3064.5456,-0.27743,-0.1986,-3064.58936,-0.25414,-0.17867,3917.070218859,-958.0428,-0.14139,-0.08313
16421,16582,c1ccc(N)c(c12)c(N)c3c(n2)c(N)ncc3N,UQNXRBNOUSTRCI-UHFFFAOYSA-N,-3.703,222.30354,-40.18459,419.56457,5.28727,-871.54888,-0.17155,-0.10994,-871.59065,-0.18335,-0.12163,1231.615163478,-796.40168,-0.18517,-0.1094
16422,16583,Nc1ccc(N)c(c12)c(N)c3c(n2)c(N)nc(N)c3N,UQPNHBNUKKTOKP-UHFFFAOYSA-N,-4.108,217.00358,-14.19626,407.6946,5.18985,-868.37497,-0.21649,-0.13793,-868.38492,-0.21639,-0.13949,1121.033246426,-1066.68616,-0.22238,-0.14932
16423,16584,Fc1c(F)c(F)cc(c12)c(F)c3c(n2)cncc3F,UQWISDMDRXVNGD-UHFFFAOYSA-N,-4.398,267.60919,-22.92989,475.42012,5.74566,-1817.72276,-0.24345,-0.169,-1817.74157,-0.23701,-0.16449,2261.193278021,-2441.17449,-0.26645,-0.18318
16424,16585,c1c(N)cc(N)c(c12)cc3c(n2)cnc(N)c3N,USDFNCYEAVIQBN-UHFFFAOYSA-N,-3.679,409.12288,-42.36488,705.73636,7.63582,-4311.3108,-0.28262,-0.22467,-4311.35258,-0.26655,-0.20356,6524.811660501,-946.7407,-0.17943,-0.10702
16425,16586,c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,USDIKTLPMLYGNQ-UHFFFAOYSA-N,-1.89,223.08468,-32.16693,415.14086,5.25096,-736.81179,-0.16819,-0.09977,-736.84505,-0.17329,-0.1114,1127.214095392,-792.15012,-0.1629,-0.09668
16426,16587,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,USENGGHVLSTKAG-UHFFFAOYSA-N,-2.821,226.18415,-34.20125,419.9016,5.29004,-736.83617,-0.16009,-0.08666,-736.87108,-0.17471,-0.09763,1118.267631468,-847.46136,-0.1519,-0.0871
16427,16588,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,USOSJUYTPDVRID-UHFFFAOYSA-N,-3.111,213.68167,-37.56715,402.13891,5.14426,-796.37998,-0.1879,-0.10841,-796.41972,-0.19691,-0.11926,1125.288192217,-967.52876,-0.22062,-0.14303
16428,16589,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)ncc3F,USWAMVXOZHVBCT-UHFFFAOYSA-N,-4.401,237.45902,-35.41665,440.04134,5.45532,-792.13857,-0.15327,-0.09058,-792.17452,-0.16524,-0.10561,1228.955359084,-1324.48513,-0.23479,-0.16367
16429,16590,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cnc(N)c3N,UTIDJLUCJAIPNU-UHFFFAOYSA-N,-4.065,286.70416,-52.51599,543.74563,6.3064,-1324.45401,-0.24335,-0.17418,-1324.50104,-0.24202,-0.16963,2300.224871065,-1066.70592,-0.22656,-0.14348
16430,16591,c1c(O)cc(O)c(c12)cc3c(n2)c(O)ncc3,UTKZRFPDRNANRJ-UHFFFAOYSA-N,-3.362,219.90708,-41.87242,412.62608,5.23033,-871.54827,-0.18727,-0.10249,-871.59244,-0.19777,-0.11349,1241.26002049,-2441.16029,-0.26163,-0.19317
16431,16592,Fc1c(F)cc(F)c(c12)cc3c(n2)cnc(F)c3F,UURAOWKRXVJILT-UHFFFAOYSA-N,-4.459,211.63749,-14.51741,399.43854,5.1221,-769.2171,-0.216,-0.13443,-769.22709,-0.21781,-0.13771,995.876442288,-847.45959,-0.14998,-0.08469
16432,16593,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,UWFBDEIRPSIOGU-UHFFFAOYSA-N,-1.117,355.10568,-42.73155,600.6212,6.77316,-3064.54347,-0.26048,-0.19183,-3064.58657,-0.25565,-0.17469,4024.695583219,-1817.75532,-0.25084,-0.16896
16433,16594,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)nc(c3)O,UXNOOWCEEZKUKO-UHFFFAOYSA-N,-2.849,368.69112,-41.12428,630.58514,7.01907,-3064.54905,-0.27812,-0.19989,-3064.59028,-0.25741,-0.17573,3893.927198224,-1512.87571,-0.23944,-0.17264
16434,16595,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)ncc3,UYYWPJZSMRSHMX-UHFFFAOYSA-N,-3.693,373.54812,-90.53708,751.20811,8.009,-2077.97837,-0.24399,-0.18378,-2078.06228,-0.25449,-0.18387,4396.712480294,-796.40844,-0.19103,-0.11497
16435,16596,Nc1cc(N)c(N)c(c12)cc3c(n2)c(N)nc(c3)N,UZILNHMBBFSUID-UHFFFAOYSA-N,-4.006,223.29474,-41.84862,415.12435,5.25083,-946.71088,-0.18184,-0.104,-946.75568,-0.19124,-0.11207,1380.960213613,-1066.68717,-0.22259,-0.14237
16436,16597,Fc1c(F)cc(F)c(c12)cc3c(n2)cncc3F,UZYKGXWLAXILQT-UHFFFAOYSA-N,-4.055,220.52255,-29.29357,412.89957,5.23257,-871.55356,-0.18013,-0.11927,-871.58187,-0.18659,-0.12571,1236.645466001,-947.71418,-0.22815,-0.14556
16437,16598,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,VAMXUMNMXNJGBQ-UHFFFAOYSA-N,-3.102,284.51327,-36.37432,508.65397,6.01841,-1817.7211,-0.24004,-0.16254,-1817.75505,-0.23803,-0.15872,2106.137517696,-868.38309,-0.21904,-0.13519
16438,16599,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3,VAQDEPDRDLYMDK-UHFFFAOYSA-N,-4.421,218.47729,-14.30298,410.30056,5.21124,-868.37419,-0.21891,-0.13826,-868.3845,-0.21914,-0.13923,1118.258325146,-736.83305,-0.14603,-0.09912
16439,16600,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,VAUBZBWNFDNFFK-UHFFFAOYSA-N,-1.168,246.95336,-33.76681,454.23141,5.57177,-947.68788,-0.22623,-0.1475,-947.7167,-0.22912,-0.15222,1413.643086236,-1324.46398,-0.22878,-0.15412
16440,16601,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)nc(c3)N,VCCBBDGSOIKQNA-UHFFFAOYSA-N,-3.988,248.47445,-35.62468,453.49433,5.56572,-947.70234,-0.23004,-0.15997,-947.73401,-0.23343,-0.15297,1411.295287793,-847.43952,-0.15649,-0.09455
16441,16602,c1cccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,VCGYVVUJJIKULL-UHFFFAOYSA-N,-1.201,304.21699,-55.01502,548.67926,6.34689,-1324.46967,-0.23161,-0.15852,-1324.51856,-0.23974,-0.1591,2156.226596928,-1512.87751,-0.23552,-0.17191
16442,16603,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,VDKJMWJFAFFCMD-UHFFFAOYSA-N,-2.92,245.25388,-33.34079,446.65155,5.50957,-947.6991,-0.23177,-0.16069,-947.72705,-0.23388,-0.15676,1430.398829928,-868.3836,-0.21823,-0.13578
16443,16604,c1c(O)ccc(c12)c(O)c3c(n2)c(O)ncc3,VDMIPBQULREAAU-UHFFFAOYSA-N,-3.403,319.18988,-63.5147,563.08807,6.46514,-1512.83726,-0.23668,-0.16058,-1512.89524,-0.23963,-0.16428,2701.679136634,-1817.75824,-0.24649,-0.16004
16444,16605,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)ncc3,VDVSCVFIXJDSQS-UHFFFAOYSA-N,-4.312,229.99801,-14.00652,424.21207,5.32541,-1066.66917,-0.22403,-0.14359,-1066.67951,-0.22168,-0.14089,1385.228403881,-2441.17306,-0.26026,-0.18274
16445,16606,O=C(O)c(c1)ccc(c12)cc3c(n2)cnc(c3)C(=O)O,VFGZVXYZTKENQZ-UHFFFAOYSA-N,-3.15,269.70445,-43.968,488.84434,5.85583,-1136.07794,-0.22985,-0.16006,-1136.11537,-0.23749,-0.1582,1764.630388092,-967.53961,-0.22176,-0.1437
16446,16607,c1c(F)ccc(c12)c(F)c3c(n2)cncc3F,VFHWBFVMACQLIF-UHFFFAOYSA-N,-3.708,241.14108,-34.36371,440.56891,5.45965,-847.42916,-0.15088,-0.08162,-847.46537,-0.16265,-0.09477,1390.266791722,-1194.34161,-0.22954,-0.14349
16447,16608,c1ccc(N)c(c12)cc3c(n2)c(N)ncc3N,VFTQUIOWVPMDCB-UHFFFAOYSA-N,-3.362,355.81357,-39.28524,618.63088,6.92096,-3064.54711,-0.27903,-0.19949,-3064.58555,-0.26078,-0.17721,4004.633295674,-1324.47729,-0.23175,-0.15537
16448,16609,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,VGMLJRUXSVAVLZ-UHFFFAOYSA-N,-3.098,341.83426,-75.53211,588.20621,6.67127,-1701.23036,-0.23686,-0.17614,-1701.30219,-0.25118,-0.17183,3164.478094134,-1512.87605,-0.24055,-0.17711
16449,16610,c1c(N)c(N)c(N)c(c12)cc3c(n2)cnc(N)c3N,VHJJTPAWXHGTMZ-UHFFFAOYSA-N,-3.977,216.63778,-14.59967,404.23031,5.16142,-868.36245,-0.21738,-0.13557,-868.37322,-0.21833,-0.13797,1130.342823357,-736.84722,-0.16239,-0.09558
16450,16611,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,VIRMKDVNGIXREG-UHFFFAOYSA-N,-2.891,225.41817,-13.36227,422.38627,5.31043,-967.53943,-0.22243,-0.1411,-967.54897,-0.22065,-0.1396,1232.561332802,-1324.4987,-0.23199,-0.17082
16451,16612,Fc1c(F)ccc(c12)cc3c(n2)c(F)ncc3,VJKPLFSIRBPYFP-UHFFFAOYSA-N,-3.631,216.79432,-14.73664,406.83314,5.18279,-868.36813,-0.21919,-0.13566,-868.37832,-0.21975,-0.13752,1120.91998841,-871.57019,-0.18479,-0.10758
16452,16613,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,VJPRFVJENJIMFX-UHFFFAOYSA-N,-2.315,334.41762,-72.31281,631.49995,7.02658,-1701.20876,-0.23692,-0.16584,-1701.27516,-0.2446,-0.16974,3257.989248801,-1512.87678,-0.23509,-0.17317
16453,16614,O=S(=O)(O)c1cccc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,VKYODYQSIDZDRE-UHFFFAOYSA-N,-0.887,292.04267,-36.90135,523.46338,6.13994,-1817.73301,-0.25005,-0.16961,-1817.77101,-0.23844,-0.15597,2085.154843261,-769.23514,-0.21561,-0.13214
16454,16615,Fc1cc(F)cc(c12)cc3c(n2)cnc(F)c3F,VLDIISCWMHERCD-UHFFFAOYSA-N,-4.122,248.20029,-36.41921,457.52034,5.59876,-947.6834,-0.22273,-0.13934,-947.71552,-0.226,-0.1446,1432.953305945,-967.53814,-0.21975,-0.13843
16455,16616,c1cccc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,VLMTYZCIMKNMSH-UHFFFAOYSA-N,-3.101,226.32872,-32.76493,419.17163,5.28404,-736.82921,-0.15322,-0.08985,-736.86054,-0.16399,-0.10442,1119.351573255,-4311.35313,-0.27198,-0.21413
16456,16617,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,VMANTKHRBKLZEZ-UHFFFAOYSA-N,-3.181,219.46282,-14.36075,413.34355,5.23621,-868.3725,-0.21979,-0.13965,-868.38257,-0.21877,-0.13904,1098.138831643,-871.57401,-0.18723,-0.11197
16457,16618,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,VMFLZUITIKEPEW-UHFFFAOYSA-N,-2.925,210.171,-29.25791,397.69108,5.10776,-721.22016,-0.18982,-0.11664,-721.24817,-0.19461,-0.12734,993.525679517,-902.76545,-0.13845,-0.07642
16458,16619,c1c(N)cc(N)c(c12)cc3c(n2)c(N)ncc3,VMULBWKMXWRYTD-UHFFFAOYSA-N,-3.382,238.10279,-12.27726,441.68457,5.4688,-1165.82551,-0.22848,-0.15158,-1165.83317,-0.22307,-0.14553,1493.459765217,-796.41633,-0.19054,-0.11228
16459,16620,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,VNXCTLFTBVJNMR-UHFFFAOYSA-N,-3.072,204.4796,-16.79865,388.01244,5.02833,-646.07378,-0.19848,-0.12678,-646.08765,-0.20254,-0.1305,885.928359174,-3064.58277,-0.27199,-0.19196
16460,16621,c1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ncc3,VOWSTMABBJDBQH-UHFFFAOYSA-N,-2.991,267.45087,-24.32798,474.14984,5.73524,-1817.72245,-0.24078,-0.16939,-1817.74296,-0.23974,-0.16462,2262.749715957,-3064.59381,-0.27459,-0.19078
16461,16622,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,VPBOCZXXZIZJLI-UHFFFAOYSA-N,-2.951,228.75835,-13.05326,424.89762,5.33104,-1066.67372,-0.22103,-0.14469,-1066.68259,-0.21855,-0.1426,1395.317110256,-3064.58101,-0.27623,-0.19711
16462,16623,c1cccc(c12)cc3c(n2)c(F)ncc3F,VPJOMNICDRKAIL-UHFFFAOYSA-N,-3.549,315.97249,-65.79761,553.56611,6.38699,-1512.84692,-0.2441,-0.17333,-1512.90769,-0.24748,-0.16859,2683.123052811,-871.56647,-0.17102,-0.10954
16463,16624,Fc1cccc(c12)c(F)c3c(n2)c(F)ncc3F,VPLVXPPCVVISMD-UHFFFAOYSA-N,-4.011,237.22928,-46.54574,434.6392,5.41098,-1172.18944,-0.16552,-0.1029,-1172.23899,-0.17289,-0.11156,1827.404371301,-868.3902,-0.21597,-0.1374
16464,16625,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,VPSGMBDRGVHLRS-UHFFFAOYSA-N,-0.723,225.42043,-14.63109,421.46015,5.30283,-967.51988,-0.22484,-0.1404,-967.53071,-0.22222,-0.13875,1232.881993164,-1817.74551,-0.2429,-0.16833
16465,16626,Oc1c(O)c(O)cc(c12)cc3c(n2)c(O)ncc3,VQMUGZPOEFZAIG-UHFFFAOYSA-N,-2.974,450.95236,-46.24586,734.9722,7.87575,-4934.73082,-0.29037,-0.22614,-4934.77633,-0.27666,-0.20664,7843.16575928,-4311.35888,-0.28212,-0.22286
16466,16627,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)nc(c3)N,VQOKJHRNKHYXFL-UHFFFAOYSA-N,-4.026,355.43626,-41.55138,599.9732,6.76784,-3064.53986,-0.27813,-0.20582,-3064.58046,-0.26243,-0.18613,4059.65393691,-736.82795,-0.16781,-0.09942
16467,16628,Oc1cccc(c12)c(O)c3c(n2)c(O)ncc3,VRKOUZJOPXMXRX-UHFFFAOYSA-N,-3.143,233.47268,-14.27711,433.52005,5.4018,-1066.67609,-0.22645,-0.1458,-1066.6874,-0.22084,-0.14099,1354.894336004,-736.85117,-0.16007,-0.0866
16468,16629,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,VSWPFNNBKUPSMW-UHFFFAOYSA-N,-0.831,354.61034,-41.3841,602.5416,6.78892,-3064.5359,-0.25663,-0.19041,-3064.57589,-0.25287,-0.17599,4033.216674397,-796.39611,-0.18757,-0.10795
16469,16630,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,VTEMRGAZUCZWMN-UHFFFAOYSA-N,-0.796,314.38791,-64.45617,549.66444,6.35497,-1512.83491,-0.23374,-0.15984,-1512.89409,-0.23942,-0.16343,2714.788419144,-792.1568,-0.153,-0.09056
16470,16631,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,VTTAFCNZYVDMCK-UHFFFAOYSA-N,-0.989,334.12441,-46.56435,585.52948,6.64931,-2441.13837,-0.25731,-0.18263,-2441.18575,-0.24955,-0.16643,2943.015479227,-1324.47716,-0.24347,-0.17339
16471,16632,c1c(O)ccc(c12)cc3c(n2)c(O)nc(O)c3O,VUACGDALMCSRTN-UHFFFAOYSA-N,-2.928,261.23075,-44.16153,500.63681,5.95261,-1136.05758,-0.22815,-0.14998,-1136.09659,-0.23467,-0.15571,1901.609506033,-871.56464,-0.18683,-0.10208
16472,16633,c1ccc(F)c(c12)c(F)c3c(n2)cnc(F)c3,VUTQSCSPKWBAPX-UHFFFAOYSA-N,-3.717,215.39515,-36.71993,405.60357,5.17269,-796.37329,-0.18479,-0.11261,-796.41038,-0.19274,-0.12534,1114.790214852,-769.22999,-0.2155,-0.13388
16473,16634,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,VUUOGDRYDHLPCO-UHFFFAOYSA-N,-1.126,305.14509,-29.30055,527.72296,6.1749,-2441.11906,-0.25458,-0.18454,-2441.14647,-0.24206,-0.17583,3195.375840478,-3064.57959,-0.26065,-0.1905
16474,16635,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,VVKPEMRSRGYOHF-UHFFFAOYSA-N,-0.735,358.90068,-83.34311,665.87245,7.30866,-1889.58912,-0.2378,-0.16977,-1889.6662,-0.24669,-0.1741,3777.57727396,-3064.58499,-0.27684,-0.19835
16475,16636,c1cc(N)c(N)c(c12)c(N)c3c(n2)cncc3,VVMDHGSOEGOXPC-UHFFFAOYSA-N,-3.429,218.55203,-32.21298,407.0595,5.18464,-871.55851,-0.183,-0.10698,-871.59155,-0.1911,-0.11598,1269.966781807,-2078.0119,-0.24427,-0.1829
16476,16637,c1c(N)ccc(c12)c(N)c3c(n2)c(N)ncc3,VXHYYWOMXFVTFT-UHFFFAOYSA-N,-3.413,270.95582,-45.60864,487.70462,5.84648,-1136.08049,-0.23268,-0.16804,-1136.12149,-0.2394,-0.16131,1803.318701063,-946.72932,-0.18128,-0.10344
16477,16638,c1c(O)cc(O)c(c12)c(O)c3c(n2)cncc3,VXRNPFTZXRDOFY-UHFFFAOYSA-N,-3.177,219.20868,-26.27922,410.17155,5.21018,-681.51921,-0.1693,-0.10399,-681.54419,-0.17528,-0.11623,990.500287369,-871.57022,-0.17963,-0.11881
16478,16639,c1cc(N)c(N)c(c12)cc3c(n2)c(N)nc(c3)N,VXXSRPKOESIMJQ-UHFFFAOYSA-N,-3.679,213.39521,-16.12101,403.16535,5.15268,-769.21559,-0.21717,-0.13272,-769.22856,-0.21755,-0.13526,986.937396138,-1817.74361,-0.24097,-0.16192
16479,16640,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3,VYCIHRSDXBSJQB-UHFFFAOYSA-N,-3.086,339.55888,-71.89767,643.91594,7.12847,-1701.21411,-0.23774,-0.16742,-1701.28055,-0.24503,-0.17069,3227.509551747,-868.3902,-0.21833,-0.13763
16480,16641,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ncc3,VYMFSPPAZMYVQB-UHFFFAOYSA-N,-3.022,212.54775,-13.84668,402.06488,5.14365,-769.21852,-0.21504,-0.13519,-769.22832,-0.21666,-0.13729,992.138905886,-947.70514,-0.22569,-0.14698
16481,16642,c1ccc(F)c(c12)cc3c(n2)cncc3F,VYUOPZCHLJZRLH-UHFFFAOYSA-N,-3.564,226.122,-13.41875,421.23272,5.30096,-967.52504,-0.22009,-0.14326,-967.53519,-0.21749,-0.14114,1243.158558728,-947.71827,-0.23108,-0.15938
16482,16643,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,VZCIKWWXPLQMJK-UHFFFAOYSA-N,-0.972,311.78478,-62.6567,543.5887,6.30511,-1512.84727,-0.2408,-0.17331,-1512.90391,-0.24773,-0.16964,2735.022828336,-1324.49454,-0.23203,-0.15787
16483,16644,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,VZNVLTMMQRILAE-UHFFFAOYSA-N,-0.908,243.02969,-38.38365,445.17704,5.49747,-847.42481,-0.14188,-0.08852,-847.46499,-0.15316,-0.10428,1375.648802552,-947.71654,-0.2328,-0.16008
16484,16645,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,VZPKSQUMSHHSBB-UHFFFAOYSA-N,-2.281,223.77769,-13.38237,418.39499,5.27767,-967.5333,-0.21988,-0.14064,-967.54276,-0.21797,-0.14043,1250.562305347,-1512.86481,-0.23595,-0.15988
16485,16646,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)ncc3O,WAGASTGDZNCAHY-UHFFFAOYSA-N,-2.865,212.44927,-15.16141,400.38556,5.12987,-769.21389,-0.21528,-0.13372,-769.22564,-0.2168,-0.13676,995.141029897,-1066.6872,-0.22334,-0.14294
16486,16647,Oc1c(O)ccc(c12)cc3c(n2)cnc(O)c3O,WAPHNKDHRZVBOQ-UHFFFAOYSA-N,-3.055,384.92508,-39.89765,684.11121,7.45835,-3687.96068,-0.27989,-0.21036,-3687.99897,-0.26844,-0.18879,5186.744572598,-1136.10061,-0.2304,-0.15928
16487,16648,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3,WAZCMKUQLVOSHR-UHFFFAOYSA-N,-1.877,273.64775,-42.56846,490.39761,5.86858,-1136.07343,-0.22631,-0.1478,-1136.11082,-0.23306,-0.15363,1808.047628405,-847.44751,-0.15057,-0.08134
16488,16649,c1ccc(F)c(c12)cc3c(n2)c(F)ncc3F,WDHQULKTWNJVAP-UHFFFAOYSA-N,-3.682,232.54211,-13.6505,433.961,5.40542,-1066.67936,-0.22682,-0.14654,-1066.68905,-0.22168,-0.14217,1351.634894105,-3064.58346,-0.2776,-0.19787
16489,16650,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)cncc3,WFCLLVVXEBMFRS-UHFFFAOYSA-N,-3.168,223.91335,-14.01176,419.41966,5.28608,-967.52813,-0.22125,-0.14277,-967.53768,-0.21931,-0.14158,1235.253385546,-1701.26186,-0.23708,-0.17515
16490,16651,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cncc3,WFXSLBAXDFNVPR-UHFFFAOYSA-N,-3.069,225.90329,-47.42188,423.99431,5.32362,-946.71253,-0.17855,-0.10132,-946.76227,-0.18952,-0.11289,1362.885924203,-868.37834,-0.21676,-0.13496
16491,16652,O=C(O)c(c1)cc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,WGWPLVWVBGOCAT-UHFFFAOYSA-N,-2.674,213.26696,-28.29455,399.82968,5.12531,-796.38769,-0.18742,-0.11829,-796.41545,-0.1934,-0.12299,1127.431007757,-967.55639,-0.22178,-0.14038
16492,16653,O=C(O)c1ccc(C(=O)O)c(c12)cc3c(n2)cncc3,WHSWBJYQQCMJCH-UHFFFAOYSA-N,-3.107,249.87431,-37.61772,457.26722,5.59669,-947.69884,-0.22987,-0.15834,-947.73292,-0.23388,-0.14997,1397.720698525,-868.38291,-0.2186,-0.13501
16493,16654,O=C(O)c(c1)ccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,WHZFVEADCQDVMZ-UHFFFAOYSA-N,-2.986,226.98497,-29.69134,421.56402,5.30368,-736.82061,-0.17029,-0.10319,-736.85027,-0.17683,-0.11489,1112.126610045,-1701.23994,-0.23643,-0.16504
16494,16655,Fc1c(F)ccc(c12)c(F)c3c(n2)c(F)ncc3F,WIIJYFHHGYJZIP-UHFFFAOYSA-N,-4.216,222.98434,-14.90117,414.224,5.24344,-967.50965,-0.21958,-0.13979,-967.52032,-0.21828,-0.1401,1255.670933043,-1817.75506,-0.2504,-0.16875
16495,16656,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)cncc3C(=O)O,WIMRXDZHYQXQLQ-UHFFFAOYSA-N,-2.936,314.31534,-34.82467,545.21835,6.31848,-2441.12889,-0.25133,-0.18369,-2441.16063,-0.24802,-0.17428,3085.066181326,-947.70189,-0.22236,-0.13889
16496,16657,c1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3N,WIPSERJGHWONOP-UHFFFAOYSA-N,-4.13,235.11075,-32.78548,433.36835,5.40055,-792.1168,-0.168,-0.1033,-792.14878,-0.17395,-0.11438,1244.552579261,-736.84498,-0.15318,-0.08996
16497,16658,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,WIPVMCODELYXOO-UHFFFAOYSA-N,-0.972,295.70775,-37.40579,533.98356,6.22628,-1817.73477,-0.24734,-0.16051,-1817.77131,-0.23688,-0.15004,1994.184667696,-868.38851,-0.21913,-0.13913
16498,16659,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,WIQYYVRVKUCJKT-UHFFFAOYSA-N,-2.436,334.21921,-36.60221,571.78067,6.53647,-3064.51449,-0.26548,-0.19948,-3064.55031,-0.25415,-0.18684,4283.007584359,-721.23342,-0.18938,-0.11632
16499,16660,Fc1cccc(c12)c(F)c3c(n2)cncc3F,WKESOQMGJQTRDK-UHFFFAOYSA-N,-3.718,383.3184,-39.12191,657.95598,7.2437,-3687.94155,-0.28188,-0.21092,-3687.97984,-0.26623,-0.19204,5156.629338283,-1165.84407,-0.22771,-0.15086
16500,16661,c1c(F)ccc(c12)c(F)c3c(n2)c(F)nc(F)c3,WKEUORAYQIUSEU-UHFFFAOYSA-N,-4.201,225.21662,-14.59272,418.54143,5.27887,-967.52182,-0.22032,-0.14318,-967.53274,-0.21806,-0.1419,1246.146831106,-646.08613,-0.19822,-0.12634
16501,16662,c1c(F)cc(F)c(c12)c(F)c3c(n2)cncc3,WKRHOGVLTYYMDJ-UHFFFAOYSA-N,-3.687,216.12085,-33.09928,408.3269,5.19504,-796.38695,-0.18321,-0.11536,-796.41897,-0.19029,-0.12647,1102.635417266,-1817.74493,-0.24125,-0.16867
16502,16663,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,WKYJJZPWYWZVSV-UHFFFAOYSA-N,-2.181,233.88027,-38.2647,433.94049,5.40525,-792.12221,-0.15761,-0.09143,-792.16272,-0.17128,-0.10454,1239.856966858,-1066.69263,-0.22028,-0.14392
16503,16664,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,WMDXPRCQROLNIG-UHFFFAOYSA-N,-1.845,220.35892,-15.37746,415.83314,5.25665,-868.37453,-0.22157,-0.13835,-868.38635,-0.21953,-0.13719,1086.655989254,-1512.87458,-0.2444,-0.17258
16504,16665,c1cccc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,WMIZRPXRIQWUQX-UHFFFAOYSA-N,-3.178,238.6668,-37.73328,443.06997,5.48017,-792.13909,-0.14801,-0.08823,-792.17859,-0.1628,-0.10425,1225.134597254,-1172.21017,-0.16482,-0.10222
16505,16666,Nc1cccc(c12)c(N)c3c(n2)cnc(c3)N,WMKBGSMRTUQDCB-UHFFFAOYSA-N,-3.411,361.77728,-41.75803,611.48682,6.86233,-3064.54675,-0.26969,-0.19425,-3064.58987,-0.2537,-0.17153,3982.003681488,-967.53577,-0.22422,-0.1398
16506,16667,c1cc(F)cc(c12)cc3c(n2)cnc(F)c3F,WMLFFNHXTGAZRQ-UHFFFAOYSA-N,-3.702,253.81614,-35.75928,468.20801,5.68648,-947.68708,-0.22273,-0.14232,-947.71901,-0.22546,-0.1445,1391.324540459,-4934.78455,-0.28967,-0.22417
16507,16668,c1cc(O)c(O)c(c12)cc3c(n2)cncc3,WMPHKYKJTBQSHC-UHFFFAOYSA-N,-3.071,239.82029,-39.25234,437.10871,5.43125,-847.4153,-0.15221,-0.09326,-847.45612,-0.15997,-0.10546,1390.986383042,-3064.57367,-0.2771,-0.20427
16508,16669,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3F,WMTWGOJJXGJDEL-UHFFFAOYSA-N,-4.896,213.54161,-27.12151,401.86709,5.14203,-796.39486,-0.18391,-0.11079,-796.42053,-0.19162,-0.12098,1133.1065362,-1066.69424,-0.22576,-0.14508
16509,16670,Oc1cccc(c12)cc3c(n2)cncc3,WMWOCFWQSUEJBT-UHFFFAOYSA-N,-3.134,299.13699,-54.80417,532.62921,6.21517,-1324.45737,-0.22738,-0.15237,-1324.50686,-0.23767,-0.15595,2238.125878969,-3064.5724,-0.25724,-0.18897
16510,16671,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,WNBMDSDWHQKVLZ-UHFFFAOYSA-N,-1.122,249.63817,-40.35598,451.35388,5.54816,-902.7317,-0.14144,-0.07775,-902.77371,-0.15323,-0.09181,1531.776602035,-1512.86191,-0.23333,-0.15913
16511,16672,c1ccc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3F,WNOYKIJFTSQNCT-UHFFFAOYSA-N,-4.269,223.79373,-37.16471,414.64303,5.24688,-946.71616,-0.17548,-0.10515,-946.75466,-0.18253,-0.11413,1397.392873455,-2441.16737,-0.25775,-0.1814
16512,16673,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(c3)C(=O)O,WNUILWDVFUZWIA-UHFFFAOYSA-N,-2.963,225.47111,-33.63995,418.0132,5.27454,-736.8241,-0.16212,-0.09454,-736.85866,-0.17028,-0.10772,1120.861911332,-1136.07879,-0.22775,-0.14935
16513,16674,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,WPCPAKJUHRCFTL-UHFFFAOYSA-N,-2.894,334.26573,-45.63353,587.46555,6.6652,-2441.13835,-0.26371,-0.18321,-2441.1845,-0.24849,-0.16846,2914.179432897,-796.38984,-0.18426,-0.11226
16514,16675,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)ncc3,WPUVKZBAIPEGSE-UHFFFAOYSA-N,-4.107,354.75971,-38.0879,595.74379,6.73313,-3064.53139,-0.26541,-0.1958,-3064.56795,-0.25463,-0.18287,4089.919728338,-2441.14844,-0.25376,-0.18353
16515,16676,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(S(=O)(=O)O)c3S(=O)(=O)O,WQJFDZQZLNHXIG-UHFFFAOYSA-N,-0.767,337.2271,-73.39142,598.19223,6.75323,-1701.23018,-0.2359,-0.17854,-1701.29762,-0.2506,-0.17581,3216.83783561,-1889.62297,-0.23759,-0.16895
16516,16677,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,WQTKIQAXXWITTR-UHFFFAOYSA-N,-0.867,250.45799,-44.47077,455.03678,5.57838,-902.72129,-0.1426,-0.08784,-902.76759,-0.15407,-0.10281,1512.340410995,-871.5746,-0.18262,-0.1066
16517,16678,Fc1c(F)c(F)cc(c12)cc3c(n2)c(F)nc(F)c3,WRWIRDCHULJAKZ-UHFFFAOYSA-N,-4.458,267.83466,-46.31399,479.91945,5.78259,-1136.07516,-0.2332,-0.16317,-1136.11865,-0.2371,-0.15679,1834.062752312,-1136.10256,-0.23361,-0.16715
16518,16679,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,WRXHVOUBUZKDTC-UHFFFAOYSA-N,-0.993,213.91095,-32.3387,403.52274,5.15562,-796.39226,-0.18297,-0.11052,-796.42377,-0.19227,-0.12149,1125.792436515,-681.53495,-0.16908,-0.10386
16519,16680,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cnc(C(=O)O)c3C(=O)O,WSLPNIFROZLZOM-UHFFFAOYSA-N,-2.937,214.11039,-36.28684,403.12808,5.15238,-796.38044,-0.19396,-0.10974,-796.41784,-0.20169,-0.11906,1114.315783525,-769.2282,-0.21667,-0.13222
16520,16681,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3,WTZTWONUIBNBKJ-UHFFFAOYSA-N,-1.159,249.72683,-40.51798,451.34174,5.54806,-902.73453,-0.14411,-0.07604,-902.77697,-0.15761,-0.09002,1530.782443605,-1701.24529,-0.2371,-0.16653
16521,16682,c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,WUNFINSJXZPOEF-UHFFFAOYSA-N,-2.844,232.86395,-14.02836,432.52127,5.3936,-1066.67974,-0.22439,-0.14764,-1066.69016,-0.2187,-0.14343,1360.503634222,-769.23242,-0.21454,-0.13476
16522,16683,c1cc(O)c(O)c(c12)cc3c(n2)cncc3O,WUOOLAKPDAATFH-UHFFFAOYSA-N,-3.15,231.73388,-30.75814,425.93284,5.33953,-792.11922,-0.15508,-0.08847,-792.1517,-0.16444,-0.1008,1264.385801153,-967.54332,-0.21946,-0.14262
16523,16684,c1cccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,WVGBGYVNBVMHPK-UHFFFAOYSA-N,-1.117,294.87204,-56.15775,523.92637,6.14374,-1324.45922,-0.23195,-0.15378,-1324.50942,-0.2386,-0.15803,2225.974923617,-1512.87331,-0.24114,-0.17258
16524,16685,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,WVMMBHGMIZLHSR-UHFFFAOYSA-N,-2.293,369.75589,-39.52978,608.39137,6.83693,-3687.9144,-0.27063,-0.20951,-3687.95341,-0.25944,-0.19594,5387.502810576,-847.44343,-0.14171,-0.08832
16525,16686,Oc1cccc(c12)c(O)c3c(n2)c(O)ncc3O,WVPVOJAMHSYPHF-UHFFFAOYSA-N,-2.971,220.96814,-32.85997,414.36185,5.24457,-871.55095,-0.17472,-0.12028,-871.58353,-0.1811,-0.12669,1233.073485181,-967.55078,-0.21922,-0.1399
16526,16687,O=C(O)c1cccc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,WVTSYVMAFJJTHA-UHFFFAOYSA-N,-3.003,310.26964,-31.43431,534.4416,6.23004,-2441.13927,-0.25394,-0.1795,-2441.16718,-0.24992,-0.16807,3062.177266096,-769.22685,-0.21481,-0.13322
16527,16688,Nc1cc(N)cc(c12)cc3c(n2)cncc3,WVXKXODNJQXDOR-UHFFFAOYSA-N,-2.706,341.16699,-45.01263,592.58134,6.70718,-2441.14475,-0.2678,-0.18584,-2441.19107,-0.24705,-0.16429,2861.963111373,-3688.00298,-0.27951,-0.20852
16528,16689,Fc1cc(F)cc(c12)cc3c(n2)cncc3,WWGWZYYVBSZPTB-UHFFFAOYSA-N,-3.759,365.86235,-41.25239,633.38231,7.04203,-3064.55076,-0.27929,-0.201,-3064.59174,-0.25823,-0.17777,3913.316523183,-1136.09511,-0.22645,-0.14724
16529,16690,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,WWJMSZHGPMECNM-UHFFFAOYSA-N,-2.21,343.54153,-32.39246,618.00122,6.9158,-3064.53323,-0.26469,-0.19759,-3064.56246,-0.25507,-0.18183,4085.439615123,-1066.69744,-0.22606,-0.14579
16530,16691,c1cccc(c12)cc3c(n2)cnc(F)c3F,WWVVDYOKWQCBDD-UHFFFAOYSA-N,-3.707,307.16082,-57.38173,570.37764,6.52496,-1512.84018,-0.24263,-0.18495,-1512.89195,-0.24817,-0.17883,2765.411627056,-967.54548,-0.22057,-0.142
16531,16692,Fc1cccc(c12)cc3c(n2)c(F)nc(F)c3F,WWYCBQOGGVFTNA-UHFFFAOYSA-N,-4.033,289.58489,-52.35163,522.60237,6.13288,-1324.46777,-0.23497,-0.17253,-1324.51476,-0.24515,-0.16827,2256.787122558,-946.7314,-0.17804,-0.10082
16532,16693,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,WXKMNSPZMWTDEM-UHFFFAOYSA-N,-2.95,239.74607,-43.11668,440.66631,5.46045,-847.41373,-0.15652,-0.08643,-847.45999,-0.16657,-0.10061,1384.168227469,-796.4034,-0.18703,-0.11774
16533,16694,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)cnc(c3)N,WYHGITNGCMRFGB-UHFFFAOYSA-N,-3.938,222.99919,-14.88958,415.37307,5.25287,-967.50897,-0.21983,-0.14021,-967.51967,-0.21897,-0.14033,1254.697719628,-947.71702,-0.23091,-0.15758
16534,16695,c1ccc(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,WZGQVFJJXKDHKD-UHFFFAOYSA-N,-4.033,224.11825,-40.72375,415.66267,5.25525,-946.71336,-0.17857,-0.10389,-946.75599,-0.18755,-0.11388,1391.26434101,-736.83692,-0.17002,-0.103
16535,16696,Fc1cccc(c12)cc3c(n2)cncc3F,XADOASDQFDXLDA-UHFFFAOYSA-N,-3.561,224.15035,-35.60047,417.94825,5.274,-736.81643,-0.16866,-0.09443,-736.8543,-0.17989,-0.1075,1121.581522013,-967.52555,-0.21888,-0.13916
16536,16697,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,XAUJLYLGCQWCBB-UHFFFAOYSA-N,-0.838,230.28548,-13.37407,428.68612,5.36213,-1066.6818,-0.224,-0.14464,-1066.69099,-0.21997,-0.14208,1374.51199606,-2441.15735,-0.25189,-0.1827
16537,16698,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,XCDZWOUDMMUUKB-UHFFFAOYSA-N,-2.957,255.19413,-42.34926,466.32302,5.67101,-902.73471,-0.14706,-0.08575,-902.77861,-0.16109,-0.10054,1494.017358505,-792.13451,-0.16753,-0.10284
16538,16699,c1c(F)c(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3,XCLARTGWNUDRFN-UHFFFAOYSA-N,-4.529,226.84521,-46.19825,419.27224,5.28487,-1021.86536,-0.17013,-0.10732,-1021.91476,-0.18531,-0.11232,1532.048326791,-1817.75745,-0.2466,-0.15981
16539,16700,c1c(F)cc(F)c(c12)c(F)c3c(n2)cnc(F)c3,XDQKJHNBKVFYBV-UHFFFAOYSA-N,-4.209,234.53441,-44.72857,431.5777,5.38586,-1097.03763,-0.16994,-0.10011,-1097.08349,-0.17824,-0.11063,1665.099061658,-3064.54783,-0.26471,-0.19836
16540,16701,c1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)nc(c3)O,XDQMGWNPDBMHRU-UHFFFAOYSA-N,-3.009,216.40953,-14.8826,405.40708,5.17108,-868.36235,-0.21791,-0.13517,-868.37267,-0.21833,-0.13724,1126.4323554,-3687.9832,-0.28123,-0.20929
16541,16702,Oc1c(O)ccc(c12)c(O)c3c(n2)cncc3,XDRPVQGAIYRLHS-UHFFFAOYSA-N,-3.179,310.22733,-62.6556,587.37461,6.66445,-1512.83113,-0.23617,-0.16295,-1512.88809,-0.24256,-0.1665,2773.557382499,-967.54055,-0.21967,-0.14247
16542,16703,O=C(O)c1cccc(c12)cc3c(n2)cnc(c3)C(=O)O,XDUDMPAYVLZDCO-UHFFFAOYSA-N,-3.233,290.86398,-54.64153,520.10448,6.11238,-1324.46246,-0.23982,-0.17651,-1324.51192,-0.24422,-0.16974,2254.785072786,-796.40331,-0.18276,-0.11507
16543,16704,Nc1c(N)c(N)cc(c12)cc3c(n2)cncc3,XEBATJKCHOHCGY-UHFFFAOYSA-N,-3.143,345.72218,-75.61799,603.13919,6.79383,-1701.22299,-0.23664,-0.16382,-1701.29267,-0.24436,-0.16598,3151.666029986,-792.14049,-0.15737,-0.09127
16544,16705,Fc1cc(F)c(F)c(c12)c(F)c3c(n2)cncc3,XEUMKZYMHLSTCV-UHFFFAOYSA-N,-4.03,236.22671,-34.21301,436.90452,5.42957,-792.12521,-0.15565,-0.10155,-792.16,-0.16609,-0.11416,1231.579462284,-868.38944,-0.22101,-0.13788
16545,16706,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3,XFHJXIAMMNSCMR-UHFFFAOYSA-N,-1.222,228.91782,-30.26519,427.11475,5.34923,-736.82553,-0.15631,-0.10133,-736.85427,-0.16662,-0.11566,1102.405639247,-792.15753,-0.14799,-0.08824
16546,16707,Nc1c(N)c(N)c(N)c(c12)cc3c(n2)cncc3,XFRSEHFOKYRDRI-UHFFFAOYSA-N,-3.535,356.98883,-83.57227,644.7056,7.13495,-1889.60554,-0.23916,-0.18129,-1889.6834,-0.25368,-0.17921,3759.008484968,-3064.58289,-0.26917,-0.19281
16547,16708,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,XGTVIKOUXZQMEP-UHFFFAOYSA-N,-2.371,206.80056,-16.27652,393.19537,5.07086,-670.06539,-0.21444,-0.12822,-670.07832,-0.21768,-0.13223,869.790921317,-947.70491,-0.2225,-0.14186
16548,16709,c1ccc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,XHMXFHOLHQRSCF-UHFFFAOYSA-N,-1.048,351.47141,-39.59667,592.27848,6.70469,-3064.53019,-0.2665,-0.19524,-3064.56763,-0.25356,-0.18298,4092.492460469,-847.43348,-0.15192,-0.09285
16549,16710,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,XHXIFJVOKFMIRI-UHFFFAOYSA-N,-0.661,225.69966,-37.11794,422.58001,5.31202,-736.80967,-0.16955,-0.1061,-736.84766,-0.17544,-0.1187,1112.281136683,-796.41071,-0.18349,-0.11058
16550,16711,Fc1ccc(F)c(c12)cc3c(n2)c(F)ncc3F,XIMRTKWMAGTUQE-UHFFFAOYSA-N,-4.032,224.5695,-25.92379,416.19513,5.25962,-736.83096,-0.16145,-0.09117,-736.85662,-0.17236,-0.10147,1134.573074173,-1324.48237,-0.2275,-0.15185
16551,16712,c1cc(O)c(O)c(c12)cc3c(n2)cnc(c3)O,XJRMQBJQKCOJLB-UHFFFAOYSA-N,-2.959,232.65261,-13.46679,431.442,5.38474,-1066.67395,-0.22323,-0.14768,-1066.68412,-0.21935,-0.1429,1365.220987743,-902.75041,-0.14125,-0.07748
16552,16713,c1c(N)ccc(c12)c(N)c3c(n2)cnc(N)c3N,XKECDTIEJAHXKQ-UHFFFAOYSA-N,-3.676,236.21331,-35.50086,433.47986,5.40147,-792.12922,-0.15412,-0.09903,-792.16599,-0.16731,-0.11076,1242.68532525,-946.73394,-0.17494,-0.10471
16553,16714,c1c(F)c(F)cc(c12)cc3c(n2)cnc(F)c3,XKIMIQWYXABPQI-UHFFFAOYSA-N,-4.012,316.73191,-62.04905,549.16851,6.3509,-1512.85485,-0.2336,-0.17459,-1512.9109,-0.24807,-0.1721,2700.928084472,-736.83993,-0.16185,-0.09426
16554,16715,c1c(N)cc(N)c(c12)cc3c(n2)c(N)nc(c3)N,XKNAQJRAFVKPBZ-UHFFFAOYSA-N,-3.47,234.54027,-39.30185,430.06834,5.37347,-792.14168,-0.15645,-0.08328,-792.18099,-0.1678,-0.09642,1250.473388136,-2441.16784,-0.26389,-0.18204
16555,16716,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,XLBOVNBXRRRMCC-UHFFFAOYSA-N,-0.924,255.24926,-37.25262,472.18705,5.71913,-947.68453,-0.22234,-0.13949,-947.71842,-0.22443,-0.1419,1410.056932582,-3064.56696,-0.26438,-0.19446
16556,16717,c1cc(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)ncc3,XLGBKBPZXQPODI-UHFFFAOYSA-N,-3.236,233.00602,-43.71506,428.33117,5.35921,-1097.03656,-0.16389,-0.10719,-1097.08157,-0.17314,-0.11447,1679.888800913,-1701.26068,-0.23669,-0.17745
16557,16718,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cncc3,XLUYTSGCTKGWHM-UHFFFAOYSA-N,-4.081,371.63635,-38.03495,613.55574,6.87931,-3687.92587,-0.28064,-0.2168,-3687.96266,-0.26594,-0.19891,5389.798518828,-902.74276,-0.1423,-0.08759
16558,16719,c1cccc(c12)c(O)c3c(n2)cnc(O)c3O,XLVGABYIEHUDNT-UHFFFAOYSA-N,-3.156,209.87989,-23.86048,398.5327,5.11467,-626.21271,-0.18963,-0.11173,-626.23545,-0.1927,-0.12268,870.83239021,-1136.09676,-0.23374,-0.16236
16559,16720,c1ccc(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,XMCPOOSNXFCXEU-UHFFFAOYSA-N,-3.078,226.58054,-35.49558,419.13743,5.28376,-736.80669,-0.144,-0.10163,-736.84084,-0.152,-0.11377,1119.592828483,-796.41011,-0.18251,-0.11
16560,16721,Nc1cc(N)c(N)c(c12)c(N)c3c(n2)c(N)ncc3N,XMHDUYRVNCKCHI-UHFFFAOYSA-N,-4.078,245.60508,-43.79072,451.57186,5.54995,-847.44559,-0.14499,-0.07685,-847.4915,-0.16181,-0.09264,1359.321332071,-796.39525,-0.19358,-0.10935
16561,16722,Oc1c(O)cc(O)c(c12)c(O)c3c(n2)c(O)ncc3,XMZOKQCDJOUWSO-UHFFFAOYSA-N,-2.748,238.03026,-34.2526,439.00808,5.44684,-792.1253,-0.15461,-0.09362,-792.15782,-0.16468,-0.1097,1228.707186101,-902.75432,-0.14395,-0.07574
16562,16723,Nc1cc(N)cc(c12)c(N)c3c(n2)cncc3,XNKBDMSCCJXNAM-UHFFFAOYSA-N,-3.467,230.04818,-13.39462,427.39438,5.35153,-1066.6714,-0.22524,-0.14534,-1066.68007,-0.22218,-0.14189,1363.854207198,-1066.69852,-0.22359,-0.14686
16563,16724,O=S(=O)(O)c(c1)ccc(c12)cc3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,XOADIRFLRRQJPW-UHFFFAOYSA-N,-1.111,229.83097,-43.48281,425.87287,5.33904,-1021.87899,-0.16892,-0.10489,-1021.92384,-0.17767,-0.11408,1523.90589744,-792.13619,-0.15497,-0.08819
16564,16725,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,XOMOJVKWLCHSBL-UHFFFAOYSA-N,-0.985,216.67164,-14.57213,405.66094,5.17317,-868.37337,-0.21777,-0.13428,-868.38421,-0.21833,-0.13681,1132.030541945,-1324.48314,-0.23205,-0.15311
16565,16726,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(c3)C(=O)O,XOWYHGYLUFWTNR-UHFFFAOYSA-N,-2.222,220.77822,-34.73595,411.53087,5.22134,-871.55122,-0.17515,-0.11438,-871.58574,-0.18265,-0.12296,1248.579076597,-3687.95487,-0.26978,-0.2081
16566,16727,Nc1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cnc(c3)N,XOZMDVKYECDXLF-UHFFFAOYSA-N,-4.025,322.95199,-65.62251,573.3688,6.54951,-1512.83977,-0.23467,-0.16796,-1512.9008,-0.24327,-0.16417,2619.937927357,-871.56693,-0.17432,-0.11984
16567,16728,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)cc3c(n2)cncc3,XPSADGRVBWNCQF-UHFFFAOYSA-N,-2.933,234.39124,-13.36471,431.4419,5.38474,-1165.79811,-0.2267,-0.14763,-1165.80673,-0.22255,-0.14413,1530.179060227,-2441.16892,-0.25458,-0.17832
16568,16729,c1ccc(O)c(c12)c(O)c3c(n2)cnc(c3)O,XQFFHAPOWRBIHG-UHFFFAOYSA-N,-3.195,210.40572,-21.8507,395.88402,5.09293,-721.24216,-0.19379,-0.1202,-721.26179,-0.20012,-0.12566,1006.091295283,-2441.1731,-0.26679,-0.18468
16569,16730,c1c(O)c(O)cc(c12)c(O)c3c(n2)cncc3,XQGFBORGDUJZGI-UHFFFAOYSA-N,-3.084,205.66168,-15.60185,390.74837,5.05078,-670.06467,-0.21257,-0.1289,-670.07627,-0.21571,-0.13416,880.512900466,-3064.58576,-0.27783,-0.19937
16570,16731,Nc1c(N)cc(N)c(c12)c(N)c3c(n2)c(N)ncc3N,XQGJAAQKBXDLOE-UHFFFAOYSA-N,-4.078,222.49165,-41.69126,420.16223,5.29217,-871.55699,-0.18219,-0.10631,-871.59888,-0.19294,-0.11745,1219.705820518,-3064.56858,-0.26493,-0.19631
16571,16732,Fc1cc(F)c(F)c(c12)cc3c(n2)c(F)nc(F)c3,XQYOWQGXSBCXAS-UHFFFAOYSA-N,-4.307,356.53685,-44.62897,599.27468,6.76211,-3064.55006,-0.26911,-0.19623,-3064.59493,-0.25872,-0.1794,4072.701482296,-1512.86719,-0.24328,-0.18394
16572,16733,Nc1ccc(N)c(c12)c(N)c3c(n2)cncc3N,XRCXEZYDPFJXFT-UHFFFAOYSA-N,-3.699,294.19933,-56.13741,523.37022,6.13918,-1324.46306,-0.24126,-0.17238,-1324.51439,-0.24394,-0.16591,2211.542168154,-1324.49111,-0.23564,-0.17155
16573,16734,c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,XRMDCLKSLCSUSE-UHFFFAOYSA-N,-2.675,320.30247,-32.24396,554.44361,6.39419,-2441.14388,-0.26414,-0.18626,-2441.175,-0.24668,-0.16666,3005.528483306,-847.43189,-0.15617,-0.08619
16574,16735,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,XRYQYBWOXVXFHH-UHFFFAOYSA-N,-0.501,266.74592,-44.48221,477.84472,5.76556,-1136.07232,-0.23702,-0.16553,-1136.11267,-0.23739,-0.16069,1834.230303321,-967.52595,-0.2191,-0.13943
16575,16736,Oc1c(O)cc(O)c(c12)cc3c(n2)cnc(c3)O,XSEDTPKPDOYBJO-UHFFFAOYSA-N,-2.917,269.66612,-46.17362,481.96021,5.79934,-1136.07217,-0.23115,-0.15954,-1136.11643,-0.23614,-0.15569,1834.926124085,-946.73129,-0.17801,-0.10327
16576,16737,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cncc3S(=O)(=O)O,XSQIXCKCNDHKSJ-UHFFFAOYSA-N,-1.13,227.72147,-34.82666,425.86719,5.33899,-736.81822,-0.16123,-0.10022,-736.85223,-0.16976,-0.11637,1100.11503226,-736.83247,-0.16847,-0.09411
16577,16738,c1cc(S(=O)(=O)O)cc(c12)cc3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,XTFAJCBNEWBXGB-UHFFFAOYSA-N,-1.065,220.81525,-32.9412,414.06702,5.24215,-871.55036,-0.17429,-0.11971,-871.58307,-0.18073,-0.1268,1233.252759045,-1066.69958,-0.22323,-0.14395
16578,16739,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)cc3c(n2)cnc(c3)S(=O)(=O)O,XTJRJWWMXGFDQS-UHFFFAOYSA-N,-0.909,307.7255,-62.56266,551.27198,6.36816,-1512.83433,-0.23894,-0.17386,-1512.89105,-0.2461,-0.16994,2773.567935404,-902.75599,-0.14662,-0.08544
16579,16740,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,XUGVIMJGYFZVPM-UHFFFAOYSA-N,-0.86,341.09632,-44.70006,594.82763,6.72562,-2441.14247,-0.2674,-0.1851,-2441.18884,-0.24704,-0.16455,2878.115470621,-1021.88455,-0.16969,-0.10664
16580,16741,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3,XUPWVFCTXQVPPL-UHFFFAOYSA-N,-2.759,405.14584,-52.76126,670.23549,7.34447,-3687.95622,-0.28639,-0.20863,-3688.01012,-0.26765,-0.18699,5095.758021479,-1097.058,-0.16929,-0.09952
16581,16742,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,XUXYCGNAQTVJRU-UHFFFAOYSA-N,-3.204,292.8513,-54.32045,518.4009,6.0984,-1324.46042,-0.2329,-0.15547,-1324.50804,-0.23887,-0.15904,2235.163635071,-868.37634,-0.21732,-0.13468
16582,16743,c1c(N)c(N)c(N)c(c12)c(N)c3c(n2)cncc3N,XUZPJDPXGNHWOS-UHFFFAOYSA-N,-4.075,211.53837,-14.83354,399.17149,5.11991,-769.22059,-0.21742,-0.13102,-769.231,-0.21938,-0.13462,994.16531835,-1512.85821,-0.23566,-0.16206
16583,16744,Fc1c(F)cc(F)c(c12)c(F)c3c(n2)cncc3,XVKZAIQIEAVTFH-UHFFFAOYSA-N,-4.036,390.17844,-40.36729,659.21649,7.25404,-3687.93546,-0.27622,-0.2027,-3687.97483,-0.26076,-0.18171,5045.115917588,-1324.48622,-0.24063,-0.17567
16584,16745,Oc1cc(O)cc(c12)c(O)c3c(n2)c(O)ncc3O,XWFDUFAVFBICJO-UHFFFAOYSA-N,-2.724,271.52548,-43.63999,488.59383,5.85378,-1136.09273,-0.23213,-0.16808,-1136.13034,-0.24092,-0.1615,1777.78632767,-1701.25483,-0.23648,-0.16305
16585,16746,c1c(N)cc(N)c(c12)c(N)c3c(n2)cncc3,XWYMCIZCDJLSKZ-UHFFFAOYSA-N,-3.43,291.57782,-52.03164,512.19379,6.04746,-1324.46992,-0.242,-0.16981,-1324.516,-0.24551,-0.16702,2234.860245984,-792.14392,-0.15536,-0.10135
16586,16747,c1cc(F)c(F)c(c12)c(F)c3c(n2)c(F)nc(F)c3,XXYIQNKNPPBUFM-UHFFFAOYSA-N,-4.296,236.82921,-12.65576,438.47769,5.44249,-1165.83003,-0.22751,-0.14827,-1165.83823,-0.22318,-0.14293,1503.666826269,-736.84282,-0.15619,-0.10129
16587,16748,c1c(N)c(N)c(N)c(c12)cc3c(n2)c(N)nc(N)c3N,XYDSETOCBDUZMK-UHFFFAOYSA-N,-3.999,216.4337,-36.23117,403.57217,5.15602,-871.55274,-0.1755,-0.11459,-871.59083,-0.18994,-0.11779,1273.254299873,-1889.63919,-0.23929,-0.18018
16588,16749,c1c(O)c(O)c(O)c(c12)c(O)c3c(n2)c(O)ncc3O,XYNXHPURHZNHEB-UHFFFAOYSA-N,-3.025,313.40251,-34.32407,541.13557,6.28498,-2441.13171,-0.25868,-0.18411,-2441.16295,-0.24916,-0.17399,3073.88462347,-670.07675,-0.21406,-0.12783
16589,16750,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)c(O)nc(O)c3O,XYQCZJXHHUUZSL-UHFFFAOYSA-N,-2.878,211.02464,-28.379,399.60667,5.12348,-721.2267,-0.18696,-0.11402,-721.25464,-0.19734,-0.12479,1000.461568804,-3064.56572,-0.26533,-0.19389
16590,16751,c1cc(F)c(F)c(c12)c(F)c3c(n2)cncc3,XYTYQOSMRSNAJI-UHFFFAOYSA-N,-3.885,311.66817,-61.09876,563.73698,6.47046,-1512.82277,-0.23334,-0.15952,-1512.87833,-0.23859,-0.16476,2767.129364686,-736.8255,-0.16912,-0.10585
16591,16752,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cncc3C(=O)O,XYVVXSVDJIHEOS-UHFFFAOYSA-N,-2.797,320.62764,-65.71348,561.4331,6.45155,-1512.85502,-0.23438,-0.17427,-1512.91623,-0.2481,-0.16905,2658.334970575,-736.84653,-0.16117,-0.09093
16592,16753,O=C(O)c1ccc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,XZDKIZUSZCUNNV-UHFFFAOYSA-N,-3.154,305.80457,-61.58574,560.77049,6.44612,-1512.83129,-0.24423,-0.17695,-1512.88768,-0.24411,-0.17392,2812.279127785,-1066.6924,-0.22257,-0.14708
16593,16754,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,XZZUMNAHKUNHEK-UHFFFAOYSA-N,-2.427,226.72673,-31.52763,420.79948,5.2974,-736.81527,-0.15798,-0.10749,-736.84678,-0.16551,-0.11865,1116.538025047,-792.14752,-0.15386,-0.09869
16594,16755,Nc1c(N)ccc(c12)cc3c(n2)cnc(N)c3N,YAFQOFRNBTUROJ-UHFFFAOYSA-N,-3.52,389.52914,-41.43425,674.08158,7.37604,-3687.94966,-0.28838,-0.21057,-3687.99085,-0.26744,-0.18681,5090.074350954,-1512.88172,-0.23431,-0.17367
16595,16756,Nc1c(N)ccc(c12)cc3c(n2)cnc(c3)N,YALMBJDGCCJXBP-UHFFFAOYSA-N,-3.215,266.98125,-43.48927,482.80506,5.80627,-1136.0712,-0.22967,-0.15123,-1136.10946,-0.23504,-0.15667,1837.359366146,-792.15801,-0.15629,-0.08308
16596,16757,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,YAMYZUFKSWGRGN-UHFFFAOYSA-N,-2.293,219.75088,-26.60771,413.31022,5.23594,-681.52965,-0.1697,-0.10092,-681.55526,-0.18164,-0.11142,989.112359632,-947.70311,-0.22214,-0.1391
16597,16758,c1c(F)ccc(c12)cc3c(n2)cncc3,YANAZQCHZYWBKA-UHFFFAOYSA-N,-3.623,212.31679,-16.02655,400.21196,5.12845,-769.2132,-0.21347,-0.13384,-769.22579,-0.21469,-0.13696,996.632335863,-1097.05626,-0.16344,-0.10668
16598,16759,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,YCCNXEBOFIMGRC-UHFFFAOYSA-N,-0.984,245.34781,-38.28056,449.96423,5.53675,-847.42392,-0.15476,-0.09596,-847.46279,-0.16441,-0.10991,1364.443163682,-3687.96668,-0.28023,-0.21509
16599,16760,c1cc(N)c(N)c(c12)cc3c(n2)cncc3N,YCDYRXNEIJMVIJ-UHFFFAOYSA-N,-3.395,246.5042,-40.65485,451.40178,5.54855,-847.44121,-0.14191,-0.08962,-847.48307,-0.15503,-0.10424,1364.6164821,-626.22521,-0.18927,-0.11156
16600,16761,c1cccc(c12)c(N)c3c(n2)c(N)ncc3N,YDBVGGAZCQUNRZ-UHFFFAOYSA-N,-3.28,224.30423,-35.33748,418.17548,5.27587,-736.81505,-0.16692,-0.09428,-736.85249,-0.17616,-0.10667,1120.081254285,-736.82212,-0.14397,-0.10144
16601,16762,Fc1c(F)ccc(c12)cc3c(n2)c(F)nc(F)c3F,YEJWELMBKFUXJA-UHFFFAOYSA-N,-4.412,288.94252,-38.14759,519.83491,6.11017,-1817.73197,-0.24495,-0.15845,-1817.76754,-0.23864,-0.15356,2064.65482604,-847.4648,-0.14485,-0.07662
16602,16763,Nc1c(N)ccc(c12)cc3c(n2)c(N)ncc3N,YEXBERBNKXEHHI-UHFFFAOYSA-N,-3.685,412.69916,-44.46432,677.52128,7.40426,-4311.32593,-0.2776,-0.22465,-4311.36989,-0.26741,-0.20475,6586.76084215,-792.14297,-0.15432,-0.09346
16603,16764,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3C(=O)O,YFGULBYZFQOWPE-UHFFFAOYSA-N,-2.949,247.03091,-40.05245,454.17273,5.57129,-847.43467,-0.14601,-0.09001,-847.4774,-0.16026,-0.10509,1360.965040035,-1066.68945,-0.22448,-0.14469
16604,16765,Nc1cc(N)cc(c12)c(N)c3c(n2)c(N)ncc3,YFKCHNCVTPAILF-UHFFFAOYSA-N,-3.691,222.78781,-40.5759,415.80265,5.2564,-946.70859,-0.17685,-0.11011,-946.74982,-0.18601,-0.11876,1385.430105471,-1021.90018,-0.1683,-0.10416
16605,16766,c1cccc(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,YFWHPBKRJUVGIW-UHFFFAOYSA-N,-3.12,245.94704,-36.94098,449.59193,5.5337,-847.43445,-0.14807,-0.0955,-847.47257,-0.15947,-0.10858,1376.278305307,-868.38937,-0.21717,-0.13363
16606,16767,Oc1cc(O)c(O)c(c12)c(O)c3c(n2)c(O)nc(O)c3O,YFXPEUJUISRCAA-UHFFFAOYSA-N,-2.863,226.14368,-14.15836,424.12464,5.32469,-967.53177,-0.22265,-0.14292,-967.54211,-0.21899,-0.14074,1225.992039023,-871.5677,-0.17474,-0.11391
16607,16768,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,YFYZRTDRAXPNQD-UHFFFAOYSA-N,-0.786,318.74713,-35.31344,549.80148,6.3561,-2441.13452,-0.25023,-0.17579,-2441.1679,-0.24689,-0.16378,2993.33913961,-1512.86966,-0.23523,-0.16695
16608,16769,c1cc(N)cc(c12)cc3c(n2)cncc3,YGSBCIAIPOEPMZ-UHFFFAOYSA-N,-2.623,294.42235,-54.99807,526.99646,6.16894,-1324.46314,-0.23256,-0.15909,-1324.51225,-0.2417,-0.16277,2216.694195657,-1165.8164,-0.22583,-0.14676
16609,16770,Nc1ccc(N)c(c12)cc3c(n2)cncc3N,YGWPGTAJDVYCQX-UHFFFAOYSA-N,-3.427,324.4602,-35.66566,567.88612,6.50451,-2441.13944,-0.25914,-0.17743,-2441.17328,-0.24421,-0.16445,2916.1568554,-721.25651,-0.1935,-0.11971
16610,16771,c1c(N)c(N)cc(c12)c(N)c3c(n2)c(N)nc(c3)N,YHHLHRMXKCHNAK-UHFFFAOYSA-N,-3.987,249.95701,-42.53564,453.43343,5.56522,-902.72943,-0.14621,-0.0761,-902.77338,-0.15985,-0.09069,1521.18309443,-670.07582,-0.21219,-0.12849
16611,16772,Nc1cc(N)c(N)c(c12)cc3c(n2)cnc(c3)N,YHLCOOGIUHUVAX-UHFFFAOYSA-N,-3.645,206.31732,-25.05215,389.66677,5.0419,-626.21427,-0.18831,-0.10825,-626.23903,-0.19479,-0.11599,890.184812795,-871.57455,-0.18176,-0.10588
16612,16773,c1c(F)c(F)cc(c12)c(F)c3c(n2)cnc(F)c3F,YHOASUPMRLMALC-UHFFFAOYSA-N,-4.524,360.04268,-42.87743,625.92235,6.9808,-3064.5448,-0.27353,-0.19127,-3064.58569,-0.25845,-0.17481,3935.803186314,-3064.58479,-0.26888,-0.19473
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16614,16775,c1ccc(F)c(c12)c(F)c3c(n2)c(F)ncc3,YJSCSCUSJDEHBU-UHFFFAOYSA-N,-3.688,411.38203,-43.85353,661.61125,7.27369,-4311.31097,-0.26666,-0.21872,-4311.3533,-0.26489,-0.20356,6704.275334737,-2441.17375,-0.26307,-0.18496
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16616,16777,O=C(O)c(c1)c(C(=O)O)cc(c12)cc3c(n2)c(C(=O)O)nc(C(=O)O)c3C(=O)O,YKDGRISPJKSNOH-UHFFFAOYSA-N,-2.89,220.05362,-36.60284,411.27475,5.21924,-871.53696,-0.1751,-0.11665,-871.57443,-0.18262,-0.12575,1245.952898046,-1136.09425,-0.23167,-0.15882
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16618,16779,Oc1cccc(c12)cc3c(n2)c(O)ncc3,YMCOMPHKSNLVIF-UHFFFAOYSA-N,-3.066,228.50347,-37.58033,423.13718,5.31659,-1021.8739,-0.17541,-0.10694,-1021.91181,-0.1829,-0.11525,1518.146612424,-871.56654,-0.17393,-0.11929
16619,16780,c1ccc(F)c(c12)cc3c(n2)cncc3,YMFXUHYIAYEWPS-UHFFFAOYSA-N,-3.609,430.13421,-54.62252,745.18153,7.95954,-4311.33393,-0.28093,-0.21632,-4311.3903,-0.27124,-0.19426,6369.741572151,-1512.86039,-0.23967,-0.17294
16620,16781,c1c(O)c(O)cc(c12)cc3c(n2)c(O)nc(c3)O,YMJHEMXEZFTBDV-UHFFFAOYSA-N,-2.996,231.2683,-12.85704,430.46623,5.37674,-1066.66708,-0.22623,-0.14837,-1066.67505,-0.22207,-0.14417,1354.9810318,-2441.17179,-0.26637,-0.18388
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16622,16783,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cnc(c3)C(=O)O,YNOXAOYQORRZKH-UHFFFAOYSA-N,-3.075,306.63766,-63.08618,581.92186,6.6197,-1512.8277,-0.2353,-0.16172,-1512.88478,-0.24305,-0.16623,2782.690115781,-1324.48418,-0.23235,-0.15494
16623,16784,O=S(=O)(O)c1cccc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,YNZYKDMKSJIEBH-UHFFFAOYSA-N,-1.013,268.96197,-42.06858,484.54427,5.82054,-1136.05855,-0.227,-0.15124,-1136.09621,-0.22913,-0.15577,1866.047758672,-769.23308,-0.21693,-0.13063
16624,16785,O=C(O)c1c(C(=O)O)ccc(c12)c(C(=O)O)c3c(n2)cncc3,YOEHGGSESBTVAA-UHFFFAOYSA-N,-2.987,374.58652,-53.19934,658.05472,7.24451,-3064.53929,-0.2765,-0.1999,-3064.59401,-0.25972,-0.17932,3906.478399559,-3687.97871,-0.27613,-0.20094
16625,16786,O=C(O)c1c(C(=O)O)ccc(c12)cc3c(n2)c(C(=O)O)ncc3,YOEUSDXIYLIJPL-UHFFFAOYSA-N,-2.949,333.36449,-45.49363,583.33296,6.63128,-2441.13118,-0.25857,-0.17788,-2441.17594,-0.24761,-0.16644,2891.099438361,-1136.11319,-0.23297,-0.16724
16626,16787,c1cc(N)c(N)c(c12)cc3c(n2)cnc(c3)N,YQLUVEPLTOIEIX-UHFFFAOYSA-N,-3.215,417.94187,-45.73433,705.68535,7.6354,-4311.30567,-0.28974,-0.22919,-4311.35192,-0.27425,-0.20924,6588.016770902,-1324.49298,-0.24251,-0.16904
16627,16788,Oc1cc(O)c(O)c(c12)cc3c(n2)cnc(c3)O,YRCSDDOKWLHOBS-UHFFFAOYSA-N,-2.884,223.50132,-14.1182,417.98251,5.27429,-967.52366,-0.22044,-0.14187,-967.53333,-0.21825,-0.14102,1240.967407651,-1165.84808,-0.22673,-0.14753
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16630,16791,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,YSRJIIVVPLLOML-UHFFFAOYSA-N,-0.563,212.58129,-15.32521,401.95543,5.14275,-769.21921,-0.21724,-0.1336,-769.23043,-0.21862,-0.13608,985.95870343,-721.2424,-0.18644,-0.11366
16631,16792,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,YTDXHROUXRHSHR-UHFFFAOYSA-N,-3.067,222.66555,-32.37474,412.70494,5.23097,-946.70436,-0.17801,-0.10802,-946.7375,-0.18146,-0.11731,1398.81648691,-1512.84979,-0.23261,-0.15879
16632,16793,c1cc(F)cc(c12)c(F)c3c(n2)cncc3,YTHPZQSEVFUFGB-UHFFFAOYSA-N,-3.767,218.82195,-15.62365,411.02971,5.21723,-868.35914,-0.2177,-0.13833,-868.3711,-0.21756,-0.13888,1113.941906593,-1512.88283,-0.23506,-0.17331
16633,16794,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)cc3c(n2)cnc(S(=O)(=O)O)c3S(=O)(=O)O,YTSZZVFOYUKJMF-UHFFFAOYSA-N,-0.748,297.22821,-54.26442,531.50737,6.20596,-1324.45233,-0.22996,-0.15271,-1324.50228,-0.23543,-0.15541,2227.586087398,-1512.85737,-0.24408,-0.17621
16634,16795,O=C(O)c1cc(C(=O)O)cc(c12)cc3c(n2)cncc3C(=O)O,YUUIDSOOYNTDFS-UHFFFAOYSA-N,-3.027,216.07988,-26.73907,403.52229,5.15561,-681.53289,-0.17014,-0.09545,-681.55829,-0.18087,-0.10376,1009.334262043,-736.83092,-0.15784,-0.10728
16635,16796,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)cc3c(n2)cncc3C(=O)O,YWRSGJGUALEQGF-UHFFFAOYSA-N,-3.203,274.2095,-46.77126,499.10977,5.94008,-1136.07763,-0.23063,-0.15003,-1136.1189,-0.23414,-0.15229,1768.821595116,-3687.99212,-0.28683,-0.20867
16636,16797,c1c(F)c(F)cc(c12)c(F)c3c(n2)c(F)nc(F)c3F,YWTHEIVHCFFMHO-UHFFFAOYSA-N,-4.866,269.55976,-43.69674,485.1775,5.82574,-1136.08376,-0.23313,-0.16927,-1136.12252,-0.23884,-0.16365,1817.569135209,-1136.09205,-0.22958,-0.15064
16637,16798,c1ccc(O)c(c12)c(O)c3c(n2)c(O)ncc3O,YYWXMRXKLNUXKD-UHFFFAOYSA-N,-2.87,219.01844,-15.23691,411.66136,5.22241,-868.37207,-0.22026,-0.13685,-868.38371,-0.21922,-0.13738,1110.630142364,-681.54624,-0.1695,-0.10076
16638,16799,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cncc3S(=O)(=O)O,YZYZDYZTDUNIKD-UHFFFAOYSA-N,-1.182,228.51779,-34.0053,426.52453,5.34439,-736.82254,-0.14282,-0.09694,-736.85613,-0.15874,-0.10955,1107.446712146,-769.2267,-0.21299,-0.13334
16639,16800,c1cccc(c12)cc3c(n2)c(O)ncc3O,ZAAUAKXOHWBMDO-UHFFFAOYSA-N,-3.066,381.50008,-42.36937,644.96322,7.13707,-3687.9192,-0.27525,-0.21656,-3687.96188,-0.26475,-0.19578,5288.619038872,-847.44366,-0.15414,-0.09567
16640,16801,c1cc(C(=O)O)c(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,ZAJVEGBZMLFUSB-UHFFFAOYSA-N,-2.913,315.15589,-62.05096,599.14718,6.76106,-1512.83427,-0.23561,-0.16375,-1512.89057,-0.24297,-0.16683,2736.204763808,-847.45966,-0.14187,-0.08959
16641,16802,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)nc(c3)C(=O)O,ZBMZQSZVWZJBEG-UHFFFAOYSA-N,-2.993,205.14297,-17.64495,388.64723,5.03354,-572.09403,-0.12239,-0.05572,-572.11521,-0.12896,-0.06328,798.684147856,-736.83108,-0.16655,-0.09412
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16649,16810,Nc1c(N)cc(N)c(c12)cc3c(n2)c(N)nc(c3)N,ZFWFUSFXKUNHRG-UHFFFAOYSA-N,-4.006,321.41298,-39.58776,557.74933,6.42132,-2442.35433,-0.17751,-0.12336,-2442.40102,-0.16681,-0.11331,3123.696081452,-1324.48714,-0.23301,-0.15835
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16652,16813,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,ZGYVASHQBDBQHI-UHFFFAOYSA-N,-0.835,337.49019,-65.6768,607.02823,6.82574,-1702.47075,-0.20028,-0.14434,-1702.53413,-0.19023,-0.13707,3241.372976628,-626.22613,-0.18806,-0.10807
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16655,16816,Nc1ccc(N)c(c12)cc3c(n2)c(N)nc(N)c3N,ZHLHIWAZKWFJKD-UHFFFAOYSA-N,-4.002,249.04213,-39.84689,454.95753,5.57773,-848.57347,-0.10324,-0.04213,-848.62087,-0.11558,-0.05361,1406.96862794,-4311.35778,-0.26682,-0.21688
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16661,16822,c1cccc(c12)c(N)c3c(n2)cncc3,ZKNUPSBFBZJMQP-UHFFFAOYSA-N,-2.944,394.68046,-57.30719,653.76933,7.20934,-3689.15649,-0.22089,-0.16207,-3689.22193,-0.20218,-0.14275,5295.825393,-1066.68516,-0.22548,-0.14773
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16665,16826,c1cccc(c12)cc3c(n2)c(F)nc(F)c3F,ZNJBHFWSYFDGLF-UHFFFAOYSA-N,-3.783,410.43973,-46.40499,656.12277,7.22865,-4312.55094,-0.22078,-0.16262,-4312.60479,-0.20643,-0.14633,6783.173936744,-3064.57361,-0.27514,-0.19832
16666,16827,Oc1cc(O)c(O)c(c12)cc3c(n2)cncc3O,ZNMJWMGHGULSJH-UHFFFAOYSA-N,-3.036,228.82766,-19.33188,423.63657,5.32069,-968.69366,-0.14002,-0.07836,-968.71764,-0.13686,-0.07679,1269.222930757,-2441.1604,-0.25763,-0.1769
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16668,16829,Oc1c(O)c(O)cc(c12)c(O)c3c(n2)cnc(O)c3O,ZOOFTRHMHJORCA-UHFFFAOYSA-N,-3.034,268.25755,-50.20695,477.97688,5.76665,-1137.26597,-0.1662,-0.1082,-1137.32282,-0.16063,-0.10842,1856.836828404,-967.53915,-0.21988,-0.14141
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16671,16832,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,ZQUOJFZNQVWTIH-UHFFFAOYSA-N,-0.718,229.97872,-15.56691,426.78957,5.34656,-968.70976,-0.14386,-0.07705,-968.72825,-0.14063,-0.07656,1263.291149099,-769.23147,-0.21677,-0.13307
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16673,16834,c1cccc(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,ZRIKSMAOEBZQMN-UHFFFAOYSA-N,-2.751,217.07832,-16.82267,406.40152,5.17924,-770.40317,-0.1328,-0.0678,-770.42339,-0.13509,-0.07129,1027.004665803,-868.3748,-0.21708,-0.13769
16674,16835,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,ZRMFYESZFVSRMK-UHFFFAOYSA-N,-0.983,225.1237,-37.71661,419.08399,5.28333,-872.70352,-0.11781,-0.0558,-872.7469,-0.12716,-0.06418,1286.943189484,-1324.47695,-0.23002,-0.15217
16675,16836,O=S(=O)(O)c(c1)ccc(c12)c(S(=O)(=O)O)c3c(n2)cnc(c3)S(=O)(=O)O,ZRVIKZAMAXYEIH-UHFFFAOYSA-N,-1.11,224.12911,-39.87281,416.1819,5.25951,-872.70264,-0.11276,-0.05317,-872.74851,-0.12219,-0.06357,1275.482898761,-681.54771,-0.17005,-0.09538
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16678,16839,c1cccc(c12)cc3c(n2)cnc(F)c3,ZURWLDCSRFIVBG-UHFFFAOYSA-N,-3.597,280.42519,-48.78246,507.34185,6.00764,-1137.28744,-0.1531,-0.11961,-1137.33901,-0.15328,-0.1196,1777.102047527,-868.38716,-0.21967,-0.1363
16679,16840,c1cc(S(=O)(=O)O)cc(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)nc(c3)S(=O)(=O)O,ZUXYGKHIUCSRNE-UHFFFAOYSA-N,-0.985,219.59113,-36.33866,409.72121,5.20649,-797.5505,-0.11294,-0.05053,-797.59231,-0.12063,-0.05887,1143.555753554,-736.83766,-0.14277,-0.09683
16680,16841,c1c(F)cc(F)c(c12)cc3c(n2)cncc3,ZVDXCTFSSTVBEW-UHFFFAOYSA-N,-3.634,215.26634,-21.46571,406.12094,5.17694,-627.39041,-0.12178,-0.05481,-627.41531,-0.12842,-0.06302,911.658175884,-3687.96055,-0.27536,-0.21474
16681,16842,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(n2)cncc3,ZVNLPNMTOKNBGV-UHFFFAOYSA-N,-2.836,289.73792,-50.66811,524.33345,6.14708,-1325.67765,-0.17507,-0.12508,-1325.73096,-0.17336,-0.12488,2347.88308407,-1512.86084,-0.23528,-0.16291
16682,16843,Fc1c(F)cc(F)c(c12)cc3c(n2)cncc3,ZWBUAFRMCLBKAN-UHFFFAOYSA-N,-3.869,251.88965,-31.77438,461.47309,5.6312,-1195.51579,-0.14464,-0.08498,-1195.5534,-0.14048,-0.08525,1376.762992273,-572.10225,-0.12242,-0.05604
16683,16844,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)cc3c(n2)c(C(=O)O)ncc3,ZXHXYCKBQQZJAU-UHFFFAOYSA-N,-3.114,214.62328,-30.7723,402.52868,5.14746,-722.39883,-0.12019,-0.05028,-722.43417,-0.12714,-0.05996,1028.307343464,-848.59472,-0.11162,-0.04553
16684,16845,c1cccc(c12)c(N)c3c(n2)c(N)ncc3,ZXIUOBCRYTUZPE-UHFFFAOYSA-N,-2.878,398.6709,-49.81691,653.45193,7.20673,-3689.15718,-0.21127,-0.15376,-3689.21354,-0.19435,-0.13732,5235.243501754,-1137.30007,-0.16718,-0.10953
16685,16846,c1cc(C(=O)O)cc(c12)cc3c(n2)cnc(C(=O)O)c3C(=O)O,ZXQDGFBFCYHFCI-UHFFFAOYSA-N,-2.907,290.99949,-44.8996,534.50983,6.2306,-1325.68877,-0.18188,-0.1266,-1325.73192,-0.17928,-0.12628,2362.468998304,-682.7006,-0.11438,-0.05077
16686,16847,O=C(O)c1cc(C(=O)O)cc(c12)c(C(=O)O)c3c(n2)cncc3,ZYBUMOCTFDOLDI-UHFFFAOYSA-N,-2.983,343.4699,-49.31598,594.20311,6.72049,-3065.74203,-0.19637,-0.13531,-3065.80275,-0.18233,-0.12206,4299.853035159,-3689.17931,-0.218,-0.15161
16687,16848,c1cc(F)c(F)c(c12)cc3c(n2)c(F)ncc3,ZYPZQWUKVIDTHP-UHFFFAOYSA-N,-3.633,312.97621,-63.984,560.6905,6.44546,-1514.05523,-0.18197,-0.12775,-1514.12208,-0.17576,-0.1257,2789.919558001,-1325.68954,-0.17608,-0.11558
16688,16849,c1cc(N)cc(c12)cc3c(n2)c(N)ncc3N,ZYVMXBPZMGPHHE-UHFFFAOYSA-N,-3.396,224.91134,-15.87957,420.42808,5.29436,-869.55071,-0.13965,-0.06576,-869.56929,-0.13815,-0.06693,1129.650087401,-903.87955,-0.10149,-0.0396
16689,16850,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(n2)c(S(=O)(=O)O)ncc3,ZZANZWCCGZKKAD-UHFFFAOYSA-N,-0.744,354.54941,-34.3623,654.11819,7.2122,-3065.75491,-0.19915,-0.14021,-3065.7928,-0.18445,-0.12632,4151.713908448,-4312.61582,-0.22959,-0.16471
16690,16851,O=C(O)c(c1)cc(C(=O)O)c(c12)c(C(=O)O)c3c(n2)c(C(=O)O)ncc3C(=O)O,ZZBKEGYAWJNZCV-UHFFFAOYSA-N,-2.936,249.00642,-44.4414,455.09,5.57882,-848.57938,-0.10638,-0.03833,-848.62974,-0.1194,-0.05057,1395.490175599,-2442.38142,-0.17676,-0.12296
16691,16852,c1cccc(c12)C=C3C(N2)=CNC=C3,XGLWXLHKTJOLQF-UHFFFAOYSA-N,-3.25,216.15387,-32.16199,406.11487,5.17689,-722.40434,-0.12011,-0.04869,-722.43971,-0.12921,-0.05911,1018.817445251,-1067.852,-0.14243,-0.0792
16692,16853,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CNC(N)=C3N,AAFORAGBKKUPEZ-UHFFFAOYSA-N,-3.579,224.77441,-31.70216,417.94156,5.27395,-872.70455,-0.12879,-0.06383,-872.74068,-0.13542,-0.07206,1295.968528614,-1167.00871,-0.15279,-0.08206
16693,16854,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC=C3,AAJUECKHLKULRG-UHFFFAOYSA-N,-2.416,222.1551,-18.70623,413.10708,5.23427,-869.55076,-0.13412,-0.06829,-869.57391,-0.13412,-0.0699,1151.0448587,-1702.50058,-0.19925,-0.14343
16694,16855,c1cc(N)cc(c12)C=C3C(N2)=C(N)NC=C3,ABBXLXHORBDTOD-UHFFFAOYSA-N,-2.881,235.61226,-16.46419,434.64292,5.41101,-1067.83939,-0.14564,-0.08193,-1067.85991,-0.14107,-0.07852,1404.548259661,-947.8771,-0.11612,-0.05331
16695,16856,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,ABHVBKMXHPSJTH-UHFFFAOYSA-N,-0.78,230.87333,-15.04317,428.80856,5.36313,-968.69442,-0.14087,-0.07607,-968.71215,-0.13854,-0.07359,1266.760332315,-737.98999,-0.10342,-0.05078
16696,16857,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,ABOHIUJHPXIDTF-UHFFFAOYSA-N,-1.881,385.43657,-55.43072,660.12511,7.2615,-3065.7512,-0.19414,-0.13925,-3065.81289,-0.17854,-0.12564,3885.181363773,-848.59174,-0.10316,-0.04236
16697,16858,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3N,ABULPKRWZPCRQF-UHFFFAOYSA-N,-3.78,250.20736,-41.11735,457.49799,5.59858,-848.57978,-0.10895,-0.04755,-848.62687,-0.12233,-0.05954,1396.735637747,-797.56056,-0.11519,-0.05431
16698,16859,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,ADQPPXLQZAWWTN-UHFFFAOYSA-N,-0.831,221.86379,-34.17737,411.27316,5.21922,-872.70744,-0.11947,-0.06011,-872.74742,-0.12492,-0.06753,1296.741661139,-738.00044,-0.10833,-0.0436
16699,16860,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3,ADVKANJVLAYORG-UHFFFAOYSA-N,-1.35,391.54698,-52.62423,674.3408,7.37816,-3689.16776,-0.22149,-0.15111,-3689.22872,-0.20181,-0.13073,5278.121473245,-1890.88101,-0.19535,-0.14026
16700,16861,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3,ADVNQZKXGOYEHF-UHFFFAOYSA-N,-4.242,216.08895,-27.82844,405.5975,5.17264,-722.39156,-0.12553,-0.06396,-722.42438,-0.13354,-0.07193,1030.653092257,-793.29192,-0.09975,-0.04275
16701,16862,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,AECUTPTZLBITEV-UHFFFAOYSA-N,-4.925,231.02994,-44.00758,428.87696,5.36369,-947.85854,-0.12034,-0.05076,-947.90977,-0.13002,-0.0597,1410.023917057,-869.55102,-0.13981,-0.07095
16702,16863,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,AEGAIIGUOAEFCY-UHFFFAOYSA-N,-1.814,233.45469,-29.53909,431.70749,5.38692,-737.98656,-0.11373,-0.05039,-738.02037,-0.12453,-0.06144,1152.645804997,-3689.19479,-0.21953,-0.16087
16703,16864,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC=C3O,AEOIAWOJTWJNDQ-UHFFFAOYSA-N,-2.777,231.8422,-34.69147,429.94697,5.37248,-737.98412,-0.11271,-0.05129,-738.02448,-0.12285,-0.06214,1151.593209085,-4312.60025,-0.21363,-0.16317
16704,16865,c1cc(N)cc(c12)C(N)=C3C(N2)=CNC=C3N,AEOQLSLEUJUQFA-UHFFFAOYSA-N,-2.981,350.41019,-39.46193,594.50478,6.72297,-3065.75324,-0.20107,-0.13991,-3065.79851,-0.18684,-0.12605,4185.277365746,-737.99801,-0.10869,-0.04397
16705,16866,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,AFCAKELMSGJFGD-UHFFFAOYSA-N,-3.286,370.22814,-45.97549,630.95872,7.02214,-3065.75588,-0.18962,-0.13806,-3065.80721,-0.1726,-0.12221,3937.491879382,-793.30156,-0.11348,-0.04176
16706,16867,c1cc(O)c(O)c(c12)C=C3C(N2)=CNC=C3O,AGNMUWQSCZJPIS-UHFFFAOYSA-N,-3.108,229.20914,-17.87409,424.67126,5.32918,-968.70437,-0.14223,-0.07022,-968.72613,-0.13942,-0.0705,1266.319992212,-4312.59367,-0.21946,-0.16139
16707,16868,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC=C3,AHABTMKQRSOQKW-UHFFFAOYSA-N,-3.339,223.60042,-16.7278,416.63894,5.26326,-869.55029,-0.13743,-0.07332,-869.57063,-0.1369,-0.07409,1144.621146297,-968.70739,-0.13984,-0.07829
16708,16869,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,AHDSPQCFNPQDGC-UHFFFAOYSA-N,-1.73,379.65898,-38.31424,651.92673,7.19422,-3689.15453,-0.20509,-0.15266,-3689.19848,-0.1895,-0.14076,5408.876977573,-4312.58154,-0.22109,-0.16096
16709,16870,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC=C3N,AHENLAVKHRXNEP-UHFFFAOYSA-N,-3.093,252.84734,-26.57012,463.50244,5.64786,-1195.5077,-0.14239,-0.09281,-1195.53769,-0.13998,-0.09286,1381.672361421,-1137.28576,-0.16558,-0.10817
16710,16871,c1cccc(c12)C=C3C(N2)=C(F)NC(F)=C3F,AHMJOWWUHOKQGJ-UHFFFAOYSA-N,-4.454,276.75799,-37.23006,494.02662,5.89836,-1137.30498,-0.15403,-0.10985,-1137.34227,-0.15796,-0.11354,1846.970881654,-1818.94845,-0.17228,-0.10965
16711,16872,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,AHOBSAVYSOOKOF-UHFFFAOYSA-N,-0.807,287.09213,-53.46416,513.33552,6.05683,-1325.65846,-0.17366,-0.12003,-1325.71569,-0.17003,-0.12185,2377.499724485,-1067.85839,-0.14584,-0.08237
16712,16873,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,AHVNMAUXUZUUCR-UHFFFAOYSA-N,-0.798,291.00726,-51.73721,532.22353,6.21184,-1325.66818,-0.18863,-0.13384,-1325.72469,-0.17863,-0.12851,2305.139616359,-968.72314,-0.14364,-0.07711
16713,16874,c1c(N)ccc(c12)C=C3C(N2)=C(N)NC=C3N,AIHJDZWQMVUYLA-UHFFFAOYSA-N,-2.993,274.67697,-42.62545,491.64012,5.87878,-1137.30264,-0.16606,-0.11226,-1137.3468,-0.16721,-0.11397,1842.038776059,-682.69638,-0.10932,-0.04836
16714,16875,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CNC(=C3)N,AIWVQDXUNQJLEE-UHFFFAOYSA-N,-3.351,239.26331,-32.98084,439.938,5.45447,-793.27858,-0.11249,-0.0489,-793.31663,-0.12026,-0.05754,1282.881317218,-770.4152,-0.13275,-0.06802
16715,16876,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,AIXYJLGBJRHDMI-UHFFFAOYSA-N,-0.785,221.27938,-16.90053,410.81205,5.21544,-869.54519,-0.13675,-0.07627,-869.56584,-0.13732,-0.07809,1162.079550913,-872.71865,-0.11772,-0.05578
16716,16877,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC=C3F,AJLMYFUQXNPHFN-UHFFFAOYSA-N,-4.565,223.64526,-16.45761,416.63147,5.2632,-869.54996,-0.13661,-0.06925,-869.56985,-0.13634,-0.07047,1144.838639735,-872.71693,-0.11278,-0.05348
16717,16878,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,AJNWZIVAXDWXGE-UHFFFAOYSA-N,-0.781,230.53263,-17.51572,427.6761,5.35384,-968.70409,-0.14242,-0.07239,-968.72528,-0.1385,-0.07147,1253.518146432,-1067.86158,-0.14364,-0.08084
16718,16879,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,AJPHGINDGDTGPU-UHFFFAOYSA-N,-2.439,219.75637,-38.24679,409.86842,5.20769,-797.54846,-0.1133,-0.05476,-797.59379,-0.12256,-0.06429,1152.010070492,-1067.8578,-0.14603,-0.08359
16719,16880,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,AJSYISQKRMLXNI-UHFFFAOYSA-N,-1.221,319.01373,-47.91659,563.96336,6.47232,-2442.34528,-0.19081,-0.12613,-2442.40226,-0.17483,-0.11106,3085.861222213,-1137.30622,-0.1528,-0.11948
16720,16881,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3F,AJWXXWRXFAADNR-UHFFFAOYSA-N,-4.689,238.55697,-35.9645,438.24548,5.44058,-793.28256,-0.10802,-0.04189,-793.32349,-0.11978,-0.05392,1273.449431563,-797.56383,-0.11291,-0.05077
16721,16882,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3,AKLZRLPWSRQJMC-UHFFFAOYSA-N,-4.472,240.98392,-14.3895,441.14383,5.46437,-1166.98687,-0.15195,-0.08396,-1167.00372,-0.14623,-0.08057,1551.959195156,-627.40172,-0.12168,-0.05526
16722,16883,c1ccc(N)c(c12)C(N)=C3C(N2)=CNC=C3,AKZXXIGRZWZMMK-UHFFFAOYSA-N,-3.165,235.31731,-47.05732,434.497,5.40982,-1023.01613,-0.1136,-0.04716,-1023.06988,-0.12508,-0.05791,1544.794632605,-1325.69978,-0.17429,-0.12472
16723,16884,Fc1ccc(F)c(c12)C=C3C(N2)=CNC=C3,ALPJZNNWZAILIP-UHFFFAOYSA-N,-3.821,371.99533,-49.7841,631.90625,7.02991,-3689.13717,-0.21839,-0.15727,-3689.19829,-0.19755,-0.13348,5444.215330529,-1195.52939,-0.14455,-0.08535
16724,16885,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC=C3,AMXPUYDKUCWJOF-UHFFFAOYSA-N,-2.742,235.51179,-18.75976,433.84892,5.4045,-1067.84011,-0.14601,-0.07909,-1067.86316,-0.14028,-0.07627,1395.179361433,-722.41073,-0.1201,-0.05054
16725,16886,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC=C3O,AMYDYNNGKYDSMO-UHFFFAOYSA-N,-2.783,229.83106,-15.95515,425.76428,5.33815,-968.69083,-0.14062,-0.07423,-968.71041,-0.13783,-0.07289,1273.873887156,-3689.19567,-0.21003,-0.15256
16726,16887,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,ANGUVVBSCMXFOR-UHFFFAOYSA-N,-4.586,255.71417,-39.19342,463.86679,5.65085,-903.86904,-0.10193,-0.04345,-903.91334,-0.11533,-0.05567,1555.37550255,-1325.71126,-0.1813,-0.12606
16727,16888,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)NC=C3F,ANOSENMQQJJZPY-UHFFFAOYSA-N,-4.626,396.37742,-46.87282,691.86595,7.52199,-3689.167,-0.21204,-0.14959,-3689.2183,-0.19493,-0.1324,5198.500270947,-3065.77477,-0.19535,-0.13456
16728,16889,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,AOBPWKGUKOODTH-UHFFFAOYSA-N,-2.28,222.19558,-17.46471,413.29435,5.23581,-869.55059,-0.13803,-0.06876,-869.57197,-0.13788,-0.07136,1151.701985133,-1514.08053,-0.18113,-0.12695
16729,16890,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC=C3,AOCGCUYRIVZAGV-UHFFFAOYSA-N,-3.249,298.38841,-53.68171,524.72447,6.15029,-1325.69532,-0.17,-0.11009,-1325.74987,-0.17125,-0.11465,2269.589886738,-869.56431,-0.13953,-0.06602
16730,16891,c1cccc(c12)C=C3C(N2)=C(N)NC=C3,AOJRAAHUFZMMPS-UHFFFAOYSA-N,-3.094,250.22573,-43.75042,458.69208,5.60838,-848.57931,-0.11209,-0.04835,-848.62904,-0.12327,-0.05948,1397.374383602,-3065.79061,-0.1978,-0.13883
16731,16892,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,AOLUQWCKUPVHMX-UHFFFAOYSA-N,-1.797,241.77716,-36.38262,443.60959,5.4846,-793.2801,-0.10928,-0.04985,-793.32206,-0.12142,-0.0616,1281.365820508,-848.59798,-0.10646,-0.03895
16732,16893,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CNC=C3,AOUFOZYHNFKKTE-UHFFFAOYSA-N,-3.092,232.99152,-39.3084,429.07558,5.36532,-1023.0166,-0.12019,-0.06018,-1023.06348,-0.1267,-0.0664,1563.440086238,-722.41715,-0.12016,-0.04913
16733,16894,c1cccc(c12)C(O)=C3C(N2)=CNC(=C3)O,APABMSYZYVSUKS-UHFFFAOYSA-N,-3.161,217.34567,-16.28426,406.55159,5.18047,-770.3996,-0.13269,-0.06793,-770.41895,-0.13572,-0.07109,1026.229640835,-872.71977,-0.12842,-0.06378
16734,16895,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,APGUUXFGBNUXHH-UHFFFAOYSA-N,-0.819,381.77514,-46.56892,651.76739,7.19291,-3689.16304,-0.2159,-0.15333,-3689.2177,-0.19973,-0.13592,5405.477638254,-869.56387,-0.13392,-0.06838
16735,16896,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,APHGUFLVDDKKDN-UHFFFAOYSA-N,-1.75,231.55927,-41.6663,429.01358,5.36482,-947.8583,-0.12146,-0.05582,-947.9065,-0.13116,-0.065,1392.604422492,-1067.85508,-0.14536,-0.08174
16736,16897,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,APMXPAZENWRGKQ-UHFFFAOYSA-N,-0.884,224.48036,-17.01101,418.56926,5.2791,-869.54796,-0.1374,-0.07244,-869.5681,-0.13725,-0.0725,1135.373440379,-968.70804,-0.14069,-0.07624
16737,16898,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,APYBLFKECUOZHY-UHFFFAOYSA-N,-1.947,295.73829,-53.34798,533.92714,6.22582,-1325.69132,-0.17678,-0.12243,-1325.74459,-0.17642,-0.1247,2289.386932853,-3065.78556,-0.19305,-0.13858
16738,16899,Fc1c(F)ccc(c12)C=C3C(N2)=CNC(F)=C3,APZYCSYUHLCRCF-UHFFFAOYSA-N,-3.964,451.02627,-43.15728,759.30875,8.07548,-4935.96036,-0.22922,-0.17215,-4936.00793,-0.20843,-0.1529,7893.218419577,-848.59629,-0.10909,-0.04787
16739,16900,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,AQMOGUUPMNDYAP-UHFFFAOYSA-N,-1.075,321.8499,-39.32299,587.446,6.66504,-2442.3488,-0.18694,-0.11642,-2442.3945,-0.17543,-0.10748,3112.968848011,-872.7217,-0.1195,-0.06015
16740,16901,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC(=C3)N,AQSMDNZGXADRBM-UHFFFAOYSA-N,-3.524,236.90881,-15.22076,438.05559,5.43902,-1067.84392,-0.14855,-0.07684,-1067.86219,-0.14279,-0.07403,1390.030245978,-3689.20661,-0.22011,-0.14987
16741,16902,Oc1cccc(c12)C=C3C(N2)=CNC(=C3)O,ASRVXYNINNDVGY-UHFFFAOYSA-N,-3.143,415.19845,-54.17891,690.10887,7.50757,-4312.55508,-0.22657,-0.16272,-4312.61856,-0.20749,-0.13868,6648.482972152,-722.40462,-0.1255,-0.06422
16742,16903,c1cccc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,ASUWHGOQPBICGF-UHFFFAOYSA-N,-3.122,236.34997,-47.94009,437.07467,5.43097,-1023.01168,-0.11724,-0.05145,-1023.06732,-0.12693,-0.06026,1542.183365,-947.87697,-0.12012,-0.0506
16743,16904,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC=C3,ASZMMBJWNJMKKF-UHFFFAOYSA-N,-3.924,321.17924,-55.77373,558.04572,6.42375,-1514.08297,-0.17185,-0.12573,-1514.13794,-0.17014,-0.12769,2705.206471337,-738.00033,-0.11364,-0.05053
16744,16905,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC=C3F,ATBUIVQZOZLRAO-UHFFFAOYSA-N,-4.195,224.66089,-28.39115,420.15461,5.29211,-682.69197,-0.12009,-0.04952,-682.72459,-0.13064,-0.06022,1017.410578938,-737.99819,-0.11251,-0.05119
16745,16906,Fc1c(F)c(F)cc(c12)C=C3C(N2)=C(F)NC=C3,ATGODRLCDMWQCZ-UHFFFAOYSA-N,-4.162,295.85652,-36.2441,525.54507,6.15703,-1818.9355,-0.16939,-0.10743,-1818.97628,-0.1596,-0.1005,2117.286096126,-3065.78709,-0.2002,-0.13882
16746,16907,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,ATRWVYRONZVYSG-UHFFFAOYSA-N,-1.16,235.34872,-16.20817,433.54227,5.40198,-1067.83901,-0.14744,-0.0783,-1067.85819,-0.14323,-0.07662,1406.593278832,-3065.78995,-0.18866,-0.13717
16747,16908,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CNC(N)=C3N,ATWIFLGRRYZQJI-UHFFFAOYSA-N,-3.599,233.95177,-39.10649,431.06999,5.38169,-1023.01485,-0.11944,-0.06031,-1023.06214,-0.12605,-0.06496,1567.960957945,-968.71893,-0.1419,-0.07022
16748,16909,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3O,AUHRJGXZLUFVNM-UHFFFAOYSA-N,-2.784,353.01877,-35.12278,602.2066,6.78617,-3065.74658,-0.20833,-0.14647,-3065.78632,-0.19526,-0.13577,4272.997378741,-869.56359,-0.13726,-0.07342
16749,16910,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,AUXXXFCLUDMYPE-UHFFFAOYSA-N,-0.812,224.78556,-37.21585,418.18469,5.27594,-872.70222,-0.12011,-0.05753,-872.74578,-0.12895,-0.06687,1282.854126194,-3689.1918,-0.20386,-0.15163
16750,16911,c1cccc(c12)C=C3C(N2)=C(O)NC=C3O,AUYSHFVXDACQJX-UHFFFAOYSA-N,-3.13,284.81873,-38.22935,511.35538,6.04058,-1818.93101,-0.16453,-0.09664,-1818.97607,-0.16048,-0.08935,2211.862744563,-1195.52209,-0.14251,-0.09291
16751,16912,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,AXRTXRQIHSRIDO-UHFFFAOYSA-N,-2.664,238.99502,-37.77466,439.12566,5.4478,-793.27414,-0.10541,-0.05068,-793.31684,-0.11698,-0.06218,1273.377667863,-1137.32489,-0.15378,-0.1096
16752,16913,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)NC=C3,AYGFOQOCVXSFQC-UHFFFAOYSA-N,-3.138,224.10021,-36.5442,417.62375,5.27134,-872.70332,-0.12409,-0.06575,-872.74697,-0.13005,-0.07123,1298.321097192,-1325.67986,-0.17303,-0.11933
16753,16914,c1ccc(N)c(c12)C=C3C(N2)=C(N)NC=C3N,AYPJJAJZRLAHEB-UHFFFAOYSA-N,-3.004,427.46443,-50.87225,690.22871,7.50855,-4312.56939,-0.23163,-0.16513,-4312.62733,-0.21121,-0.14453,6527.783427099,-1325.69171,-0.18788,-0.1329
16754,16915,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,AZICTEDVJIIOJT-UHFFFAOYSA-N,-0.917,227.84231,-16.75479,421.16323,5.30039,-968.69713,-0.13882,-0.0745,-968.7177,-0.13714,-0.0745,1286.616647146,-1137.32124,-0.16579,-0.11211
16755,16916,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,BABCSWNJERBZJM-UHFFFAOYSA-N,-1.177,233.87916,-18.01759,430.51498,5.37714,-1067.84244,-0.14414,-0.08191,-1067.8644,-0.14067,-0.07964,1416.956746412,-793.29533,-0.11221,-0.0489
16756,16917,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,BASVTUSBFZTRMW-UHFFFAOYSA-N,-4.507,316.6546,-60.9068,572.93968,6.54599,-1514.08528,-0.17831,-0.12237,-1514.14657,-0.17951,-0.12597,2775.398625737,-869.55828,-0.13662,-0.07622
16757,16918,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CNC=C3,BBEKDSVGWBDKCZ-UHFFFAOYSA-N,-3.921,241.88125,-40.23061,445.27327,5.49825,-793.28356,-0.11376,-0.0423,-793.33031,-0.12667,-0.05462,1259.260670143,-869.56369,-0.13642,-0.0693
16758,16919,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,BCCWOGRYJKEQFL-UHFFFAOYSA-N,-0.973,228.85483,-21.32968,424.26324,5.32583,-760.51381,-0.14221,-0.0831,-760.53538,-0.14717,-0.09066,1120.361879431,-968.71738,-0.14224,-0.07247
16759,16920,c1cccc(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,BCERTUNSIKJTCR-UHFFFAOYSA-N,-3.218,251.5415,-36.75566,458.08588,5.60341,-948.88448,-0.14836,-0.11231,-948.9264,-0.15265,-0.11516,1460.519516559,-797.56131,-0.11327,-0.05497
16760,16921,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,BCLIUQHFRQMRRP-UHFFFAOYSA-N,-2.065,364.87098,-42.98452,605.58243,6.81388,-3065.7516,-0.2014,-0.14457,-3065.79959,-0.1876,-0.13133,4134.613939447,-2442.37041,-0.19028,-0.12559
16761,16922,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,BCRQXQHNBACAOZ-UHFFFAOYSA-N,-1.766,223.57543,-28.24992,416.87734,5.26522,-682.68599,-0.11607,-0.05347,-682.71906,-0.12474,-0.063,1029.290887418,-793.29961,-0.10822,-0.04249
16762,16923,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,BCXLKABBXKPUPU-UHFFFAOYSA-N,-1.709,248.80442,-41.59583,455.08021,5.57874,-848.57241,-0.0982,-0.04208,-848.61995,-0.11075,-0.05485,1402.998280745,-1167.00365,-0.15154,-0.0837
16763,16924,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,BCYRFQCVRVMAGX-UHFFFAOYSA-N,-1.864,292.1925,-44.71415,526.98384,6.16884,-1325.68631,-0.17947,-0.13322,-1325.73074,-0.17185,-0.13131,2272.062812175,-1023.03485,-0.11341,-0.04712
16764,16925,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3,BCZHMGINOQUSKO-UHFFFAOYSA-N,-3.182,236.84548,-14.0466,436.74633,5.42828,-1067.83961,-0.14956,-0.07889,-1067.8559,-0.14522,-0.07643,1398.089413697,-3689.17443,-0.21723,-0.15588
16765,16926,Fc1cccc(c12)C(F)=C3C(N2)=CNC=C3F,BDDUIYZYORYEHQ-UHFFFAOYSA-N,-4.13,230.78928,-34.20373,426.6228,5.34519,-737.98375,-0.10217,-0.04168,-738.02445,-0.11377,-0.05314,1141.105617519,-1067.85549,-0.14572,-0.07902
16766,16927,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CNC=C3,BDENIDIGJIZELF-UHFFFAOYSA-N,-3.914,273.80688,-35.76656,494.27494,5.9004,-1818.93225,-0.17291,-0.1066,-1818.97684,-0.16527,-0.09648,2311.328863663,-968.70467,-0.14042,-0.07456
16767,16928,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3,BEQJUKPODSBGFK-UHFFFAOYSA-N,-4.571,313.60095,-69.16927,576.67743,6.57666,-1514.04169,-0.18045,-0.1365,-1514.11528,-0.17321,-0.12842,2758.884472689,-903.88749,-0.10203,-0.04369
16768,16929,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CNC=C3,BGBVWPKHCCJDRT-UHFFFAOYSA-N,-3.148,258.46408,-44.72468,466.50008,5.67246,-903.87406,-0.11457,-0.04754,-903.92463,-0.12485,-0.05787,1548.168969478,-3689.20655,-0.21064,-0.14829
16769,16930,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,BGSZJABNBLLZQL-UHFFFAOYSA-N,-1.256,313.07993,-67.476,548.75033,6.34747,-1514.05046,-0.17978,-0.11719,-1514.12266,-0.17604,-0.11434,2789.669786023,-869.5635,-0.13783,-0.06895
16770,16931,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,BHCCOEHUKASQMN-UHFFFAOYSA-N,-3.159,332.95344,-65.91417,600.59693,6.77296,-1702.45538,-0.19835,-0.14507,-1702.51996,-0.18923,-0.13595,3336.522820136,-1325.7163,-0.16979,-0.10998
16771,16932,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,BHEPBIBSKRNMQT-UHFFFAOYSA-N,-4.928,229.33796,-15.42407,425.16198,5.33321,-968.70017,-0.14351,-0.08185,-968.71856,-0.14259,-0.08115,1279.277355983,-848.59756,-0.11192,-0.04843
16772,16933,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,BHUWQSUIDCQLAJ-UHFFFAOYSA-N,-2.977,273.29989,-48.91046,489.13472,5.85822,-1137.28583,-0.16073,-0.097,-1137.34008,-0.16006,-0.0995,1854.960501425,-793.29651,-0.109,-0.04955
16773,16934,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,BIEKVQPAAVWFEU-UHFFFAOYSA-N,-0.799,287.73481,-61.76425,523.07487,6.13676,-1325.64183,-0.17777,-0.1149,-1325.71164,-0.17135,-0.1139,2368.868372504,-1023.03377,-0.11999,-0.06
16774,16935,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3F,BILAQZVGUCQVAX-UHFFFAOYSA-N,-4.811,223.4759,-31.64077,416.53232,5.26238,-682.68985,-0.10966,-0.04283,-682.72708,-0.12111,-0.05436,1016.647516202,-770.41121,-0.13249,-0.06804
16775,16936,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC=C3,BKGHBABODOKLDO-UHFFFAOYSA-N,-4.157,232.47434,-32.20601,431.93751,5.38881,-737.98719,-0.11379,-0.04841,-738.02441,-0.12301,-0.05868,1142.205228003,-3689.20215,-0.21469,-0.15224
16776,16937,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,BKNANEDYXSVIMA-UHFFFAOYSA-N,-3.626,230.69324,-41.22668,427.15679,5.34958,-947.86426,-0.11781,-0.04736,-947.91293,-0.1258,-0.05497,1396.209418774,-947.87554,-0.12125,-0.05597
16777,16938,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,BKRIBMRBNVNIOR-UHFFFAOYSA-N,-0.737,389.72782,-44.42194,685.69156,7.47132,-3689.169,-0.20764,-0.15077,-3689.21928,-0.18928,-0.13577,5216.942314469,-869.56113,-0.13723,-0.07242
16778,16939,c1ccc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,BLMPOAZMVZOIBO-UHFFFAOYSA-N,-4.078,248.45081,-40.18119,452.45812,5.55722,-948.87823,-0.14573,-0.09071,-948.9243,-0.14665,-0.09854,1462.212616252,-1325.71323,-0.17629,-0.122
16779,16940,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,BLSHADVQWRQVNQ-UHFFFAOYSA-N,-1.668,230.43941,-15.30092,427.49358,5.35234,-968.70203,-0.1435,-0.07678,-968.71997,-0.14084,-0.07634,1263.465018562,-4936.01067,-0.22768,-0.17059
16780,16941,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,BMAUEWHUFZNAOS-UHFFFAOYSA-N,-3.413,249.12197,-22.47719,452.88894,5.56076,-1195.52,-0.15267,-0.08739,-1195.54497,-0.15131,-0.08793,1436.159242353,-2442.37538,-0.18616,-0.11596
16781,16942,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)NC=C3N,BMGYFVDVBQSNMZ-UHFFFAOYSA-N,-3.16,354.63132,-40.20892,612.75836,6.87277,-3065.76556,-0.19578,-0.14022,-3065.811,-0.18074,-0.12655,4151.639542631,-1067.85947,-0.14829,-0.07716
16782,16943,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,BMZXMXXEJXVWLY-UHFFFAOYSA-N,-2.938,215.99022,-34.53396,405.58477,5.17254,-722.39208,-0.11781,-0.05762,-722.43275,-0.12695,-0.06674,1015.169988592,-4312.59852,-0.22521,-0.16109
16783,16944,c1ccc(F)c(c12)C=C3C(N2)=C(F)NC=C3,BNJVBHAQXMIMLQ-UHFFFAOYSA-N,-3.788,378.38905,-58.84527,682.23471,7.44295,-3065.75017,-0.19315,-0.13605,-3065.81676,-0.17816,-0.11964,3959.625576703,-1023.03146,-0.11691,-0.05129
16784,16945,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,BNPGNYOWSXRGEM-UHFFFAOYSA-N,-0.733,313.88202,-63.09754,566.32943,6.49174,-1514.06114,-0.18079,-0.14135,-1514.12655,-0.17815,-0.13409,2754.383481535,-1514.10887,-0.17124,-0.12534
16785,16946,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CNC(O)=C3O,BPMKPOPUMUQWGP-UHFFFAOYSA-N,-2.586,221.66806,-18.83109,412.03474,5.22547,-869.5442,-0.13463,-0.07233,-869.56776,-0.13444,-0.07378,1156.894965042,-682.70525,-0.12034,-0.05005
16786,16947,c1c(F)ccc(c12)C=C3C(N2)=C(F)NC=C3F,BPORWTYQZKGEID-UHFFFAOYSA-N,-3.98,221.13102,-35.91001,413.28278,5.23572,-797.54475,-0.12285,-0.06142,-797.58708,-0.13306,-0.07187,1153.548569944,-1818.95601,-0.1689,-0.10734
16787,16948,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,BPSRIRFEWNGIHU-UHFFFAOYSA-N,-1.636,334.17279,-50.79491,575.91941,6.57044,-3065.74074,-0.20083,-0.1371,-3065.80368,-0.18558,-0.11984,4342.184192876,-1067.85562,-0.14696,-0.07816
16788,16949,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,BSEVHBZVXLYNRA-UHFFFAOYSA-N,-0.721,316.6454,-60.5535,547.8295,6.33991,-1514.07943,-0.18088,-0.1239,-1514.14016,-0.17697,-0.12592,2740.068557691,-1023.03212,-0.11923,-0.06011
16789,16950,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,BSFJIRLIZVEOOQ-UHFFFAOYSA-N,-1.359,247.56812,-14.40527,451.66834,5.55074,-1266.13291,-0.15577,-0.09031,-1266.14991,-0.14772,-0.08451,1687.796171357,-3065.78104,-0.20721,-0.14554
16790,16951,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3,BSRNULMDFOTUAK-UHFFFAOYSA-N,-4.206,229.98099,-18.70353,426.78712,5.34654,-968.69406,-0.14079,-0.07614,-968.71746,-0.13775,-0.07431,1262.740787107,-872.71729,-0.11988,-0.05749
16791,16952,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,BTPDKAGKIFEZQA-UHFFFAOYSA-N,-0.765,294.02904,-44.5278,524.49886,6.14844,-1818.93026,-0.16426,-0.10023,-1818.98299,-0.1538,-0.09391,2091.884910899,-1818.95142,-0.16407,-0.09631
16792,16953,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,BTTAABLVAASFMG-UHFFFAOYSA-N,-3.027,226.61095,-37.25478,422.17528,5.30869,-872.70528,-0.11839,-0.05386,-872.74979,-0.12741,-0.06321,1268.29848887,-793.29101,-0.10568,-0.05091
16793,16954,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,BTZKATJJTFHHIM-UHFFFAOYSA-N,-1.949,307.79269,-33.48581,529.89298,6.19271,-2442.33604,-0.19013,-0.13,-2442.37671,-0.17748,-0.11879,3250.194137059,-872.71848,-0.12399,-0.06565
16794,16955,Nc1cccc(c12)C=C3C(N2)=CNC(=C3)N,BWJOTAMPWCIESK-UHFFFAOYSA-N,-2.901,234.68439,-36.17606,435.8086,5.42058,-737.98875,-0.11266,-0.046,-738.03052,-0.12568,-0.05848,1126.817686704,-4312.6144,-0.22999,-0.16358
16795,16956,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,BWLIBHYMHWJSRG-UHFFFAOYSA-N,-1.671,353.11222,-70.22504,631.06708,7.02302,-1890.82893,-0.20043,-0.14196,-1890.89966,-0.19249,-0.13613,3899.016562217,-968.71119,-0.13855,-0.07445
16796,16957,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,BWOODGUQJNCDSE-UHFFFAOYSA-N,-4.724,313.47337,-40.1327,555.42401,6.40224,-2442.34805,-0.18253,-0.11587,-2442.39689,-0.16679,-0.10336,3123.546993823,-1067.85845,-0.14361,-0.08154
16797,16958,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,BWXUNEWSIGYTGA-UHFFFAOYSA-N,-2.849,311.68037,-60.72198,572.61973,6.54336,-1514.06521,-0.18196,-0.13199,-1514.12793,-0.17807,-0.13002,2813.103535858,-1514.11107,-0.17777,-0.12202
16798,16959,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,BYVQGWOMXJCAQX-UHFFFAOYSA-N,-1.162,215.19868,-18.12358,401.66109,5.14034,-770.39066,-0.13192,-0.0702,-770.41309,-0.13448,-0.07422,1039.714436764,-793.30109,-0.11394,-0.04283
16799,16960,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC=C3O,BYVZQLBZOYNWCB-UHFFFAOYSA-N,-3.06,241.21015,-42.6111,444.68394,5.49342,-793.28338,-0.10893,-0.04222,-793.33212,-0.12207,-0.05434,1258.903613676,-760.52667,-0.14216,-0.08327
16800,16961,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,BZAZVBRNUHZUIL-UHFFFAOYSA-N,-1.338,240.54402,-16.88278,440.89527,5.46233,-1166.98801,-0.15132,-0.08285,-1167.00832,-0.14553,-0.07971,1551.071118685,-948.90019,-0.1483,-0.1122
16801,16962,c1cc(N)cc(c12)C(N)=C3C(N2)=CNC(N)=C3N,BZICVEBHRLSIOY-UHFFFAOYSA-N,-3.148,380.02329,-44.52134,647.51763,7.15803,-3689.15261,-0.20427,-0.14893,-3689.20537,-0.18682,-0.13863,5378.695202453,-3065.78563,-0.20035,-0.14353
16802,16963,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,CARUVCSGHRSFAD-UHFFFAOYSA-N,-2.728,234.36119,-33.03899,433.15559,5.39881,-737.9895,-0.11968,-0.04887,-738.02693,-0.1302,-0.05981,1144.575660172,-682.69799,-0.11602,-0.05349
16803,16964,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,CBEGNLUBUSGXLW-UHFFFAOYSA-N,-0.847,249.12277,-45.28698,455.49791,5.58217,-848.57996,-0.10718,-0.04279,-848.6315,-0.11955,-0.05412,1388.562545487,-848.59039,-0.09832,-0.04218
16804,16965,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC=C3,CBFRUWITADXOGX-UHFFFAOYSA-N,-4.228,247.17469,-34.5988,448.77905,5.52703,-848.56968,-0.10203,-0.04596,-848.60842,-0.11385,-0.05808,1432.008645782,-1325.70881,-0.17859,-0.1328
16805,16966,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,CBNNJXWHTCFKBO-UHFFFAOYSA-N,-4.712,230.05994,-38.41795,425.78601,5.33833,-947.85799,-0.12546,-0.06218,-947.90174,-0.13448,-0.07161,1430.739211692,-1067.85664,-0.1491,-0.07869
16806,16967,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,CBUNJGAJEJYRAZ-UHFFFAOYSA-N,-1.951,387.53443,-45.04573,667.15149,7.31916,-3689.17546,-0.21228,-0.15433,-3689.22631,-0.19414,-0.13705,5270.869737313,-737.99802,-0.10234,-0.04186
16807,16968,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CNC(=C3)N,CBXWRNHSJICLHX-UHFFFAOYSA-N,-3.369,228.66479,-17.35384,422.96898,5.31521,-968.69454,-0.14025,-0.07746,-968.71538,-0.13844,-0.07659,1277.012858742,-1818.95199,-0.1725,-0.10623
16808,16969,c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3,CCGUVJPZRXHYOY-UHFFFAOYSA-N,-3.459,231.78756,-32.09705,429.21011,5.36643,-737.98347,-0.10939,-0.05045,-738.0218,-0.12178,-0.06201,1151.154109529,-1514.06937,-0.17973,-0.13596
16809,16970,c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,CCITZQHAMXULFY-UHFFFAOYSA-N,-2.751,294.50309,-50.31138,528.76902,6.18349,-1325.68097,-0.17363,-0.12843,-1325.73174,-0.17229,-0.1277,2312.450800221,-903.89345,-0.11436,-0.04763
16810,16971,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,CCVCEFXMKRBXOW-UHFFFAOYSA-N,-0.926,349.96232,-44.99411,579.96363,6.60363,-3065.74636,-0.2088,-0.15081,-3065.79828,-0.19458,-0.13709,4277.674973854,-1514.07649,-0.17913,-0.1166
16811,16972,c1cccc(c12)C=C3C(N2)=C(N)NC=C3N,CCWGWKWZIMJGNJ-UHFFFAOYSA-N,-3.005,370.94418,-41.93793,628.25746,6.99997,-3065.75607,-0.19606,-0.13631,-3065.80301,-0.17936,-0.12155,3946.817339201,-1702.48469,-0.19747,-0.14422
16812,16973,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3N,CCZXSLOLBNOIDK-UHFFFAOYSA-N,-3.417,226.15068,-39.36369,420.4816,5.2948,-872.70262,-0.12454,-0.05876,-872.74926,-0.13414,-0.06903,1266.907565917,-968.7158,-0.14316,-0.08161
16813,16974,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,CDQGSWUFXQOUHA-UHFFFAOYSA-N,-1.678,223.74763,-38.63462,414.85824,5.24865,-872.70564,-0.10539,-0.05194,-872.75104,-0.11922,-0.06356,1293.474389884,-1137.30478,-0.16028,-0.09671
16814,16975,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)NC(F)=C3F,CEJLUGSWPVCZSV-UHFFFAOYSA-N,-4.714,369.1359,-47.56709,632.10483,7.03154,-3065.75996,-0.19023,-0.14055,-3065.8137,-0.17435,-0.12467,3967.933438311,-1325.66477,-0.17717,-0.11446
16815,16976,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC=C3,CEJUBOQGUGXAOY-UHFFFAOYSA-N,-3.097,290.49199,-54.67398,532.11524,6.21095,-1325.6692,-0.17296,-0.11832,-1325.72701,-0.17182,-0.11807,2327.450775886,-682.70277,-0.10978,-0.04307
16816,16977,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,CFZJWHWKSNJSSA-UHFFFAOYSA-N,-1.337,250.19095,-39.68515,451.40312,5.54856,-948.88687,-0.1454,-0.0844,-948.93295,-0.14981,-0.09642,1465.361937219,-738.00116,-0.11373,-0.04872
16817,16978,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,CGIUUKVXFCOOSZ-UHFFFAOYSA-N,-1.996,220.81488,-35.92855,412.01171,5.22528,-797.55103,-0.11449,-0.05174,-797.59435,-0.12586,-0.06296,1148.526061777,-947.88104,-0.1177,-0.04771
16818,16979,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,CGPIWBGGCQJDMU-UHFFFAOYSA-N,-3.37,227.45531,-19.62218,420.53009,5.29519,-968.69378,-0.14007,-0.07671,-968.71831,-0.13806,-0.07646,1283.060624175,-3689.2078,-0.20634,-0.1497
16819,16980,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,CGSRPUWJSYXMCM-UHFFFAOYSA-N,-2.018,422.2142,-38.9078,765.59139,8.12704,-4312.57447,-0.21882,-0.16381,-4312.61669,-0.19802,-0.14488,6407.674511829,-948.89346,-0.14548,-0.09095
16820,16981,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,CGZMVGRSEBQGBL-UHFFFAOYSA-N,-1.81,313.39766,-63.53757,556.80655,6.41358,-1514.06137,-0.19029,-0.13924,-1514.12655,-0.17861,-0.13212,2739.881575847,-968.71686,-0.14293,-0.07654
16821,16982,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)NC=C3F,CHGBWYZGZVGXOJ-UHFFFAOYSA-N,-4.565,234.41575,-14.19157,430.98441,5.38099,-1067.83843,-0.14782,-0.08255,-1067.855,-0.14472,-0.08144,1423.959456786,-1195.53426,-0.15247,-0.08742
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16824,16985,c1c(N)cc(N)c(c12)C=C3C(N2)=CNC=C3,CIGJUTOUWRRAPB-UHFFFAOYSA-N,-3.075,222.05699,-34.67978,416.7555,5.26422,-797.55339,-0.12472,-0.05532,-797.59274,-0.13386,-0.06455,1146.663321347,-3065.78422,-0.19219,-0.1351
16825,16986,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3,CIGXPFVZCJKEKF-UHFFFAOYSA-N,-3.17,240.54786,-47.18365,441.91164,5.47067,-1098.16847,-0.12062,-0.05714,-1098.22196,-0.13051,-0.06681,1696.727176869,-1514.08832,-0.1799,-0.14014
16826,16987,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC(=C3)O,CIRZTSHVQYEPCI-UHFFFAOYSA-N,-2.436,418.60945,-53.68488,683.92632,7.45683,-4312.55135,-0.22651,-0.16562,-4312.61445,-0.20801,-0.14783,6644.54941565,-869.55719,-0.13452,-0.07253
16827,16988,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,CIVYRTHHBQRICI-UHFFFAOYSA-N,-0.703,228.27359,-18.57527,422.32196,5.3099,-968.69171,-0.13811,-0.07349,-968.71494,-0.13549,-0.07265,1279.835711603,-797.55985,-0.12277,-0.06157
16828,16989,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,CJWSWPKOASBFRI-UHFFFAOYSA-N,-3.203,276.18409,-51.38566,492.83861,5.88861,-1137.28537,-0.15651,-0.10091,-1137.34294,-0.15737,-0.108,1819.996949707,-3065.77174,-0.20018,-0.13654
16829,16990,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,CKAGJBOFXJKIBP-UHFFFAOYSA-N,-4.72,219.26566,-17.63241,412.20379,5.22686,-770.40284,-0.13471,-0.05986,-770.42364,-0.13501,-0.0628,1001.570929947,-1514.10569,-0.18033,-0.12339
16830,16991,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,CKIJWMWGTUHMRA-UHFFFAOYSA-N,-2.812,217.02236,-16.6393,406.53931,5.18037,-770.39857,-0.13407,-0.07083,-770.41857,-0.1364,-0.07392,1025.999638844,-1266.15065,-0.1553,-0.09004
16831,16992,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,CLPOOKIPPUBWAE-UHFFFAOYSA-N,-1.092,231.77831,-14.34882,431.00029,5.38112,-968.70439,-0.14511,-0.07672,-968.72075,-0.14228,-0.07552,1255.547444169,-968.70785,-0.14061,-0.07606
16832,16993,c1cc(O)cc(c12)C=C3C(N2)=CNC=C3O,CMAKVGLNACRODL-UHFFFAOYSA-N,-3.019,229.61846,-39.89811,424.5987,5.32858,-947.85659,-0.11705,-0.0561,-947.90349,-0.12826,-0.06659,1425.371068016,-1818.94974,-0.16409,-0.10021
16833,16994,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,CMHKQJLOYZEOAM-UHFFFAOYSA-N,-1.028,301.58762,-49.89656,536.44165,6.24645,-1325.69519,-0.17094,-0.12567,-1325.74564,-0.17193,-0.12642,2240.655734522,-872.72065,-0.11832,-0.05418
16834,16995,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,CNJUNLBMLQHHHQ-UHFFFAOYSA-N,-1.941,234.79448,-16.1408,432.86611,5.39643,-1067.85101,-0.14755,-0.0815,-1067.87049,-0.14269,-0.07956,1407.329605565,-2442.3627,-0.1896,-0.12925
16835,16996,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3,COLLSARZJSJNFB-UHFFFAOYSA-N,-3.919,250.06139,-43.73367,456.07262,5.58688,-948.87995,-0.15583,-0.09868,-948.9308,-0.1536,-0.0995,1448.734923154,-738.0035,-0.11292,-0.04656
16836,16997,c1ccc(O)c(c12)C=C3C(N2)=C(O)NC=C3O,COMASAOKCSCCCW-UHFFFAOYSA-N,-3.155,316.17751,-59.55809,550.82373,6.36448,-1514.07945,-0.18151,-0.13541,-1514.14044,-0.17873,-0.13609,2747.767958513,-1890.8606,-0.19955,-0.14105
16837,16998,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,CPFQMMPIFKDVHY-UHFFFAOYSA-N,-1.01,392.56174,-49.84169,695.75201,7.55388,-3689.16131,-0.21328,-0.15293,-3689.21755,-0.19192,-0.13443,5192.005077026,-2442.3739,-0.18195,-0.11526
16838,16999,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,CPHVPUVJYCQMIT-UHFFFAOYSA-N,-1.955,231.16925,-34.73172,428.24268,5.35849,-737.98534,-0.11634,-0.05157,-738.02562,-0.12669,-0.06188,1145.174601439,-1514.09111,-0.18104,-0.13133
16839,17000,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,CQKLCVLWCLDWBI-UHFFFAOYSA-N,-5.373,221.78986,-35.76884,415.44152,5.25343,-797.5533,-0.12536,-0.05449,-797.59432,-0.13428,-0.06445,1142.677588495,-770.40205,-0.13187,-0.07034
16840,17001,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC=C3F,CRBFTYZESRLJPQ-UHFFFAOYSA-N,-4.337,221.64803,-41.86581,415.203,5.25147,-797.55552,-0.11864,-0.04235,-797.60317,-0.12868,-0.05412,1127.594830065,-793.30049,-0.10916,-0.04258
16841,17002,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,CREWRNHWSHCIFZ-UHFFFAOYSA-N,-1.579,241.93902,-16.50554,443.64131,5.48486,-1166.98846,-0.151,-0.08468,-1167.00815,-0.14422,-0.08036,1535.471926118,-1167.00501,-0.15068,-0.08242
16842,17003,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3,CRJIRNPLMYWXGZ-UHFFFAOYSA-N,-2.591,363.90441,-47.68438,618.64809,6.9211,-3065.76221,-0.20126,-0.13727,-3065.817,-0.18258,-0.12008,4042.276672013,-3689.19008,-0.20319,-0.14799
16843,17004,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,CRKLUOCDYDEYAV-UHFFFAOYSA-N,-1.093,237.57759,-46.07094,439.76512,5.45305,-1023.01163,-0.12312,-0.05889,-1023.06457,-0.13292,-0.06786,1534.72660006,-738.005,-0.1198,-0.0495
16844,17005,Nc1cc(N)cc(c12)C=C3C(N2)=CNC(=C3)N,CSNCDXJROPVRNG-UHFFFAOYSA-N,-3.165,249.84066,-44.94836,456.47146,5.59016,-848.57848,-0.10377,-0.04203,-848.62982,-0.11546,-0.05367,1396.685660669,-848.59738,-0.10738,-0.04343
16845,17006,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,CSUCIFFFNHHLFP-UHFFFAOYSA-N,-1.764,275.36265,-37.73386,493.71752,5.89583,-1137.30162,-0.16287,-0.12083,-1137.33874,-0.16617,-0.12389,1863.990514737,-848.58711,-0.10188,-0.04595
16846,17007,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,CSWDSQADAMRRIO-UHFFFAOYSA-N,-1.345,322.07872,-42.19987,563.28684,6.46677,-2442.34065,-0.18654,-0.13001,-2442.39058,-0.17319,-0.11643,3137.741250696,-947.87516,-0.12519,-0.06208
16847,17008,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,CSXJRYDVFRMCHU-UHFFFAOYSA-N,-1.872,235.18615,-15.99194,433.21268,5.39928,-1067.84487,-0.14727,-0.08055,-1067.86396,-0.14292,-0.07865,1406.252992806,-3689.2157,-0.21089,-0.15313
16848,17009,c1cccc(c12)C(F)=C3C(N2)=CNC=C3F,CTBWVHXMHHLWDD-UHFFFAOYSA-N,-4.044,291.5917,-52.45599,511.70067,6.04341,-1325.67913,-0.17642,-0.13049,-1325.7342,-0.17234,-0.12822,2278.501014119,-968.70904,-0.13994,-0.07735
16849,17010,c1c(N)cc(N)c(c12)C=C3C(N2)=CNC(N)=C3N,CUHKGPGPUIGVSP-UHFFFAOYSA-N,-3.063,226.70886,-41.01069,422.03881,5.30757,-872.71272,-0.11412,-0.04223,-872.75837,-0.12407,-0.053,1256.135413797,-737.99679,-0.10936,-0.05033
16850,17011,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,CVAVGSSBKASQBP-UHFFFAOYSA-N,-5.017,224.76786,-17.97492,419.78667,5.28909,-869.54504,-0.13978,-0.07209,-869.56676,-0.13801,-0.07263,1128.065338959,-1325.70317,-0.17291,-0.12788
16851,17012,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,CVFKFISFZFNRPO-UHFFFAOYSA-N,-0.937,400.78976,-47.53289,726.35285,7.80501,-3689.16587,-0.21101,-0.1511,-3689.21857,-0.19128,-0.13214,5132.373924955,-3065.77946,-0.20775,-0.14997
16852,17013,Nc1cccc(c12)C=C3C(N2)=C(N)NC(=C3)N,CVNMRSSRNLGBJU-UHFFFAOYSA-N,-2.991,430.91597,-46.56501,735.48558,7.87996,-4312.57712,-0.22641,-0.16783,-4312.62727,-0.20696,-0.1479,6508.208488233,-3065.79023,-0.19496,-0.13537
16853,17014,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC(N)=C3N,CVVSIBWUIKDZQV-UHFFFAOYSA-N,-3.518,224.6753,-19.24472,419.49437,5.28669,-869.54728,-0.1362,-0.07194,-869.57079,-0.13466,-0.07128,1126.621989828,-872.71781,-0.12458,-0.0589
16854,17015,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,CVVSSIGDRDNIAS-UHFFFAOYSA-N,-3.674,312.7854,-51.41363,553.58106,6.38711,-1514.07224,-0.19142,-0.14567,-1514.1238,-0.18005,-0.13833,2720.210992337,-872.71938,-0.10571,-0.05265
16855,17016,Oc1cccc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,CVXTWVYEGNVCFB-UHFFFAOYSA-N,-2.908,224.04083,-31.61739,414.35102,5.24448,-760.47943,-0.14403,-0.08177,-760.51846,-0.14552,-0.08399,1131.088693768,-3065.79443,-0.18922,-0.13978
16856,17017,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,CWBGTXICKKJPDO-UHFFFAOYSA-N,-0.854,476.3509,-47.04363,761.18739,8.09089,-5559.34479,-0.24654,-0.18262,-5559.39782,-0.22839,-0.16402,9599.694558519,-1325.69144,-0.17238,-0.11797
16857,17018,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC=C3F,CWQDXYHNHCDHKX-UHFFFAOYSA-N,-4.727,343.5899,-43.48528,594.65854,6.72423,-2442.34331,-0.18312,-0.12185,-2442.39206,-0.16984,-0.10949,2906.615407992,-948.90149,-0.14511,-0.08489
16858,17019,Nc1ccc(N)c(c12)C=C3C(N2)=CNC=C3N,CXYCGVUSTFAKJL-UHFFFAOYSA-N,-3.136,223.77624,-15.86093,417.01841,5.26637,-869.54532,-0.1403,-0.07141,-869.56413,-0.1398,-0.07312,1142.626619219,-797.56489,-0.11475,-0.05245
16859,17020,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,CYAMRJZMNQPLAK-UHFFFAOYSA-N,-1.719,217.52686,-18.40111,407.18793,5.1857,-770.39739,-0.13216,-0.06692,-770.42002,-0.13353,-0.06962,1019.430039579,-968.70865,-0.13982,-0.07653
16860,17021,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,CYHGXJHHAIVCHI-UHFFFAOYSA-N,-0.946,332.00479,-45.62291,588.00459,6.66962,-2442.33942,-0.17822,-0.12205,-2442.39087,-0.16871,-0.1116,3021.772840497,-4312.62001,-0.2171,-0.16228
16861,17022,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,CZCXUSILWOQGET-UHFFFAOYSA-N,-1.055,312.21496,-52.72386,570.6221,6.52697,-1514.08305,-0.18459,-0.13037,-1514.1339,-0.18304,-0.13054,2823.908125902,-1514.08886,-0.18943,-0.13844
16862,17023,c1cc(O)c(O)c(c12)C=C3C(N2)=CNC(O)=C3O,CZKUSBRPIHVEBW-UHFFFAOYSA-N,-2.642,237.43983,-36.4299,435.30905,5.41648,-793.27314,-0.10383,-0.04437,-793.3145,-0.11602,-0.05655,1282.862903667,-1067.85438,-0.14764,-0.08243
16863,17024,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3,CZOKWTYCRIDKNU-UHFFFAOYSA-N,-2.652,218.09828,-32.55239,406.4535,5.17967,-797.55236,-0.12075,-0.05993,-797.59164,-0.12655,-0.06649,1167.844389438,-1514.0951,-0.1876,-0.12777
16864,17025,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,DAWMKMLFCXCQKT-UHFFFAOYSA-N,-1.165,222.84611,-28.20061,415.62865,5.25497,-682.68701,-0.12004,-0.05417,-682.71974,-0.12877,-0.06321,1023.010997108,-948.92552,-0.1499,-0.10612
16865,17026,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,DBKZOJQDOCWFSG-UHFFFAOYSA-N,-1.807,267.29083,-50.00372,479.63678,5.78027,-959.17354,-0.11985,-0.04676,-959.22941,-0.13109,-0.05521,1680.808468543,-797.56985,-0.12453,-0.05545
16866,17027,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,DCNGLRYCUYLLBO-UHFFFAOYSA-N,-2.994,247.51181,-42.63051,451.08356,5.54594,-848.5804,-0.10513,-0.03485,-848.62884,-0.1175,-0.04673,1399.22490388,-1098.18722,-0.12025,-0.0568
16867,17028,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CNC=C3,DDEJFHHEEZDKGV-UHFFFAOYSA-N,-3.127,226.7668,-40.00763,423.04035,5.31579,-872.70219,-0.11797,-0.05728,-872.74977,-0.12917,-0.06784,1277.776765224,-4312.59556,-0.22496,-0.16433
16868,17029,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC=C3F,DDLZCTZLSJYISG-UHFFFAOYSA-N,-4.553,457.8579,-52.92565,707.17322,7.64761,-4935.94901,-0.22941,-0.17278,-4936.0083,-0.21377,-0.15574,7987.004118745,-968.70528,-0.13795,-0.07366
16869,17030,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,DDPNWGUGVKEEJB-UHFFFAOYSA-N,-0.838,324.36254,-30.04777,560.40381,6.44311,-2442.34358,-0.18769,-0.12767,-2442.37639,-0.17758,-0.11958,3136.516320105,-1137.30346,-0.156,-0.10109
16870,17031,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,DDQMNRLJFHXDBO-UHFFFAOYSA-N,-1.904,225.0342,-17.57129,420.97994,5.29888,-869.5577,-0.13976,-0.06521,-869.57867,-0.13816,-0.06656,1123.571322243,-770.41478,-0.13468,-0.06019
16871,17032,Fc1cccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,DECJSZZHIVCGPO-UHFFFAOYSA-N,-4.724,232.00445,-33.17886,429.54626,5.36919,-737.98489,-0.11695,-0.05137,-738.02318,-0.12769,-0.06185,1144.548314032,-770.4104,-0.13401,-0.0709
16872,17033,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,DEROBBNKSHTBOE-UHFFFAOYSA-N,-1.931,320.66018,-48.45465,572.85021,6.54525,-2442.34625,-0.18932,-0.12446,-2442.40488,-0.17491,-0.10915,3137.834774796,-968.71915,-0.14472,-0.07666
16873,17034,c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,DETINZJBFATIMM-UHFFFAOYSA-N,-2.445,360.65105,-36.63476,634.08504,7.04779,-3065.7604,-0.19509,-0.13821,-3065.80102,-0.17892,-0.12336,4054.809739571,-947.87294,-0.11689,-0.05598
16874,17035,Oc1cccc(c12)C=C3C(N2)=C(O)NC(=C3)O,DEVSNYIVNJRSDL-UHFFFAOYSA-N,-3.117,249.82962,-43.10235,454.59473,5.57475,-848.57728,-0.11874,-0.04503,-848.62583,-0.13052,-0.05593,1401.812883576,-1325.7176,-0.1704,-0.12509
16875,17036,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,DFKONONWYOAKNR-UHFFFAOYSA-N,-2.795,280.57711,-25.78233,497.66809,5.92825,-1818.92484,-0.16223,-0.11477,-1818.95486,-0.15458,-0.1092,2229.840635162,-1067.86583,-0.14725,-0.08149
16876,17037,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,DGFALPYONKSWBF-UHFFFAOYSA-N,-0.835,225.65647,-46.13417,420.10473,5.2917,-872.70554,-0.11514,-0.04942,-872.75856,-0.12453,-0.06026,1268.183054111,-948.89614,-0.15532,-0.09841
16877,17038,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3,DGQJZTCTUHZWLY-UHFFFAOYSA-N,-4.19,310.94211,-66.2658,565.54834,6.48533,-1514.04613,-0.18175,-0.12836,-1514.11693,-0.17788,-0.1282,2834.509485959,-1514.10612,-0.18081,-0.13504
16878,17039,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,DHFQDLHOAOKVJS-UHFFFAOYSA-N,-2.397,295.6235,-53.50077,532.83526,6.21686,-1325.6905,-0.1762,-0.11973,-1325.74456,-0.1758,-0.12175,2298.375895198,-3689.20007,-0.21184,-0.15169
16879,17040,c1c(F)ccc(c12)C=C3C(N2)=CNC(F)=C3,DHJCBNPSSMAVJR-UHFFFAOYSA-N,-3.949,258.09447,-46.82367,466.74062,5.67443,-903.87637,-0.10654,-0.03725,-903.92897,-0.1191,-0.04915,1547.193500739,-737.99994,-0.11647,-0.05185
16880,17041,Fc1cccc(c12)C=C3C(N2)=CNC=C3F,DHQIKVCPYCLDBR-UHFFFAOYSA-N,-3.803,214.45114,-32.34569,401.94606,5.14268,-722.39481,-0.11619,-0.05565,-722.43313,-0.12349,-0.0642,1025.989163874,-797.56951,-0.12509,-0.05459
16881,17042,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3,DHXIDFVKJRNOEY-UHFFFAOYSA-N,-4.529,296.47816,-51.56222,517.95682,6.09475,-1325.68156,-0.16181,-0.10882,-1325.73471,-0.16023,-0.11317,2298.788651402,-797.57048,-0.11866,-0.0427
16882,17043,Oc1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC=C3O,DJPCQOUMLPAQCC-UHFFFAOYSA-N,-2.829,257.65235,-46.70878,466.97942,5.67639,-903.87206,-0.11191,-0.04692,-903.92484,-0.12312,-0.05631,1532.685048456,-1167.00368,-0.15072,-0.08465
16883,17044,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,DKJRMCDQQSIELG-UHFFFAOYSA-N,-1.595,432.34036,-56.67809,704.28849,7.62394,-4312.55296,-0.22285,-0.16733,-4312.61619,-0.2023,-0.14713,6470.468982033,-3065.79617,-0.20013,-0.13638
16884,17045,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,DKPRVFYEEJGZGU-UHFFFAOYSA-N,-4.568,353.38194,-39.41947,659.63828,7.2575,-3065.75924,-0.19527,-0.13653,-3065.80466,-0.17872,-0.12495,4137.004484402,-1023.02952,-0.12277,-0.0586
16885,17046,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3,DKQASXORAINBSW-UHFFFAOYSA-N,-2.906,218.63825,-16.85568,410.00936,5.20885,-770.3986,-0.13234,-0.069,-770.41854,-0.13418,-0.07073,1013.621854683,-848.59597,-0.10372,-0.04201
16886,17047,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,DKUQYYIXFSZTFF-UHFFFAOYSA-N,-1.981,236.61532,-32.03981,433.63703,5.40276,-793.27414,-0.10702,-0.0468,-793.31068,-0.11697,-0.05741,1291.57308708,-1137.32051,-0.16247,-0.12037
16887,17048,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,DKWCIJBBJAKSDC-UHFFFAOYSA-N,-0.774,224.99235,-42.22362,418.05678,5.2749,-872.70852,-0.11672,-0.04392,-872.75571,-0.12656,-0.05478,1272.250935879,-2442.36652,-0.18594,-0.12919
16888,17049,c1ccc(N)c(c12)C=C3C(N2)=CNC(N)=C3N,DLVGVLOLNYKBNE-UHFFFAOYSA-N,-3.043,253.6967,-40.89337,464.36054,5.6549,-948.89268,-0.14574,-0.09442,-948.9381,-0.14795,-0.09991,1437.493731199,-1067.86097,-0.14679,-0.08034
16889,17050,c1ccc(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,DMAXRAIQWQGKPZ-UHFFFAOYSA-N,-3.089,215.14616,-18.41236,401.5747,5.13963,-770.39669,-0.12993,-0.06654,-770.41956,-0.13269,-0.07071,1039.763611509,-1325.70111,-0.17575,-0.13019
16890,17051,c1c(O)cc(O)c(c12)C=C3C(N2)=CNC(=C3)O,DMEVQOWJXSLNDM-UHFFFAOYSA-N,-3.055,369.09845,-48.2318,655.09296,7.2202,-3065.75032,-0.19379,-0.13401,-3065.80444,-0.17893,-0.12126,4032.919213578,-872.7276,-0.1142,-0.0449
16891,17052,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,DMFYKNKYISCMFS-UHFFFAOYSA-N,-5.039,297.39223,-46.78405,527.67713,6.17453,-1325.69475,-0.18925,-0.13198,-1325.74129,-0.17934,-0.12878,2241.122934817,-869.55827,-0.13962,-0.07213
16892,17053,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,DMKAKTKDUNMXRN-UHFFFAOYSA-N,-1.088,355.09582,-45.8443,634.3477,7.04995,-3065.76476,-0.19501,-0.1384,-3065.81777,-0.17886,-0.12402,4111.82101316,-3689.2054,-0.20965,-0.14988
16893,17054,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)NC(O)=C3O,DMLGCDBBFUZATG-UHFFFAOYSA-N,-2.921,424.87211,-45.45674,761.25807,8.09147,-4312.57291,-0.22193,-0.15917,-4312.62385,-0.20121,-0.14047,6438.729944059,-4312.62266,-0.2248,-0.16629
16894,17055,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3N,DNCNWEXPLIDJBE-UHFFFAOYSA-N,-3.554,239.02855,-35.1135,439.37122,5.44982,-793.27705,-0.10465,-0.04256,-793.31901,-0.11683,-0.05412,1271.575936744,-869.55934,-0.13616,-0.07199
16895,17056,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,DNRCMZGCXVVOCA-UHFFFAOYSA-N,-1.811,233.02445,-35.70699,431.8032,5.38771,-737.98374,-0.11222,-0.0505,-738.0252,-0.12362,-0.06144,1130.203013254,-1514.09893,-0.19049,-0.14512
16896,17057,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,DNWNXIYIAPHYQI-UHFFFAOYSA-N,-1.254,311.04453,-65.36008,558.81609,6.43008,-1514.04569,-0.17952,-0.12511,-1514.11607,-0.17515,-0.12453,2838.008569308,-760.49245,-0.14384,-0.08169
16897,17058,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,DOHSBDJITARWIN-UHFFFAOYSA-N,-4.739,277.49904,-42.59215,498.19703,5.93259,-1137.29639,-0.15119,-0.11563,-1137.33963,-0.15517,-0.11769,1809.525771381,-5559.40096,-0.24461,-0.18066
16898,17059,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,DOLFLCAJQZPVKS-UHFFFAOYSA-N,-1.832,252.17281,-14.53876,457.44719,5.59816,-1365.27384,-0.1593,-0.09403,-1365.2913,-0.14983,-0.08722,1851.064984164,-2442.37012,-0.18238,-0.12143
16899,17060,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CNC(=C3)O,DOQZREBWXJRFPF-UHFFFAOYSA-N,-2.511,227.97558,-16.29478,421.12397,5.30007,-968.69271,-0.14263,-0.07676,-968.71235,-0.14059,-0.07725,1285.322893374,-869.5589,-0.14012,-0.07145
16900,17061,c1cc(F)cc(c12)C=C3C(N2)=CNC(F)=C3F,DOUZBLNTFMWKEA-UHFFFAOYSA-N,-4.087,216.11695,-32.77707,405.60451,5.1727,-722.39967,-0.11713,-0.05439,-722.43829,-0.12632,-0.0636,1019.210763746,-770.40902,-0.13209,-0.0671
16901,17062,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,DPBJLIRYIQPRNE-UHFFFAOYSA-N,-0.743,249.48994,-43.91427,452.11433,5.5544,-848.57662,-0.11126,-0.0469,-848.62809,-0.1233,-0.05861,1408.153163632,-2442.36595,-0.17755,-0.12141
16902,17063,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,DPSLAZPMYXRHBF-UHFFFAOYSA-N,-0.85,229.97441,-15.25381,425.94659,5.33965,-968.69289,-0.14531,-0.07632,-968.71103,-0.14369,-0.07679,1273.614493762,-1514.10997,-0.18384,-0.12978
16903,17064,c1c(F)c(F)cc(c12)C=C3C(N2)=CNC=C3F,DPUKLGNCCQNPSG-UHFFFAOYSA-N,-3.894,246.38681,-34.86062,456.4746,5.59018,-848.57102,-0.1004,-0.04331,-848.61095,-0.11352,-0.05612,1424.270417343,-793.28987,-0.10401,-0.04466
16904,17065,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,DQOLRFGTCQCLGW-UHFFFAOYSA-N,-1.946,257.24206,-39.83937,465.10897,5.66104,-903.86921,-0.10718,-0.0458,-903.91347,-0.11867,-0.05647,1566.872501203,-797.56605,-0.12065,-0.05989
16905,17066,c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3,DQZRBSNQZIZGRZ-UHFFFAOYSA-N,-3.515,233.74943,-34.85838,434.3459,5.40858,-737.9903,-0.11759,-0.04746,-738.03045,-0.12791,-0.05883,1139.844078216,-682.69963,-0.12019,-0.0545
16906,17067,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,DRBUKZLMHNAWCY-UHFFFAOYSA-N,-0.736,237.98398,-14.09248,440.78282,5.4614,-1067.84583,-0.14847,-0.07765,-1067.86204,-0.14334,-0.07429,1385.710766744,-959.19328,-0.1196,-0.04684
16907,17068,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,DSARTUJHUVVTBF-UHFFFAOYSA-N,-1.505,287.40633,-49.41704,514.06779,6.06284,-1325.66596,-0.18115,-0.13143,-1325.71903,-0.1711,-0.12856,2278.952971129,-848.5984,-0.10532,-0.03598
16908,17069,Fc1cccc(c12)C=C3C(N2)=CNC(F)=C3F,DSLNTVPRHXOZEB-UHFFFAOYSA-N,-4.147,230.8568,-36.52388,428.20912,5.35821,-947.85889,-0.12003,-0.05838,-947.9042,-0.1277,-0.06431,1412.739638815,-872.71765,-0.11816,-0.05782
16909,17070,c1cc(F)c(F)c(c12)C=C3C(N2)=CNC=C3,DSNHJCSFKDOUIP-UHFFFAOYSA-N,-3.784,249.15328,-34.22595,453.23989,5.56364,-848.57781,-0.10897,-0.04733,-848.61676,-0.11903,-0.05746,1420.332599304,-4936.00038,-0.22779,-0.17119
16910,17071,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,DSZFSGRWEGGCAP-UHFFFAOYSA-N,-1.248,218.22836,-16.87194,409.49134,5.2046,-770.4034,-0.13267,-0.06851,-770.42359,-0.13392,-0.07075,1016.362388039,-2442.37121,-0.18678,-0.1266
16911,17072,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,DSZOTDBUTNISHY-UHFFFAOYSA-N,-1.959,338.43679,-67.39078,619.33526,6.92674,-1702.4575,-0.18661,-0.14177,-1702.52583,-0.18258,-0.13758,3269.841824156,-869.57069,-0.13949,-0.06531
16912,17073,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CNC=C3N,DTDFGNIGAHMCIQ-UHFFFAOYSA-N,-3.158,269.06385,-39.8613,480.65079,5.78859,-1137.27845,-0.15624,-0.11311,-1137.32032,-0.15335,-0.11731,1867.638276206,-737.99883,-0.11716,-0.05175
16913,17074,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CNC=C3,DTJQLGKBMBFIIL-UHFFFAOYSA-N,-3.095,319.17713,-60.95883,549.94135,6.35724,-1514.08974,-0.17192,-0.1184,-1514.1514,-0.17487,-0.1244,2748.23713532,-2442.37149,-0.18872,-0.12402
16914,17075,c1cccc(c12)C=C3C(N2)=CNC(N)=C3N,DTOQGTGLZVTQMO-UHFFFAOYSA-N,-2.83,281.02264,-43.79845,505.82886,5.99522,-1137.29809,-0.15111,-0.11476,-1137.34196,-0.15109,-0.11483,1781.561018245,-3065.79501,-0.19405,-0.13744
16915,17076,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,DVAMDLHFEDTWHD-UHFFFAOYSA-N,-3.441,218.44927,-30.74398,407.76286,5.19042,-797.55321,-0.13309,-0.06189,-797.59054,-0.13583,-0.06724,1155.912446449,-848.59611,-0.11873,-0.04507
16916,17077,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,DVNAOYAUSGHUTK-UHFFFAOYSA-N,-3.536,248.72039,-13.4413,454.86055,5.57694,-1266.13289,-0.15807,-0.08935,-1266.14879,-0.14982,-0.08331,1678.745988948,-1818.94591,-0.16174,-0.11415
16917,17078,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3,DVUMVIDQICOBFI-UHFFFAOYSA-N,-2.643,231.72648,-46.94152,429.99542,5.37287,-947.85208,-0.1181,-0.05481,-947.90757,-0.13119,-0.06736,1411.863633744,-872.71958,-0.11504,-0.04965
16918,17079,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,DVZUZTJPWDPDDA-UHFFFAOYSA-N,-0.772,334.07824,-64.74217,608.57148,6.83841,-1702.45536,-0.18942,-0.1419,-1702.5211,-0.18892,-0.14297,3330.930264039,-1514.073,-0.18082,-0.12809
16919,17080,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,DWVWVZCMJNASPY-UHFFFAOYSA-N,-1.178,220.80511,-35.80554,411.98207,5.22504,-797.55231,-0.11333,-0.0465,-797.59512,-0.12501,-0.05814,1148.908689881,-1325.7127,-0.17575,-0.11934
16920,17081,c1c(F)cc(F)c(c12)C=C3C(N2)=CNC(F)=C3,DYHAACOABDALNI-UHFFFAOYSA-N,-4.094,228.59808,-16.967,422.8874,5.31454,-968.70031,-0.13947,-0.07518,-968.7207,-0.13805,-0.07451,1278.334033545,-903.89492,-0.10651,-0.03792
16921,17082,Nc1cccc(c12)C=C3C(N2)=CNC(N)=C3N,FBKNBSHNXXHCSJ-UHFFFAOYSA-N,-2.995,226.80551,-42.27181,422.41789,5.31069,-872.70111,-0.12382,-0.06117,-872.75048,-0.1333,-0.07021,1261.32498332,-722.40634,-0.11622,-0.05587
16922,17083,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,FBPMANRNNYEAIE-UHFFFAOYSA-N,-1.424,231.36606,-48.99238,429.63656,5.36993,-947.8563,-0.11921,-0.05623,-947.912,-0.12849,-0.06565,1405.328266278,-1325.7036,-0.16142,-0.10871
16923,17084,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,FBXGCWMPZZMTHF-UHFFFAOYSA-N,-1.185,230.08309,-15.32084,426.40454,5.3434,-968.69492,-0.14231,-0.07797,-968.71303,-0.1406,-0.07638,1271.105280491,-903.89157,-0.11189,-0.04723
16924,17085,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC=C3N,FCTUNLXJVREPCR-UHFFFAOYSA-N,-3.556,235.76041,-46.68718,435.43284,5.4175,-1023.01053,-0.12264,-0.0635,-1023.06353,-0.13189,-0.07272,1555.789397743,-4312.59751,-0.22127,-0.16576
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16976,17137,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,GJNKFRXUZCHMNZ-UHFFFAOYSA-N,-3.151,251.61876,-31.20117,458.50648,5.60686,-948.90993,-0.15102,-0.10015,-948.94117,-0.15468,-0.10722,1459.644437696,-872.72501,-0.11687,-0.04255
16977,17138,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,GJWOSPXPSIFULA-UHFFFAOYSA-N,-1.078,250.38562,-41.20361,456.02362,5.58648,-848.57936,-0.11662,-0.04571,-848.62745,-0.12786,-0.05656,1400.213264978,-1325.70123,-0.18371,-0.13027
16978,17139,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,GJZYUBBIEPBBGP-UHFFFAOYSA-N,-3.406,221.25829,-17.04865,411.03478,5.21727,-869.5505,-0.135,-0.0733,-869.57137,-0.1358,-0.07541,1163.567560642,-968.70132,-0.13928,-0.08007
16979,17140,c1cc(N)cc(c12)C=C3C(N2)=C(N)NC(N)=C3N,GJZZWBVWAQYXPE-UHFFFAOYSA-N,-3.014,277.55302,-49.16901,499.27789,5.94146,-1137.28225,-0.15878,-0.12038,-1137.33712,-0.16,-0.11964,1811.731989139,-682.69875,-0.11398,-0.0529
16980,17141,O=C(O)c1cccc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,GKGOFGSLYZJLRU-UHFFFAOYSA-N,-2.1,230.42572,-15.37269,427.36918,5.35132,-968.70362,-0.14321,-0.0714,-968.72142,-0.14079,-0.07133,1262.908686487,-797.56248,-0.13198,-0.0655
16981,17142,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC=C3N,GKMJJMTWXIIQSP-UHFFFAOYSA-N,-3.169,239.53117,-16.15711,439.23323,5.44869,-1166.98956,-0.14863,-0.08776,-1167.00911,-0.14365,-0.08391,1564.359853707,-848.59508,-0.12082,-0.04907
16982,17143,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,GLCISXATTNTYGO-UHFFFAOYSA-N,-0.741,210.38001,-23.71105,396.48585,5.09787,-647.24835,-0.11934,-0.05485,-647.2762,-0.128,-0.06376,912.536758271,-948.88656,-0.15513,-0.09134
16983,17144,c1cc(O)cc(c12)C=C3C(N2)=C(O)NC=C3,GLJSVBDWQLCKJE-UHFFFAOYSA-N,-3.033,218.29672,-15.64052,409.88823,5.20786,-770.40314,-0.13571,-0.06436,-770.42136,-0.13696,-0.06809,1015.681354676,-770.40762,-0.13081,-0.06835
16984,17145,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,GLOIGUGECSVCDE-UHFFFAOYSA-N,-1.58,317.02523,-56.44247,575.92373,6.57048,-1514.08298,-0.18908,-0.13268,-1514.13788,-0.18442,-0.13003,2770.586878456,-793.29826,-0.10241,-0.03733
16985,17146,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CNC(=C3)O,GNNFTXVZDQXJQI-UHFFFAOYSA-N,-2.562,379.39846,-55.60159,665.12951,7.30257,-3065.74512,-0.19993,-0.13865,-3065.80773,-0.18415,-0.12339,3964.308933547,-1325.6983,-0.16792,-0.1259
16986,17147,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,GNPRCMZUZRWSJB-UHFFFAOYSA-N,-1.708,230.01166,-42.4292,426.23251,5.34199,-947.86213,-0.1159,-0.0544,-947.91016,-0.12715,-0.06457,1413.114499745,-793.29739,-0.109,-0.0479
16987,17148,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3F,GNTHBXYQQQWKQX-UHFFFAOYSA-N,-4.395,225.53483,-30.17136,422.23464,5.30918,-682.6925,-0.11501,-0.04171,-682.72823,-0.12656,-0.05313,1003.41268323,-793.30403,-0.10846,-0.03982
16988,17149,c1ccc(N)c(c12)C=C3C(N2)=CNC=C3N,GOCNSQCFOKIUKS-UHFFFAOYSA-N,-3.038,406.17306,-49.75115,675.89189,7.39089,-3689.15516,-0.20645,-0.14869,-3689.21064,-0.18672,-0.13092,5058.413780971,-1098.19093,-0.12664,-0.05754
16989,17150,c1cccc(c12)C=C3C(N2)=C(O)NC(O)=C3O,GPFXPGQYGQXZFU-UHFFFAOYSA-N,-3.355,226.68915,-39.63474,423.0395,5.31579,-872.70466,-0.11841,-0.05302,-872.75159,-0.12976,-0.06396,1278.902341447,-1702.4856,-0.17263,-0.12863
16990,17151,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3,GPJRLCUUCGVJHW-UHFFFAOYSA-N,-3.816,371.75627,-55.95693,647.55681,7.15835,-3065.75698,-0.20054,-0.13866,-3065.8196,-0.18369,-0.12329,3989.908790734,-959.18738,-0.1054,-0.04125
16991,17152,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,GPTIFXAPPRERHM-UHFFFAOYSA-N,-2.989,231.45709,-15.65465,430.74814,5.37905,-968.70511,-0.14486,-0.07121,-968.72319,-0.14201,-0.07069,1252.709877996,-872.72501,-0.13063,-0.06241
16992,17153,c1cccc(c12)C(F)=C3C(N2)=C(F)NC=C3,GQYUSHLPPZVQRQ-UHFFFAOYSA-N,-4.073,296.64221,-61.03625,541.22315,6.28569,-1325.66659,-0.17146,-0.13041,-1325.73182,-0.16792,-0.1249,2266.119271657,-793.3007,-0.11016,-0.04693
16993,17154,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,GRCZICRTCYUDTE-UHFFFAOYSA-N,-3.127,239.32534,-33.35805,439.75896,5.453,-793.28224,-0.10638,-0.0431,-793.32048,-0.11976,-0.05548,1280.353649121,-848.5956,-0.10584,-0.04664
16994,17155,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,GSVWKAQUJHCEGO-UHFFFAOYSA-N,-1.72,216.83168,-30.17098,403.40699,5.15467,-797.55147,-0.12097,-0.05994,-797.58694,-0.12677,-0.06817,1173.115446389,-738.00156,-0.10855,-0.04193
16995,17156,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3N,GTLAESVBNZOEFE-UHFFFAOYSA-N,-3.133,232.28299,-41.40871,431.26621,5.3833,-947.85832,-0.12712,-0.05824,-947.90606,-0.13678,-0.06747,1404.522773056,-738.00165,-0.11169,-0.04763
16996,17157,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC(=C3)N,GVHNGRNXQBNIRA-UHFFFAOYSA-N,-3.036,295.49278,-50.53924,517.65267,6.09226,-1325.69845,-0.16791,-0.11342,-1325.75056,-0.17034,-0.11737,2288.331605683,-3065.78879,-0.19048,-0.13961
16997,17158,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,GVLADYHLQMFDSY-UHFFFAOYSA-N,-2.829,429.55825,-47.26711,714.09387,7.70441,-4312.57806,-0.23145,-0.16831,-4312.63199,-0.20916,-0.14697,6442.232708234,-903.8966,-0.10746,-0.0426
16998,17159,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,GXCBMGVOLASMNQ-UHFFFAOYSA-N,-2.067,293.75218,-53.14373,520.52738,6.11585,-1325.66978,-0.19063,-0.14114,-1325.72587,-0.17261,-0.13147,2210.525756399,-793.29654,-0.1013,-0.04069
16999,17160,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,GXCKVJDTBJZTMO-UHFFFAOYSA-N,-3.454,231.37565,-14.13798,430.07156,5.3735,-968.69834,-0.1446,-0.07161,-968.71443,-0.14196,-0.07085,1261.051940964,-737.99742,-0.10507,-0.04255
17000,17161,c1ccc(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,GXNRONJBOIKYOC-UHFFFAOYSA-N,-3.049,231.44881,-45.22302,428.59454,5.36138,-947.85544,-0.12219,-0.05264,-947.90886,-0.13404,-0.06437,1401.230070337,-1514.11076,-0.18889,-0.13553
17001,17162,Nc1cccc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,GXROJMPIBIAXQI-UHFFFAOYSA-N,-3.148,224.10126,-38.16122,416.85111,5.265,-872.71021,-0.13027,-0.05584,-872.75595,-0.13416,-0.06122,1271.86825269,-2442.37373,-0.17998,-0.11964
17002,17163,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3N,GYDMAWAZLQMFLM-UHFFFAOYSA-N,-3.568,239.99059,-36.27635,440.00486,5.45502,-793.27818,-0.11148,-0.04675,-793.31941,-0.12107,-0.0555,1274.352383368,-1325.72531,-0.1723,-0.11902
17003,17164,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC=C3,GYILUWVODSHIAJ-UHFFFAOYSA-N,-3.117,295.00595,-51.44267,527.37524,6.17205,-1325.67796,-0.18268,-0.13077,-1325.73166,-0.17164,-0.12576,2236.680224348,-1098.18727,-0.11737,-0.05863
17004,17165,Nc1cccc(c12)C(N)=C3C(N2)=CNC(=C3)N,GYIOPDBMBWSRFT-UHFFFAOYSA-N,-2.997,333.61349,-42.63893,582.57208,6.62504,-2442.33245,-0.1854,-0.12615,-2442.37985,-0.17595,-0.11805,3076.644345902,-682.69698,-0.1118,-0.0529
17005,17166,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,GYUFCOFYAJVISK-UHFFFAOYSA-N,-1.038,241.23826,-14.28424,442.50211,5.47551,-1166.99767,-0.15216,-0.08704,-1167.01439,-0.14637,-0.08345,1548.291913149,-968.70614,-0.1422,-0.07774
17006,17167,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,GZKQQMYZXLGIFO-UHFFFAOYSA-N,-3.601,254.80791,-31.19259,464.85976,5.659,-948.90204,-0.14047,-0.10747,-948.93274,-0.14365,-0.10992,1431.935872832,-3689.18217,-0.20825,-0.15586
17007,17168,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3,HACNLUFUIWKDTO-UHFFFAOYSA-N,-3.113,221.59709,-16.62466,411.22347,5.21882,-869.54601,-0.13507,-0.07313,-869.56613,-0.13643,-0.075,1162.401805215,-793.30071,-0.1089,-0.04109
17008,17169,c1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC=C3,HADNIMYVFKUWHJ-UHFFFAOYSA-N,-2.98,229.65152,-41.64044,425.72044,5.33779,-947.85643,-0.11063,-0.0579,-947.90549,-0.12386,-0.06893,1428.078755417,-793.3029,-0.11174,-0.04541
17009,17170,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,HCNSLQVXLIFBQG-UHFFFAOYSA-N,-1.973,391.89899,-44.52634,677.82048,7.40672,-3689.16725,-0.20673,-0.14552,-3689.21742,-0.18657,-0.12825,5188.394764755,-848.59641,-0.11301,-0.04925
17010,17171,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,HCRNXTJKPRNWAJ-UHFFFAOYSA-N,-1.396,212.73786,-26.06152,398.34207,5.1131,-722.40028,-0.12316,-0.06016,-722.4328,-0.12701,-0.06537,1042.965778719,-3689.20159,-0.21397,-0.15334
17011,17172,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,HDSLBPNHDOVZAQ-UHFFFAOYSA-N,-1.64,251.79774,-44.29679,462.29159,5.63792,-848.58404,-0.10816,-0.0389,-848.63466,-0.12011,-0.05041,1383.350902499,-3689.21088,-0.20544,-0.15337
17012,17173,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,HDTSHSAQCOUCLB-UHFFFAOYSA-N,-2.843,215.26521,-34.02136,403.67186,5.15684,-722.39299,-0.11739,-0.05563,-722.43307,-0.12841,-0.0669,1029.164084929,-793.29471,-0.10899,-0.04417
17013,17174,c1cccc(c12)C(N)=C3C(N2)=C(N)NC=C3,HDWARHRZXKZIBS-UHFFFAOYSA-N,-3.04,225.3992,-44.2745,419.35101,5.28552,-872.70776,-0.1162,-0.04628,-872.75731,-0.12424,-0.0564,1259.000895802,-903.89887,-0.11768,-0.04539
17014,17175,c1cc(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3F,HEDKZNXHADOQRO-UHFFFAOYSA-N,-4.661,229.62019,-15.43935,425.2003,5.33352,-968.7033,-0.14305,-0.0713,-968.72162,-0.14019,-0.07141,1266.654419164,-1702.48473,-0.18883,-0.13899
17015,17176,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,HFFYQKVHXPKEHD-UHFFFAOYSA-N,-0.956,235.25257,-17.76747,433.05849,5.39801,-1067.84245,-0.14409,-0.0836,-1067.8639,-0.13958,-0.07998,1402.439683259,-872.71825,-0.11193,-0.0518
17016,17177,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CNC(=C3)N,HFKRMLGGCAECAS-UHFFFAOYSA-N,-3.132,293.77225,-45.37335,523.14176,6.1373,-1818.92971,-0.16075,-0.10417,-1818.98318,-0.15147,-0.09769,2142.917482784,-793.29428,-0.10873,-0.04763
17017,17178,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CNC(=C3)N,HFSGOWZLGYMQHN-UHFFFAOYSA-N,-3.392,223.27736,-36.27937,414.17547,5.24304,-872.70882,-0.11783,-0.0541,-872.7523,-0.12471,-0.06075,1292.213397595,-948.92541,-0.15073,-0.10028
17018,17179,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,HFVSUPKXNXQEGX-UHFFFAOYSA-N,-3.377,235.8711,-15.46798,435.17816,5.41541,-1067.84719,-0.14784,-0.08715,-1067.86576,-0.14424,-0.08382,1405.328600801,-848.59792,-0.11657,-0.04627
17019,17180,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,HGITVHDFHNXDFP-UHFFFAOYSA-N,-0.813,215.94385,-33.90581,405.69546,5.17345,-722.40025,-0.11565,-0.0472,-722.44065,-0.12546,-0.05777,1017.67769869,-869.56312,-0.13487,-0.07348
17020,17181,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,HGMTYEWKRCJTOR-UHFFFAOYSA-N,-0.722,388.89272,-35.03403,639.84462,7.09506,-3689.17111,-0.20874,-0.14982,-3689.20846,-0.19026,-0.13092,5195.416178075,-1137.30189,-0.1586,-0.12017
17021,17182,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CNC=C3N,HHZVJJWMQJHJHJ-UHFFFAOYSA-N,-3.329,220.95122,-42.25914,413.21236,5.23514,-797.54592,-0.11527,-0.05004,-797.59558,-0.12703,-0.06221,1140.292798562,-968.71797,-0.14278,-0.07131
17022,17183,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,HIAVHNSYKATLBC-UHFFFAOYSA-N,-3.554,359.22399,-40.21688,621.30443,6.9429,-3065.76192,-0.19434,-0.14408,-3065.80849,-0.17198,-0.12489,3945.454200762,-1167.00543,-0.14817,-0.0873
17023,17184,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,HIFFUSHIGDDXBA-UHFFFAOYSA-N,-1.766,211.21404,-16.47722,397.67971,5.10766,-671.24982,-0.12769,-0.06202,-671.26943,-0.13207,-0.06738,910.772780916,-647.25875,-0.11944,-0.05525
17024,17185,Oc1c(O)c(O)cc(c12)C=C3C(N2)=CNC=C3O,HIGHWKMDRDHBGY-UHFFFAOYSA-N,-2.657,362.55912,-41.7233,644.6042,7.13412,-3065.74989,-0.188,-0.14238,-3065.7965,-0.17072,-0.12857,3987.5850692,-770.41487,-0.13572,-0.06472
17025,17186,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3,HIMVVESXGLCUJJ-UHFFFAOYSA-N,-3.331,385.54639,-51.81236,653.99858,7.21122,-3689.15235,-0.21327,-0.15452,-3689.21103,-0.19514,-0.13602,5345.636773089,-1514.10971,-0.18834,-0.13194
17026,17187,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3,HJJYDNZGTAEVRH-UHFFFAOYSA-N,-2.909,319.22067,-54.17807,569.26966,6.51587,-1514.08767,-0.19388,-0.14124,-1514.14079,-0.18476,-0.13357,2703.944550302,-3065.77884,-0.19884,-0.13769
17027,17188,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)NC(N)=C3N,HJMQEWWTAYXCAZ-UHFFFAOYSA-N,-3.395,227.99747,-35.34407,420.55687,5.29541,-947.86421,-0.11619,-0.0535,-947.90712,-0.12253,-0.0592,1428.98682981,-947.88004,-0.11568,-0.05426
17028,17189,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CNC=C3,HJXGNFUHVMEUFC-UHFFFAOYSA-N,-3.886,306.73394,-65.25314,565.67343,6.48635,-1514.0392,-0.17495,-0.12313,-1514.10909,-0.17355,-0.12397,2859.863197778,-682.7064,-0.11528,-0.04227
17029,17190,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,HLBNUSNWQGXBFJ-UHFFFAOYSA-N,-1.913,228.69706,-17.88758,423.76185,5.32172,-968.69839,-0.14252,-0.07487,-968.72041,-0.13931,-0.0747,1272.396216482,-3689.19414,-0.20502,-0.14744
17030,17191,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,HLRGMMASJMITLX-UHFFFAOYSA-N,-4.734,221.58696,-35.4765,414.68474,5.24722,-797.54612,-0.12693,-0.06264,-797.58792,-0.1342,-0.07034,1132.057746859,-872.7194,-0.11852,-0.05334
17031,17192,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,HNBGSHACQSSGBW-UHFFFAOYSA-N,-4.874,221.35809,-34.83921,414.71539,5.24747,-797.54466,-0.12215,-0.06257,-797.58515,-0.13249,-0.07201,1155.913398215,-3065.79155,-0.19955,-0.13796
17032,17193,Oc1cccc(c12)C=C3C(N2)=CNC=C3,HNLPHTQUKJXVBQ-UHFFFAOYSA-N,-3.424,246.65617,-16.84213,450.05243,5.53748,-1266.12825,-0.1548,-0.08827,-1266.14868,-0.14656,-0.08281,1691.792678844,-968.72045,-0.14433,-0.07102
17033,17194,Fc1cccc(c12)C=C3C(N2)=CNC(F)=C3,HNSRAIHYRCPZNN-UHFFFAOYSA-N,-3.858,241.71592,-39.60366,445.14924,5.49724,-793.28611,-0.10958,-0.03982,-793.33178,-0.12178,-0.05138,1250.979120537,-1325.68949,-0.17079,-0.12997
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17035,17196,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,HPPDYRAGFPLCTL-UHFFFAOYSA-N,-1.036,348.5392,-33.16846,612.3095,6.86909,-3065.75947,-0.19479,-0.142,-3065.79716,-0.17834,-0.12993,4190.132679684,-797.56539,-0.12087,-0.0601
17036,17197,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,HPRLPYZXSLXFPE-UHFFFAOYSA-N,-2.691,211.0484,-20.94566,398.51491,5.11452,-647.2447,-0.12623,-0.06196,-647.26943,-0.13243,-0.06841,912.612505403,-947.8753,-0.12692,-0.05812
17037,17198,c1c(N)ccc(c12)C=C3C(N2)=CNC(=C3)N,HQDSMSRKXDZTSR-UHFFFAOYSA-N,-2.882,294.71239,-39.92928,524.9387,6.15205,-1818.9231,-0.15795,-0.10771,-1818.96925,-0.1495,-0.10199,2109.493304062,-1325.71934,-0.16756,-0.1132
17038,17199,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,HQDVLJQSHFTBKU-UHFFFAOYSA-N,-0.945,240.24034,-19.02779,439.95089,5.45458,-1166.98193,-0.1494,-0.08241,-1167.00575,-0.14238,-0.07846,1546.788760165,-4312.62336,-0.22975,-0.16678
17039,17200,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC=C3,HQFUXSMAGCTGHA-UHFFFAOYSA-N,-2.642,229.99364,-41.29264,426.38162,5.34322,-947.85556,-0.11658,-0.05871,-947.90398,-0.1257,-0.06789,1409.678986831,-1325.69497,-0.18966,-0.1406
17040,17201,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,HRDHPKMHSXSSOF-UHFFFAOYSA-N,-0.988,232.98347,-16.41753,428.72128,5.36242,-1067.84144,-0.14466,-0.08644,-1067.86129,-0.14214,-0.08463,1432.589024862,-968.71349,-0.14425,-0.07161
17041,17202,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,HRNGQMMRMPKARO-UHFFFAOYSA-N,-4.5,279.78898,-27.30122,499.92474,5.94677,-1818.93542,-0.16723,-0.10107,-1818.96727,-0.15989,-0.09708,2266.23359052,-947.87257,-0.12218,-0.05274
17042,17203,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,HRSGICXFHUCGJM-UHFFFAOYSA-N,-1.732,225.48141,-28.43052,422.79535,5.31378,-682.69154,-0.12148,-0.05038,-682.72392,-0.13012,-0.06037,1019.960217477,-872.72536,-0.12999,-0.05588
17043,17204,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,HRSYTNBFPCVLMI-UHFFFAOYSA-N,-3.108,237.45104,-49.49237,439.33677,5.44954,-1023.00848,-0.12488,-0.05573,-1023.06648,-0.13646,-0.06731,1544.130682285,-793.29426,-0.11147,-0.0468
17044,17205,c1ccc(O)c(c12)C(O)=C3C(N2)=CNC=C3O,HSMODDQRRAAXOR-UHFFFAOYSA-N,-3.254,221.42431,-36.90989,414.00064,5.24161,-797.55887,-0.11716,-0.04152,-797.59956,-0.12703,-0.05261,1134.3840584,-1325.70033,-0.18171,-0.12997
17045,17206,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)NC(O)=C3O,HTQGBBOMPPAMCQ-UHFFFAOYSA-N,-2.8,236.62036,-43.72929,438.22506,5.44041,-1023.01495,-0.12196,-0.05442,-1023.06773,-0.13025,-0.06103,1537.16166745,-2442.35971,-0.18457,-0.12537
17046,17207,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,HUBWVFBKQLSYNB-UHFFFAOYSA-N,-1.8,237.56299,-40.94378,435.5359,5.41834,-1098.17512,-0.12416,-0.05628,-1098.22205,-0.13093,-0.0636,1708.043008272,-1167.01424,-0.1516,-0.08669
17047,17208,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,HUGFTKXOUIJBGO-UHFFFAOYSA-N,-0.87,332.12615,-72.77217,577.38608,6.58248,-1702.43596,-0.18369,-0.13374,-1702.51244,-0.18104,-0.13243,3354.809700087,-948.91816,-0.14032,-0.10717
17048,17209,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,HUMXHBWJJXPZIV-UHFFFAOYSA-N,-1.748,344.76008,-49.90402,602.36145,6.78744,-3065.75107,-0.2032,-0.1385,-3065.80941,-0.18991,-0.12166,4279.147117057,-869.55909,-0.13479,-0.0732
17049,17210,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)NC(F)=C3,HVSFJVGIZIJPOF-UHFFFAOYSA-N,-4.555,221.57352,-31.98976,415.38987,5.25301,-797.55254,-0.12063,-0.05467,-797.58963,-0.12993,-0.06337,1150.270691831,-947.87217,-0.11073,-0.05817
17050,17211,Oc1c(O)cc(O)c(c12)C=C3C(N2)=CNC(O)=C3O,HWMIEYAYWLMORY-UHFFFAOYSA-N,-2.664,213.43972,-24.73736,400.53465,5.13109,-627.38801,-0.11719,-0.05494,-627.41729,-0.12575,-0.0639,910.64671613,-3689.20574,-0.20563,-0.14453
17051,17212,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC(=C3)O,HWNROXROHMRHJY-UHFFFAOYSA-N,-2.718,225.87739,-44.98579,419.52038,5.28691,-872.69857,-0.11247,-0.05394,-872.75184,-0.12593,-0.06662,1276.196443066,-722.41225,-0.12294,-0.06013
17052,17213,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC=C3,HXCTUPWGEZCCKW-UHFFFAOYSA-N,-3.765,272.25062,-34.41303,481.02416,5.79165,-1818.92898,-0.17378,-0.10893,-1818.97126,-0.16567,-0.10142,2311.638754616,-848.60284,-0.10811,-0.03962
17053,17214,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,HXMHSHZDXLRNLZ-UHFFFAOYSA-N,-1.746,316.36418,-57.5431,568.78061,6.51185,-1514.07185,-0.18015,-0.13415,-1514.13002,-0.17802,-0.13182,2783.412976514,-722.40602,-0.11743,-0.05572
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17055,17216,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,HYZYFJXXSQYSGE-UHFFFAOYSA-N,-4.837,256.03667,-45.13561,464.35019,5.65482,-903.86831,-0.10398,-0.04191,-903.91875,-0.11607,-0.0533,1540.973298684,-968.71753,-0.1428,-0.07132
17056,17217,O=C(O)c1cccc(c12)C=C3C(N2)=CNC(=C3)C(=O)O,IAOSUWGQBMJQIB-UHFFFAOYSA-N,-2.68,223.61864,-31.48355,417.2279,5.26809,-682.68471,-0.10917,-0.05015,-682.72259,-0.12033,-0.06088,1014.602062032,-1067.85722,-0.1438,-0.08344
17057,17218,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,IBFRVIPHIAROII-UHFFFAOYSA-N,-3.982,224.88019,-32.15328,417.45778,5.26998,-872.70803,-0.11699,-0.05265,-872.74868,-0.12455,-0.05942,1278.92805597,-1818.94952,-0.16043,-0.10428
17058,17219,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,IDKBSYNMMULWJW-UHFFFAOYSA-N,-2.793,255.72648,-41.14754,464.49817,5.65603,-903.86838,-0.10396,-0.04384,-903.91495,-0.11502,-0.05505,1556.179055085,-872.72371,-0.11772,-0.05395
17059,17220,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,IDRPFZLASRSFNY-UHFFFAOYSA-N,-0.727,229.77536,-17.01314,425.69137,5.33755,-968.69523,-0.14257,-0.08093,-968.71593,-0.14066,-0.0794,1268.630987462,-1067.86371,-0.14735,-0.08677
17060,17221,c1ccc(O)c(c12)C(O)=C3C(N2)=CNC=C3,IDYZEBANCFWVBH-UHFFFAOYSA-N,-3.199,233.15892,-42.51412,429.44127,5.36833,-1023.01051,-0.11406,-0.06383,-1023.06121,-0.12511,-0.07303,1574.015028963,-722.41209,-0.11571,-0.04743
17061,17222,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,IEBCZXSQZVBCBU-UHFFFAOYSA-N,-3.564,228.28567,-16.1462,422.7543,5.31345,-968.70374,-0.14314,-0.07566,-968.72313,-0.14101,-0.07619,1279.741114909,-3689.21216,-0.20739,-0.14847
17062,17223,c1ccc(O)c(c12)C=C3C(N2)=CNC=C3O,IEFZTADILQOAQS-UHFFFAOYSA-N,-3.136,234.45326,-33.22426,436.57135,5.42684,-737.98616,-0.10757,-0.0416,-738.02451,-0.11791,-0.05287,1130.985414632,-797.56076,-0.11525,-0.0501
17063,17224,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC(=C3)O,IEILCHZLNBIZOY-UHFFFAOYSA-N,-2.648,229.64476,-40.35407,425.42949,5.3354,-947.8601,-0.12234,-0.0568,-947.90644,-0.12996,-0.06576,1402.77889568,-3065.7968,-0.19346,-0.14323
17064,17225,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CNC(F)=C3,IEJNHJSKKOPMFS-UHFFFAOYSA-N,-4.462,337.1028,-77.42211,607.23559,6.82744,-1702.42838,-0.17809,-0.13546,-1702.51029,-0.17725,-0.13041,3291.244137849,-671.25948,-0.1277,-0.0623
17065,17226,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3F,IEKMINDTBRATCO-UHFFFAOYSA-N,-4.698,231.11358,-17.49685,429.08738,5.36542,-968.69652,-0.14127,-0.07827,-968.71733,-0.13838,-0.07543,1253.993541756,-3065.78408,-0.18696,-0.14154
17066,17227,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3,IFLKZFZTVOAQST-UHFFFAOYSA-N,-1.458,301.99708,-50.32012,538.28176,6.26156,-1325.69495,-0.17219,-0.12955,-1325.74472,-0.16661,-0.12886,2194.530916435,-3689.19031,-0.212,-0.15343
17067,17228,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC=C3,IFXRJFDGOJYZNE-UHFFFAOYSA-N,-2.696,230.28501,-17.07705,427.16616,5.34965,-968.69394,-0.14103,-0.07734,-968.71476,-0.13791,-0.07503,1262.375123641,-1514.11433,-0.19288,-0.14063
17068,17229,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3F,IGABPTCDTCWWRA-UHFFFAOYSA-N,-4.517,339.10777,-72.30255,588.45561,6.67332,-1702.44634,-0.18859,-0.12818,-1702.52179,-0.18721,-0.13089,3313.697965243,-947.88,-0.11593,-0.05326
17069,17230,c1c(O)cc(O)c(c12)C=C3C(N2)=CNC=C3,IGHDYWUNHZBASP-UHFFFAOYSA-N,-2.939,227.73741,-28.88431,422.94094,5.31498,-760.49004,-0.13347,-0.0781,-760.52357,-0.13892,-0.08878,1108.983929387,-1514.06627,-0.17433,-0.12275
17070,17231,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,IGJKTHVFVVKNPD-UHFFFAOYSA-N,-0.733,322.38872,-57.63348,561.29706,6.45044,-1514.09109,-0.17319,-0.12728,-1514.14886,-0.1752,-0.12765,2716.080226026,-968.71208,-0.14238,-0.07507
17071,17232,c1c(O)cc(O)c(c12)C=C3C(N2)=CNC=C3O,IGWDKZMDACWAKA-UHFFFAOYSA-N,-3.065,231.24699,-15.76666,429.1194,5.36568,-968.69319,-0.14449,-0.073,-968.71152,-0.14174,-0.07225,1258.228698648,-797.5613,-0.12682,-0.06269
17072,17233,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,IHBOPFIFRZGWEV-UHFFFAOYSA-N,-1.181,354.47099,-82.61512,644.14088,7.13032,-1890.82503,-0.19201,-0.13923,-1890.90921,-0.18847,-0.13567,3913.856682618,-797.56029,-0.1222,-0.06276
17073,17234,Fc1cccc(c12)C=C3C(N2)=CNC=C3,IHEHXMXMXMVESH-UHFFFAOYSA-N,-3.611,358.93082,-79.46626,645.50538,7.14152,-1890.82852,-0.18824,-0.14373,-1890.91038,-0.18559,-0.14056,3835.150189309,-1266.1458,-0.1543,-0.0879
17074,17235,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,IIAKKHCAOSCNMM-UHFFFAOYSA-N,-1.155,242.07793,-40.88225,445.93506,5.50369,-793.28176,-0.1073,-0.04603,-793.32898,-0.11913,-0.0585,1264.852195013,-793.3038,-0.10985,-0.04097
17075,17236,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,IIQCREOCHUBUIH-UHFFFAOYSA-N,-0.801,240.21053,-39.93824,442.5792,5.47615,-793.28227,-0.11252,-0.04915,-793.32759,-0.12395,-0.06001,1263.74899841,-1325.72497,-0.16192,-0.12094
17076,17237,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,IIWXMPKCAZKIIL-UHFFFAOYSA-N,-1.962,336.94489,-66.03212,611.07649,6.85897,-1702.46593,-0.19286,-0.13729,-1702.53066,-0.18843,-0.13578,3293.680800498,-3065.79263,-0.19357,-0.14118
17077,17238,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3,IIYTWVKQYBUCLP-UHFFFAOYSA-N,-2.576,223.42357,-14.50005,415.97216,5.25779,-869.5478,-0.13874,-0.0695,-869.56466,-0.13931,-0.07215,1150.746892371,-647.25521,-0.12614,-0.06224
17078,17239,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,IJHQDZYMRMLTTM-UHFFFAOYSA-N,-2.044,216.91145,-16.46389,405.91027,5.17521,-770.40085,-0.13398,-0.06355,-770.42065,-0.13577,-0.06816,1025.635945383,-1818.94323,-0.15792,-0.10776
17079,17240,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,IJSCIZGVHHQICB-UHFFFAOYSA-N,-4.415,321.30664,-65.69631,576.55734,6.57567,-1514.05462,-0.16265,-0.1245,-1514.12279,-0.16381,-0.12232,2725.346548428,-1166.99774,-0.14914,-0.08229
17080,17241,c1cc(O)cc(c12)C=C3C(N2)=CNC(O)=C3O,IKCZXGSLKVUODW-UHFFFAOYSA-N,-3.161,223.50637,-18.33722,416.0483,5.25841,-869.55059,-0.13457,-0.06984,-869.57316,-0.1335,-0.0703,1139.123723142,-947.87154,-0.11645,-0.05875
17081,17242,Oc1cccc(c12)C=C3C(N2)=C(O)NC=C3O,IKGNQGMVQAWPHW-UHFFFAOYSA-N,-3.095,236.95627,-15.597,437.92481,5.43795,-1067.84692,-0.14965,-0.07834,-1067.86542,-0.14523,-0.07625,1391.661232502,-1067.85704,-0.14427,-0.0861
17082,17243,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,IKHDFANPJZMDHQ-UHFFFAOYSA-N,-5.312,230.12096,-43.19152,426.5639,5.34471,-947.85307,-0.11582,-0.06298,-947.90401,-0.12643,-0.07275,1420.968957798,-1818.95555,-0.1667,-0.10084
17083,17244,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC(=C3)N,ILBLCUCRTCZKNA-UHFFFAOYSA-N,-3.358,418.40092,-46.15701,665.06103,7.30201,-4312.5594,-0.23013,-0.16822,-4312.61182,-0.21349,-0.15124,6722.956225704,-682.7049,-0.12139,-0.05078
17084,17245,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,ILMZRXXLGSWYOR-UHFFFAOYSA-N,-1.688,227.37863,-36.08923,420.43162,5.29438,-947.8651,-0.12916,-0.0633,-947.90613,-0.13315,-0.06957,1425.095667978,-1023.02697,-0.12456,-0.05549
17085,17246,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,IMHJMIFOMPOQKM-UHFFFAOYSA-N,-1.13,280.75469,-38.8326,507.1846,6.00635,-1818.9279,-0.16334,-0.09786,-1818.97484,-0.15516,-0.09211,2231.577022806,-797.57313,-0.11736,-0.04223
17086,17247,c1cccc(c12)C=C3C(N2)=C(O)NC=C3,INIUCXQJVOTZGZ-UHFFFAOYSA-N,-3.565,350.26225,-48.15672,617.47466,6.91147,-3065.76468,-0.2049,-0.14049,-3065.82329,-0.18328,-0.12149,4131.919767545,-1023.03383,-0.12161,-0.05445
17087,17248,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,INTKLVJCBABLDA-UHFFFAOYSA-N,-1.9,257.55654,-47.00377,468.89513,5.69211,-903.87724,-0.10363,-0.03418,-903.93018,-0.11586,-0.04613,1537.084947527,-1098.19292,-0.12383,-0.05596
17088,17249,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,INWVCMHLEWEVJI-UHFFFAOYSA-N,-4.789,338.69117,-42.33586,584.81845,6.64347,-2442.34114,-0.18049,-0.12247,-2442.38838,-0.1703,-0.11368,2991.495537227,-1702.46566,-0.18296,-0.13326
17089,17250,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3O,IOQOSQRSTZRUTA-UHFFFAOYSA-N,-2.76,294.95733,-55.4984,516.61531,6.08374,-1325.67881,-0.16708,-0.11825,-1325.73733,-0.16487,-0.11984,2280.058482521,-3065.78379,-0.2023,-0.13748
17090,17251,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,IOUIPBCFHCREDV-UHFFFAOYSA-N,-4.721,236.9939,-16.13169,437.62629,5.4355,-1067.84003,-0.14841,-0.07919,-1067.85936,-0.14244,-0.07555,1385.76808584,-797.56763,-0.1207,-0.05501
17091,17252,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,IPHRTVSPTWWNHC-UHFFFAOYSA-N,-1.448,346.64376,-40.56363,617.54771,6.91207,-3065.76717,-0.20373,-0.13785,-3065.8144,-0.18694,-0.12025,4155.658054285,-627.39889,-0.11725,-0.05501
17092,17253,c1cccc(c12)C=C3C(N2)=C(N)NC(=C3)N,IPJWSUBMYIGYHW-UHFFFAOYSA-N,-2.831,241.07044,-39.50731,440.52823,5.45931,-793.28029,-0.104,-0.04637,-793.32533,-0.11593,-0.05847,1279.342861855,-872.71329,-0.11266,-0.05416
17093,17254,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,IPRAYJFWMZKEDH-UHFFFAOYSA-N,-2.962,299.62122,-40.79532,536.51937,6.24709,-1818.92556,-0.16149,-0.1119,-1818.97191,-0.14991,-0.10335,2033.524372544,-1818.94909,-0.17346,-0.10853
17094,17255,Oc1c(O)ccc(c12)C=C3C(N2)=CNC(=C3)O,IPUGSMRHMGHQDX-UHFFFAOYSA-N,-3.129,227.98692,-28.90011,423.43618,5.31904,-760.49431,-0.13795,-0.07502,-760.52736,-0.14288,-0.08094,1109.542481733,-1514.09885,-0.17917,-0.13322
17095,17256,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,IPUJSRHYFOWLCI-UHFFFAOYSA-N,-2.774,287.08539,-52.14361,523.59166,6.141,-1325.6692,-0.17952,-0.12683,-1325.72476,-0.17511,-0.12341,2315.908667472,-682.698,-0.1145,-0.05259
17096,17257,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,IQAKQQPWOQBGRA-UHFFFAOYSA-N,-2.853,397.47793,-46.4355,659.14556,7.25346,-3689.14579,-0.19857,-0.15185,-3689.19948,-0.18193,-0.14126,5204.066324272,-903.8882,-0.10416,-0.04227
17097,17258,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,IQEKZDJTUCQDLI-UHFFFAOYSA-N,-1.897,242.28798,-15.43243,444.68253,5.49341,-1166.98708,-0.15273,-0.08345,-1167.00603,-0.14551,-0.07889,1532.548288964,-682.69753,-0.10937,-0.05022
17098,17259,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,IQRVUPUHWIOWNF-UHFFFAOYSA-N,-0.965,240.07944,-16.93725,439.43798,5.45037,-1166.98121,-0.15107,-0.0871,-1167.00185,-0.14506,-0.08358,1556.784842148,-872.72312,-0.11684,-0.05281
17099,17260,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)NC=C3,IQVKMGHITWOSQM-UHFFFAOYSA-N,-2.999,218.95504,-35.62592,408.17553,5.1938,-797.54752,-0.11577,-0.05219,-797.58851,-0.12516,-0.06274,1152.483324371,-903.88766,-0.10377,-0.04429
17100,17261,c1cccc(c12)C=C3C(N2)=CNC=C3N,IRNZJMYEQPKIHS-UHFFFAOYSA-N,-3.095,227.75435,-15.41374,420.93269,5.2985,-968.69305,-0.14079,-0.0815,-968.71146,-0.14006,-0.08129,1293.512494685,-968.70984,-0.14225,-0.08074
17101,17262,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CNC=C3O,ITNZZNWUPUVJET-UHFFFAOYSA-N,-2.711,233.42871,-40.5572,430.89516,5.38026,-1023.01794,-0.12946,-0.06578,-1023.06341,-0.13407,-0.07163,1565.944827808,-1023.02713,-0.11384,-0.06368
17102,17263,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,ITUOLSKJSQDIBC-UHFFFAOYSA-N,-1.287,229.54391,-29.22848,424.9117,5.33115,-737.97709,-0.10813,-0.05361,-738.01093,-0.11742,-0.06409,1164.326805678,-968.71815,-0.14286,-0.07566
17103,17264,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,IVYIWHBHTIOBRQ-UHFFFAOYSA-N,-2.001,349.4532,-39.2947,622.82895,6.95542,-3065.76484,-0.20173,-0.13498,-3065.80861,-0.18721,-0.12083,4168.824959274,-738.00084,-0.10759,-0.04221
17104,17265,Nc1cccc(c12)C=C3C(N2)=CNC=C3N,IWAZFOXGTBWWOU-UHFFFAOYSA-N,-3.038,228.31182,-24.06556,421.53173,5.30341,-760.50291,-0.13221,-0.07504,-760.52876,-0.13816,-0.08715,1116.701375873,-947.87627,-0.12208,-0.05675
17105,17266,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC(N)=C3N,IWELCRHGQKMTKG-UHFFFAOYSA-N,-3.447,238.20564,-33.9413,436.23564,5.42409,-793.27897,-0.10674,-0.04385,-793.31897,-0.116,-0.05217,1279.140701399,-1702.45867,-0.1775,-0.13495
17106,17267,c1cc(N)cc(c12)C=C3C(N2)=CNC=C3N,IWMAXMLLARWKDF-UHFFFAOYSA-N,-2.876,218.96501,-35.63121,408.27966,5.19466,-797.5455,-0.11575,-0.05971,-797.5869,-0.12418,-0.06925,1153.969899192,-968.70971,-0.14111,-0.07821
17107,17268,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC=C3,IWVYVNOJLFVGPM-UHFFFAOYSA-N,-2.729,236.12826,-16.20033,435.68642,5.41958,-1067.84642,-0.14969,-0.08275,-1067.86606,-0.14449,-0.08002,1395.612147849,-1325.71777,-0.1717,-0.12939
17108,17269,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,IXHNGIIIMRQMOD-UHFFFAOYSA-N,-3.47,298.83442,-50.55951,526.23974,6.16273,-1325.70838,-0.16895,-0.11399,-1325.75881,-0.17074,-0.11888,2249.783205344,-968.70781,-0.14083,-0.07729
17109,17270,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3F,IXRVJTMWONLBDC-UHFFFAOYSA-N,-4.421,234.12807,-19.16687,430.79593,5.37944,-1067.84011,-0.14576,-0.07689,-1067.8639,-0.14127,-0.07531,1410.089852172,-1702.47537,-0.18794,-0.1277
17110,17271,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,IYAGKOKUGMVYQV-UHFFFAOYSA-N,-2.998,224.44967,-37.44574,416.11013,5.25892,-872.706,-0.11124,-0.04977,-872.74951,-0.1207,-0.05912,1281.143681808,-760.50306,-0.13321,-0.07838
17111,17272,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,IYSXQXPVRUJEDZ-UHFFFAOYSA-N,-4.287,270.69331,-43.89779,484.72539,5.82203,-1137.29459,-0.15864,-0.11403,-1137.34163,-0.16256,-0.11648,1862.889678993,-1514.11628,-0.17265,-0.12677
17112,17273,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC=C3,IZDBLQZBEBCESZ-UHFFFAOYSA-N,-3.198,213.9265,-28.9814,400.22044,5.12852,-722.39707,-0.11592,-0.0559,-722.43108,-0.12465,-0.06496,1038.688173599,-968.70781,-0.14417,-0.07297
17113,17274,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC(O)=C3O,IZUAWOUVWIZMJK-UHFFFAOYSA-N,-2.926,235.65475,-44.85764,435.22459,5.41579,-1023.01388,-0.12301,-0.05894,-1023.06446,-0.13072,-0.06756,1543.732353448,-1890.85564,-0.1914,-0.13868
17114,17275,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,JANYSBQNWMKYNQ-UHFFFAOYSA-N,-1.812,277.5685,-48.86253,499.54328,5.94364,-1137.28417,-0.15956,-0.12224,-1137.33738,-0.16035,-0.12063,1800.738812849,-1890.86046,-0.18745,-0.14308
17115,17276,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)NC=C3F,JAQVLWJDEBXNPT-UHFFFAOYSA-N,-4.527,240.3508,-14.65688,440.09009,5.45572,-1166.98653,-0.14783,-0.08595,-1167.00424,-0.14257,-0.08156,1560.837984302,-793.29907,-0.10719,-0.04615
17116,17277,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,JBCOSDPZAAFVJG-UHFFFAOYSA-N,-1.679,208.67876,-23.27949,392.20464,5.06273,-647.24324,-0.1188,-0.05653,-647.2708,-0.12547,-0.06442,919.459826849,-793.29892,-0.1127,-0.04942
17117,17278,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CNC=C3F,JBNSJRWNPXYFOT-UHFFFAOYSA-N,-4.271,245.62248,-15.75017,447.30814,5.51495,-1266.12865,-0.15231,-0.09284,-1266.1479,-0.14512,-0.08682,1708.66920322,-1702.49397,-0.19195,-0.13669
17118,17279,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,JBYUHEXNUDIUBW-UHFFFAOYSA-N,-1.793,254.88385,-41.52007,458.89818,5.61007,-903.86636,-0.10129,-0.04118,-903.91381,-0.11376,-0.05356,1563.495242991,-869.56138,-0.13841,-0.06952
17119,17280,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,JCGJUXLEOWMABJ-UHFFFAOYSA-N,-3.448,217.7226,-17.03805,407.85633,5.19118,-770.39003,-0.13494,-0.065,-770.41052,-0.13651,-0.0689,1021.670190422,-770.41211,-0.13392,-0.06388
17120,17281,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,JCPIXFDPGZMKIX-UHFFFAOYSA-N,-1.968,222.42054,-28.34154,414.204,5.24328,-682.68931,-0.11393,-0.04923,-682.7228,-0.12336,-0.059,1020.906116968,-1514.0809,-0.16191,-0.12327
17121,17282,c1c(F)ccc(c12)C=C3C(N2)=C(F)NC(F)=C3F,JDAANMFBDFQCMX-UHFFFAOYSA-N,-4.66,320.14433,-45.78819,575.59563,6.56778,-2442.35031,-0.18285,-0.12075,-2442.40568,-0.16721,-0.10989,3098.76763371,-869.56249,-0.13447,-0.06993
17122,17283,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,JDLCRXYQHOVQAJ-UHFFFAOYSA-N,-1.805,238.37165,-33.90334,434.54815,5.41024,-793.27375,-0.10648,-0.0513,-793.31233,-0.11754,-0.06279,1294.994875038,-1067.86334,-0.14908,-0.07801
17123,17284,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,JEHHFEMTQUCHQD-UHFFFAOYSA-N,-1.772,216.32338,-27.6241,407.67014,5.18965,-722.39805,-0.12282,-0.0603,-722.43012,-0.13143,-0.0684,1033.413893043,-947.86929,-0.11583,-0.06304
17124,17285,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,JEMCJHUIOORWKL-UHFFFAOYSA-N,-3.127,401.21735,-47.33556,744.7694,7.95616,-3689.16449,-0.20721,-0.14674,-3689.21733,-0.18774,-0.13099,5127.379764203,-4312.60341,-0.22855,-0.16638
17125,17286,c1cc(N)c(N)c(c12)C=C3C(N2)=CNC(N)=C3N,JEQLLSBJJJWIMF-UHFFFAOYSA-N,-3.128,238.74387,-46.02592,438.45179,5.44227,-1098.17023,-0.12638,-0.06491,-1098.22236,-0.1334,-0.07191,1712.954451309,-947.88081,-0.12898,-0.0632
17126,17287,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,JEVWMDVRXNXMFY-UHFFFAOYSA-N,-1.756,223.36154,-16.41923,415.86818,5.25693,-869.55115,-0.13587,-0.07497,-869.57087,-0.136,-0.07553,1145.277909974,-1818.94879,-0.163,-0.0976
17127,17288,c1cccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,JEXWXDLWQDFFGO-UHFFFAOYSA-N,-4.234,302.65178,-47.94984,533.94377,6.22595,-1325.70443,-0.16211,-0.11776,-1325.7514,-0.16322,-0.11869,2224.957435967,-3065.79792,-0.20394,-0.13966
17128,17289,c1cccc(c12)C(F)=C3C(N2)=CNC(F)=C3,JFNZZUMGBLXONU-UHFFFAOYSA-N,-4.008,248.36767,-38.27107,453.91898,5.56921,-848.58059,-0.10461,-0.0407,-848.62431,-0.1187,-0.05358,1407.647973688,-903.89649,-0.10354,-0.03499
17129,17290,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,JFRLEHPHYRDDLT-UHFFFAOYSA-N,-1.96,224.15102,-15.90224,418.65766,5.27983,-869.55684,-0.14087,-0.07019,-869.57556,-0.14001,-0.07203,1136.385598226,-2442.36812,-0.17963,-0.12186
17130,17291,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC=C3,JFTGZGSTZQUFPG-UHFFFAOYSA-N,-4.037,242.17871,-40.47395,443.06263,5.48011,-793.27973,-0.11194,-0.04946,-793.32678,-0.12391,-0.06136,1268.936800821,-1325.70136,-0.16649,-0.1183
17131,17292,c1c(F)cc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3F,JGTXGJOOQDIUMP-UHFFFAOYSA-N,-4.942,400.02664,-47.36702,660.63781,7.26571,-3689.1588,-0.22064,-0.15891,-3689.21231,-0.20277,-0.14281,5225.152188431,-1067.85597,-0.14797,-0.07903
17132,17293,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3O,JHCYOJBGIGWRJR-UHFFFAOYSA-N,-2.713,327.39267,-39.0992,570.29178,6.52425,-2442.34045,-0.17963,-0.12949,-2442.38571,-0.16376,-0.11506,2966.214584208,-3065.80084,-0.20273,-0.13711
17133,17294,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,JHZGTLVASZDFMH-UHFFFAOYSA-N,-0.816,231.42402,-43.94317,429.09113,5.36545,-947.85619,-0.12215,-0.05351,-947.90841,-0.13183,-0.06402,1392.925329664,-793.29544,-0.10392,-0.04642
17134,17295,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,JIPPTCMBTDIJSM-UHFFFAOYSA-N,-2.964,221.78142,-35.83808,415.17263,5.25123,-797.54606,-0.1231,-0.05843,-797.58801,-0.13183,-0.0671,1139.51906245,-1818.94594,-0.16115,-0.11179
17135,17296,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,JIUTVCLHTBJTKD-UHFFFAOYSA-N,-1.366,233.06597,-31.62501,429.48126,5.36865,-737.98605,-0.11657,-0.04735,-738.02226,-0.12602,-0.05748,1147.770540883,-760.50686,-0.1379,-0.07492
17136,17297,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,JJFAZNGXBXYXHH-UHFFFAOYSA-N,-1.059,226.20115,-40.48198,420.64696,5.29615,-872.70072,-0.1247,-0.0592,-872.74847,-0.13582,-0.07012,1274.947020063,-1325.69163,-0.17876,-0.12629
17137,17298,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,JJZBCVCWJNDUOD-UHFFFAOYSA-N,-3.449,227.13363,-18.79332,419.10593,5.28351,-968.68625,-0.14156,-0.07533,-968.70964,-0.13966,-0.07609,1291.437360145,-3689.1835,-0.19746,-0.15084
17138,17299,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,JKDTYBKLSBMFBP-UHFFFAOYSA-N,-1.431,363.32408,-46.87605,633.37818,7.04199,-3065.74776,-0.19909,-0.1363,-3065.80101,-0.1859,-0.12266,4116.445718682,-1167.00305,-0.15243,-0.08326
17139,17300,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,JKYNRNQMHHPTBG-UHFFFAOYSA-N,-1.881,277.65032,-42.77619,499.88016,5.9464,-1137.30774,-0.16166,-0.1122,-1137.35078,-0.16247,-0.11588,1820.341270228,-1166.99781,-0.15068,-0.08682
17140,17301,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CNC(F)=C3F,JLECSGLTVHZPER-UHFFFAOYSA-N,-4.709,317.6834,-56.14701,562.51853,6.46046,-1514.07415,-0.18115,-0.13678,-1514.13071,-0.17728,-0.13204,2737.713294445,-797.56205,-0.11577,-0.05241
17141,17302,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,JLOBACZAPCAVIB-UHFFFAOYSA-N,-0.93,334.07398,-66.10181,596.05134,6.73566,-1702.44856,-0.19508,-0.14079,-1702.51596,-0.18643,-0.13504,3269.286796864,-968.70775,-0.14046,-0.08132
17142,17303,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3,JLPKPRNWODWRHT-UHFFFAOYSA-N,-3.127,237.48997,-50.28921,439.21295,5.44852,-1023.00636,-0.12381,-0.06131,-1023.06532,-0.13529,-0.07247,1543.60072283,-1023.03547,-0.12905,-0.06551
17143,17304,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,JLQOVLYZWAPIMC-UHFFFAOYSA-N,-1.965,249.96225,-44.19534,456.82813,5.59308,-848.57668,-0.11119,-0.04327,-848.62653,-0.12333,-0.05466,1387.64435945,-737.99016,-0.10822,-0.05379
17144,17305,c1cccc(c12)C=C3C(N2)=CNC=C3C(=O)O,JLSJJKHXXIQLTN-UHFFFAOYSA-N,-3.314,220.4919,-32.38552,412.1142,5.22613,-797.54868,-0.12576,-0.05843,-797.58695,-0.13231,-0.0661,1154.540392206,-3065.79859,-0.20063,-0.13403
17145,17306,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,JLSONFLFNHADFQ-UHFFFAOYSA-N,-1.8,242.61777,-13.81087,445.19064,5.49758,-1166.99309,-0.15462,-0.08439,-1167.00932,-0.14862,-0.08064,1537.361793267,-760.51524,-0.13223,-0.0757
17146,17307,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,JLVJHBYQECFQMK-UHFFFAOYSA-N,-0.847,234.50003,-42.19872,431.90495,5.38854,-1023.01509,-0.12002,-0.05479,-1023.06367,-0.12957,-0.06471,1548.915708727,-793.29538,-0.10678,-0.04403
17147,17308,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3F,JMEKVIIFZYLQRG-UHFFFAOYSA-N,-4.908,221.90417,-17.59911,412.04793,5.22558,-869.53746,-0.13765,-0.0704,-869.55899,-0.13755,-0.07303,1158.843816947,-797.55951,-0.11572,-0.05985
17148,17309,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,JMIZEVBSBCKVJN-UHFFFAOYSA-N,-4.958,228.35169,-39.06603,422.50665,5.31141,-947.86147,-0.12295,-0.05952,-947.90832,-0.12956,-0.06659,1424.522767357,-1067.86191,-0.14941,-0.08257
17149,17310,c1c(O)ccc(c12)C(O)=C3C(N2)=CNC=C3O,JMJSGLZHVDZXJZ-UHFFFAOYSA-N,-3.256,258.15215,-46.0025,468.5899,5.68961,-903.87025,-0.09977,-0.04137,-903.92286,-0.11252,-0.05327,1535.891565672,-1325.73064,-0.16857,-0.11389
17150,17311,Fc1cccc(c12)C(F)=C3C(N2)=C(F)NC=C3F,JMXOESMTKVLCBV-UHFFFAOYSA-N,-4.548,386.69118,-54.67256,635.66119,7.06073,-3689.15252,-0.21802,-0.15795,-3689.2177,-0.19707,-0.13554,5329.986748289,-1067.85642,-0.14531,-0.07664
17151,17312,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,JOPFZMRWRDAXNA-UHFFFAOYSA-N,-3.065,229.95504,-16.75637,425.96819,5.33982,-968.69975,-0.13948,-0.0765,-968.71978,-0.1371,-0.07458,1265.757519428,-872.72048,-0.11123,-0.05007
17152,17313,c1cccc(c12)C(N)=C3C(N2)=C(N)NC=C3N,JPJIAEFCCVLHON-UHFFFAOYSA-N,-2.897,233.65939,-19.24606,429.44052,5.36832,-1067.83434,-0.14594,-0.08144,-1067.8584,-0.14104,-0.07942,1416.413990645,-1137.31303,-0.15838,-0.11401
17153,17314,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,JPSZSYARVUBHNV-UHFFFAOYSA-N,-1.009,362.37435,-49.41245,608.75204,6.83989,-3065.75664,-0.20989,-0.14548,-3065.81339,-0.19204,-0.12795,4093.217882012,-722.40885,-0.11596,-0.05598
17154,17315,O=C(O)c1cccc(c12)C=C3C(N2)=CNC=C3,JPZCHUKPMHPAAT-UHFFFAOYSA-N,-3.569,223.20415,-16.56496,415.67469,5.25535,-869.54705,-0.13821,-0.07544,-869.56707,-0.13922,-0.07679,1149.661217219,-1023.03135,-0.12267,-0.05883
17155,17316,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3,JQCUVCBNPOQOIO-UHFFFAOYSA-N,-3.37,237.41455,-34.95982,435.17668,5.41539,-793.27528,-0.10008,-0.03778,-793.31548,-0.11249,-0.0503,1282.884904318,-1137.30364,-0.15919,-0.12191
17156,17317,c1cc(O)cc(c12)C(O)=C3C(N2)=CNC=C3O,JQEFVBDXGCXFSJ-UHFFFAOYSA-N,-3.28,223.73006,-37.97142,414.64475,5.24689,-872.70357,-0.11288,-0.05097,-872.74709,-0.12433,-0.06249,1288.126291573,-1167.00235,-0.1475,-0.12036
17157,17318,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3F,JQYQDLUTTWZNGC-UHFFFAOYSA-N,-4.704,225.76957,-15.79356,422.03474,5.30754,-869.55041,-0.1399,-0.07072,-869.56871,-0.13876,-0.0714,1125.010617714,-647.2528,-0.11879,-0.05673
17158,17319,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,JRFLBEVUQBSEMM-UHFFFAOYSA-N,-1.641,232.37058,-16.23288,432.07833,5.38997,-968.69912,-0.14348,-0.07203,-968.71788,-0.13975,-0.0702,1243.565617633,-1266.1456,-0.15185,-0.09296
17159,17320,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,JRIIEIQFOOBWNT-UHFFFAOYSA-N,-4.76,227.49222,-44.3201,425.30614,5.33439,-872.70833,-0.12267,-0.04838,-872.75941,-0.13237,-0.059,1257.854722906,-903.88499,-0.10129,-0.04142
17160,17321,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC=C3,JRNWVDJBKOBORP-UHFFFAOYSA-N,-2.667,236.16023,-15.93432,435.75614,5.42015,-1067.84513,-0.14921,-0.07843,-1067.8645,-0.14435,-0.07625,1395.260190356,-770.40194,-0.13487,-0.06521
17161,17322,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,JSCCOAIHUCOEFV-UHFFFAOYSA-N,-2.447,255.74775,-44.32399,460.22144,5.62093,-903.86808,-0.10987,-0.04489,-903.9175,-0.1188,-0.05328,1559.283948286,-682.70189,-0.11401,-0.04953
17162,17323,Oc1cccc(c12)C(O)=C3C(N2)=CNC=C3,JSDIYAAOYCPWLN-UHFFFAOYSA-N,-3.203,230.02712,-14.8665,426.61912,5.34516,-968.69976,-0.142,-0.07599,-968.71721,-0.14043,-0.07483,1273.866894348,-2442.37648,-0.18223,-0.12036
17163,17324,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,JSDNWMVFYPSCFE-UHFFFAOYSA-N,-3.04,247.97234,-38.76223,452.17463,5.55489,-848.57586,-0.11522,-0.04463,-848.61932,-0.12525,-0.0542,1408.214326787,-793.29012,-0.10654,-0.05147
17164,17325,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,JSZGJMOESNYXQC-UHFFFAOYSA-N,-1.819,339.91309,-72.20631,621.27404,6.94266,-1702.45306,-0.1849,-0.14066,-1702.52589,-0.18123,-0.13646,3248.786003169,-722.41118,-0.12282,-0.06059
17165,17326,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,JTRJWNCRHDJKMC-UHFFFAOYSA-N,-4.966,249.62872,-44.31835,454.68242,5.57547,-848.5817,-0.10751,-0.04085,-848.63163,-0.12029,-0.05269,1405.4212252,-3689.20416,-0.20595,-0.14565
17166,17327,c1cccc(c12)C(O)=C3C(N2)=CNC=C3,JTTJKIFXABFLOZ-UHFFFAOYSA-N,-3.572,361.1438,-53.40179,630.72982,7.02026,-3065.76053,-0.20195,-0.1344,-3065.82173,-0.18581,-0.11594,4118.433108264,-1098.1889,-0.12591,-0.06447
17167,17328,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,JTTPVIQSXODVCG-UHFFFAOYSA-N,-4.905,235.07078,-48.77783,433.91809,5.40507,-1023.01511,-0.12442,-0.05372,-1023.07155,-0.13183,-0.06044,1554.909270504,-869.56374,-0.13559,-0.07496
17168,17329,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,JTVJCPPFHQTOOU-UHFFFAOYSA-N,-3.66,251.40002,-40.87457,458.81543,5.60939,-948.8863,-0.15132,-0.10421,-948.93104,-0.14667,-0.11316,1434.371181472,-1325.72721,-0.16165,-0.11727
17169,17330,c1cccc(c12)C=C3C(N2)=CNC(F)=C3F,JURDKMJBVHOJOQ-UHFFFAOYSA-N,-4.302,223.38057,-18.96301,416.12943,5.25908,-869.54671,-0.13721,-0.07457,-869.57037,-0.13659,-0.07504,1141.088956511,-848.59737,-0.10488,-0.04102
17170,17331,c1cc(N)c(N)c(c12)C=C3C(N2)=CNC=C3,JUVBCILMUGUHJC-UHFFFAOYSA-N,-3.198,224.53903,-37.64056,418.06836,5.27499,-872.70703,-0.12961,-0.06035,-872.75139,-0.13395,-0.06593,1286.795059902,-869.57033,-0.14069,-0.07033
17171,17332,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,JVCSOMHVZFWFQY-UHFFFAOYSA-N,-1.355,274.56546,-41.86938,491.28827,5.87589,-1137.29262,-0.1554,-0.11834,-1137.33627,-0.16004,-0.11973,1841.301573815,-793.29654,-0.11198,-0.04968
17172,17333,Nc1cccc(c12)C(N)=C3C(N2)=C(N)NC=C3N,JVLSMLNCRMYNHV-UHFFFAOYSA-N,-3.208,314.97626,-34.75151,555.35266,6.40165,-2442.3389,-0.18113,-0.13133,-2442.38085,-0.16641,-0.11687,3128.417301734,-3689.19752,-0.21933,-0.15779
17173,17334,Oc1cccc(c12)C=C3C(N2)=C(O)NC=C3,JVOKUJAVHKLHIA-UHFFFAOYSA-N,-3.157,350.34724,-41.02164,637.68032,7.0773,-3065.74793,-0.19193,-0.13849,-3065.79719,-0.17309,-0.12077,4064.051299906,-2442.36721,-0.17891,-0.12878
17174,17335,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,JVVQRMAIXYGVMZ-UHFFFAOYSA-N,-0.708,273.27615,-45.16339,483.88643,5.81514,-1137.29408,-0.15399,-0.10603,-1137.3428,-0.15939,-0.11526,1850.560098338,-947.87284,-0.12198,-0.05351
17175,17336,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,JWAHUUYYJLHHRR-UHFFFAOYSA-N,-2.829,408.08575,-51.30193,668.76419,7.3324,-4312.54461,-0.22397,-0.16105,-4312.60803,-0.20273,-0.13898,6666.60584669,-797.56086,-0.1229,-0.0585
17176,17337,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3,JWGDAMQIYBJQBK-UHFFFAOYSA-N,-4.164,233.07654,-18.43729,428.82434,5.36326,-1067.84039,-0.14361,-0.08594,-1067.86333,-0.13966,-0.08341,1424.956097609,-738.0001,-0.11664,-0.04782
17177,17338,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,JXJBEIRYGKSUCS-UHFFFAOYSA-N,-1.681,375.73949,-43.5906,648.5344,7.16638,-3065.76413,-0.1965,-0.14074,-3065.81275,-0.17686,-0.12462,3886.529712628,-872.71709,-0.12458,-0.05915
17178,17339,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,JYHBLQGNCBLHAT-UHFFFAOYSA-N,-3.56,232.30399,-33.11042,427.91641,5.35581,-737.98367,-0.1169,-0.05325,-738.02172,-0.12704,-0.06383,1154.465513173,-968.70093,-0.14124,-0.07531
17179,17340,Fc1ccc(F)c(c12)C=C3C(N2)=CNC(F)=C3,JYODVRZRVDFHPE-UHFFFAOYSA-N,-3.794,227.191,-42.09395,424.46317,5.32747,-872.70578,-0.12266,-0.05385,-872.75431,-0.13378,-0.06501,1272.848636838,-3065.78183,-0.19796,-0.13518
17180,17341,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)NC=C3N,JYPHYXMNIBPWNU-UHFFFAOYSA-N,-3.095,269.13539,-40.59067,479.86734,5.78216,-1137.27881,-0.17358,-0.12244,-1137.32269,-0.16517,-0.12225,1858.515746167,-1137.3265,-0.16116,-0.11214
17181,17342,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,JYRNSERNPNLLSK-UHFFFAOYSA-N,-0.758,229.62356,-30.93458,424.16502,5.32502,-737.97889,-0.10302,-0.04331,-738.01659,-0.11508,-0.05542,1148.74518262,-1514.10014,-0.1804,-0.13605
17182,17343,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,JZADPBCNIXVSDD-UHFFFAOYSA-N,-1.432,228.38483,-35.91224,422.7719,5.31359,-947.86362,-0.13178,-0.06464,-947.90433,-0.13614,-0.07132,1434.995424063,-1702.47797,-0.19424,-0.13972
17183,17344,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC(O)=C3O,KAIFDSUXUWZNKN-UHFFFAOYSA-N,-2.558,359.76016,-42.68155,622.08558,6.94932,-3065.74912,-0.19414,-0.13667,-3065.79732,-0.17691,-0.12612,4087.846422635,-1023.02418,-0.1235,-0.06116
17184,17345,c1c(O)ccc(c12)C=C3C(N2)=C(O)NC=C3O,KBOHCXOGUDUCNZ-UHFFFAOYSA-N,-3.095,314.25091,-56.21936,548.50741,6.34548,-1514.05844,-0.19041,-0.14039,-1514.11571,-0.17633,-0.13252,2704.221402942,-848.59546,-0.11122,-0.04367
17185,17346,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)NC=C3,KBPGUDKOYCLPCH-UHFFFAOYSA-N,-3.013,229.50583,-30.93822,424.03941,5.32399,-737.98636,-0.10996,-0.0446,-738.02208,-0.12069,-0.05594,1152.552906651,-797.56438,-0.12532,-0.05836
17186,17347,Oc1ccc(O)c(c12)C=C3C(N2)=CNC(O)=C3O,KBZIWMMSGFSQAM-UHFFFAOYSA-N,-2.74,445.87687,-50.40071,712.31751,7.68983,-4935.95275,-0.24013,-0.17478,-4936.00964,-0.22127,-0.15491,8069.842376679,-1167.01076,-0.15396,-0.08394
17187,17348,c1ccc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,KCPDNSYXRSNZDM-UHFFFAOYSA-N,-4.501,278.08098,-48.76343,501.1822,5.95709,-1137.28153,-0.15906,-0.12394,-1137.33244,-0.15219,-0.12365,1767.596314965,-1023.03279,-0.11969,-0.0547
17188,17349,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,KCYZMHSQZPOKPJ-UHFFFAOYSA-N,-0.919,241.15538,-16.48323,441.99215,5.47133,-1166.98677,-0.15066,-0.0846,-1167.00685,-0.14354,-0.08024,1540.469489451,-869.55047,-0.13748,-0.07057
17189,17350,O=C(O)c(c1)cc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3,KDQKNJYRDUVQBX-UHFFFAOYSA-N,-2.386,254.77201,-43.53924,461.28909,5.62969,-903.86923,-0.10199,-0.03899,-903.91827,-0.11391,-0.04967,1546.865137763,-947.87786,-0.12264,-0.05938
17190,17351,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,KDRBALQQSRZSID-UHFFFAOYSA-N,-1.951,316.87366,-38.67962,603.26809,6.79488,-2442.35261,-0.1829,-0.11876,-2442.39744,-0.17186,-0.10839,3122.199857682,-903.8905,-0.09966,-0.04175
17191,17352,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,KEOMZJIBHDBDDL-UHFFFAOYSA-N,-1.771,227.66149,-38.02851,420.55713,5.29541,-947.86232,-0.12819,-0.06209,-947.90556,-0.13438,-0.06998,1431.645953069,-3689.18953,-0.21687,-0.1564
17192,17353,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,KEORFPGWMQGLTC-UHFFFAOYSA-N,-2.971,234.03315,-43.36777,432.29018,5.39171,-1023.01991,-0.12941,-0.05873,-1023.06917,-0.13472,-0.06534,1559.566506456,-968.71291,-0.13916,-0.07646
17193,17354,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CNC(N)=C3N,KEPWGYLQSOQMSW-UHFFFAOYSA-N,-3.526,253.89294,-40.95177,465.10684,5.66102,-948.89438,-0.15024,-0.09059,-948.93896,-0.15111,-0.09914,1420.188845451,-1067.84946,-0.14571,-0.08136
17194,17355,c1cccc(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,KFOSCXHAQFZBAB-UHFFFAOYSA-N,-3.176,248.77539,-37.01453,450.77454,5.5434,-848.57694,-0.11807,-0.05015,-848.61837,-0.12695,-0.05957,1423.745057121,-3065.79024,-0.2087,-0.14453
17195,17356,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3F,KFUQFJARHJAVGG-UHFFFAOYSA-N,-4.82,293.2299,-60.96321,534.88977,6.23372,-1325.65362,-0.16805,-0.12371,-1325.72097,-0.1669,-0.12071,2300.128341524,-869.56101,-0.13789,-0.07529
17196,17357,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=CNC(O)=C3O,KGHPVCRFYRJCPZ-UHFFFAOYSA-N,-2.956,278.21721,-38.49268,500.82072,5.95412,-1137.30644,-0.15744,-0.11589,-1137.34335,-0.16001,-0.11943,1822.868394789,-793.29134,-0.10027,-0.03809
17197,17358,c1cccc(c12)C(F)=C3C(N2)=CNC(F)=C3F,KGHXBDWMQCNHEK-UHFFFAOYSA-N,-4.311,233.57306,-16.54439,429.13617,5.36582,-1067.83234,-0.14703,-0.08121,-1067.85234,-0.14387,-0.08036,1427.682730844,-872.71851,-0.11294,-0.05104
17198,17359,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,KGNSTUJDRSZAOU-UHFFFAOYSA-N,-2.832,374.12944,-49.32482,656.48765,7.23165,-3065.75249,-0.19543,-0.13243,-3065.80815,-0.1775,-0.11604,3966.091163208,-869.56383,-0.1396,-0.07072
17199,17360,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,KGTRKNHJXMYORN-UHFFFAOYSA-N,-3.372,220.59759,-39.74865,411.39197,5.2202,-797.54484,-0.11481,-0.05543,-797.59161,-0.12784,-0.06772,1153.051096902,-968.71323,-0.14325,-0.07211
17200,17361,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,KGZOFMGNKQVISM-UHFFFAOYSA-N,-0.744,315.26717,-56.24025,563.51148,6.46861,-1514.06615,-0.17649,-0.13743,-1514.12296,-0.17367,-0.13214,2719.177479334,-872.72459,-0.12239,-0.04843
17201,17362,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3,KIEGLZSCWVEADV-UHFFFAOYSA-N,-4.434,222.23095,-19.06208,413.27834,5.23568,-869.54493,-0.13637,-0.07681,-869.56862,-0.13569,-0.07763,1149.365582716,-1067.86221,-0.14874,-0.07813
17202,17363,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,KKUPCOLJENQGAQ-UHFFFAOYSA-N,-4.755,233.23183,-42.08889,429.81746,5.37141,-1023.01364,-0.12018,-0.05852,-1023.06393,-0.12899,-0.06681,1572.72477423,-903.88657,-0.10963,-0.04484
17203,17364,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,KMUFMVWSGAZICS-UHFFFAOYSA-N,-0.893,213.24531,-27.06821,398.71763,5.11618,-722.39333,-0.11793,-0.0585,-722.425,-0.12645,-0.06839,1043.013046941,-968.71471,-0.14164,-0.07589
17204,17365,c1ccc(F)c(c12)C=C3C(N2)=C(F)NC=C3F,KNARUZPKJOOPBG-UHFFFAOYSA-N,-4.183,293.11688,-43.79192,525.95738,6.16041,-1325.69265,-0.18603,-0.13109,-1325.73586,-0.17934,-0.12691,2293.696316281,-848.59441,-0.11522,-0.04503
17205,17366,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC=C3N,KNEDPAPJKBXUKP-UHFFFAOYSA-N,-3.115,332.0356,-47.53853,572.40856,6.54163,-2442.34299,-0.18807,-0.12294,-2442.39764,-0.17508,-0.10917,3022.060880682,-1702.48214,-0.18405,-0.14002
17206,17367,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CNC=C3O,KNSBRPJYMUYMMP-UHFFFAOYSA-N,-2.722,231.99868,-34.23797,430.11842,5.37388,-737.98809,-0.10785,-0.03976,-738.02973,-0.12044,-0.05161,1134.932849381,-848.60002,-0.10753,-0.04114
17207,17368,c1cc(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3,KOKMYRSRXITTFY-UHFFFAOYSA-N,-4.116,300.75261,-60.14085,534.83037,6.23323,-1325.66198,-0.15673,-0.12194,-1325.72669,-0.15538,-0.12114,2225.291592072,-3065.79387,-0.20097,-0.13338
17208,17369,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3,KOWZIOMJRMRKKY-UHFFFAOYSA-N,-4.505,297.89215,-53.96385,526.9478,6.16854,-1325.6831,-0.16465,-0.11337,-1325.73843,-0.16425,-0.11611,2273.288230102,-1023.03412,-0.12404,-0.05337
17209,17370,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,KPOCRKMJVUUSQQ-UHFFFAOYSA-N,-2.673,230.51,-17.81538,428.08296,5.35718,-968.69971,-0.14419,-0.07225,-968.72149,-0.14102,-0.0718,1256.485885243,-948.9029,-0.15106,-0.10451
17210,17371,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CNC(F)=C3F,KPYBWENANQCODK-UHFFFAOYSA-N,-4.604,429.38463,-52.66273,739.07521,7.90942,-4312.56325,-0.22275,-0.16311,-4312.62281,-0.20337,-0.14518,6453.976159311,-869.55955,-0.137,-0.07446
17211,17372,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3,KQJYPIIWZPORDT-UHFFFAOYSA-N,-3.767,348.62149,-41.7989,578.15568,6.58879,-3065.75924,-0.20459,-0.14081,-3065.80857,-0.19017,-0.12455,4232.018836291,-872.72363,-0.12905,-0.06005
17212,17373,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)NC=C3,KRAOWBPQPXHEHB-UHFFFAOYSA-N,-4.068,241.05431,-40.22487,444.04004,5.48813,-793.2847,-0.10392,-0.0388,-793.33161,-0.11709,-0.05117,1255.636092737,-1137.31153,-0.15523,-0.11812
17213,17374,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CNC(N)=C3N,KSSVMPHJIVEEDU-UHFFFAOYSA-N,-3.516,342.49704,-42.58372,564.14629,6.47382,-3065.74137,-0.20461,-0.1448,-3065.79338,-0.18874,-0.1284,4339.39389146,-2442.36537,-0.18054,-0.13034
17214,17375,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,KSUCBFATNVUDOM-UHFFFAOYSA-N,-1.77,254.87502,-33.2035,465.26743,5.66234,-948.9131,-0.15448,-0.10059,-948.94674,-0.15557,-0.10603,1437.446336598,-3065.78325,-0.19083,-0.13736
17215,17376,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,KSUIDOWSCJKFLM-UHFFFAOYSA-N,-3.389,262.18799,-50.421,471.74212,5.71548,-959.16118,-0.10362,-0.03959,-959.21667,-0.11543,-0.05019,1697.077886562,-1137.31346,-0.1536,-0.10626
17216,17377,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,KTHDRAULXHNUTF-UHFFFAOYSA-N,-1.026,214.62929,-25.27327,402.55006,5.14763,-722.39541,-0.12276,-0.0633,-722.42523,-0.12941,-0.07047,1038.815164581,-4312.58819,-0.22257,-0.15968
17217,17378,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,KTRIXAKRBMPPHJ-UHFFFAOYSA-N,-2.974,251.52813,-44.04037,458.52451,5.607,-848.58272,-0.11338,-0.04219,-848.63378,-0.12616,-0.05452,1395.310686511,-1067.85507,-0.1433,-0.08563
17218,17379,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CNC=C3,KTRRRCBQMHWYDJ-UHFFFAOYSA-N,-3.088,221.52148,-34.9511,414.56187,5.24621,-797.54867,-0.1272,-0.0566,-797.58952,-0.13481,-0.06459,1131.903129004,-3065.79837,-0.1954,-0.13994
17219,17380,c1cc(F)c(F)c(c12)C=C3C(N2)=CNC=C3F,KVBVITJCZPRGBM-UHFFFAOYSA-N,-3.854,271.16145,-40.23972,479.92181,5.78261,-1137.29195,-0.16472,-0.11634,-1137.33377,-0.16086,-0.11806,1873.321730136,-737.99767,-0.11696,-0.0534
17220,17381,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,KVBYTIIZOQONOE-UHFFFAOYSA-N,-3.08,421.96783,-55.08709,679.30116,7.41887,-4312.54708,-0.22013,-0.16893,-4312.61084,-0.20477,-0.15169,6605.362108005,-872.72299,-0.1225,-0.05394
17221,17382,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,KVJLVRODCVJUIJ-UHFFFAOYSA-N,-2.032,239.45073,-16.47637,438.17697,5.44002,-1166.9887,-0.14887,-0.09194,-1167.00872,-0.14375,-0.08766,1565.31073445,-1137.29939,-0.17275,-0.12178
17222,17383,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,KWGXTDNQKCWVPP-UHFFFAOYSA-N,-1.292,402.48357,-48.41187,686.08381,7.47453,-3689.16891,-0.20678,-0.15293,-3689.22222,-0.1888,-0.1361,5139.497670175,-737.99292,-0.1033,-0.04346
17223,17384,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,KWOFASINDDHSHP-UHFFFAOYSA-N,-1.02,231.12082,-30.12543,429.69547,5.37041,-760.49406,-0.13538,-0.07364,-760.52831,-0.13731,-0.08553,1082.503244524,-947.87984,-0.13139,-0.06453
17224,17385,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,KXAVKDLDAVSEME-UHFFFAOYSA-N,-2.323,235.29508,-43.76674,433.74711,5.40366,-1023.01179,-0.12438,-0.0586,-1023.06263,-0.13228,-0.06547,1539.383736065,-3065.78216,-0.1932,-0.13603
17225,17386,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,KXFHHIZGEVYUFZ-UHFFFAOYSA-N,-0.788,236.68165,-17.69222,436.92843,5.42977,-1067.84055,-0.14791,-0.07767,-1067.86243,-0.14216,-0.07462,1386.552980149,-1514.08626,-0.18935,-0.13955
17226,17387,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3F,KXQZTIUHYXVSBK-UHFFFAOYSA-N,-4.513,228.35813,-15.34107,421.84083,5.30595,-968.68356,-0.14287,-0.0763,-968.70181,-0.14159,-0.07726,1290.419925728,-738.00061,-0.11012,-0.04493
17227,17388,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,KXTUCXVFNMZENQ-UHFFFAOYSA-N,-1.229,220.28083,-34.93855,411.42602,5.22048,-797.54822,-0.12086,-0.05756,-797.58847,-0.12806,-0.06464,1148.93854315,-4936.00445,-0.23839,-0.17298
17228,17389,Nc1cccc(c12)C=C3C(N2)=C(N)NC=C3N,KYNFJNYAAOUDSJ-UHFFFAOYSA-N,-2.994,297.67786,-58.28355,527.41197,6.17235,-1325.67795,-0.1737,-0.13413,-1325.73955,-0.16864,-0.12891,2222.049793463,-1137.30199,-0.15867,-0.12387
17229,17390,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,KYZDWNIKPQZYMP-UHFFFAOYSA-N,-2.685,331.02056,-63.70801,594.3738,6.72189,-1702.45162,-0.20236,-0.14766,-1702.51622,-0.19114,-0.13862,3339.418079669,-1167.00323,-0.15043,-0.08454
17230,17391,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,LABJQVOXAUTTIP-UHFFFAOYSA-N,-2.068,244.24104,-40.48496,448.84645,5.52758,-793.28594,-0.11375,-0.04573,-793.33236,-0.12619,-0.05799,1257.968751956,-903.88907,-0.10217,-0.03967
17231,17392,c1c(N)ccc(c12)C(N)=C3C(N2)=CNC=C3N,LABSTUBQYZQHGJ-UHFFFAOYSA-N,-3.057,242.60305,-14.12156,445.22146,5.49783,-1166.9931,-0.15486,-0.08852,-1167.00974,-0.14871,-0.08434,1537.034952677,-2442.37942,-0.18211,-0.11822
17232,17393,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,LANYEMPEKIPSFE-UHFFFAOYSA-N,-2.855,223.49716,-15.16486,415.97835,5.25784,-869.55219,-0.13808,-0.07443,-869.56997,-0.13911,-0.07559,1151.260950557,-947.87864,-0.12795,-0.06188
17233,17394,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,LAOXSOPJRSJUFN-UHFFFAOYSA-N,-1.097,294.51417,-58.37938,524.35839,6.14729,-1325.66088,-0.15516,-0.10595,-1325.72396,-0.15875,-0.11163,2334.598755003,-1023.03743,-0.12898,-0.05856
17234,17395,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,LBMCMOYHDMCBQG-UHFFFAOYSA-N,-1.892,355.53368,-33.27353,614.98855,6.89107,-3065.76272,-0.19187,-0.14101,-3065.79994,-0.17444,-0.12286,4003.589768399,-948.91092,-0.14987,-0.09055
17235,17396,c1ccc(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,LBRQIPCSJJBJCO-UHFFFAOYSA-N,-2.996,237.51708,-31.40874,436.3712,5.4252,-793.27236,-0.10474,-0.04725,-793.30816,-0.11416,-0.05839,1296.171704554,-848.59491,-0.11795,-0.05041
17236,17397,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,LCABWEYAYSTMBT-UHFFFAOYSA-N,-0.76,224.83273,-37.39288,418.38469,5.27759,-872.69945,-0.11941,-0.06493,-872.74341,-0.12764,-0.0734,1283.53043723,-1325.67621,-0.16758,-0.12329
17237,17398,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=CNC(=C3)C(=O)O,LCJBWBDJGIBIKL-UHFFFAOYSA-N,-2.324,321.80813,-59.17609,563.88817,6.4717,-1514.08636,-0.184,-0.13902,-1514.1447,-0.17944,-0.13448,2684.852819425,-1137.32544,-0.15699,-0.11562
17238,17399,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3F,LDMFVZYNSNUJPU-UHFFFAOYSA-N,-4.792,290.43114,-62.18531,511.31786,6.04027,-1325.6599,-0.18554,-0.12549,-1325.72858,-0.17451,-0.12181,2290.521000402,-1067.84952,-0.14637,-0.08089
17239,17400,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,LFHZAMFOUNSKTB-UHFFFAOYSA-N,-3.501,279.17852,-32.67703,493.56459,5.89457,-1818.9331,-0.16219,-0.09826,-1818.97292,-0.15277,-0.09196,2222.936472496,-3065.78642,-0.19447,-0.13181
17240,17401,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,LGDNQIOEFWZQIT-UHFFFAOYSA-N,-1.292,229.56001,-32.51773,423.9303,5.3231,-737.98337,-0.10539,-0.03948,-738.02105,-0.11649,-0.05096,1151.553212853,-797.55953,-0.11495,-0.05553
17241,17402,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,LGDTZWHTDTXSDF-UHFFFAOYSA-N,-2.95,239.55777,-38.40727,440.08885,5.45571,-793.28483,-0.10383,-0.03338,-793.32907,-0.11728,-0.046,1267.314813349,-1514.09278,-0.17588,-0.1367
17242,17403,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,LHBIEAKREKNVBA-UHFFFAOYSA-N,-3.011,241.7084,-36.89402,442.0268,5.47161,-793.28067,-0.11456,-0.0453,-793.32264,-0.12456,-0.05569,1269.228242854,-869.55809,-0.13624,-0.07681
17243,17404,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CNC=C3C(=O)O,LIJCNLUVJXMDQL-UHFFFAOYSA-N,-2.658,318.75836,-54.30783,566.98524,6.49712,-1514.08922,-0.19144,-0.1375,-1514.14331,-0.18278,-0.13378,2709.637125096,-1023.03107,-0.11997,-0.05829
17244,17405,Nc1cccc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,LIVHBBYRTFLFCA-UHFFFAOYSA-N,-3.5,316.09031,-58.07947,566.61669,6.49409,-1514.07822,-0.18099,-0.1327,-1514.13537,-0.17645,-0.13071,2757.641272015,-722.40538,-0.11801,-0.05878
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17246,17407,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,LLFMNIJWRNCBJI-UHFFFAOYSA-N,-2.074,218.72732,-14.94598,410.25928,5.2109,-770.39505,-0.13516,-0.06369,-770.4122,-0.13729,-0.06759,1019.076511443,-2442.3689,-0.18736,-0.12248
17247,17408,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,LLIRCGWOAHPNJG-UHFFFAOYSA-N,-4.763,275.17272,-48.28897,495.90884,5.91381,-1137.27313,-0.15376,-0.11453,-1137.32555,-0.15215,-0.11465,1803.267208325,-738.00315,-0.10812,-0.04021
17248,17409,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,LLNVJSAAZBCVKP-UHFFFAOYSA-N,-1.155,234.8878,-43.76966,432.80803,5.39596,-1023.00987,-0.11386,-0.05698,-1023.06135,-0.12513,-0.06722,1558.575184497,-1325.68369,-0.15641,-0.12177
17249,17410,Oc1ccc(O)c(c12)C=C3C(N2)=CNC=C3O,LMCNDUYDNLPLPB-UHFFFAOYSA-N,-3.138,231.40988,-45.60823,429.58639,5.36952,-947.85901,-0.11954,-0.0534,-947.91184,-0.12724,-0.06133,1393.822355965,-1325.70447,-0.16424,-0.11327
17250,17411,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,LOIXPYLWUSBYEE-UHFFFAOYSA-N,-1.961,249.08014,-39.62941,453.49557,5.56573,-848.57992,-0.10501,-0.04222,-848.62417,-0.11829,-0.05495,1417.293015814,-968.71431,-0.14383,-0.07212
17251,17412,c1cc(F)cc(c12)C(F)=C3C(N2)=CNC=C3F,LOLXWEZQIQXOKJ-UHFFFAOYSA-N,-4.172,241.1522,-36.56802,444.10916,5.4887,-793.28101,-0.11268,-0.04999,-793.32329,-0.12516,-0.06151,1271.754932813,-4312.60772,-0.22108,-0.16164
17252,17413,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,LOQJFUAJWSYOKB-UHFFFAOYSA-N,-2.997,222.47863,-36.00548,417.19191,5.2678,-797.5543,-0.12521,-0.05106,-797.59559,-0.13286,-0.05929,1130.15811822,-3065.79327,-0.20359,-0.13989
17253,17414,c1cccc(c12)C(O)=C3C(N2)=CNC=C3O,LPAUEXMKSYCQMZ-UHFFFAOYSA-N,-3.173,229.58399,-28.36679,424.07519,5.32429,-737.9819,-0.11007,-0.04866,-738.01481,-0.11794,-0.05869,1162.479669928,-793.30242,-0.10421,-0.03948
17254,17415,c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,LPBDRPJXQYQZAW-UHFFFAOYSA-N,-1.742,221.91431,-39.21762,415.59738,5.25471,-797.55696,-0.11596,-0.04393,-797.60063,-0.12424,-0.05352,1119.810321417,-3065.77325,-0.20371,-0.14344
17255,17416,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,LPFYFXFCWAFKNP-UHFFFAOYSA-N,-1.253,218.47946,-29.12749,407.65793,5.18955,-797.54697,-0.12663,-0.06801,-797.58059,-0.1313,-0.07395,1168.985482819,-948.92886,-0.1542,-0.10044
17256,17417,c1c(N)ccc(c12)C(N)=C3C(N2)=CNC(=C3)N,LQOJLWHKTDKTRY-UHFFFAOYSA-N,-3.012,369.98217,-48.8172,635.96975,7.06326,-3065.76822,-0.2016,-0.13589,-3065.82305,-0.18142,-0.11969,3944.517076145,-959.18005,-0.10382,-0.04017
17257,17418,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,LRIKRDDEZMKPGD-UHFFFAOYSA-N,-1.851,362.12643,-49.26529,638.54262,7.08437,-3065.74259,-0.19142,-0.13828,-3065.79965,-0.17157,-0.12198,3986.728996562,-722.40696,-0.12275,-0.06359
17258,17419,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3,LRKPPPNPUUGFKJ-UHFFFAOYSA-N,-1.871,214.4549,-21.57716,403.06916,5.15189,-627.39082,-0.11874,-0.05307,-627.41654,-0.1275,-0.06228,911.823491514,-848.60124,-0.11345,-0.04273
17259,17420,c1c(F)cc(F)c(c12)C=C3C(N2)=CNC(F)=C3F,LSAQABYEQRLSHB-UHFFFAOYSA-N,-4.508,247.67392,-41.17056,451.72893,5.55124,-848.57862,-0.10392,-0.03662,-848.62598,-0.11803,-0.04936,1406.440630669,-797.56404,-0.12702,-0.05666
17260,17421,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,LSDHGSKPONHQPT-UHFFFAOYSA-N,-0.859,234.51788,-33.55387,431.95353,5.38894,-737.98628,-0.11316,-0.04838,-738.02486,-0.12392,-0.05959,1142.229766693,-1137.31173,-0.16418,-0.11618
17261,17422,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,LTGDETQGVVJTIN-UHFFFAOYSA-N,-1.081,229.47344,-16.91401,425.52183,5.33616,-968.69884,-0.14206,-0.07714,-968.71963,-0.1399,-0.07625,1270.723588004,-4312.59079,-0.21863,-0.16753
17262,17423,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC(=C3)N,LTKACFXGNUFLLX-UHFFFAOYSA-N,-3.04,216.74611,-28.99495,407.63919,5.1894,-722.39841,-0.12355,-0.05665,-722.43238,-0.13064,-0.06377,1017.558705089,-1167.00461,-0.14843,-0.09151
17263,17424,c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,LTRZNVSCTXDVJP-UHFFFAOYSA-N,-0.964,232.54035,-47.05228,432.3511,5.39221,-947.85745,-0.12698,-0.05657,-947.91222,-0.13649,-0.06694,1397.596698917,-3689.20856,-0.20537,-0.15184
17264,17425,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3,LUEGKWNFEHPEIM-UHFFFAOYSA-N,-2.751,251.17546,-45.53487,460.461,5.6229,-848.58231,-0.10206,-0.03771,-848.63442,-0.11515,-0.05036,1388.893139568,-760.50669,-0.13542,-0.0741
17265,17426,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,LUIUWMFMWPWUKG-UHFFFAOYSA-N,-3.639,210.89782,-25.83953,398.19751,5.11191,-647.2484,-0.11883,-0.04939,-647.27895,-0.12629,-0.05757,898.984303228,-1023.02945,-0.12414,-0.05853
17266,17427,c1cccc(c12)C(O)=C3C(N2)=C(O)NC=C3,LVAYGKYPXPHUEP-UHFFFAOYSA-N,-3.118,230.46425,-40.40898,427.71306,5.35414,-947.86051,-0.12655,-0.05775,-947.90627,-0.13405,-0.06645,1413.408389362,-1067.85601,-0.14765,-0.07758
17267,17428,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,LVLDGAMUQJMDOW-UHFFFAOYSA-N,-3.591,323.47734,-32.5245,559.33526,6.43434,-2442.34434,-0.17497,-0.12527,-2442.38054,-0.1639,-0.11556,3049.658889112,-968.69882,-0.14255,-0.07631
17268,17429,c1c(O)ccc(c12)C=C3C(N2)=CNC(O)=C3O,LVMRPOONALLJNZ-UHFFFAOYSA-N,-3.152,336.36866,-53.00871,584.96972,6.64471,-2442.33493,-0.18214,-0.12771,-2442.39662,-0.16746,-0.11396,2941.816320719,-797.56254,-0.12066,-0.05761
17269,17430,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3,LWODEHHMFIAHRZ-UHFFFAOYSA-N,-2.422,295.66441,-48.63047,512.91412,6.05337,-1325.69942,-0.16985,-0.12183,-1325.74949,-0.17246,-0.12832,2289.375826539,-1325.70121,-0.17318,-0.13374
17270,17431,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,LWZNDNLWOJCZQW-UHFFFAOYSA-N,-0.741,222.87775,-16.99491,415.12182,5.25081,-869.55229,-0.13902,-0.0763,-869.57304,-0.13937,-0.07763,1148.883066753,-1702.48068,-0.20135,-0.14652
17271,17432,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,LXBIMAFCGGMFNH-UHFFFAOYSA-N,-4.886,246.83992,-40.20789,448.70022,5.52638,-848.57229,-0.10492,-0.04534,-848.61761,-0.11701,-0.05733,1419.486560725,-793.30389,-0.11388,-0.04661
17272,17433,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,LXZQSINOQNVSDL-UHFFFAOYSA-N,-0.706,383.27968,-43.33919,626.93559,6.98912,-3689.16653,-0.21099,-0.15165,-3689.21617,-0.19421,-0.13817,5345.844431849,-1167.01026,-0.15426,-0.08811
17273,17434,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CNC=C3,LZDPUXSIROVKJX-UHFFFAOYSA-N,-3.483,226.49884,-42.1162,421.58856,5.30388,-872.69685,-0.12007,-0.06086,-872.74667,-0.13246,-0.07248,1284.244106024,-869.56629,-0.13781,-0.07446
17274,17435,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC(O)=C3O,MATOJWXEKOKKRZ-UHFFFAOYSA-N,-2.756,237.02753,-15.70729,437.675,5.4359,-1067.85147,-0.14707,-0.07797,-1067.86981,-0.14198,-0.07527,1387.328163636,-1325.68218,-0.15511,-0.10623
17275,17436,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3F,MBKGBTZUMZOIAH-UHFFFAOYSA-N,-4.648,228.6739,-15.52698,422.91258,5.31475,-968.6972,-0.14298,-0.07464,-968.71563,-0.14157,-0.07541,1281.562057769,-3065.79824,-0.19095,-0.13998
17276,17437,c1cccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,MBWRANRMXKHQDF-UHFFFAOYSA-N,-4.789,228.33199,-17.74672,422.54237,5.31171,-968.69963,-0.14016,-0.0818,-968.7214,-0.13776,-0.08063,1278.840064865,-793.28826,-0.10463,-0.04735
17277,17438,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC=C3,MCBGMKNTWVYENQ-UHFFFAOYSA-N,-3.269,234.76537,-14.31689,432.07013,5.3899,-1067.84985,-0.14812,-0.08145,-1067.86648,-0.14483,-0.0802,1416.564862145,-872.71403,-0.11928,-0.06496
17278,17439,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,MDMFJGPJUWWGOU-UHFFFAOYSA-N,-1.718,247.19865,-37.13016,447.35808,5.51536,-948.88859,-0.15159,-0.08851,-948.93042,-0.15352,-0.09305,1483.915047529,-1514.11299,-0.18323,-0.13836
17279,17440,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,MEBFZZLLLHSKMR-UHFFFAOYSA-N,-1.799,224.24562,-36.96431,416.97113,5.26599,-872.70735,-0.12432,-0.06201,-872.7519,-0.12903,-0.0659,1283.773379596,-1325.68333,-0.18481,-0.125
17280,17441,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)NC(=C3)N,MEDMHJGAUHADAP-UHFFFAOYSA-N,-3.082,291.11987,-35.12662,516.14594,6.07989,-1818.93503,-0.17358,-0.10374,-1818.97466,-0.16699,-0.09841,2186.696857766,-1818.95371,-0.16183,-0.09807
17281,17442,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3F,MEJQWMSAGFIEHQ-UHFFFAOYSA-N,-4.787,377.90431,-50.77638,624.77534,6.97139,-3689.15158,-0.21612,-0.15778,-3689.2106,-0.19951,-0.14074,5402.759974551,-737.99729,-0.10544,-0.03967
17282,17443,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)NC=C3,MEULDXFKSWXQAE-UHFFFAOYSA-N,-3.826,232.42863,-46.85552,431.55114,5.38564,-947.86082,-0.1204,-0.04728,-947.91514,-0.13215,-0.05915,1399.868160711,-793.30165,-0.10405,-0.03427
17283,17444,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,MFAONJUZZBSHEC-UHFFFAOYSA-N,-2.221,224.77639,-13.86938,419.20642,5.28433,-869.55047,-0.14053,-0.07011,-869.56622,-0.14068,-0.07188,1142.43204443,-793.29806,-0.1146,-0.04569
17284,17445,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,MFLRZUQQETUDGR-UHFFFAOYSA-N,-1.202,411.22285,-53.57604,690.24168,7.50866,-3689.16736,-0.21075,-0.1519,-3689.2276,-0.19163,-0.13421,5055.870762749,-1514.11648,-0.1905,-0.13684
17285,17446,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,MFPDDVVKBKDJSG-UHFFFAOYSA-N,-3.204,232.43834,-29.28882,430.90463,5.38033,-737.98659,-0.11014,-0.04762,-738.02132,-0.12198,-0.05889,1145.578896829,-1514.10399,-0.18031,-0.13186
17286,17447,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3O,MFPVDQGAXZYAHU-UHFFFAOYSA-N,-3.069,239.75999,-40.61858,440.67188,5.46049,-793.2791,-0.10494,-0.04406,-793.32649,-0.11675,-0.05501,1265.279870448,-872.72121,-0.12465,-0.0552
17287,17448,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,MGCFSHAEMIACEZ-UHFFFAOYSA-N,-1.886,337.79245,-48.45629,588.3981,6.67285,-2442.34886,-0.1884,-0.12128,-2442.40353,-0.17466,-0.10982,2955.114322345,-770.40756,-0.13499,-0.06389
17288,17449,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,MGDRLHVPABPSNC-UHFFFAOYSA-N,-1.693,271.02203,-43.10052,484.67552,5.82162,-1137.2961,-0.16057,-0.11357,-1137.34077,-0.16182,-0.11838,1836.003746295,-1137.29246,-0.15326,-0.11415
17289,17450,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3,MHLSAFNXJKCEBE-UHFFFAOYSA-N,-1.369,226.80048,-44.19879,422.49073,5.31128,-872.69978,-0.12052,-0.05573,-872.75189,-0.13147,-0.06708,1269.333913263,-1023.02728,-0.11369,-0.05681
17290,17451,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC=C3,MIXJNCZHQGBYDR-UHFFFAOYSA-N,-3.051,290.49657,-44.2058,511.62884,6.04282,-1325.68118,-0.18531,-0.13702,-1325.7258,-0.17349,-0.13124,2248.531803246,-947.87556,-0.11917,-0.05326
17291,17452,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,MJHNQVATKYLQCF-UHFFFAOYSA-N,-3.111,236.17131,-14.38469,436.19257,5.42373,-1067.83995,-0.14566,-0.08066,-1067.85708,-0.14176,-0.07711,1407.097666268,-848.59772,-0.10495,-0.04234
17292,17453,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC=C3,MJIDVZZBNWRHSG-UHFFFAOYSA-N,-3.323,274.81955,-42.50187,492.09005,5.88247,-1137.30318,-0.16695,-0.11404,-1137.34671,-0.16827,-0.11562,1836.457755704,-793.29741,-0.11276,-0.05021
17293,17454,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,MJIGGDDPGMXSHG-UHFFFAOYSA-N,-1.992,227.73577,-17.07382,421.14876,5.30027,-968.69742,-0.13958,-0.07879,-968.71846,-0.1376,-0.07831,1287.821775687,-797.56982,-0.12492,-0.05118
17294,17455,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,MKEVZBDBXSBHGQ-UHFFFAOYSA-N,-1.976,247.41446,-13.63953,451.64082,5.55051,-1266.13697,-0.15559,-0.08769,-1266.15299,-0.14771,-0.08243,1691.001653192,-737.99488,-0.10988,-0.04875
17295,17456,Oc1c(O)ccc(c12)C=C3C(N2)=CNC(O)=C3O,MKGKHTVQFNZORS-UHFFFAOYSA-N,-2.657,229.00144,-14.67681,423.95444,5.3233,-968.69839,-0.14029,-0.07614,-968.71563,-0.13892,-0.0752,1281.279937825,-797.57039,-0.11605,-0.04457
17296,17457,c1cccc(c12)C=C3C(N2)=C(F)NC(F)=C3,MKOIFNINLPSISQ-UHFFFAOYSA-N,-4.1,224.38887,-35.12929,416.70272,5.26378,-872.70055,-0.1186,-0.06213,-872.74228,-0.1291,-0.07218,1299.373101416,-797.56182,-0.1264,-0.06807
17297,17458,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,MMAFNSKQPNUJCW-UHFFFAOYSA-N,-2.234,248.1428,-41.59642,453.29159,5.56406,-848.57456,-0.10113,-0.04203,-848.62209,-0.11401,-0.05408,1396.601083959,-3065.80285,-0.20036,-0.14501
17298,17459,Oc1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3O,MMFJPRLKTSXIKM-UHFFFAOYSA-N,-2.998,229.25309,-38.48787,423.8838,5.32272,-947.86115,-0.1224,-0.05359,-947.90535,-0.13212,-0.06369,1416.003420007,-3065.77602,-0.19037,-0.13737
17299,17460,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,MMLOZEBMPDNKEU-UHFFFAOYSA-N,-2.728,218.04203,-17.20339,409.15266,5.20182,-770.4034,-0.13558,-0.06351,-770.42399,-0.13681,-0.0675,1014.146699834,-627.40175,-0.11892,-0.05344
17300,17461,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,MNHRGXQMQWTBIL-UHFFFAOYSA-N,-3.431,292.72958,-43.76066,526.30895,6.1633,-1325.69411,-0.18435,-0.12953,-1325.73833,-0.17793,-0.12879,2300.993153014,-848.59669,-0.10415,-0.03711
17301,17462,Nc1ccc(N)c(c12)C=C3C(N2)=CNC(N)=C3N,MOESRCIYXBDLKR-UHFFFAOYSA-N,-3.206,230.66462,-15.97127,428.55654,5.36106,-968.70375,-0.14535,-0.07607,-968.7227,-0.1417,-0.07524,1257.536744235,-738.00008,-0.11324,-0.04885
17302,17463,c1c(O)ccc(c12)C=C3C(N2)=C(O)NC(=C3)O,MOIXYDHOCQKKHH-UHFFFAOYSA-N,-3.025,218.45418,-32.32444,406.89371,5.18328,-797.55325,-0.10827,-0.05204,-797.5911,-0.11997,-0.06267,1161.708814489,-968.71403,-0.14175,-0.07693
17303,17464,c1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3,MOOKNYBDKLDEJC-UHFFFAOYSA-N,-3.004,227.15136,-44.19323,424.01103,5.32376,-872.69808,-0.11882,-0.06199,-872.74968,-0.12981,-0.07169,1270.920684521,-722.41125,-0.1234,-0.05685
17304,17465,c1c(O)c(O)cc(c12)C=C3C(N2)=CNC(=C3)O,MQUMZUDKZCKUQS-UHFFFAOYSA-N,-3.107,247.37769,-31.74649,450.31921,5.53967,-948.88496,-0.16804,-0.11842,-948.92001,-0.15938,-0.11902,1470.803054225,-947.87344,-0.1267,-0.05651
17305,17466,c1cccc(c12)C(O)=C3C(N2)=C(O)NC=C3O,MQVANAQLMKXOEV-UHFFFAOYSA-N,-3.193,337.38988,-68.57518,622.69488,6.95432,-1702.44116,-0.18895,-0.13953,-1702.51078,-0.17901,-0.13455,3245.005572526,-848.60053,-0.102,-0.03818
17306,17467,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,MQVOUNFNKGBJCJ-UHFFFAOYSA-N,-1.068,234.72709,-15.84211,432.22939,5.39121,-1067.8472,-0.14528,-0.08791,-1067.86617,-0.14169,-0.08482,1414.373181675,-647.2579,-0.11886,-0.04965
17307,17468,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,MRLJKLHZXBIEIH-UHFFFAOYSA-N,-1.07,211.51756,-23.1057,395.71939,5.09158,-627.38533,-0.1089,-0.05177,-627.41131,-0.11738,-0.0617,918.813397794,-947.87676,-0.12619,-0.05769
17308,17469,Nc1cccc(c12)C=C3C(N2)=CNC=C3,MSEVVNKQKHBTQQ-UHFFFAOYSA-N,-3.397,222.95988,-16.4841,415.20361,5.25148,-869.55653,-0.13602,-0.07446,-869.57655,-0.1357,-0.07541,1148.060590864,-2442.37158,-0.17431,-0.12456
17309,17470,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC(=C3)N,MSJKBHNDFATFRA-UHFFFAOYSA-N,-3.536,224.43976,-16.47928,418.38408,5.27758,-869.54499,-0.13586,-0.06949,-869.56494,-0.1347,-0.06939,1138.629327496,-2442.36121,-0.18165,-0.12719
17310,17471,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)NC=C3,MSSIWFPPTWENRV-UHFFFAOYSA-N,-3.122,277.66251,-43.14562,499.78924,5.94566,-1137.31365,-0.16827,-0.10916,-1137.3563,-0.16879,-0.11336,1812.395716159,-1325.72133,-0.16933,-0.1218
17311,17472,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CNC=C3F,MSZKCNPGSOEQHQ-UHFFFAOYSA-N,-4.103,327.98001,-36.26649,568.58345,6.51023,-2442.35917,-0.18394,-0.12378,-2442.39959,-0.16662,-0.11145,3007.496271506,-869.56577,-0.13887,-0.07624
17312,17473,c1c(O)ccc(c12)C=C3C(N2)=C(O)NC=C3,MTVUPWLKZJDENH-UHFFFAOYSA-N,-3.071,216.6135,-33.5367,407.84393,5.19108,-722.40371,-0.12132,-0.04484,-722.44142,-0.12915,-0.05434,1004.486569562,-848.5898,-0.105,-0.04561
17313,17474,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,MTWFMDYOYWXGOC-UHFFFAOYSA-N,-2.882,230.60045,-14.12967,427.86026,5.35535,-968.70425,-0.14582,-0.07596,-968.72038,-0.1439,-0.07599,1267.893244013,-3689.20363,-0.20973,-0.15069
17314,17475,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,MUHULNBEWVNAPC-UHFFFAOYSA-N,-3.371,220.78455,-34.17978,412.68496,5.23081,-797.5528,-0.11328,-0.04591,-797.59435,-0.1229,-0.05642,1141.313929695,-872.71312,-0.12006,-0.06092
17315,17476,c1c(O)ccc(c12)C=C3C(N2)=CNC=C3,MUWORERDRVSUHU-UHFFFAOYSA-N,-3.249,221.6842,-30.59496,412.56296,5.22981,-682.68519,-0.10708,-0.04974,-682.72118,-0.11744,-0.06044,1024.849905188,-1067.86624,-0.14658,-0.07781
17316,17477,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,MVBDUIMITSFWMN-UHFFFAOYSA-N,-2.842,337.2823,-47.13749,584.90243,6.64416,-2442.34109,-0.17261,-0.12103,-2442.39397,-0.16172,-0.11058,2957.846241004,-968.71254,-0.14244,-0.07446
17317,17478,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,MVHJPLWTUBISNE-UHFFFAOYSA-N,-1.474,224.00448,-41.56954,416.19914,5.25965,-872.70973,-0.12235,-0.05326,-872.75707,-0.12843,-0.06143,1285.022657368,-968.71303,-0.13991,-0.08161
17318,17479,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,MWKZTBZELIOCLK-UHFFFAOYSA-N,-1.436,267.85317,-43.53308,485.5758,5.82901,-1137.28435,-0.16836,-0.11435,-1137.32999,-0.16749,-0.11402,1905.47473659,-1067.86674,-0.14751,-0.0811
17319,17480,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,MWUXWQRPCXIVSO-UHFFFAOYSA-N,-1.683,243.57943,-37.45739,448.61095,5.52565,-793.28584,-0.11398,-0.04599,-793.32808,-0.1266,-0.05849,1269.23353872,-948.90399,-0.15124,-0.08828
17320,17481,Fc1ccc(F)c(c12)C=C3C(N2)=CNC=C3F,MXKICLOKKTYTNJ-UHFFFAOYSA-N,-3.891,235.59286,-34.88113,438.777,5.44494,-737.99014,-0.11315,-0.04052,-738.03068,-0.12476,-0.05221,1127.604143653,-872.72236,-0.12401,-0.06181
17321,17482,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC=C3N,MXYLKBSSNQOSMA-UHFFFAOYSA-N,-3.563,230.49621,-15.68324,427.97646,5.3563,-968.70082,-0.143,-0.08248,-968.71932,-0.14104,-0.08035,1265.94269278,-1818.95563,-0.17313,-0.10347
17322,17483,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,MYEMTRXHCYWDJS-UHFFFAOYSA-N,-0.903,274.79838,-41.23162,492.12849,5.88279,-1137.29327,-0.15686,-0.12421,-1137.33552,-0.1576,-0.1218,1806.435223058,-3689.18967,-0.21512,-0.15685
17323,17484,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)NC=C3O,MYRFWLFISJCVSU-UHFFFAOYSA-N,-2.779,221.3672,-33.11539,414.25944,5.24373,-797.55083,-0.12086,-0.05819,-797.59007,-0.12987,-0.06743,1144.919289449,-947.87817,-0.12031,-0.04744
17324,17485,c1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,MZBUXJUCAXSYTF-UHFFFAOYSA-N,-4.805,228.11598,-17.05281,421.61527,5.3041,-968.69387,-0.1395,-0.0787,-968.71465,-0.13793,-0.07786,1283.595212487,-869.56428,-0.14027,-0.07019
17325,17486,c1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,MZNGTSJCNBLEAA-UHFFFAOYSA-N,-4.587,321.87459,-38.50964,556.4369,6.41055,-2442.35602,-0.17891,-0.11777,-2442.40085,-0.16604,-0.10863,3046.177791982,-3689.20709,-0.20935,-0.15074
17326,17487,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CNC=C3F,MZPVQLSARDZJQX-UHFFFAOYSA-N,-4.491,227.09352,-40.43915,423.13635,5.31658,-872.70758,-0.1228,-0.05373,-872.75419,-0.13223,-0.064,1262.011305778,-737.99961,-0.11026,-0.04791
17327,17488,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,MZSKWPRSEKLFBK-UHFFFAOYSA-N,-4.724,248.37474,-42.44174,450.84792,5.544,-848.57165,-0.10174,-0.04794,-848.61923,-0.11471,-0.06098,1415.722824859,-793.29658,-0.10495,-0.04406
17328,17489,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3,NAOMJYRBQCEOLX-UHFFFAOYSA-N,-3.052,241.56261,-37.13943,445.72377,5.50195,-793.28254,-0.10747,-0.04157,-793.32556,-0.11751,-0.05233,1264.35093639,-2442.37516,-0.1876,-0.12094
17329,17490,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,NAQQNAKFLYNBAO-UHFFFAOYSA-N,-2.783,333.7406,-58.52888,592.75225,6.70858,-1702.46975,-0.19679,-0.14953,-1702.52714,-0.18783,-0.14236,3248.765131007,-1137.31435,-0.16028,-0.11395
17330,17491,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,NBEDGLMQDKDTCL-UHFFFAOYSA-N,-1.236,394.10264,-49.03576,693.97636,7.53931,-3689.17659,-0.22174,-0.15781,-3689.2328,-0.19958,-0.13643,5197.652493369,-872.7154,-0.12039,-0.05574
17331,17492,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,NBJPPVITHVESQP-UHFFFAOYSA-N,-0.813,245.67577,-40.70349,446.82753,5.51101,-848.57004,-0.10824,-0.0443,-848.61622,-0.11776,-0.05268,1421.000600093,-1325.70438,-0.18437,-0.13664
17332,17493,Oc1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,NBVSIOHRBAMECZ-UHFFFAOYSA-N,-2.521,290.13267,-38.00181,512.84532,6.0528,-1818.93447,-0.15979,-0.09159,-1818.97876,-0.1542,-0.08659,2159.304214373,-1067.85556,-0.14533,-0.08058
17333,17494,Fc1cccc(c12)C=C3C(N2)=C(F)NC(F)=C3,NCFUQHJEHIZKOX-UHFFFAOYSA-N,-4.204,420.66706,-43.36392,740.90315,7.92443,-4312.55187,-0.20919,-0.16205,-4312.60244,-0.19075,-0.14761,6476.728684519,-1137.3221,-0.16643,-0.11376
17334,17495,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,NCIOOCLHWGWUEK-UHFFFAOYSA-N,-0.744,225.67293,-42.59364,420.3625,5.29382,-872.69976,-0.11667,-0.06077,-872.74935,-0.12597,-0.06935,1282.042303698,-968.71087,-0.13939,-0.07891
17335,17496,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CNC=C3,NCQHQWZVHCHZDH-UHFFFAOYSA-N,-3.398,277.59896,-43.09899,499.61465,5.94422,-1137.31359,-0.16684,-0.10574,-1137.35629,-0.16747,-0.10934,1810.58633818,-1266.15519,-0.15496,-0.08737
17336,17497,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC=C3N,NDRATYYZPDXKPU-UHFFFAOYSA-N,-3.335,316.23766,-39.2665,565.60213,6.48577,-2442.34438,-0.18692,-0.12029,-2442.39025,-0.17689,-0.10913,3159.540506663,-968.71275,-0.1399,-0.076
17337,17498,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,NEDNLHBCCUXEPY-UHFFFAOYSA-N,-1.501,232.13858,-43.06538,430.68179,5.37851,-947.85589,-0.12671,-0.06198,-947.90628,-0.13603,-0.07203,1402.178017662,-872.7155,-0.11855,-0.06216
17338,17499,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CNC=C3C(=O)O,NEWSSKUUDNBARO-UHFFFAOYSA-N,-2.351,226.8365,-38.46973,423.06065,5.31596,-872.70271,-0.1296,-0.06255,-872.74746,-0.13835,-0.07217,1278.499987133,-848.59287,-0.10138,-0.04236
17339,17500,c1c(O)cc(O)c(c12)C=C3C(N2)=C(O)NC=C3O,NFCYCSMTZOWTOG-UHFFFAOYSA-N,-2.713,227.69153,-15.37679,420.43802,5.29444,-968.6986,-0.14022,-0.07974,-968.71695,-0.13969,-0.07964,1293.259247667,-947.87788,-0.1222,-0.05351
17340,17501,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,NFHUFNCRNPODGG-UHFFFAOYSA-N,-1.691,226.89122,-36.28877,422.44182,5.31088,-872.70694,-0.11703,-0.05463,-872.74926,-0.12648,-0.0631,1272.505288098,-770.4149,-0.13545,-0.06378
17341,17502,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3,NFQANYXZEYBHED-UHFFFAOYSA-N,-4.306,220.42264,-34.56012,412.07309,5.22579,-797.54598,-0.12024,-0.06355,-797.586,-0.12745,-0.07089,1149.233026519,-1325.71764,-0.18351,-0.12898
17342,17503,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,NFTADHGMWIYKCO-UHFFFAOYSA-N,-2.001,220.93166,-26.33784,411.73689,5.22303,-682.68603,-0.10978,-0.05115,-682.71761,-0.12005,-0.06154,1037.304313262,-968.7182,-0.14508,-0.07613
17343,17504,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3,NGBMAPSTXIDDAL-UHFFFAOYSA-N,-4.202,229.51897,-13.31901,424.9442,5.33142,-968.70178,-0.14396,-0.07602,-968.71704,-0.14259,-0.07658,1279.406935517,-797.56666,-0.10846,-0.05233
17344,17505,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,NGQSFHYZQWATSD-UHFFFAOYSA-N,-5.278,287.04611,-62.82288,531.10416,6.20265,-1325.64486,-0.17457,-0.11281,-1325.71425,-0.1684,-0.1135,2350.010544768,-872.71292,-0.1189,-0.06232
17345,17506,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC=C3,NIXJGQAAYLTKTR-UHFFFAOYSA-N,-4.324,231.03626,-15.68263,428.99287,5.36465,-968.69847,-0.1448,-0.07516,-968.71684,-0.14191,-0.07445,1256.683695963,-948.90207,-0.1674,-0.118
17346,17507,Oc1cccc(c12)C(O)=C3C(N2)=C(O)NC=C3O,NJARGOJVYSDDQP-UHFFFAOYSA-N,-3.047,332.5094,-68.40302,584.07703,6.63739,-1702.45198,-0.18627,-0.13367,-1702.52276,-0.18839,-0.13819,3340.441619424,-1702.47123,-0.18797,-0.13877
17347,17508,c1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC(N)=C3N,NJJKPSHAVBWUPI-UHFFFAOYSA-N,-3.36,227.11291,-37.67072,419.09306,5.2834,-947.86359,-0.11662,-0.05432,-947.90748,-0.12302,-0.06186,1424.75527935,-1067.86244,-0.14492,-0.08762
17348,17509,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CNC(O)=C3O,NKBGTZABCNQOQP-UHFFFAOYSA-N,-2.919,230.01259,-15.14699,426.32115,5.34272,-968.69948,-0.14249,-0.0797,-968.71739,-0.14082,-0.07825,1272.903092788,-627.39511,-0.10915,-0.0522
17349,17510,c1ccc(F)c(c12)C=C3C(N2)=CNC(F)=C3,NKHCTGIBCKQRKV-UHFFFAOYSA-N,-3.847,275.26616,-43.19709,494.07151,5.89873,-1137.29984,-0.1656,-0.11536,-1137.34373,-0.16068,-0.11941,1815.67822797,-869.56852,-0.13585,-0.07451
17350,17511,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,NKOUJLISLUYULR-UHFFFAOYSA-N,-1.703,236.5415,-15.66356,436.22109,5.42397,-1067.8411,-0.14945,-0.08208,-1067.85986,-0.14487,-0.07964,1396.097406445,-869.55739,-0.13579,-0.06976
17351,17512,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3,NLNIYACBZYMRNU-UHFFFAOYSA-N,-4.181,293.96409,-49.93259,515.47087,6.07435,-1325.69234,-0.17741,-0.12466,-1325.7426,-0.17319,-0.1248,2278.541546182,-1137.33289,-0.16796,-0.10908
17352,17513,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3,NLRHVZHBJXISOX-UHFFFAOYSA-N,-3.176,331.69114,-41.616,580.47405,6.60782,-2442.35013,-0.17729,-0.12897,-2442.39721,-0.15787,-0.11524,2911.952423642,-2442.38611,-0.1833,-0.12353
17353,17514,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)NC=C3O,NMHWSCCLODFODJ-UHFFFAOYSA-N,-2.705,270.10342,-54.58648,501.97763,5.96362,-1137.26891,-0.16549,-0.10775,-1137.32978,-0.16325,-0.10867,1881.696003209,-722.41629,-0.12139,-0.0453
17354,17515,c1cccc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,NNEQKMPHDDQYCF-UHFFFAOYSA-N,-2.571,239.80873,-17.16294,438.8914,5.44588,-1166.98715,-0.15026,-0.08309,-1167.00825,-0.14416,-0.07982,1554.414490171,-968.71965,-0.14543,-0.07585
17355,17516,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,NNHIFYQUMSDXHH-UHFFFAOYSA-N,-2.043,248.70108,-30.66227,450.32136,5.53968,-948.90558,-0.15714,-0.10411,-948.93749,-0.16145,-0.10936,1486.492819361,-797.56662,-0.11338,-0.04635
17356,17517,Fc1cc(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3F,NOFURKPSUZJYBW-UHFFFAOYSA-N,-4.647,230.71894,-15.7309,428.82512,5.36327,-968.70352,-0.14467,-0.07142,-968.72212,-0.14135,-0.07109,1257.59767301,-682.69694,-0.10723,-0.04994
17357,17518,c1cccc(c12)C(N)=C3C(N2)=CNC=C3,NOQAZBVNDPJIND-UHFFFAOYSA-N,-3.163,244.03517,-39.66552,442.90557,5.47882,-948.87162,-0.16172,-0.10229,-948.91843,-0.15963,-0.10416,1519.287610185,-2442.36818,-0.17185,-0.12038
17358,17519,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CNC=C3,NOQVYTHLTZUUPH-UHFFFAOYSA-N,-3.912,257.63127,-46.16424,472.24702,5.71962,-903.87334,-0.12005,-0.04846,-903.92445,-0.13092,-0.05728,1547.398532752,-872.72464,-0.12222,-0.05324
17359,17520,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CNC=C3,NPJVFLQFJLPEOV-UHFFFAOYSA-N,-3.967,248.60647,-40.66909,455.16642,5.57945,-848.58003,-0.10614,-0.04084,-848.62579,-0.1179,-0.05325,1406.760558779,-1137.30417,-0.16778,-0.11402
17360,17521,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,NPOJBEPYTRNYGI-UHFFFAOYSA-N,-2.011,239.98988,-17.97744,439.50489,5.45092,-1166.98376,-0.14764,-0.08706,-1167.00586,-0.14174,-0.08242,1554.239639244,-793.3035,-0.11393,-0.04627
17361,17522,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,NQSYBMRULRYHKI-UHFFFAOYSA-N,-1.45,297.9465,-47.42881,523.85331,6.14314,-1325.68646,-0.17106,-0.12644,-1325.73419,-0.16642,-0.12426,2256.086450151,-738.005,-0.11321,-0.04094
17362,17523,c1c(O)ccc(c12)C=C3C(N2)=CNC(=C3)O,NQUGOEXANISGAY-UHFFFAOYSA-N,-2.964,215.92875,-33.36623,405.77589,5.17411,-722.40334,-0.1212,-0.04862,-722.44097,-0.13041,-0.05965,1017.058392946,-968.71558,-0.14264,-0.08227
17363,17524,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,NSHWACBMCSPREI-UHFFFAOYSA-N,-4.478,211.5936,-16.01466,398.04927,5.1107,-671.24426,-0.1274,-0.06245,-671.26304,-0.13254,-0.06738,911.160408778,-1137.31262,-0.15673,-0.12414
17364,17525,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC=C3,NSILWFCJTYWITM-UHFFFAOYSA-N,-2.802,218.41215,-33.81729,407.57574,5.18888,-797.55502,-0.11961,-0.05474,-797.59627,-0.12443,-0.05972,1155.506778228,-797.5654,-0.12081,-0.05847
17365,17526,c1cc(N)cc(c12)C(N)=C3C(N2)=CNC=C3,NSLXEPRSFVFUEQ-UHFFFAOYSA-N,-3.038,337.72018,-48.51998,588.18138,6.67107,-2442.34788,-0.18234,-0.12438,-2442.40218,-0.16892,-0.11322,2980.462323268,-968.70759,-0.13929,-0.07874
17366,17527,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,NVMKFHBYYIKMOC-UHFFFAOYSA-N,-1.411,228.06489,-38.43001,422.00778,5.30732,-947.85712,-0.12206,-0.06455,-947.90303,-0.13,-0.07271,1439.634086946,-2442.38238,-0.1783,-0.11753
17367,17528,Oc1ccc(O)c(c12)C(O)=C3C(N2)=CNC(=C3)O,NVOUZWKHZNSSGM-UHFFFAOYSA-N,-2.783,266.72569,-54.5501,494.69878,5.90388,-1137.25478,-0.1617,-0.09324,-1137.31805,-0.16211,-0.09529,1914.20000299,-872.72432,-0.12252,-0.05377
17368,17529,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,NVSWCKUPNKPXNP-UHFFFAOYSA-N,-1.859,222.13731,-37.03079,416.40994,5.26138,-797.54978,-0.11964,-0.0592,-797.59298,-0.1289,-0.06765,1143.897783611,-848.58872,-0.10177,-0.04804
17369,17530,Nc1ccc(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,NVTBRNTZCYUYQZ-UHFFFAOYSA-N,-3.187,231.26702,-15.83747,429.3695,5.36774,-968.69335,-0.14456,-0.07767,-968.71191,-0.14166,-0.07651,1257.86238614,-793.29964,-0.10731,-0.042
17370,17531,c1c(N)ccc(c12)C=C3C(N2)=C(N)NC(=C3)N,NWIPWWULBHZRSC-UHFFFAOYSA-N,-3.049,251.21039,-34.4182,456.47188,5.59016,-948.9036,-0.14559,-0.08985,-948.93964,-0.1503,-0.09776,1456.734987063,-1702.49922,-0.19575,-0.1488
17371,17532,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)NC=C3F,NXMQYRZIMGSZQF-UHFFFAOYSA-N,-4.47,236.08515,-13.60266,435.66213,5.41938,-1067.85028,-0.14784,-0.07722,-1067.86585,-0.14382,-0.07541,1403.448159032,-3689.21548,-0.22047,-0.15684
17372,17533,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=CNC(=C3)C(=O)O,NYHZUWARSFDOGC-UHFFFAOYSA-N,-2.252,265.19365,-44.78278,486.7587,5.83872,-959.16758,-0.10204,-0.04268,-959.21789,-0.11517,-0.0547,1702.657847723,-848.58687,-0.10843,-0.04447
17373,17534,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3,NYIMTCFCSLXIAK-UHFFFAOYSA-N,-3.086,231.81552,-34.39468,429.98056,5.37275,-737.9825,-0.10634,-0.04891,-738.0224,-0.11652,-0.05998,1146.960291599,-1818.95401,-0.15962,-0.09133
17374,17535,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,NYLQGNJKCIQTCZ-UHFFFAOYSA-N,-4.371,233.73027,-31.63337,434.36797,5.40876,-737.98909,-0.11526,-0.04722,-738.02591,-0.12804,-0.05932,1137.901809178,-4312.59671,-0.20785,-0.16082
17375,17536,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,NZGBPRYNPRRGAI-UHFFFAOYSA-N,-1.354,255.70691,-44.08719,466.06072,5.66885,-903.86796,-0.10975,-0.04284,-903.91763,-0.12232,-0.05494,1554.009002964,-872.71378,-0.11661,-0.06089
17376,17537,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC(=C3)O,NZJVFRBLHMZEKC-UHFFFAOYSA-N,-2.672,216.11545,-30.70128,405.92381,5.17532,-722.4014,-0.11529,-0.04961,-722.43744,-0.12315,-0.0577,1010.929380738,-1137.3327,-0.16669,-0.10575
17377,17538,Nc1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3N,NZVVHSISJOEEHK-UHFFFAOYSA-N,-3.46,236.06556,-14.07394,435.03078,5.4142,-1067.84636,-0.15061,-0.08287,-1067.8628,-0.14708,-0.08124,1407.547576978,-2442.37091,-0.18623,-0.11969
17378,17539,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3,OBNPWPSLXXEPOP-UHFFFAOYSA-N,-3.365,223.35708,-25.29766,417.21384,5.26798,-682.68841,-0.11421,-0.05076,-682.71866,-0.12531,-0.06164,1028.289853832,-947.8724,-0.12645,-0.0619
17379,17540,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,OBOJXKNKSLTLCZ-UHFFFAOYSA-N,-2.027,218.61662,-16.74082,409.55951,5.20516,-770.39934,-0.13188,-0.0648,-770.41893,-0.13385,-0.06664,1014.590284009,-872.71809,-0.1293,-0.0625
17380,17541,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,OBORDNNDQBTSOZ-UHFFFAOYSA-N,-0.77,297.03151,-62.6013,523.5251,6.14045,-1325.66184,-0.15974,-0.10263,-1325.73127,-0.15915,-0.10957,2275.459725543,-968.71331,-0.13984,-0.07965
17381,17542,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3,OCOAAMXBYLDPHM-UHFFFAOYSA-N,-3.835,241.76147,-15.80022,443.95204,5.48741,-1166.99303,-0.15086,-0.08159,-1167.01187,-0.14428,-0.07769,1537.310595096,-872.72198,-0.11702,-0.05525
17382,17543,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,OCTBOSBTESTIEV-UHFFFAOYSA-N,-1.651,323.62001,-45.79021,562.23352,6.45812,-2442.34732,-0.17718,-0.11642,-2442.40027,-0.16652,-0.10822,3084.080870428,-797.56055,-0.12009,-0.0636
17383,17544,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,ODEJZWOCNFWMLW-UHFFFAOYSA-N,-0.807,290.78648,-49.09954,516.87691,6.08589,-1325.68142,-0.17621,-0.12459,-1325.73256,-0.17272,-0.12208,2310.759060761,-682.69749,-0.1099,-0.05127
17384,17545,Oc1cc(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3,ODFDSPKHCGMSJY-UHFFFAOYSA-N,-2.768,316.62399,-60.72638,563.19243,6.46599,-1514.06365,-0.16747,-0.1196,-1514.12699,-0.16788,-0.12467,2794.666306621,-968.71687,-0.14347,-0.07581
17385,17546,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,OEOXYIZWPRVDKI-UHFFFAOYSA-N,-2.022,246.69972,-40.47065,449.72866,5.53482,-848.56962,-0.10196,-0.04219,-848.6156,-0.11437,-0.05469,1410.654516595,-1325.66873,-0.17397,-0.11238
17386,17547,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,OEQAFDGIFNIUAZ-UHFFFAOYSA-N,-1.299,233.74035,-37.95162,433.76116,5.40378,-737.99142,-0.11159,-0.03964,-738.03527,-0.12456,-0.05205,1125.671067202,-968.71364,-0.14439,-0.07504
17387,17548,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,OEQNTXBVGOSILO-UHFFFAOYSA-N,-2.864,235.67009,-15.88777,434.84118,5.41264,-1067.85122,-0.14726,-0.07633,-1067.86998,-0.14321,-0.07474,1400.878595725,-1702.48146,-0.18539,-0.13331
17388,17549,c1ccc(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,OFPIXMUFMFKNBC-UHFFFAOYSA-N,-3.095,449.93142,-42.25559,721.98217,7.76915,-4935.96907,-0.23784,-0.17404,-4936.01575,-0.21714,-0.1533,7929.852640829,-947.87919,-0.11655,-0.05431
17389,17550,Fc1ccc(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,OGKYVOSGKAWVED-UHFFFAOYSA-N,-4.288,216.74798,-27.84017,407.77439,5.19051,-722.40006,-0.12797,-0.05683,-722.43195,-0.13477,-0.06461,1021.944084144,-968.7144,-0.14212,-0.07961
17390,17551,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)NC=C3,OHDGNWBNEZATPV-UHFFFAOYSA-N,-2.621,241.59372,-37.34319,442.31381,5.47397,-793.2811,-0.11261,-0.04557,-793.32462,-0.12362,-0.05692,1275.404183282,-1137.3201,-0.16522,-0.11543
17391,17552,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3,OHKHUZSMNKDDMB-UHFFFAOYSA-N,-3.273,425.17355,-53.0547,685.52886,7.46998,-4312.56363,-0.22275,-0.16383,-4312.62395,-0.20477,-0.14509,6545.1753853,-1067.85645,-0.1491,-0.0819
17392,17553,Nc1cccc(c12)C(N)=C3C(N2)=CNC=C3,OHKXRWLVRRWERW-UHFFFAOYSA-N,-3.163,229.16157,-16.15789,424.43009,5.3272,-968.69694,-0.13933,-0.07545,-968.71667,-0.13667,-0.07425,1275.603992619,-1325.71516,-0.17691,-0.12441
17393,17554,Fc1cccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,OHORRUPOQDPDFV-UHFFFAOYSA-N,-4.574,230.0743,-17.88414,426.49064,5.34411,-968.6931,-0.1445,-0.07641,-968.71517,-0.14108,-0.07559,1261.57193812,-2442.37693,-0.1768,-0.12886
17394,17555,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,OJBSUJKOYRBBPI-UHFFFAOYSA-N,-1.886,293.91881,-62.55327,521.42347,6.1232,-1325.65372,-0.17305,-0.11103,-1325.72363,-0.16969,-0.11581,2329.412672202,-1137.28853,-0.16489,-0.1075
17395,17556,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,OJFNPFGDEMFFFJ-UHFFFAOYSA-N,-4.554,234.17745,-15.42119,430.83972,5.3798,-1067.84615,-0.14451,-0.08509,-1067.86466,-0.14134,-0.08252,1421.459640019,-1167.00379,-0.14987,-0.08271
17396,17557,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,OKWAGVOOXNHAQR-UHFFFAOYSA-N,-1.828,294.25896,-48.95471,519.11009,6.10422,-1325.68793,-0.16913,-0.13155,-1325.73712,-0.17023,-0.12623,2251.561738432,-948.92075,-0.15683,-0.10401
17397,17558,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3O,OKZYFYONZUUCQT-UHFFFAOYSA-N,-2.617,259.40906,-47.72809,470.16101,5.7025,-903.87596,-0.11116,-0.04709,-903.92994,-0.12429,-0.05936,1538.149252925,-968.71839,-0.14437,-0.07145
17398,17559,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3,OLLRSQDINBBZRC-UHFFFAOYSA-N,-4.086,237.27529,-34.51777,434.57271,5.41044,-793.27668,-0.10353,-0.04148,-793.3172,-0.1156,-0.05335,1287.099007867,-948.88758,-0.1614,-0.10185
17399,17560,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC=C3,OLONFEXGIDSTRN-UHFFFAOYSA-N,-2.236,339.71277,-65.11856,605.17852,6.81056,-1702.46145,-0.19671,-0.14102,-1702.52682,-0.18541,-0.13456,3217.849533489,-903.89283,-0.11985,-0.0482
17400,17561,c1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3F,OMOHOQCFGXZGHP-UHFFFAOYSA-N,-4.766,310.6849,-62.42072,545.19002,6.31825,-1514.05118,-0.17965,-0.13225,-1514.11831,-0.17831,-0.1348,2821.326222351,-848.59789,-0.10592,-0.04096
17401,17562,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,ONDFNUMZUBVNDY-UHFFFAOYSA-N,-1.651,382.56629,-38.82795,633.35472,7.0418,-3689.17064,-0.21507,-0.15394,-3689.21524,-0.195,-0.13303,5256.38128374,-1166.9997,-0.14725,-0.08674
17402,17563,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,ONVVRCMOSGHMFR-UHFFFAOYSA-N,-1.451,310.93639,-62.39632,566.37957,6.49215,-1514.06003,-0.1837,-0.12092,-1514.12538,-0.18386,-0.12517,2820.731524541,-1325.70938,-0.17048,-0.12608
17403,17564,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,OOCPZZXTJZXVGI-UHFFFAOYSA-N,-2.378,262.21799,-48.51708,468.80534,5.69138,-959.16078,-0.10357,-0.04193,-959.21415,-0.11452,-0.05301,1707.129242735,-722.41602,-0.12131,-0.04905
17404,17565,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,OOJRMAZGQBSEMJ-UHFFFAOYSA-N,-4.721,237.62552,-15.55538,439.82163,5.45351,-1067.84609,-0.14835,-0.07639,-1067.86433,-0.14306,-0.07343,1382.328708082,-671.2538,-0.12741,-0.06278
17405,17566,c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,OPFGOAAWUDRWSP-UHFFFAOYSA-N,-2.713,365.17501,-50.29689,657.01347,7.23596,-3065.7569,-0.20574,-0.14417,-3065.81399,-0.18905,-0.12586,4091.80262439,-797.5689,-0.11946,-0.05471
17406,17567,Fc1c(F)cc(F)c(c12)C=C3C(N2)=CNC(F)=C3,OPLUJPJUEXJBDX-UHFFFAOYSA-N,-4.236,239.71094,-17.37743,439.11281,5.4477,-1166.98753,-0.15085,-0.08793,-1167.00888,-0.14438,-0.08416,1556.210820182,-2442.37392,-0.18165,-0.12408
17407,17568,c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,OQTQBVZREFCBGK-UHFFFAOYSA-N,-2.736,287.44802,-59.61373,528.42546,6.18067,-1325.66294,-0.17686,-0.12676,-1325.72749,-0.17292,-0.12493,2352.711348528,-947.87307,-0.12192,-0.06442
17408,17569,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3N,OQUIGRBQSQCZGP-UHFFFAOYSA-N,-3.553,243.6138,-45.79607,445.54059,5.50045,-1173.328,-0.12445,-0.05876,-1173.38006,-0.13184,-0.06569,1860.368357543,-1137.27497,-0.16135,-0.09294
17409,17570,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,OREAVIXRJZJTLC-UHFFFAOYSA-N,-3.373,221.67528,-29.62959,412.38959,5.22839,-682.68358,-0.10188,-0.04072,-682.71805,-0.11347,-0.05264,1023.702296729,-797.56357,-0.11979,-0.05969
17410,17571,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,OSLFRMFDYGFJPB-UHFFFAOYSA-N,-4.793,227.73919,-41.21878,425.26009,5.33401,-872.70844,-0.12094,-0.0517,-872.75551,-0.12906,-0.05991,1249.388409388,-968.70691,-0.14433,-0.07765
17411,17572,O=C(O)c1c(C(=O)O)ccc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,OSQMLJBQVAOMJF-UHFFFAOYSA-N,-1.678,321.89061,-38.95761,557.36333,6.41815,-2442.3508,-0.17625,-0.11792,-2442.3963,-0.16518,-0.11004,3120.266320586,-948.91842,-0.14542,-0.09032
17412,17573,c1ccc(O)c(c12)C=C3C(N2)=CNC(=C3)O,OTZQUAYHKQGEKW-UHFFFAOYSA-N,-3.181,284.01717,-32.46965,505.34261,5.99123,-1818.94138,-0.16148,-0.10671,-1818.97945,-0.14856,-0.10187,2179.304453232,-1067.86613,-0.14743,-0.07706
17413,17574,c1cccc(c12)C=C3C(N2)=C(F)NC=C3,OUFBSKQYVJVDCD-UHFFFAOYSA-N,-3.612,298.36734,-51.75831,529.72512,6.19133,-1325.67519,-0.16098,-0.12494,-1325.72783,-0.15831,-0.12381,2231.530572371,-959.18601,-0.10198,-0.04302
17414,17575,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC=C3,OVZRAQTZQVFRME-UHFFFAOYSA-N,-3.148,231.21239,-17.41557,429.99661,5.37288,-968.69822,-0.14356,-0.07085,-968.71931,-0.13936,-0.06956,1249.156593397,-737.99586,-0.10623,-0.04903
17415,17576,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,OWGGQGROCFWMTK-UHFFFAOYSA-N,-1.439,226.90973,-17.68538,418.62156,5.27953,-968.68783,-0.13967,-0.07996,-968.70951,-0.13896,-0.08014,1296.900563088,-738.00408,-0.11544,-0.04758
17416,17577,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,OWIZSDVOEMMAOO-UHFFFAOYSA-N,-2.892,331.04515,-73.51715,588.06186,6.67009,-1702.43382,-0.19086,-0.13581,-1702.50997,-0.18064,-0.1291,3323.373827096,-903.88825,-0.10972,-0.04284
17417,17578,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,OWSLOHOCADGGHS-UHFFFAOYSA-N,-2.24,355.95466,-46.52732,623.91321,6.96431,-3065.75657,-0.19891,-0.13511,-3065.81035,-0.18429,-0.12265,4130.138296654,-722.41224,-0.11537,-0.05003
17418,17579,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)NC=C3,OXXOYNIKPIGWLU-UHFFFAOYSA-N,-3.108,232.21828,-44.70128,431.11341,5.38205,-947.854,-0.12694,-0.06191,-947.90619,-0.13793,-0.07273,1413.208645634,-1067.86246,-0.15021,-0.08266
17419,17580,c1cc(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3F,OXYIEKKTFDZNAU-UHFFFAOYSA-N,-4.639,237.12589,-13.94942,438.62785,5.44372,-1067.85104,-0.14978,-0.0773,-1067.86699,-0.14533,-0.07515,1393.914640266,-682.70086,-0.11424,-0.05084
17420,17581,O=C(O)c1cccc(c12)C=C3C(N2)=CNC=C3C(=O)O,OYDBUQMBCJDNAH-UHFFFAOYSA-N,-2.968,239.76332,-37.22573,441.29722,5.46562,-793.27259,-0.10207,-0.04969,-793.31501,-0.11344,-0.06177,1278.377257378,-770.41104,-0.13175,-0.06498
17421,17582,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,OYKONAMCULGRJR-UHFFFAOYSA-N,-4.77,241.41067,-14.6206,442.32422,5.47405,-1166.99281,-0.15238,-0.08941,-1167.00995,-0.14638,-0.08544,1548.181739236,-1325.68292,-0.1594,-0.10278
17422,17583,Nc1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,OYLJUOLXMJCEQH-UHFFFAOYSA-N,-3.432,240.30086,-35.88237,442.87845,5.4786,-793.27988,-0.10621,-0.04168,-793.32107,-0.11622,-0.05202,1277.978714263,-1167.00925,-0.15025,-0.0813
17423,17584,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3,OZWICRVRKCQHEM-UHFFFAOYSA-N,-3.044,247.91912,-25.5101,449.48601,5.53283,-1195.51886,-0.13991,-0.07444,-1195.54835,-0.14021,-0.07775,1434.578125139,-2442.3736,-0.17653,-0.11614
17424,17585,Nc1ccc(N)c(c12)C=C3C(N2)=CNC(=C3)N,PAQINUZIOPDFOJ-UHFFFAOYSA-N,-3.14,247.26222,-35.33518,451.70636,5.55105,-848.57239,-0.10733,-0.04646,-848.61175,-0.119,-0.057,1424.223011874,-1325.70332,-0.17559,-0.12413
17425,17586,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC=C3N,PBIYFTBWJXCOSE-UHFFFAOYSA-N,-3.568,320.59298,-56.67728,558.31183,6.42594,-1514.07823,-0.17747,-0.13704,-1514.1348,-0.17387,-0.13531,2708.845022825,-1514.08901,-0.1671,-0.11946
17426,17587,c1c(O)c(O)cc(c12)C=C3C(N2)=CNC=C3,PDCFPMGSZALQEB-UHFFFAOYSA-N,-3.06,291.68306,-52.05311,505.27522,5.99068,-1325.67422,-0.1811,-0.11839,-1325.72864,-0.18032,-0.12163,2366.079096015,-848.58726,-0.10212,-0.04232
17427,17588,Fc1ccc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3F,PDDBEQMISLKLAU-UHFFFAOYSA-N,-4.815,313.32562,-65.65809,556.25646,6.40907,-1514.05667,-0.18027,-0.12705,-1514.12503,-0.17667,-0.1236,2795.0419442,-738.00622,-0.11177,-0.04002
17428,17589,Nc1ccc(N)c(c12)C=C3C(N2)=CNC=C3,PEAJIPQNGCULCS-UHFFFAOYSA-N,-3.202,226.25627,-41.21067,421.8155,5.30574,-872.70253,-0.12301,-0.05976,-872.75055,-0.12977,-0.06721,1268.334786575,-1067.86807,-0.14665,-0.07597
17429,17590,c1c(F)ccc(c12)C=C3C(N2)=C(F)NC=C3,PEAYLIRIXAOCBE-UHFFFAOYSA-N,-3.89,341.41854,-53.6894,596.37736,6.73833,-2442.3381,-0.17537,-0.12632,-2442.39953,-0.15994,-0.1134,2899.439417086,-4936.02031,-0.23588,-0.17222
17430,17591,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,PECJVUJMLVGRSZ-UHFFFAOYSA-N,-1.842,356.5949,-73.51746,666.71305,7.31556,-1890.85041,-0.19311,-0.13853,-1890.92291,-0.19134,-0.13732,3882.050633849,-722.414,-0.12774,-0.05704
17431,17592,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,PEJMCUXTHSDFIF-UHFFFAOYSA-N,-4.875,221.99259,-34.06064,416.13439,5.25912,-797.55128,-0.11932,-0.05672,-797.59085,-0.12685,-0.0637,1133.392107322,-793.29734,-0.11262,-0.04588
17432,17593,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,PEMNLVMFLVUDJP-UHFFFAOYSA-N,-1.29,222.14274,-36.46788,411.68261,5.22258,-872.7047,-0.11826,-0.05981,-872.74707,-0.12615,-0.0691,1302.531911439,-4312.609,-0.22133,-0.16252
17433,17594,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,PFEGVBQGFQRPEB-UHFFFAOYSA-N,-1.782,314.46598,-41.22626,547.91413,6.34061,-2442.33699,-0.17799,-0.11719,-2442.38684,-0.16343,-0.11284,3155.743008499,-968.71031,-0.13908,-0.07549
17434,17595,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3,PFGMRLJOMVWDDP-UHFFFAOYSA-N,-2.133,299.6358,-41.03265,536.34711,6.24568,-1818.9255,-0.16128,-0.1088,-1818.97266,-0.14964,-0.09996,2034.417782265,-968.7076,-0.1442,-0.07631
17435,17596,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC=C3N,PFOHJAPXRGRZOM-UHFFFAOYSA-N,-3.684,229.59782,-43.47207,425.05566,5.33233,-947.85959,-0.11612,-0.05574,-947.91081,-0.12887,-0.06623,1413.751205959,-1325.67536,-0.17247,-0.11084
17436,17597,c1c(N)cc(N)c(c12)C=C3C(N2)=CNC(=C3)N,PFUXYBGZYSXGBZ-UHFFFAOYSA-N,-3.17,230.42699,-45.86734,426.72169,5.34601,-947.86264,-0.11229,-0.04314,-947.91432,-0.12183,-0.05365,1400.59629332,-1067.86108,-0.14413,-0.08499
17437,17598,c1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,PFWBIBDBSNICBT-UHFFFAOYSA-N,-4.773,272.43133,-41.4855,487.98526,5.84878,-1137.2942,-0.15994,-0.11146,-1137.33639,-0.15949,-0.11545,1841.19347721,-1325.70985,-0.1686,-0.13087
17438,17599,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,PGFUQWDMFIZVIZ-UHFFFAOYSA-N,-0.72,252.51429,-41.72603,462.02507,5.63573,-848.58398,-0.11077,-0.04392,-848.631,-0.12391,-0.05661,1393.842136911,-903.89542,-0.11101,-0.04719
17439,17600,c1cccc(c12)C=C3C(N2)=C(O)NC(=C3)O,PGGNJEABNIGZHM-UHFFFAOYSA-N,-3.041,346.81077,-39.02389,592.61153,6.70743,-3065.76088,-0.20657,-0.13532,-3065.8054,-0.19319,-0.1226,4239.469498629,-793.29234,-0.10369,-0.04188
17440,17601,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC=C3,PGLXXPCWOJGMPX-UHFFFAOYSA-N,-3.454,344.09426,-38.87267,590.59432,6.69087,-3065.74007,-0.18598,-0.13894,-3065.78675,-0.17378,-0.13523,4284.228527163,-1702.49074,-0.19578,-0.14032
17441,17602,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,PGWWWOJJXULVJD-UHFFFAOYSA-N,-0.867,356.14607,-74.6633,628.58725,7.00267,-1890.84152,-0.20115,-0.14672,-1890.91467,-0.19243,-0.13859,3854.06283736,-1514.07658,-0.17895,-0.132
17442,17603,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC=C3,PHCWXHNRWIZFNL-UHFFFAOYSA-N,-4.204,308.18645,-68.141,539.2794,6.26974,-1514.02789,-0.18781,-0.12344,-1514.10212,-0.17666,-0.11723,2828.634346881,-3689.21003,-0.21381,-0.15266
17443,17604,c1cc(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3F,PHKKEUAXKSBNLU-UHFFFAOYSA-N,-4.506,250.11484,-44.01043,455.73008,5.58407,-948.87818,-0.15491,-0.09151,-948.93061,-0.15308,-0.09294,1458.748561356,-1514.0859,-0.18314,-0.12053
17444,17605,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,PHWCCEOQNYAEKJ-UHFFFAOYSA-N,-1.835,221.2105,-41.60368,413.1528,5.23465,-797.54618,-0.11465,-0.05642,-797.59455,-0.12589,-0.06683,1140.360799038,-959.17961,-0.10356,-0.0422
17445,17606,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,PICGFMQRFRQELC-UHFFFAOYSA-N,-4.606,323.24654,-35.2497,557.03345,6.41545,-2442.35148,-0.18359,-0.12356,-2442.39133,-0.16913,-0.1125,3042.974582141,-1067.86211,-0.148,-0.07631
17446,17607,O=C(O)c1c(C(=O)O)ccc(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,PILAAZRHVPRXHH-UHFFFAOYSA-N,-1.667,251.2867,-46.43217,460.85464,5.62613,-848.58093,-0.10824,-0.04169,-848.63412,-0.12132,-0.05379,1393.20308779,-3065.79043,-0.20474,-0.14352
17447,17608,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,PIYFJHSTYXPYFQ-UHFFFAOYSA-N,-3.587,221.31654,-39.82472,413.61155,5.23841,-797.55502,-0.11732,-0.04717,-797.59979,-0.12849,-0.05928,1140.424407614,-1167.0032,-0.15046,-0.0876
17448,17609,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC=C3,PJILHYJORDROQQ-UHFFFAOYSA-N,-3.357,380.37624,-55.72107,675.00328,7.3836,-3065.7448,-0.19981,-0.14082,-3065.80683,-0.18438,-0.12644,3944.255489616,-1325.68601,-0.17605,-0.12637
17449,17610,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,PJJFCBDTMYNLGX-UHFFFAOYSA-N,-1.962,231.47021,-45.74777,428.83008,5.36331,-947.85468,-0.12185,-0.05825,-947.90887,-0.13337,-0.06955,1401.475456103,-1173.34732,-0.12394,-0.05828
17450,17611,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,PJJXUUFUYHNAHE-UHFFFAOYSA-N,-1.829,289.61072,-39.74683,511.71071,6.04349,-1818.9185,-0.16407,-0.11059,-1818.96508,-0.15742,-0.10473,2180.258065735,-682.6959,-0.10223,-0.04111
17451,17612,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,PJQNCEVCYUTNPI-UHFFFAOYSA-N,-0.74,230.22139,-16.79775,427.79571,5.35482,-968.7019,-0.14245,-0.07762,-968.72213,-0.14064,-0.07636,1264.197753556,-872.72405,-0.12073,-0.05193
17452,17613,c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,PKNMDGXXCKYDGD-UHFFFAOYSA-N,-1.984,243.45448,-14.0944,447.28021,5.51473,-1166.98853,-0.15322,-0.08472,-1167.00494,-0.14643,-0.07967,1527.239786006,-2442.37726,-0.17556,-0.1173
17453,17614,Nc1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,PKNPCCZOLYBXSV-UHFFFAOYSA-N,-3.597,342.40344,-47.98764,597.41444,6.74684,-2442.34405,-0.17384,-0.12056,-2442.39735,-0.15978,-0.10788,2897.778709875,-1818.96208,-0.16124,-0.10648
17454,17615,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,PKRIQNCVXLKSDY-UHFFFAOYSA-N,-4.597,227.88414,-17.11149,420.87635,5.29803,-968.69296,-0.14077,-0.07774,-968.71393,-0.1387,-0.07722,1282.015065093,-1325.69708,-0.16069,-0.12473
17455,17616,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,PLEYZEFDPMLQBP-UHFFFAOYSA-N,-1.035,223.91931,-16.71103,416.84028,5.26491,-869.54687,-0.13722,-0.07345,-869.56691,-0.1373,-0.07379,1140.747224218,-968.71235,-0.14336,-0.07096
17456,17617,Fc1cc(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,PLYNSWXRSAVMPW-UHFFFAOYSA-N,-4.814,222.4353,-14.46007,413.02818,5.23363,-869.55045,-0.13614,-0.07453,-869.56744,-0.13753,-0.07608,1160.656307763,-968.70279,-0.13928,-0.07977
17457,17618,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,PLZILSTVIVBHKP-UHFFFAOYSA-N,-1.777,349.60612,-45.68387,607.10333,6.82636,-3065.74972,-0.20619,-0.14525,-3065.8033,-0.18974,-0.12729,4183.402398068,-1702.46325,-0.19016,-0.13495
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17516,17677,Nc1ccc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3,QQWNMDGRLKNZED-UHFFFAOYSA-N,-3.207,299.00498,-48.74872,530.75806,6.19981,-1325.69099,-0.16642,-0.11974,-1325.73876,-0.16523,-0.11915,2228.326245889,-3689.20161,-0.2015,-0.15265
17517,17678,c1ccc(N)c(c12)C=C3C(N2)=C(N)NC=C3,QQYLPZCBEAATEZ-UHFFFAOYSA-N,-3.037,270.62668,-49.83029,494.96971,5.9061,-1137.26803,-0.16231,-0.12071,-1137.3228,-0.16146,-0.11866,1881.846384977,-793.29896,-0.10745,-0.04308
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17522,17683,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,QTJZKOONJGITHF-UHFFFAOYSA-N,-1.401,212.24393,-16.76585,400.56791,5.13137,-671.24824,-0.13047,-0.05805,-671.26801,-0.13381,-0.06393,899.357177287,-682.70051,-0.11572,-0.04723
17523,17684,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3O,QTOLGZGEAFRAQD-UHFFFAOYSA-N,-2.96,237.35704,-29.26895,436.21783,5.42394,-793.27222,-0.10253,-0.04605,-793.30599,-0.11455,-0.05823,1295.478029152,-869.55301,-0.1356,-0.07497
17524,17685,c1ccc(O)c(c12)C=C3C(N2)=CNC(O)=C3O,QULWBMQYNIYQPI-UHFFFAOYSA-N,-3.219,268.00557,-51.96636,489.50954,5.86129,-1137.25541,-0.16413,-0.10069,-1137.31551,-0.16363,-0.10355,1940.957837105,-948.91781,-0.14286,-0.08513
17525,17686,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,QUZKLWMYVFMSIA-UHFFFAOYSA-N,-0.972,352.50289,-50.17016,591.69065,6.69987,-3065.74362,-0.20151,-0.14429,-3065.80441,-0.18343,-0.12454,4148.49902607,-1137.32737,-0.15514,-0.10411
17526,17687,c1c(N)c(N)cc(c12)C=C3C(N2)=CNC(N)=C3N,QVMJJLSNAYQHOQ-UHFFFAOYSA-N,-3.034,227.05573,-37.13224,423.50591,5.31961,-872.70257,-0.12893,-0.06402,-872.74532,-0.13793,-0.07263,1280.532683845,-671.25666,-0.12595,-0.06166
17527,17688,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,QWXMPKGXOGOERY-UHFFFAOYSA-N,-0.81,223.55191,-31.46697,416.87628,5.26521,-682.68642,-0.10977,-0.04522,-682.7238,-0.12125,-0.05646,1014.357242837,-872.72551,-0.11648,-0.04255
17528,17689,c1c(N)c(N)cc(c12)C=C3C(N2)=CNC(=C3)N,QXOVODPXHKYDJV-UHFFFAOYSA-N,-3.265,291.08293,-35.14493,515.08839,6.07121,-1818.93408,-0.16682,-0.10608,-1818.97358,-0.15971,-0.10096,2160.655393923,-793.30008,-0.10602,-0.04454
17529,17690,c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,QXSBMIACCLWSGV-UHFFFAOYSA-N,-1.732,235.59065,-14.54871,434.24927,5.40778,-1067.84561,-0.14418,-0.08196,-1067.86292,-0.14041,-0.07856,1409.212917404,-1167.00494,-0.15063,-0.08795
17530,17691,Nc1cccc(c12)C(N)=C3C(N2)=CNC(N)=C3N,QYFCSZGNFCBQTO-UHFFFAOYSA-N,-3.152,235.85819,-15.07828,435.15371,5.41521,-1067.84756,-0.14737,-0.08336,-1067.86561,-0.14398,-0.0805,1405.914176294,-770.40908,-0.13159,-0.06379
17531,17692,Nc1c(N)ccc(c12)C=C3C(N2)=CNC=C3,QZHVLBFLISEIIK-UHFFFAOYSA-N,-3.269,339.65018,-71.49873,592.87354,6.70958,-1702.46079,-0.17842,-0.12455,-1702.53329,-0.17775,-0.12913,3277.39707057,-1818.95609,-0.1686,-0.1032
17532,17693,c1ccc(F)c(c12)C(F)=C3C(N2)=CNC=C3F,QZZXUASHDWYFIB-UHFFFAOYSA-N,-4.086,256.79968,-43.93548,466.60424,5.67331,-903.87004,-0.10048,-0.0374,-903.92027,-0.11325,-0.04771,1550.060931951,-722.4091,-0.11595,-0.05052
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17535,17696,c1cccc(c12)C(F)=C3C(N2)=CNC=C3,RCCXONPWVCVTAG-UHFFFAOYSA-N,-3.556,250.78274,-35.20708,455.65896,5.58349,-948.90113,-0.14415,-0.09715,-948.93907,-0.15041,-0.10637,1464.806707709,-1514.10197,-0.18121,-0.13777
17536,17697,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC(=C3)O,RCNONHWIENSOOL-UHFFFAOYSA-N,-2.563,271.39101,-35.72128,486.63809,5.83773,-1137.29855,-0.18158,-0.12307,-1137.33444,-0.17453,-0.12435,1876.371793056,-793.29385,-0.10933,-0.04651
17537,17698,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CNC(=C3)N,RCWDMRFMOJIHNT-UHFFFAOYSA-N,-3.12,293.98404,-54.69228,527.4706,6.17283,-1325.68133,-0.17742,-0.12477,-1325.73827,-0.17398,-0.12172,2299.633545693,-848.59027,-0.10928,-0.04745
17538,17699,Fc1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3F,RDYROVVZIOSASI-UHFFFAOYSA-N,-4.854,221.84636,-28.679,413.35557,5.23631,-682.68979,-0.11507,-0.05035,-682.72342,-0.1248,-0.06063,1026.783999027,-872.72643,-0.12244,-0.04939
17539,17700,Fc1c(F)ccc(c12)C=C3C(N2)=CNC=C3,REIKCOAVCAUNOO-UHFFFAOYSA-N,-3.814,397.59153,-48.0501,651.72282,7.19254,-3689.16081,-0.21976,-0.15609,-3689.21551,-0.20201,-0.1391,5259.391694603,-848.58568,-0.10102,-0.04025
17540,17701,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,RENCXBMWXZDZPN-UHFFFAOYSA-N,-1.697,232.25263,-33.11739,430.50505,5.37706,-737.9833,-0.11172,-0.04362,-738.02124,-0.12221,-0.05422,1140.273710595,-3065.79026,-0.20854,-0.14591
17541,17702,c1c(O)ccc(c12)C(O)=C3C(N2)=CNC=C3,REPILDPBSALJOB-UHFFFAOYSA-N,-2.99,370.87127,-42.61048,641.46898,7.10839,-3065.75478,-0.2004,-0.14033,-3065.80182,-0.18409,-0.12512,3974.950507738,-647.25101,-0.12054,-0.05814
17542,17703,c1ccc(O)c(c12)C=C3C(N2)=C(O)NC=C3,REZUWJRVCVRLRM-UHFFFAOYSA-N,-3.233,360.78335,-49.93095,621.44331,6.94404,-3065.75845,-0.19912,-0.12704,-3065.81569,-0.18523,-0.11195,4122.268702269,-3065.77901,-0.20577,-0.1421
17543,17704,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)NC=C3,RFCDDISPTSWSSW-UHFFFAOYSA-N,-3.825,335.29386,-53.19989,581.87104,6.61928,-2442.3349,-0.18196,-0.12583,-2442.39755,-0.16747,-0.11189,2977.854454944,-1514.09309,-0.1899,-0.13547
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17545,17706,Nc1c(N)cc(N)c(c12)C=C3C(N2)=CNC=C3N,RFCLZDLJROJVLW-UHFFFAOYSA-N,-3.461,385.54014,-46.60675,641.22528,7.10639,-3689.17014,-0.21796,-0.15688,-3689.2264,-0.19342,-0.13452,5222.418151771,-1702.48909,-0.17964,-0.1315
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17550,17711,c1cccc(c12)C=C3C(N2)=CNC=C3O,RGCUHFQSVXWPGB-UHFFFAOYSA-N,-3.489,333.01234,-47.64429,577.24498,6.58132,-2442.34245,-0.18821,-0.12483,-2442.3966,-0.17546,-0.11206,3004.103214029,-3065.80172,-0.19716,-0.13499
17551,17712,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,RGERSFPLAWPCOV-UHFFFAOYSA-N,-0.95,314.77044,-40.9185,564.84295,6.47954,-2442.34969,-0.18693,-0.12028,-2442.39723,-0.17649,-0.10816,3158.845639862,-948.9134,-0.14951,-0.10444
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17557,17718,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,RHYJAJHAOLUSSU-UHFFFAOYSA-N,-3.564,267.18458,-44.7086,488.54126,5.85335,-1137.27926,-0.16791,-0.10738,-1137.32771,-0.16656,-0.10791,1902.328171705,-1325.71278,-0.1659,-0.11932
17558,17719,c1cc(O)cc(c12)C=C3C(N2)=CNC(=C3)O,RHZNHISWDCOJRN-UHFFFAOYSA-N,-2.854,225.74776,-15.74185,421.80433,5.30565,-869.55066,-0.13966,-0.06579,-869.56872,-0.13867,-0.06674,1125.881488456,-1137.28808,-0.16181,-0.12013
17559,17720,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,RIEZINZDRBQUFY-UHFFFAOYSA-N,-1.013,273.99247,-52.40458,491.89479,5.88087,-1137.26573,-0.14963,-0.09717,-1137.32446,-0.15008,-0.10293,1862.318758908,-4312.62271,-0.21961,-0.16171
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17563,17724,O=C(O)c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,RLVVQTKQSINUDP-UHFFFAOYSA-N,-1.767,221.46348,-34.82321,414.8104,5.24825,-797.54891,-0.12066,-0.05902,-797.59006,-0.13132,-0.06913,1155.175512017,-671.25768,-0.13046,-0.05842
17564,17725,c1cc(N)cc(c12)C=C3C(N2)=C(N)NC=C3N,RMBWBHSCYCTEKL-UHFFFAOYSA-N,-3.001,240.8905,-15.56121,441.21298,5.46493,-1166.98873,-0.1488,-0.08906,-1167.00743,-0.14296,-0.08395,1550.59917808,-793.28805,-0.10257,-0.04613
17565,17726,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC=C3N,RMJFNXDVMMOHHS-UHFFFAOYSA-N,-3.175,291.00209,-50.94338,533.29072,6.2206,-1325.66949,-0.18896,-0.13374,-1325.72378,-0.17842,-0.12695,2290.394697301,-1137.27463,-0.16376,-0.10038
17566,17727,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,RMUKHGZHVPCSNU-UHFFFAOYSA-N,-1.686,228.85189,-29.38179,422.57335,5.31196,-737.97886,-0.11128,-0.0535,-738.01251,-0.1204,-0.06325,1159.635200258,-3065.77749,-0.20063,-0.14359
17567,17728,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,RMYMIJYDWNCYRV-UHFFFAOYSA-N,-1.912,224.04555,-17.20841,418.40301,5.27774,-869.55278,-0.13869,-0.07704,-869.57351,-0.13793,-0.07698,1136.101234217,-872.71846,-0.12875,-0.06396
17568,17729,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,RNBPQQUHXYJBGG-UHFFFAOYSA-N,-0.838,273.53704,-38.44975,484.08249,5.81675,-1137.30349,-0.15865,-0.11455,-1137.34281,-0.16114,-0.12142,1864.751438137,-682.69945,-0.10992,-0.04529
17569,17730,c1c(F)c(F)cc(c12)C=C3C(N2)=CNC(F)=C3,RODPKGNSUFLNES-UHFFFAOYSA-N,-4.198,335.43911,-61.06178,604.92306,6.80847,-1702.46322,-0.20183,-0.1552,-1702.52336,-0.18947,-0.14438,3238.222405681,-1818.95439,-0.16636,-0.10588
17570,17731,c1c(N)cc(N)c(c12)C=C3C(N2)=CNC=C3N,ROLUYWBHUSXNEC-UHFFFAOYSA-N,-3.119,215.28776,-24.14396,405.02703,5.16796,-627.39116,-0.11332,-0.04487,-627.42059,-0.12307,-0.05488,898.614196077,-1067.8605,-0.14387,-0.08193
17571,17732,Oc1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,RPDATRXRLJUNFQ-UHFFFAOYSA-N,-2.762,227.48774,-38.37065,424.49492,5.32773,-872.70414,-0.12949,-0.05968,-872.74863,-0.1369,-0.06745,1263.41398506,-1067.86428,-0.14694,-0.083
17572,17733,c1cccc(c12)C=C3C(N2)=CNC(F)=C3,RQPPMPDCQKHFII-UHFFFAOYSA-N,-3.567,239.46289,-37.03054,437.29285,5.43276,-793.2794,-0.10759,-0.04527,-793.3221,-0.11853,-0.05636,1283.439938166,-1702.48923,-0.17809,-0.12441
17573,17734,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CNC=C3N,RSKZLQRQVRVNEE-UHFFFAOYSA-N,-3.197,215.288,-24.55405,404.97721,5.16755,-627.39039,-0.11454,-0.05112,-627.42002,-0.12394,-0.06078,898.264376872,-903.88964,-0.10034,-0.03775
17574,17735,c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,RSTFWJQUONTEPX-UHFFFAOYSA-N,-1.732,318.8988,-37.76345,571.49452,6.53413,-2442.34735,-0.19221,-0.13113,-2442.39049,-0.18037,-0.11833,3161.637898895,-793.2938,-0.1049,-0.04266
17575,17736,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,RSTLHUBPVUMLNC-UHFFFAOYSA-N,-0.973,215.93288,-33.90374,405.46471,5.17155,-722.39451,-0.1177,-0.05213,-722.43403,-0.12709,-0.06173,1015.036816611,-1067.84975,-0.14321,-0.08162
17576,17737,Oc1cccc(c12)C=C3C(N2)=C(O)NC(O)=C3O,RSWAVBRTCVUYNC-UHFFFAOYSA-N,-3.058,232.66216,-41.03537,428.29212,5.35889,-1023.01767,-0.12631,-0.06257,-1023.06455,-0.13247,-0.06989,1565.326295458,-948.91623,-0.14387,-0.09753
17577,17738,c1c(N)ccc(c12)C=C3C(N2)=CNC=C3N,RTDSSLTUQZUPCN-UHFFFAOYSA-N,-2.886,427.90025,-46.1445,735.92581,7.88358,-4312.56411,-0.22183,-0.16115,-4312.61634,-0.2,-0.14014,6395.718568173,-1137.31916,-0.18091,-0.12256
17578,17739,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,RTRKQKOAGBURBE-UHFFFAOYSA-N,-1.622,228.6698,-17.38281,422.93336,5.31492,-968.69367,-0.14037,-0.08197,-968.71479,-0.1384,-0.08076,1277.949181811,-1325.70331,-0.17664,-0.12434
17579,17740,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3,RUGGYKCNNAIHJG-UHFFFAOYSA-N,-4.635,293.82365,-49.61831,514.45624,6.06602,-1325.68557,-0.17166,-0.12944,-1325.73686,-0.16891,-0.12946,2295.824807837,-682.70251,-0.11524,-0.05076
17580,17741,Fc1c(F)cc(F)c(c12)C=C3C(N2)=C(F)NC=C3F,RVGXBHXGMMGQJJ-UHFFFAOYSA-N,-4.518,386.12063,-44.84515,672.15005,7.36018,-3689.15521,-0.20733,-0.1488,-3689.20846,-0.18459,-0.13003,5202.929324439,-3689.19971,-0.21838,-0.15476
17581,17742,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,RWDCHDRGIYVZMU-UHFFFAOYSA-N,-1.853,221.88756,-36.78413,415.27949,5.2521,-797.54336,-0.12228,-0.06368,-797.5867,-0.1309,-0.07189,1138.829378432,-737.99791,-0.11192,-0.04406
17582,17743,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,RWIAOTVKSUWPFE-UHFFFAOYSA-N,-3.413,316.17791,-63.11989,563.05705,6.46488,-1514.07788,-0.18794,-0.13115,-1514.14128,-0.18235,-0.12776,2744.867758344,-3065.78916,-0.19918,-0.13921
17583,17744,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=CNC=C3,RWNFWVSTTJXBLH-UHFFFAOYSA-N,-3.376,384.89698,-40.84025,656.20231,7.2293,-3689.17597,-0.21642,-0.15536,-3689.22174,-0.1992,-0.13727,5374.608670296,-3065.79228,-0.19804,-0.12594
17584,17745,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3F,RWOWWQRTICHTFV-UHFFFAOYSA-N,-4.546,224.14161,-18.08652,418.12409,5.27545,-869.5453,-0.13558,-0.06825,-869.56764,-0.1345,-0.06853,1137.054442405,-2442.36066,-0.18132,-0.12518
17585,17746,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,RWYPYIYXKIRTOT-UHFFFAOYSA-N,-3.25,312.95789,-28.39854,556.89549,6.41431,-2442.35777,-0.18176,-0.12252,-2442.38957,-0.16904,-0.11292,3163.422902675,-3689.19396,-0.21383,-0.15112
17586,17747,c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,RXSMIAGLHJOZJF-UHFFFAOYSA-N,-1.765,225.41974,-28.35344,423.85774,5.3225,-682.68896,-0.11222,-0.04357,-682.7224,-0.12198,-0.05414,1016.098075482,-3689.20843,-0.21678,-0.15568
17587,17748,O=C(O)c(c1)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,RYMNPJNBJOKBMT-UHFFFAOYSA-N,-1.804,396.31744,-51.46942,654.3523,7.21412,-3689.16591,-0.21412,-0.15206,-3689.22439,-0.1952,-0.13271,5220.545902676,-3065.78225,-0.20438,-0.14277
17588,17749,c1cccc(c12)C(N)=C3C(N2)=CNC(=C3)N,RZDUIRSAGQWKOL-UHFFFAOYSA-N,-3.017,222.56512,-36.58638,417.38225,5.26936,-797.55168,-0.12477,-0.0571,-797.59379,-0.13223,-0.0651,1129.045832334,-1137.32847,-0.15865,-0.11399
17589,17750,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,SAETWBHJTHOEQF-UHFFFAOYSA-N,-0.822,225.82509,-44.54989,419.55782,5.28721,-872.70035,-0.11286,-0.04929,-872.75271,-0.12655,-0.06254,1276.059582147,-1325.71638,-0.1677,-0.12383
17590,17751,Nc1c(N)c(N)cc(c12)C=C3C(N2)=CNC=C3,SBPWVPZGBQQLTH-UHFFFAOYSA-N,-3.338,289.2716,-45.05991,522.21232,6.12968,-1818.92733,-0.1691,-0.1037,-1818.9814,-0.16022,-0.09536,2149.573709686,-869.56473,-0.13525,-0.07048
17591,17752,O=S(=O)(O)c(c1)ccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,SDHNUHPCRCBNQO-UHFFFAOYSA-N,-1.085,313.9344,-53.7612,553.89501,6.38969,-1514.07135,-0.19856,-0.14502,-1514.12557,-0.18407,-0.13338,2736.739240383,-2442.36876,-0.18739,-0.1243
17592,17753,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,SDQNGPALEAOLMM-UHFFFAOYSA-N,-1.01,230.36566,-16.10571,427.08489,5.34899,-968.69266,-0.14422,-0.07285,-968.71188,-0.14104,-0.07208,1260.727281489,-2442.37544,-0.1863,-0.11961
17593,17754,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,SEBABOKGVDFMAE-UHFFFAOYSA-N,-1.457,229.42262,-14.88961,424.67131,5.32918,-968.70506,-0.14079,-0.08086,-968.72261,-0.13929,-0.07957,1276.921089469,-1325.69169,-0.1744,-0.12715
17594,17755,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,SEOOVZBMMAJHIZ-UHFFFAOYSA-N,-0.812,233.13465,-17.74166,428.49549,5.36056,-1067.84032,-0.1443,-0.08254,-1067.86233,-0.14065,-0.08056,1423.295856934,-1818.94799,-0.16735,-0.10683
17595,17756,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,SEUZBBWRWVQSOI-UHFFFAOYSA-N,-0.73,265.93012,-53.25839,477.05002,5.75904,-959.17056,-0.10798,-0.03895,-959.22878,-0.11958,-0.04899,1689.406283454,-3065.80047,-0.20113,-0.13861
17596,17757,c1cc(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,SEUZRDLDSHJFDS-UHFFFAOYSA-N,-1.07,243.02733,-38.95163,448.75544,5.52683,-793.28068,-0.11133,-0.04322,-793.32626,-0.12303,-0.05459,1259.858420727,-869.56065,-0.1381,-0.07625
17597,17758,c1cc(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,SFEGUHBWEWISLM-UHFFFAOYSA-N,-1.952,233.23211,-17.41069,428.41218,5.35988,-1067.83972,-0.14655,-0.08212,-1067.86102,-0.14273,-0.08077,1424.02401078,-3065.78743,-0.19948,-0.14037
17598,17759,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,SFGVYKVAIUDMDS-UHFFFAOYSA-N,-1.709,253.95106,-40.8235,465.18854,5.6617,-948.89415,-0.14909,-0.08826,-948.93948,-0.15026,-0.09362,1423.771017556,-1137.29817,-0.16745,-0.10684
17599,17760,c1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC=C3,SFIJYQOIIHFKQU-UHFFFAOYSA-N,-4.033,246.11363,-15.29069,448.52969,5.52498,-1266.13278,-0.15606,-0.0936,-1266.15105,-0.14855,-0.08836,1703.651064911,-869.56465,-0.13939,-0.06587
17600,17761,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3,SFIRJMCOSIVXGK-UHFFFAOYSA-N,-1.346,217.65477,-14.94121,407.32863,5.18685,-770.39849,-0.13279,-0.06873,-770.41588,-0.13589,-0.07156,1030.344989189,-1137.28484,-0.14936,-0.0974
17601,17762,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,SGEJNRURPILREK-UHFFFAOYSA-N,-1.266,355.8963,-45.69632,647.21805,7.15557,-3065.76295,-0.19472,-0.13408,-3065.81583,-0.17832,-0.11998,4117.732657941,-3689.19526,-0.20354,-0.15216
17602,17763,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,SGIGLNNWJMIWLN-UHFFFAOYSA-N,-1.944,212.19876,-18.46005,400.20024,5.12835,-671.24978,-0.12745,-0.06249,-671.27215,-0.13062,-0.06675,897.074712131,-4936.02155,-0.23835,-0.17636
17603,17764,c1cccc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(=C3)S(=O)(=O)O,SGVVLBFYEZABNO-UHFFFAOYSA-N,-1.327,213.41401,-23.78072,400.77593,5.13307,-627.39155,-0.11782,-0.05253,-627.42038,-0.12616,-0.06171,909.936515542,-722.40748,-0.11748,-0.05712
17604,17765,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,SGXWZNVFFOLJQM-UHFFFAOYSA-N,-0.973,216.90009,-18.11565,405.91832,5.17528,-770.40188,-0.13107,-0.06846,-770.42421,-0.13254,-0.0714,1023.26241515,-797.56379,-0.12063,-0.05923
17605,17766,Fc1cccc(c12)C=C3C(N2)=C(F)NC=C3F,SHNOBMGNCCLOOJ-UHFFFAOYSA-N,-4.16,243.08285,-15.52252,446.78854,5.51069,-1166.98852,-0.15305,-0.08346,-1167.00713,-0.14614,-0.07885,1525.985970136,-1167.00459,-0.14841,-0.08884
17606,17767,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,SIDAOCYGGSTRJU-UHFFFAOYSA-N,-1.133,273.9685,-41.97043,486.49095,5.83652,-1137.3059,-0.16372,-0.10754,-1137.34889,-0.16754,-0.11413,1853.949703726,-1325.69287,-0.18809,-0.13277
17607,17768,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,SIFDEAHHWFXHQV-UHFFFAOYSA-N,-1.714,239.64604,-15.21042,439.16061,5.44809,-1166.98692,-0.15192,-0.08784,-1167.00502,-0.14702,-0.08498,1567.444808894,-737.99283,-0.11147,-0.0537
17608,17769,c1c(F)ccc(c12)C=C3C(N2)=C(F)NC(F)=C3,SIHUNEUAJDTBAJ-UHFFFAOYSA-N,-4.144,230.40274,-41.56962,427.06902,5.34886,-947.8571,-0.11466,-0.05605,-947.90511,-0.12405,-0.06426,1415.814760255,-869.56587,-0.13845,-0.07689
17609,17770,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3,SIJXDOAZNDSGNB-UHFFFAOYSA-N,-2.487,317.10278,-61.63723,577.75585,6.58551,-1514.0641,-0.17816,-0.13015,-1514.12687,-0.1767,-0.12863,2758.448964657,-1137.32267,-0.1581,-0.11458
17610,17771,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,SIUXJQZMYKQOJN-UHFFFAOYSA-N,-0.716,294.58272,-38.67336,521.50263,6.12385,-1818.93523,-0.15819,-0.09435,-1818.97979,-0.15011,-0.0901,2149.126302832,-1702.4938,-0.20066,-0.15445
17611,17772,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,SJGINIRRMCXWTP-UHFFFAOYSA-N,-0.745,235.28947,-17.76077,433.90846,5.40499,-1067.84515,-0.14604,-0.07584,-1067.86704,-0.14063,-0.07366,1398.754099925,-627.40276,-0.11353,-0.04531
17612,17773,Oc1cccc(c12)C=C3C(N2)=CNC=C3O,SJPWDZBNSCXONE-UHFFFAOYSA-N,-3.14,248.2908,-42.231,450.00088,5.53705,-848.57594,-0.1064,-0.04369,-848.62423,-0.11737,-0.05472,1411.182866032,-872.71906,-0.12923,-0.05967
17613,17774,Oc1ccc(O)c(c12)C=C3C(N2)=C(O)NC=C3,SKOXMIOFHKORFM-UHFFFAOYSA-N,-3.04,241.22673,-38.57023,444.33895,5.49059,-793.28177,-0.11556,-0.0506,-793.3264,-0.12605,-0.06143,1274.961179222,-793.29534,-0.1076,-0.04565
17614,17775,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC=C3F,SLMBTJJKPACXPX-UHFFFAOYSA-N,-4.795,316.4854,-41.99879,556.30389,6.40946,-2442.35105,-0.18541,-0.12017,-2442.40066,-0.17598,-0.10957,3184.519808851,-627.40125,-0.11482,-0.05165
17615,17776,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,SLXQWGVMRWGODE-UHFFFAOYSA-N,-1.605,281.48177,-40.48377,508.44846,6.01672,-1137.30902,-0.16072,-0.1197,-1137.3483,-0.1609,-0.12073,1792.817562137,-2442.37316,-0.19143,-0.13055
17616,17777,c1cccc(c12)C(N)=C3C(N2)=CNC(N)=C3N,SMEOOCPUJKYQCK-UHFFFAOYSA-N,-2.873,235.28509,-43.53084,434.02798,5.40597,-1023.01391,-0.1238,-0.05603,-1023.06312,-0.13359,-0.0659,1560.000076001,-722.40701,-0.11771,-0.05227
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17723,17884,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,VDMVEZZWRKTOCE-UHFFFAOYSA-N,-2.023,239.96451,-32.40469,440.77292,5.46132,-793.27739,-0.11912,-0.05202,-793.31394,-0.12663,-0.06058,1289.343937462,-1098.19363,-0.12638,-0.05957
17724,17885,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)NC=C3O,VDNPGAVXZZFEQJ-UHFFFAOYSA-N,-2.587,251.51204,-43.87682,458.40531,5.60603,-848.57883,-0.11404,-0.04812,-848.63023,-0.12622,-0.05988,1395.322478552,-968.7089,-0.14055,-0.07509
17725,17886,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,VETQOTGPGDLWQF-UHFFFAOYSA-N,-2.696,365.97634,-48.15645,628.7442,7.00396,-3065.75549,-0.19794,-0.14024,-3065.80991,-0.1837,-0.12401,4102.524155711,-1067.86213,-0.14953,-0.08356
17726,17887,c1cc(O)c(O)c(c12)C=C3C(N2)=CNC=C3,VFDJJYQYNPNVPX-UHFFFAOYSA-N,-3.059,342.70183,-68.12393,604.07798,6.80153,-1702.46631,-0.1796,-0.13412,-1702.53462,-0.17884,-0.13117,3232.550223177,-1514.10733,-0.19922,-0.14475
17727,17888,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC(N)=C3N,VFIXJBWQPCRTHF-UHFFFAOYSA-N,-3.511,295.13635,-52.59792,520.09784,6.11232,-1325.69104,-0.17933,-0.12405,-1325.74485,-0.17506,-0.12107,2261.398408872,-3065.79233,-0.19853,-0.1292
17728,17889,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=CNC=C3O,VFQUXYKSIDHQGE-UHFFFAOYSA-N,-2.691,405.36528,-50.53724,692.27031,7.52531,-3689.16438,-0.21492,-0.15446,-3689.22081,-0.19402,-0.13451,5109.574545051,-1702.45118,-0.18954,-0.13293
17729,17890,c1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3O,VGBQZWNLPCXSEC-UHFFFAOYSA-N,-2.765,222.46795,-37.79844,412.59394,5.23006,-872.70811,-0.11869,-0.05398,-872.7522,-0.12547,-0.06228,1289.695686249,-869.56898,-0.13816,-0.06552
17730,17891,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,VGVKPQRXOOEOMR-UHFFFAOYSA-N,-1.094,231.05191,-30.59458,429.82892,5.37151,-760.49541,-0.13676,-0.08219,-760.5299,-0.13935,-0.09165,1082.998383763,-1067.85431,-0.14703,-0.08327
17731,17892,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,VHGJKQMRGMAPTH-UHFFFAOYSA-N,-0.807,223.51832,-17.4611,415.97125,5.25778,-869.54524,-0.14003,-0.07042,-869.56664,-0.13959,-0.07253,1143.078330721,-872.72154,-0.12499,-0.05549
17732,17893,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,VHKHLCIFXJQXBP-UHFFFAOYSA-N,-2.779,222.99596,-15.15455,415.27962,5.2521,-869.55567,-0.1391,-0.07004,-869.57357,-0.1389,-0.07251,1147.425319093,-872.72102,-0.12276,-0.05232
17733,17894,c1c(F)c(F)c(F)c(c12)C=C3C(N2)=C(F)NC=C3,VIJYTALJKUABAG-UHFFFAOYSA-N,-4.184,337.81606,-48.3685,588.36567,6.67258,-2442.34848,-0.18789,-0.11786,-2442.40381,-0.17405,-0.10562,2952.250685682,-797.56504,-0.12671,-0.06672
17734,17895,Fc1cc(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3F,VIQMSYFENMLAIE-UHFFFAOYSA-N,-4.932,295.62424,-34.48559,525.27598,6.15482,-1818.92899,-0.15717,-0.10563,-1818.96723,-0.15033,-0.09935,2106.86893635,-1067.86761,-0.14955,-0.08134
17735,17896,O=C(O)c(c1)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,VJLKYXLQMRVEKK-UHFFFAOYSA-N,-1.879,210.9121,-25.90258,398.45579,5.11403,-647.25048,-0.12306,-0.0497,-647.27917,-0.13004,-0.05885,900.896411495,-848.58813,-0.10242,-0.04422
17736,17897,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,VJUSAIGLDQUWCR-UHFFFAOYSA-N,-0.987,218.49164,-32.82807,406.88121,5.18318,-797.54728,-0.11466,-0.05751,-797.58554,-0.1253,-0.06846,1166.73452616,-793.30416,-0.117,-0.04603
17737,17898,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,VJZOTQVBTJGATD-UHFFFAOYSA-N,-1.872,224.30183,-34.88132,416.85037,5.26499,-872.70508,-0.11389,-0.05863,-872.74589,-0.12468,-0.06849,1289.41245624,-3065.79585,-0.20087,-0.13784
17738,17899,c1c(F)ccc(c12)C(F)=C3C(N2)=CNC(F)=C3,VKKXZMWYQDUWGL-UHFFFAOYSA-N,-4.151,243.76695,-42.4633,450.33963,5.53983,-793.28766,-0.10993,-0.0383,-793.33624,-0.12295,-0.05116,1254.276605446,-1890.88212,-0.19002,-0.14001
17739,17900,c1cc(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3F,VLEYRGOWVVQBKS-UHFFFAOYSA-N,-4.708,231.3708,-34.42314,427.63179,5.35348,-737.98218,-0.1121,-0.04696,-738.02263,-0.12349,-0.05794,1143.21369046,-4935.99225,-0.23545,-0.17222
17740,17901,c1c(O)ccc(c12)C(O)=C3C(N2)=CNC(O)=C3O,VLFFYWWAKWCIKS-UHFFFAOYSA-N,-3.052,250.03367,-29.79844,450.04109,5.53738,-948.91081,-0.14648,-0.09393,-948.94174,-0.15149,-0.10405,1486.796085106,-848.59215,-0.10199,-0.03713
17741,17902,c1c(O)ccc(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,VLIISLFGASAUKZ-UHFFFAOYSA-N,-2.935,241.43346,-46.92596,444.24685,5.48983,-1098.16455,-0.12606,-0.06281,-1098.22022,-0.13433,-0.06925,1685.968039352,-4935.99794,-0.23925,-0.17874
17742,17903,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,VLKOYRRUDWKOLT-UHFFFAOYSA-N,-3.248,231.79241,-47.5033,430.31955,5.37553,-947.85037,-0.11698,-0.0594,-947.90668,-0.13003,-0.0715,1411.326665312,-947.87562,-0.11652,-0.05973
17743,17904,Fc1cc(F)c(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,VLOXTLAVIUDYDG-UHFFFAOYSA-N,-4.584,400.29715,-53.90706,651.66277,7.19205,-3689.16165,-0.20791,-0.14992,-3689.22332,-0.19264,-0.13228,5253.753879979,-869.55888,-0.13906,-0.06708
17744,17905,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,VMHOGIJAPKFSBT-UHFFFAOYSA-N,-3.547,242.46807,-31.78416,441.96682,5.47112,-1195.50941,-0.15007,-0.08272,-1195.54855,-0.15019,-0.08094,1460.875388091,-797.56454,-0.12745,-0.06183
17745,17906,Nc1c(N)ccc(c12)C=C3C(N2)=C(N)NC(=C3)N,VMHONBIOBHHNJD-UHFFFAOYSA-N,-3.114,219.53482,-24.96735,407.77953,5.19055,-682.67987,-0.10935,-0.05406,-682.70921,-0.1184,-0.06419,1039.962258325,-1067.85606,-0.14282,-0.08009
17746,17907,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,VNJVTCPDIRUAQW-UHFFFAOYSA-N,-0.974,226.58962,-38.98036,422.13257,5.30834,-872.70212,-0.1202,-0.05687,-872.74745,-0.13124,-0.06703,1276.705452265,-797.56552,-0.11324,-0.04934
17747,17908,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,VNLPWACNSISSKC-UHFFFAOYSA-N,-1.771,242.74026,-40.47538,447.75796,5.51865,-793.27992,-0.10368,-0.04177,-793.3264,-0.11567,-0.05398,1256.752340139,-737.9963,-0.10928,-0.05152
17748,17909,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,VNMOGBGAVRAXDB-UHFFFAOYSA-N,-0.778,290.6587,-49.66483,531.9863,6.20989,-1325.69031,-0.171,-0.11583,-1325.74049,-0.1744,-0.12183,2345.973935731,-869.56617,-0.13722,-0.07136
17749,17910,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,VNPKDEWMMLMIIF-UHFFFAOYSA-N,-3.371,233.47705,-34.49452,433.07153,5.39812,-737.98826,-0.11709,-0.04359,-738.02753,-0.12854,-0.0549,1131.662570906,-3689.21193,-0.21197,-0.15431
17750,17911,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,VNUNSTVNDMQGQJ-UHFFFAOYSA-N,-0.72,255.8358,-42.30928,464.75586,5.65814,-903.86854,-0.10487,-0.0406,-903.91584,-0.11741,-0.0516,1553.693588857,-738.00499,-0.1157,-0.04706
17751,17912,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3O,VOBRHUGSLCRJTJ-UHFFFAOYSA-N,-2.766,224.25946,-15.13936,417.57311,5.27093,-869.54687,-0.13683,-0.07045,-869.56452,-0.1371,-0.07064,1145.565343568,-2442.37035,-0.17621,-0.12498
17752,17913,c1c(F)ccc(c12)C=C3C(N2)=CNC(F)=C3F,VORAMSKMGZHAPQ-UHFFFAOYSA-N,-4.158,219.29296,-17.63034,412.53535,5.22958,-770.40256,-0.13535,-0.06532,-770.42356,-0.1353,-0.06787,1001.235392003,-797.56107,-0.11405,-0.05275
17753,17914,c1cccc(c12)C(O)=C3C(N2)=CNC(O)=C3O,VPQYWXZEKGVWOB-UHFFFAOYSA-N,-3.185,336.90429,-51.57713,586.33974,6.65596,-2442.34903,-0.17572,-0.10904,-2442.40844,-0.16346,-0.09831,2974.490184973,-722.41496,-0.11649,-0.04865
17754,17915,c1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3,VPVJSJHECRFGMF-UHFFFAOYSA-N,-4.591,231.3802,-18.29162,429.96642,5.37263,-968.69354,-0.1432,-0.07341,-968.71564,-0.13891,-0.07148,1245.967918442,-872.71885,-0.12518,-0.06343
17755,17916,Oc1c(O)ccc(c12)C(O)=C3C(N2)=CNC=C3,VQGABBUELZFWKV-UHFFFAOYSA-N,-3.21,327.05316,-41.19772,568.88307,6.51269,-2442.34156,-0.17739,-0.12272,-2442.38995,-0.16159,-0.10844,2977.712685233,-869.56005,-0.13795,-0.07252
17756,17917,Nc1cccc(c12)C(N)=C3C(N2)=C(N)NC=C3,VQXRSCBDBBPXSE-UHFFFAOYSA-N,-2.996,234.88471,-15.89982,432.73437,5.39535,-1067.85098,-0.14676,-0.07651,-1067.87015,-0.14226,-0.07503,1406.069640646,-682.70134,-0.11933,-0.05313
17757,17918,c1c(F)cc(F)c(c12)C=C3C(N2)=CNC=C3F,VRIBZDRHSLPWRP-UHFFFAOYSA-N,-3.821,415.70988,-44.3254,691.33236,7.51761,-4312.57563,-0.22813,-0.16545,-4312.62621,-0.20802,-0.14727,6595.160696018,-738.00053,-0.10894,-0.0479
17758,17919,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,VRNZFMJEETVIQQ-UHFFFAOYSA-N,-0.694,230.73589,-35.91948,426.31955,5.34271,-737.98426,-0.11014,-0.04991,-738.02605,-0.12105,-0.06039,1143.913145327,-948.93219,-0.15806,-0.09393
17759,17920,c1cc(N)c(N)c(c12)C=C3C(N2)=CNC(=C3)N,VSELYYZPNJPTDZ-UHFFFAOYSA-N,-3.166,217.47628,-16.25636,406.9995,5.18415,-770.39228,-0.13293,-0.07011,-770.41157,-0.13587,-0.07309,1027.867554142,-2442.3642,-0.18849,-0.12363
17760,17921,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC=C3,VTAICQIYLUMMGC-UHFFFAOYSA-N,-1.41,324.54415,-61.0127,569.86578,6.52076,-1514.07831,-0.17013,-0.12874,-1514.13869,-0.16914,-0.12856,2682.736747531,-3065.78961,-0.19951,-0.13891
17761,17922,c1c(O)c(O)cc(c12)C=C3C(N2)=CNC=C3O,VUKLOPFPHLBTTN-UHFFFAOYSA-N,-3.096,298.35062,-53.09895,528.58761,6.182,-1325.68074,-0.16118,-0.12089,-1325.73517,-0.16085,-0.11939,2230.839120932,-903.89453,-0.11949,-0.04499
17762,17923,Oc1c(O)ccc(c12)C=C3C(N2)=CNC=C3,VUTLMYVSYPXXNH-UHFFFAOYSA-N,-3.05,223.91595,-17.18195,417.69958,5.27196,-869.55533,-0.13895,-0.07116,-869.57615,-0.1374,-0.07252,1134.320585001,-760.50327,-0.13186,-0.09897
17763,17924,c1cc(O)cc(c12)C(O)=C3C(N2)=CNC(O)=C3O,VVCFUKYHCALLEQ-UHFFFAOYSA-N,-3.15,245.77405,-37.2284,448.37553,5.52371,-848.57251,-0.10512,-0.04463,-848.61451,-0.11612,-0.0558,1416.888946087,-848.5897,-0.09886,-0.03808
17764,17925,Fc1c(F)ccc(c12)C=C3C(N2)=CNC=C3F,VVMPOWPKBSBMGW-UHFFFAOYSA-N,-3.916,415.78934,-45.46276,680.2183,7.4264,-4312.56974,-0.22766,-0.16544,-4312.62232,-0.20715,-0.14267,6609.770360889,-793.29477,-0.11879,-0.05205
17765,17926,Nc1cccc(c12)C=C3C(N2)=C(N)NC=C3,VXOZRJMNUIVVEZ-UHFFFAOYSA-N,-3.03,381.83505,-49.10446,639.73564,7.09417,-3689.16576,-0.21854,-0.15141,-3689.22413,-0.20015,-0.13276,5413.74874726,-848.59711,-0.11404,-0.04852
17766,17927,c1cc(N)cc(c12)C(N)=C3C(N2)=CNC(=C3)N,VXZUKXXVYHDVIO-UHFFFAOYSA-N,-3.004,226.5705,-18.00263,418.16285,5.27577,-968.69292,-0.14046,-0.08134,-968.71521,-0.13927,-0.08142,1296.247897829,-3065.78996,-0.19688,-0.13925
17767,17928,c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,VZFXILPMXCOWJN-UHFFFAOYSA-N,-2.555,229.58446,-33.8311,424.02413,5.32387,-737.98229,-0.10684,-0.04448,-738.02147,-0.11817,-0.05551,1153.419282747,-1702.49476,-0.17901,-0.13359
17768,17929,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,VZRSIAKIBADWMK-UHFFFAOYSA-N,-1.402,232.8513,-41.51396,428.36798,5.35952,-1023.0183,-0.12612,-0.05555,-1023.06578,-0.13323,-0.06355,1563.364441523,-1325.71403,-0.17865,-0.12354
17769,17930,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,VZZZYGBNISAPQW-UHFFFAOYSA-N,-1.024,257.7509,-38.66443,472.63815,5.72283,-948.89138,-0.14503,-0.11217,-948.93229,-0.1451,-0.11383,1392.555348563,-3689.20344,-0.21361,-0.15322
17770,17931,Nc1c(N)ccc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,WAPZEYXSTOIIBH-UHFFFAOYSA-N,-3.33,226.56834,-45.1161,421.64705,5.30436,-872.70872,-0.11538,-0.04618,-872.75988,-0.12702,-0.05867,1262.581034478,-872.72291,-0.11855,-0.05403
17771,17932,c1cccc(c12)C=C3C(N2)=CNC(=C3)C(=O)O,WAUPVDJAKCJZFO-UHFFFAOYSA-N,-3.431,354.551,-46.62565,602.99292,6.79263,-3065.74916,-0.20542,-0.14412,-3065.80437,-0.18621,-0.12582,4099.326089527,-760.50797,-0.13658,-0.08264
17772,17933,c1c(N)cc(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3N,WBOOQEHKWXFKAD-UHFFFAOYSA-N,-3.453,218.02231,-18.69262,408.88118,5.19959,-770.39895,-0.13278,-0.06648,-770.42163,-0.13409,-0.06882,1011.977264951,-869.55875,-0.13978,-0.07042
17773,17934,c1cccc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,WBPRBTAMYNKVJE-UHFFFAOYSA-N,-2.833,361.75022,-48.0049,625.42926,6.97676,-3065.75035,-0.19592,-0.14429,-3065.80685,-0.17524,-0.12355,4002.536763815,-869.56853,-0.13913,-0.07025
17774,17935,Nc1cc(N)cc(c12)C=C3C(N2)=C(N)NC(N)=C3N,WCPVBSIWFPPLJU-UHFFFAOYSA-N,-3.404,227.03187,-41.07532,423.108,5.31635,-872.70049,-0.11879,-0.05882,-872.74806,-0.12802,-0.06739,1259.726410371,-2442.37491,-0.1871,-0.11742
17775,17936,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,WCZJINFGCOLWBW-UHFFFAOYSA-N,-0.825,327.45551,-39.53755,578.34444,6.59034,-2442.33939,-0.17897,-0.12819,-2442.38604,-0.16335,-0.11481,2980.051790741,-1818.94951,-0.15679,-0.1054
17776,17937,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,WEAFZQOZDREYKI-UHFFFAOYSA-N,-1.775,224.29515,-42.59228,416.26906,5.26022,-872.69944,-0.112,-0.05729,-872.74909,-0.12321,-0.06867,1284.324586711,-647.26065,-0.12302,-0.05009
17777,17938,O=C(O)c(c1)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,WECPCKRFRKJPNI-UHFFFAOYSA-N,-1.664,292.0236,-49.3981,515.21051,6.07221,-1325.6774,-0.16706,-0.11911,-1325.72768,-0.16348,-0.12153,2265.556357504,-797.56119,-0.11476,-0.0577
17778,17939,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,WEMFBUCJEXWNIQ-UHFFFAOYSA-N,-0.739,236.17334,-15.35824,436.14502,5.42334,-1067.85016,-0.14713,-0.07786,-1067.86854,-0.14169,-0.07536,1394.195975993,-872.72055,-0.11393,-0.05883
17779,17940,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC=C3O,WFOJLOHXXYBKKK-UHFFFAOYSA-N,-2.821,229.4457,-17.30511,425.31589,5.33447,-968.6996,-0.1425,-0.08089,-968.72091,-0.14008,-0.07946,1270.993252052,-793.30475,-0.10986,-0.03861
17780,17941,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CNC=C3,WGDRXARHUPVARR-UHFFFAOYSA-N,-3.477,220.20829,-39.75408,411.48062,5.22093,-797.55256,-0.11934,-0.04522,-797.59721,-0.12728,-0.05547,1137.009261521,-737.99709,-0.11215,-0.04705
17781,17942,c1ccc(F)c(c12)C=C3C(N2)=CNC(F)=C3F,WGFNQEIMSCZUPI-UHFFFAOYSA-N,-4.162,224.47436,-15.23997,418.82563,5.2812,-869.55145,-0.14046,-0.06924,-869.56913,-0.1405,-0.07137,1138.628503879,-948.92654,-0.14642,-0.09431
17782,17943,Fc1cccc(c12)C(F)=C3C(N2)=CNC(F)=C3,WGPNINDKMWUYNQ-UHFFFAOYSA-N,-4.045,289.62246,-38.72518,519.97684,6.11133,-1818.93298,-0.15789,-0.10025,-1818.97785,-0.15311,-0.09846,2183.160733533,-1098.18343,-0.12561,-0.0624
17783,17944,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,WHQVDWQGDAGWQN-UHFFFAOYSA-N,-1.459,266.37252,-48.23659,486.66033,5.83791,-959.17359,-0.12032,-0.04301,-959.22643,-0.13104,-0.05199,1689.61109568,-947.86637,-0.11713,-0.05977
17784,17945,O=S(=O)(O)c1cccc(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,WIIGDJCNCHIHDB-UHFFFAOYSA-N,-1.93,251.94026,-31.73113,461.32497,5.62999,-1195.51531,-0.14363,-0.07812,-1195.55331,-0.13927,-0.07783,1375.309155807,-3689.20042,-0.20678,-0.14886
17785,17946,c1cccc(c12)C=C3C(N2)=CNC(=C3)O,WIYNFLAUFIRQQL-UHFFFAOYSA-N,-3.221,252.08692,-44.39921,462.23675,5.63747,-848.57907,-0.10666,-0.04182,-848.62988,-0.11885,-0.0537,1382.309864264,-1195.52328,-0.14998,-0.08248
17786,17947,Oc1cccc(c12)C(O)=C3C(N2)=CNC=C3O,WJKCWITUPXEWDW-UHFFFAOYSA-N,-3.226,337.76812,-72.54294,611.55087,6.86286,-1702.45704,-0.18367,-0.12749,-1702.53028,-0.18239,-0.12835,3293.582702716,-682.69166,-0.10956,-0.05424
17787,17948,c1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,WJORGPJOJKNFCZ-UHFFFAOYSA-N,-2.72,227.58085,-39.0383,424.84912,5.33064,-872.70041,-0.12865,-0.06579,-872.74599,-0.13591,-0.07324,1262.75641174,-872.71736,-0.12023,-0.05696
17788,17949,c1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,WKPSXQSANHNPSJ-UHFFFAOYSA-N,-3.074,240.83295,-38.42802,442.44291,5.47503,-793.28041,-0.11437,-0.04564,-793.3247,-0.12582,-0.05656,1262.684327768,-793.29719,-0.10361,-0.04169
17789,17950,Nc1c(N)ccc(c12)C=C3C(N2)=CNC=C3N,WMCVYANJCRZBJF-UHFFFAOYSA-N,-3.002,216.90246,-18.12551,405.64903,5.17307,-770.40252,-0.13031,-0.06338,-770.42462,-0.13209,-0.06663,1022.212201458,-1325.71179,-0.1706,-0.11562
17790,17951,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3,WMFZSRSFMKFFGV-UHFFFAOYSA-N,-2.926,229.01688,-26.7732,423.42368,5.31894,-737.98111,-0.10525,-0.04731,-738.01236,-0.11668,-0.05864,1164.212649427,-738.004,-0.11726,-0.04427
17791,17952,Oc1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)NC(O)=C3O,WMHLTXOSEGRMMF-UHFFFAOYSA-N,-2.923,224.60989,-17.55036,419.54952,5.28715,-869.55103,-0.14013,-0.06968,-869.57223,-0.1383,-0.07073,1128.12443567,-903.88813,-0.10497,-0.04103
17792,17953,Oc1cc(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3O,WMUKJNQTTCRVFO-UHFFFAOYSA-N,-2.614,247.32796,-30.61388,451.75925,5.55148,-1195.51208,-0.14503,-0.07676,-1195.54913,-0.14373,-0.07505,1426.970651494,-869.56026,-0.13667,-0.07058
17793,17954,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(=C3)S(=O)(=O)O,WMUSDLMRYWLMBV-UHFFFAOYSA-N,-0.761,258.88382,-49.3062,468.92048,5.69232,-903.876,-0.11312,-0.0443,-903.93215,-0.1259,-0.05608,1538.786615358,-770.41424,-0.13529,-0.06557
17794,17955,c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3,WNMCCAHEARZTLB-UHFFFAOYSA-N,-2.881,248.05776,-43.2317,453.17171,5.56308,-848.57222,-0.10319,-0.04736,-848.62053,-0.11629,-0.05972,1407.095242742,-2442.37398,-0.17529,-0.10859
17795,17956,c1cccc(c12)C(N)=C3C(N2)=CNC=C3N,WNNXFFPTYQLPQL-UHFFFAOYSA-N,-3.034,251.82062,-43.87937,458.59126,5.60755,-848.583,-0.1157,-0.04155,-848.63264,-0.12793,-0.05244,1388.714090471,-968.70753,-0.14308,-0.07349
17796,17957,Oc1c(O)ccc(c12)C=C3C(N2)=C(O)NC=C3O,WPFFHFPEOZVICG-UHFFFAOYSA-N,-2.811,273.39408,-43.47056,491.97055,5.88149,-1137.28157,-0.1774,-0.12701,-1137.3284,-0.16571,-0.12421,1808.147677551,-2442.36836,-0.17681,-0.1222
17797,17958,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC=C3N,WQRBDFZDFWCRDV-UHFFFAOYSA-N,-3.103,351.21999,-46.38436,598.8943,6.75899,-3065.74952,-0.19569,-0.13351,-3065.80573,-0.17695,-0.1222,4160.260439771,-1067.86619,-0.14649,-0.07639
17798,17959,O=C(O)c1cccc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,WQTHQDPRBKHXSU-UHFFFAOYSA-N,-1.723,215.42451,-23.96135,405.62071,5.17283,-627.39431,-0.12343,-0.0519,-627.42202,-0.13194,-0.0613,900.241575261,-4312.61973,-0.22655,-0.16407
17799,17960,Nc1c(N)ccc(c12)C=C3C(N2)=CNC(=C3)N,WSBOHLXDBSQFPD-UHFFFAOYSA-N,-3.18,232.60561,-43.35399,432.99497,5.39749,-947.86208,-0.11887,-0.04964,-947.9116,-0.12886,-0.05913,1392.491115042,-737.99791,-0.11019,-0.04986
17800,17961,Nc1c(N)cc(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,WSNFTPURPBAGGT-UHFFFAOYSA-N,-3.513,273.31649,-43.35781,491.79039,5.88001,-1137.28264,-0.17817,-0.12714,-1137.32866,-0.16623,-0.12264,1804.802063601,-770.40398,-0.13276,-0.07014
17801,17962,Fc1c(F)ccc(c12)C=C3C(N2)=C(F)NC=C3,WSPAKTRUIQHJGD-UHFFFAOYSA-N,-3.867,231.53261,-15.80822,430.53415,5.37729,-968.6981,-0.14382,-0.07222,-968.71678,-0.13964,-0.07057,1250.283958833,-1514.10407,-0.1696,-0.1284
17802,17963,c1cc(F)cc(c12)C=C3C(N2)=CNC(F)=C3,WSQVBTHDSJRGAS-UHFFFAOYSA-N,-3.962,245.76575,-16.73272,447.61861,5.5175,-1266.1263,-0.15403,-0.08835,-1266.14704,-0.14559,-0.08292,1699.014371647,-1325.7031,-0.16052,-0.12016
17803,17964,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,WSRBVHXMOQIIOY-UHFFFAOYSA-N,-1.361,222.57035,-16.29633,413.54993,5.23791,-869.54933,-0.13509,-0.06929,-869.56905,-0.13506,-0.07072,1151.689394507,-869.56823,-0.13876,-0.07126
17804,17965,c1c(F)c(F)cc(c12)C=C3C(N2)=CNC(F)=C3F,WSZASXWWIMLLHH-UHFFFAOYSA-N,-4.528,231.66289,-44.86584,429.68207,5.3703,-947.85362,-0.11778,-0.05553,-947.90685,-0.12854,-0.06661,1401.169153156,-848.58994,-0.10528,-0.04496
17805,17966,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,WTGWFZVBYWSLOY-UHFFFAOYSA-N,-1.438,296.59325,-47.71253,525.50153,6.15667,-1325.68831,-0.18159,-0.133,-1325.73616,-0.1707,-0.12943,2227.499693916,-4312.61367,-0.22623,-0.16371
17806,17967,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3,WUFPJJXMFHBRIC-UHFFFAOYSA-N,-4.583,264.77977,-47.1166,478.51129,5.77103,-959.16686,-0.10089,-0.03907,-959.22024,-0.11267,-0.04901,1690.516318277,-3689.20381,-0.2173,-0.15013
17807,17968,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,WUWISWBMYYJDPU-UHFFFAOYSA-N,-0.877,376.05896,-54.07015,619.90067,6.93138,-3689.15756,-0.21329,-0.14741,-3689.22193,-0.19781,-0.13115,5458.645820939,-968.70748,-0.14018,-0.08113
17808,17969,c1cc(N)c(N)c(c12)C=C3C(N2)=CNC=C3N,WUXATADNULDJLV-UHFFFAOYSA-N,-3.011,222.73206,-31.49895,413.20518,5.23508,-872.70512,-0.12509,-0.06519,-872.74338,-0.1308,-0.07212,1303.177738331,-737.99611,-0.10702,-0.04479
17809,17970,c1cccc(c12)C=C3C(N2)=C(F)NC=C3F,WUXVFONVSLAWLO-UHFFFAOYSA-N,-4.124,232.91484,-32.02782,431.91188,5.3886,-737.98407,-0.1189,-0.05282,-738.0213,-0.1278,-0.06247,1148.345483972,-1023.03648,-0.12582,-0.05531
17810,17971,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,WVVPEKWQWKKPNO-UHFFFAOYSA-N,-1.904,232.61581,-39.40658,428.37855,5.3596,-1023.02101,-0.12633,-0.05725,-1023.06604,-0.13114,-0.0635,1556.529734206,-948.90804,-0.14476,-0.11192
17811,17972,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,WWGKPRLIEZQDON-UHFFFAOYSA-N,-1.856,225.49791,-39.4578,419.66906,5.28813,-872.70284,-0.1172,-0.05791,-872.74815,-0.12458,-0.06495,1271.418672,-872.72356,-0.11599,-0.05352
17812,17973,c1cc(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3,WWHTVZDVVZPXPR-UHFFFAOYSA-N,-4.148,234.30293,-15.59533,430.81759,5.37962,-1067.84143,-0.14482,-0.08302,-1067.86006,-0.14143,-0.08043,1418.216032839,-3065.78248,-0.20454,-0.14314
17813,17974,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC(N)=C3N,WWTOBXPEZWCIKH-UHFFFAOYSA-N,-3.502,224.4579,-29.41192,418.81731,5.28114,-682.68806,-0.11171,-0.04869,-682.72296,-0.12288,-0.05973,1017.925808995,-770.41044,-0.13279,-0.06665
17814,17975,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,WYAUGWFNDJQIBB-UHFFFAOYSA-N,-0.819,248.33077,-38.03424,453.78536,5.56811,-848.57715,-0.10682,-0.04331,-848.62098,-0.11565,-0.05214,1410.089822882,-3065.78409,-0.19513,-0.14338
17815,17976,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,WYRXYOKMGYQXAK-UHFFFAOYSA-N,-0.787,326.35562,-40.55683,584.332,6.63948,-2442.3483,-0.18205,-0.1158,-2442.3949,-0.16748,-0.10573,3071.257844998,-872.71503,-0.11875,-0.05907
17816,17977,Fc1ccc(F)c(c12)C(F)=C3C(N2)=CNC=C3F,WYZIOSFJRYSQAB-UHFFFAOYSA-N,-4.253,317.76884,-67.86043,553.32158,6.38498,-1514.05565,-0.16422,-0.11171,-1514.12732,-0.16597,-0.11759,2777.324769867,-2442.36609,-0.17837,-0.12762
17817,17978,Nc1c(N)ccc(c12)C(N)=C3C(N2)=CNC=C3,WYZPWLPGPLYCMB-UHFFFAOYSA-N,-3.068,254.43938,-36.71515,465.25916,5.66227,-948.88709,-0.14154,-0.108,-948.92682,-0.14436,-0.11228,1426.158984959,-872.71355,-0.11203,-0.05736
17818,17979,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,WZCKPRJJPXTZCR-UHFFFAOYSA-N,-2.966,215.81878,-26.57659,405.09674,5.16853,-722.39624,-0.12986,-0.06226,-722.42756,-0.13657,-0.06966,1024.322219032,-1325.69924,-0.16662,-0.11879
17819,17980,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CNC(=C3)C(=O)O,WZNVQAWLALLOGX-UHFFFAOYSA-N,-2.84,312.27866,-59.74859,543.52773,6.30461,-1514.06732,-0.18317,-0.1269,-1514.12919,-0.18448,-0.13186,2839.2650719,-1067.86521,-0.14688,-0.07789
17820,17981,Oc1cc(O)c(O)c(c12)C=C3C(N2)=CNC(=C3)O,XAHCQJSLRNJJOX-UHFFFAOYSA-N,-2.58,233.41612,-18.14762,428.87445,5.36367,-1067.83622,-0.14395,-0.08568,-1067.85858,-0.14033,-0.08311,1422.553075583,-968.71377,-0.14219,-0.08064
17821,17982,O=S(=O)(O)c(c1)ccc(c12)C(S(=O)(=O)O)=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,XAHORVZATUIJSQ-UHFFFAOYSA-N,-1.067,242.71496,-39.61593,447.99648,5.5206,-793.28641,-0.11406,-0.04512,-793.33142,-0.12509,-0.05676,1258.042930513,-797.56697,-0.11925,-0.04539
17822,17983,c1c(F)ccc(c12)C=C3C(N2)=CNC=C3F,XANCIYCJGYIJSK-UHFFFAOYSA-N,-3.972,376.73507,-83.9373,705.84202,7.63669,-2079.2258,-0.19857,-0.14648,-2079.30859,-0.19405,-0.14259,4470.715342597,-869.56483,-0.14015,-0.06929
17823,17984,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,XBBOQFIUBAXWGG-UHFFFAOYSA-N,-1.244,310.51643,-53.16144,562.12037,6.45719,-1514.07127,-0.18622,-0.13967,-1514.12426,-0.17723,-0.13579,2736.888618833,-1818.95379,-0.15736,-0.09998
17824,17985,c1c(O)c(O)cc(c12)C=C3C(N2)=C(O)NC=C3O,XCCDQBKQNDUEIN-UHFFFAOYSA-N,-2.601,429.51976,-54.04582,700.94816,7.59652,-4312.55929,-0.23034,-0.17236,-4312.62064,-0.21121,-0.15396,6553.654611457,-959.19355,-0.12012,-0.0431
17825,17986,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC(S(=O)(=O)O)=C3S(=O)(=O)O,XCGVOICODYVHSG-UHFFFAOYSA-N,-1.47,316.71852,-54.61393,551.73188,6.37194,-1514.07701,-0.19114,-0.13415,-1514.13193,-0.18319,-0.13146,2733.588503389,-1195.52868,-0.1437,-0.07846
17826,17987,Oc1cc(O)cc(c12)C(O)=C3C(N2)=CNC=C3O,XCNZFUVZTDFVGA-UHFFFAOYSA-N,-2.842,223.0289,-33.78323,413.77756,5.23978,-872.7114,-0.11823,-0.05469,-872.75232,-0.12279,-0.05888,1286.090454495,-848.59739,-0.10659,-0.04209
17827,17988,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=CNC=C3C(=O)O,XDFNDEUSPGXVFB-UHFFFAOYSA-N,-1.854,250.09025,-39.71822,457.31883,5.59711,-848.57455,-0.11236,-0.04901,-848.61963,-0.12195,-0.05904,1406.872867642,-1702.48489,-0.18315,-0.12709
17828,17989,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3,XDNQRENZXPYIRT-UHFFFAOYSA-N,-4.709,225.29905,-16.09342,421.46471,5.30286,-869.5568,-0.14057,-0.07133,-869.5756,-0.13869,-0.07193,1124.783484835,-872.7159,-0.12842,-0.06575
17829,17990,Fc1cc(F)c(F)c(c12)C=C3C(N2)=CNC=C3F,XDTGHSCXUBVNGM-UHFFFAOYSA-N,-4.121,369.80358,-47.00318,640.95512,7.10417,-3065.75637,-0.18969,-0.13437,-3065.80966,-0.17336,-0.11775,3964.35331578,-793.29794,-0.11445,-0.0461
17830,17991,c1c(O)ccc(c12)C(O)=C3C(N2)=CNC(=C3)O,XENCBCSXXRLMHA-UHFFFAOYSA-N,-3.132,229.12922,-29.00044,422.26797,5.30946,-737.98219,-0.11231,-0.04926,-738.01637,-0.12053,-0.05765,1156.470372761,-770.41374,-0.13025,-0.06357
17831,17992,c1ccc(F)c(c12)C=C3C(N2)=C(F)NC(F)=C3,XENLJOWYBRIJCJ-UHFFFAOYSA-N,-4.141,219.8872,-31.94799,410.99668,5.21695,-797.54722,-0.11851,-0.06115,-797.58456,-0.12783,-0.07005,1164.982674306,-737.9947,-0.10533,-0.04739
17832,17993,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3,XEWUDAJJRSVWLT-UHFFFAOYSA-N,-1.411,311.29194,-62.59419,582.43849,6.62394,-1514.06294,-0.17694,-0.1253,-1514.12848,-0.17743,-0.12682,2814.177397775,-869.56414,-0.13996,-0.06983
17833,17994,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,XFUVPPPLIFWVAB-UHFFFAOYSA-N,-3.347,239.26965,-17.61568,437.62146,5.43546,-1166.98029,-0.14702,-0.08683,-1167.00238,-0.14106,-0.08259,1563.539422728,-1195.52611,-0.14515,-0.07672
17834,17995,c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=CNC=C3,XFZWWOHHLCGFRX-UHFFFAOYSA-N,-3.056,314.24324,-51.086,563.56113,6.46902,-1514.08625,-0.18939,-0.1415,-1514.13643,-0.18367,-0.13742,2757.077269176,-903.89525,-0.11317,-0.04486
17835,17996,c1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC(N)=C3N,XHJPQGIRWRRHBO-UHFFFAOYSA-N,-3.358,239.77347,-48.07464,440.56823,5.45964,-1098.17109,-0.12186,-0.05386,-1098.22704,-0.12915,-0.05971,1698.888692391,-848.59013,-0.10333,-0.04775
17836,17997,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,XHKACTDKMJUOOF-UHFFFAOYSA-N,-1.797,293.49679,-49.36095,514.29517,6.0647,-1325.68968,-0.16364,-0.11939,-1325.74024,-0.16471,-0.12468,2289.994047108,-848.60242,-0.11586,-0.04218
17837,17998,c1cc(O)cc(c12)C=C3C(N2)=C(O)NC(O)=C3O,XHPOZXRETGKOSA-UHFFFAOYSA-N,-3.035,219.90904,-36.7132,410.52799,5.21311,-797.55328,-0.1171,-0.04944,-797.59499,-0.12596,-0.05982,1151.581819303,-1137.30276,-0.17663,-0.12658
17838,17999,Nc1c(N)ccc(c12)C=C3C(N2)=CNC(N)=C3N,XHPVONHLBPOVCE-UHFFFAOYSA-N,-3.131,234.95436,-16.75351,432.77927,5.39572,-1067.84597,-0.14738,-0.08375,-1067.86623,-0.14236,-0.08131,1405.649176684,-3065.7821,-0.19466,-0.13267
17839,18000,c1c(F)ccc(c12)C(F)=C3C(N2)=CNC=C3,XIDMTRWVDYVPGL-UHFFFAOYSA-N,-3.872,221.92948,-41.40742,415.29946,5.25227,-797.55602,-0.11769,-0.04873,-797.6023,-0.12725,-0.05919,1128.830484391,-627.4061,-0.12364,-0.05257
17840,18001,Nc1ccc(N)c(c12)C(N)=C3C(N2)=CNC=C3,XIUBEIFEXIRCSU-UHFFFAOYSA-N,-3.096,215.93204,-15.95752,403.21582,5.1531,-770.40158,-0.13195,-0.06853,-770.42082,-0.13465,-0.07246,1035.67312981,-947.88034,-0.1186,-0.04994
17841,18002,c1cc(F)c(F)c(c12)C=C3C(N2)=CNC(F)=C3,XKACUVHQVBAZPS-UHFFFAOYSA-N,-3.984,247.02749,-31.099,450.32584,5.53972,-1195.51303,-0.141,-0.07989,-1195.55071,-0.13996,-0.08162,1426.500068256,-1137.3035,-0.17729,-0.12647
17842,18003,c1cccc(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,XKAPRXZEELIHOR-UHFFFAOYSA-N,-3.111,232.64576,-36.17594,430.80891,5.37955,-737.98275,-0.10496,-0.0435,-738.02499,-0.11712,-0.05533,1129.722904159,-968.71201,-0.14361,-0.07239
17843,18004,Nc1c(N)cc(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,XKUUSSVVZMGZEZ-UHFFFAOYSA-N,-3.492,323.12132,-58.80844,561.52217,6.45228,-1514.07763,-0.16807,-0.12306,-1514.13628,-0.16619,-0.12201,2705.377992251,-1266.14397,-0.15355,-0.08791
17844,18005,Nc1cc(N)cc(c12)C(N)=C3C(N2)=CNC(N)=C3N,XLWUSVCSVYYXEJ-UHFFFAOYSA-N,-3.376,258.53646,-48.51878,466.59798,5.67326,-903.87749,-0.10719,-0.03934,-903.93307,-0.11983,-0.05029,1536.707614223,-869.56258,-0.13491,-0.06932
17845,18006,Nc1c(N)c(N)cc(c12)C=C3C(N2)=C(N)NC(=C3)N,XLXCZBPLWHGZHV-UHFFFAOYSA-N,-3.55,316.34667,-65.35201,584.05594,6.63721,-1514.05862,-0.17374,-0.12909,-1514.1267,-0.17353,-0.12509,2762.55780606,-947.86983,-0.11768,-0.05553
17846,18007,c1cc(C(=O)O)cc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,XMCFQADXUPEGNI-UHFFFAOYSA-N,-1.843,403.10157,-43.09434,705.87612,7.63697,-3689.17545,-0.21416,-0.15451,-3689.22292,-0.19189,-0.13449,5042.801712103,-1325.71122,-0.18076,-0.13248
17847,18008,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3S(=O)(=O)O,XOKFJYKMEGNHSL-UHFFFAOYSA-N,-1.093,217.95409,-18.29601,408.78192,5.19878,-770.40394,-0.13165,-0.0631,-770.42616,-0.13319,-0.06601,1014.996384578,-959.1869,-0.10079,-0.03982
17848,18009,c1cccc(c12)C=C3C(N2)=CNC(=C3)N,XOLDQZRYXZFXGF-UHFFFAOYSA-N,-2.862,222.21497,-18.82489,413.14278,5.23457,-869.54626,-0.13642,-0.07225,-869.56948,-0.13601,-0.07351,1147.851489103,-3689.19544,-0.21224,-0.14638
17849,18010,Oc1c(O)c(O)cc(c12)C=C3C(N2)=C(O)NC(=C3)O,XPPXABPNLYPQPH-UHFFFAOYSA-N,-2.527,230.4933,-40.65329,427.85327,5.35529,-947.8569,-0.12591,-0.06554,-947.90282,-0.13282,-0.07354,1414.27656815,-872.72029,-0.12488,-0.06518
17850,18011,O=C(O)c(c1)ccc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,XPVDMOKGDWBHOQ-UHFFFAOYSA-N,-1.976,259.14562,-49.19674,471.34763,5.71224,-903.87582,-0.10672,-0.0422,-903.93191,-0.11878,-0.05354,1526.647669978,-737.99788,-0.11877,-0.05305
17851,18012,Fc1c(F)c(F)cc(c12)C=C3C(N2)=CNC(F)=C3,XQGRLYPNARRUSD-UHFFFAOYSA-N,-4.291,229.2122,-45.37039,424.05792,5.32415,-947.86483,-0.11921,-0.04699,-947.91656,-0.12617,-0.05458,1412.624028584,-1023.03873,-0.12602,-0.05703
17852,18013,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC(F)=C3F,XRBZBLHWXYYEMJ-UHFFFAOYSA-N,-5.187,267.208,-48.0001,480.79099,5.78974,-1137.27768,-0.1625,-0.10915,-1137.32984,-0.16375,-0.1143,1910.331632229,-872.71718,-0.11707,-0.05803
17853,18014,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CNC=C3,XRDJWMUHPPZHSB-UHFFFAOYSA-N,-3.906,384.18024,-39.04055,640.06458,7.09687,-3689.16173,-0.22104,-0.15435,-3689.2059,-0.20484,-0.13904,5405.620268265,-1067.85723,-0.14453,-0.08278
17854,18015,c1c(O)c(O)c(O)c(c12)C=C3C(N2)=C(O)NC=C3O,XREVNUDFHVHLMF-UHFFFAOYSA-N,-2.627,229.55269,-39.31302,424.84478,5.3306,-947.85901,-0.11192,-0.05231,-947.90529,-0.12289,-0.06299,1417.881322022,-682.70022,-0.11186,-0.04911
17855,18016,O=C(O)c1cc(C(=O)O)cc(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,XSCNWHWPAIGAAM-UHFFFAOYSA-N,-1.723,228.00896,-39.20538,421.95965,5.30693,-947.86614,-0.12828,-0.05622,-947.91114,-0.13343,-0.06318,1418.053552633,-848.59466,-0.10657,-0.04336
17856,18017,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,XSIUBVOUCDDPMW-UHFFFAOYSA-N,-3.449,242.66899,-13.45935,446.31624,5.50681,-1166.99817,-0.15164,-0.08345,-1167.01374,-0.14535,-0.07934,1534.808852391,-2442.37443,-0.18145,-0.11552
17857,18018,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=CNC=C3S(=O)(=O)O,XSJWNRXVACUMAM-UHFFFAOYSA-N,-0.835,356.503,-74.44221,664.81775,7.30001,-1890.84622,-0.19561,-0.14126,-1890.9189,-0.19258,-0.14118,3866.464387918,-1514.08057,-0.16386,-0.11192
17858,18019,c1ccc(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3O,XSMCIIIGZMTWTL-UHFFFAOYSA-N,-3.023,241.33122,-14.03763,442.32876,5.47409,-1166.99742,-0.152,-0.0826,-1167.01378,-0.14639,-0.07942,1547.659198527,-948.90263,-0.14132,-0.10778
17859,18020,c1cccc(c12)C=C3C(N2)=C(N)NC(N)=C3N,XSOAIUGHVSBOFE-UHFFFAOYSA-N,-2.821,224.01019,-33.33017,415.73655,5.25585,-872.7057,-0.12448,-0.0602,-872.74441,-0.13335,-0.06979,1291.365074068,-722.40797,-0.12996,-0.06257
17860,18021,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,XSYFJDDOUYWECL-UHFFFAOYSA-N,-2.896,228.84192,-29.2949,422.51467,5.31148,-737.97765,-0.10599,-0.05096,-738.01176,-0.11727,-0.06253,1162.930028343,-1514.09379,-0.18248,-0.12666
17861,18022,c1c(O)c(O)cc(c12)C(O)=C3C(N2)=C(O)NC=C3,XTKALEMJTVFNNT-UHFFFAOYSA-N,-2.732,321.01747,-64.51628,557.42264,6.41864,-1514.07841,-0.17508,-0.11847,-1514.14456,-0.17516,-0.12226,2724.873251355,-1067.85129,-0.14361,-0.08539
17862,18023,Fc1c(F)ccc(c12)C(F)=C3C(N2)=C(F)NC=C3F,XURLHWVMSBVGGQ-UHFFFAOYSA-N,-4.71,325.37286,-42.92115,564.73879,6.47868,-2442.3474,-0.18686,-0.12201,-2442.39628,-0.17539,-0.11121,3081.349544918,-793.30411,-0.11389,-0.04523
17863,18024,Nc1cc(N)cc(c12)C=C3C(N2)=CNC=C3,XUTJKTODBRHFBM-UHFFFAOYSA-N,-3.069,272.82382,-39.8691,484.67078,5.82158,-1137.31189,-0.16107,-0.10495,-1137.35208,-0.16588,-0.11195,1864.67986992,-2079.25677,-0.19782,-0.14587
17864,18025,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=C(N)NC=C3,XUVKEQXMNFLTNI-UHFFFAOYSA-N,-3.681,242.38673,-34.02015,444.84669,5.49475,-793.28321,-0.11039,-0.04723,-793.32178,-0.12189,-0.05878,1274.002925242,-1514.09803,-0.18528,-0.13905
17865,18026,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3,XVDZNWNVQUPZPW-UHFFFAOYSA-N,-1.456,227.8481,-43.91002,425.90065,5.33927,-872.70656,-0.1214,-0.05499,-872.7568,-0.13123,-0.06449,1260.577556573,-4312.60236,-0.22881,-0.17107
17866,18027,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC=C3C(=O)O,XWBFKWLKOWDXLG-UHFFFAOYSA-N,-2.063,226.57713,-43.34363,422.13887,5.3084,-872.70317,-0.12432,-0.05346,-872.75416,-0.13426,-0.06401,1261.518384003,-1514.1036,-0.19024,-0.13348
17867,18028,c1ccc(C(=O)O)c(c12)C=C3C(N2)=CNC(=C3)C(=O)O,XXLOXRPZASKIPQ-UHFFFAOYSA-N,-2.709,235.641,-35.64722,438.24278,5.44056,-737.98784,-0.11393,-0.0468,-738.02882,-0.12499,-0.05856,1126.616323508,-872.72562,-0.11795,-0.05448
17868,18029,c1cccc(c12)C=C3C(N2)=CNC(O)=C3O,XYBQGKPUBNJCBD-UHFFFAOYSA-N,-3.044,245.48304,-38.69342,447.41837,5.51586,-848.57142,-0.10051,-0.03905,-848.61548,-0.11231,-0.05078,1416.452294941,-848.59315,-0.11207,-0.049
17869,18030,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,XYLYUFRBVNXYKZ-UHFFFAOYSA-N,-1.804,250.22632,-43.15723,456.89665,5.59365,-848.57955,-0.11257,-0.04424,-848.62762,-0.12404,-0.05439,1390.728565313,-869.57017,-0.14039,-0.07146
17870,18031,c1cc(F)c(F)c(c12)C(F)=C3C(N2)=C(F)NC=C3F,XZPTXGHECKTBOR-UHFFFAOYSA-N,-4.732,297.4306,-46.59141,527.83501,6.17582,-1325.69423,-0.19025,-0.1326,-1325.74077,-0.18012,-0.12792,2242.681760299,-3065.79044,-0.1887,-0.13344
17871,18032,c1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC(=C3)N,YAJQJOOOBHDMQC-UHFFFAOYSA-N,-3.122,241.97657,-40.32927,445.55972,5.50061,-793.27994,-0.11072,-0.04811,-793.32711,-0.12372,-0.06017,1258.351877514,-737.99587,-0.11234,-0.04941
17872,18033,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,YBXSHXPAVNMPPF-UHFFFAOYSA-N,-1.757,232.14387,-33.97796,430.11808,5.37388,-737.98394,-0.10921,-0.04722,-738.0212,-0.11937,-0.05887,1151.782192875,-797.56201,-0.11854,-0.06131
17873,18034,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=CNC(C(=O)O)=C3C(=O)O,YCDBGHZURIOERH-UHFFFAOYSA-N,-1.984,378.35475,-47.66632,627.67204,6.99516,-3689.16253,-0.22057,-0.15359,-3689.21685,-0.20471,-0.13704,5459.323150261,-1514.09006,-0.17624,-0.12489
17874,18035,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,YCSRZLVVFSAAAE-UHFFFAOYSA-N,-0.846,216.79162,-18.45933,405.91011,5.17521,-770.39878,-0.13311,-0.06934,-770.42161,-0.13553,-0.07282,1026.146378191,-1166.99637,-0.1467,-0.08941
17875,18036,c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,YDKLOPXGFPTQNX-UHFFFAOYSA-N,-1.961,210.91538,-26.22774,398.16588,5.11165,-647.24652,-0.12012,-0.05548,-647.27786,-0.12724,-0.06336,898.531371658,-1514.11346,-0.18835,-0.14106
17876,18037,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC=C3,YDOOVSXFQDDFJT-UHFFFAOYSA-N,-2.642,234.51952,-17.35941,431.56738,5.38577,-1067.83983,-0.14375,-0.08305,-1067.86126,-0.13916,-0.07988,1410.316257547,-1098.19029,-0.12143,-0.0535
17877,18038,c1cc(N)cc(c12)C(N)=C3C(N2)=C(N)NC(N)=C3N,YEXKMFGZFTXHDD-UHFFFAOYSA-N,-3.29,240.75652,-36.45939,442.66534,5.47685,-793.27998,-0.10568,-0.04743,-793.32313,-0.11877,-0.05931,1272.850577691,-1325.7117,-0.16316,-0.11918
17878,18039,Fc1cc(F)cc(c12)C=C3C(N2)=CNC(F)=C3,YFFRMQHMEQDUHG-UHFFFAOYSA-N,-4.044,237.85321,-16.20015,439.6342,5.45198,-1067.84129,-0.14822,-0.07913,-1067.8603,-0.1428,-0.07559,1380.456615248,-797.56681,-0.11705,-0.04952
17879,18040,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC(=C3)S(=O)(=O)O,YFRBCDNXRQMZJF-UHFFFAOYSA-N,-1.183,210.98845,-17.95265,397.14598,5.10328,-671.24372,-0.12847,-0.06437,-671.2655,-0.13288,-0.06965,909.189861271,-1067.86116,-0.14705,-0.08354
17880,18041,c1cc(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3,YGXAGUXHCNFGIT-UHFFFAOYSA-N,-3.059,269.98089,-52.22511,484.77839,5.82246,-1137.26894,-0.17166,-0.10993,-1137.32891,-0.16691,-0.10735,1877.607432216,-797.56971,-0.11777,-0.04942
17881,18042,Oc1cccc(c12)C(O)=C3C(N2)=C(O)NC=C3,YGXMIVJKSPFCKW-UHFFFAOYSA-N,-3.202,232.96551,-34.99137,431.90398,5.38854,-737.98512,-0.1119,-0.04387,-738.02619,-0.12356,-0.05503,1129.994409935,-770.41308,-0.13173,-0.06831
17882,18043,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC=C3,YIFBDYACJIIJRM-UHFFFAOYSA-N,-1.843,228.74693,-38.38633,423.35835,5.3184,-947.86544,-0.12785,-0.05644,-947.9114,-0.13166,-0.0612,1405.888416253,-1195.52624,-0.14093,-0.08002
17883,18044,Fc1c(F)c(F)c(F)c(c12)C(F)=C3C(N2)=CNC=C3F,YIGSGUHFISHIJR-UHFFFAOYSA-N,-4.938,234.56019,-16.49075,431.4343,5.38468,-1067.84072,-0.14647,-0.07795,-1067.86069,-0.14193,-0.07618,1408.699418502,-737.99801,-0.10512,-0.04363
17884,18045,O=C(O)c1ccc(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,YIWKAVPOHQOXIZ-UHFFFAOYSA-N,-1.988,270.03864,-51.5667,495.11417,5.90729,-1137.27023,-0.17219,-0.11392,-1137.32809,-0.16674,-0.11133,1863.951021503,-1514.10357,-0.16759,-0.12271
17885,18046,Oc1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,YJISPFNEEHCENN-UHFFFAOYSA-N,-2.774,235.4218,-46.09703,435.47487,5.41784,-1023.0133,-0.11323,-0.05453,-1023.06862,-0.12654,-0.06513,1555.739402839,-903.89791,-0.10724,-0.03966
17886,18047,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3,YJPPUXDGRANOPM-UHFFFAOYSA-N,-1.834,212.18981,-18.34278,400.06473,5.12724,-671.25024,-0.12673,-0.05778,-671.27229,-0.13012,-0.06226,897.42069166,-1514.086,-0.17314,-0.12858
17887,18048,Oc1cccc(c12)C(O)=C3C(N2)=CNC(=C3)O,YKIGFWUNTXRDCK-UHFFFAOYSA-N,-3.28,293.18074,-56.74536,527.90898,6.17643,-1325.67635,-0.17638,-0.1139,-1325.73725,-0.173,-0.11107,2303.720644399,-3689.21597,-0.21265,-0.15315
17888,18049,Fc1cc(F)cc(c12)C(F)=C3C(N2)=CNC(F)=C3F,YKOADWHNAWSEBF-UHFFFAOYSA-N,-4.718,277.20026,-45.91684,498.16495,5.93233,-1137.30126,-0.15514,-0.09882,-1137.34885,-0.15691,-0.10332,1814.164827066,-770.41546,-0.13152,-0.06326
17889,18050,Oc1cc(O)cc(c12)C=C3C(N2)=CNC(=C3)O,YKOPILNXPWISIL-UHFFFAOYSA-N,-3.068,255.95871,-48.12406,464.29608,5.65437,-903.871,-0.11018,-0.04162,-903.92446,-0.12168,-0.05096,1543.607360596,-869.55909,-0.1363,-0.07231
17890,18051,Fc1cccc(c12)C(F)=C3C(N2)=CNC=C3,YKXBLSYINUGFCC-UHFFFAOYSA-N,-3.906,279.70549,-26.76893,502.41864,5.96723,-1818.94317,-0.16177,-0.10408,-1818.97442,-0.1541,-0.09953,2234.933700635,-947.87355,-0.12557,-0.06545
17891,18052,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=CNC=C3,YMFRLBSKFGGCIE-UHFFFAOYSA-N,-2.978,218.06435,-19.04702,409.3189,5.20319,-770.39831,-0.13263,-0.07029,-770.42158,-0.13366,-0.07217,1012.113404608,-903.89555,-0.1066,-0.04262
17892,18053,c1c(N)c(N)cc(c12)C=C3C(N2)=CNC=C3N,YMKCRRBEHVVBLR-UHFFFAOYSA-N,-3.197,332.33249,-63.45553,587.16393,6.66272,-1702.46563,-0.18823,-0.13395,-1702.52818,-0.18754,-0.13481,3350.143293683,-947.88155,-0.11904,-0.04691
17893,18054,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C=C3C(N2)=C(C(=O)O)NC(=C3)C(=O)O,YMUPXLIDSNVPIW-UHFFFAOYSA-N,-1.871,230.24377,-13.84482,426.58245,5.34486,-968.69198,-0.14548,-0.07728,-968.70791,-0.14384,-0.07723,1275.512721505,-1137.29732,-0.16187,-0.10912
17894,18055,Nc1c(N)c(N)cc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,YNBFNNDZMXIDMO-UHFFFAOYSA-N,-3.493,271.63704,-45.58091,485.72866,5.83026,-1137.28529,-0.1538,-0.10318,-1137.33427,-0.15568,-0.1092,1862.413280861,-3689.20051,-0.21975,-0.15306
17895,18056,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC(=C3)C(=O)O,YNBSELUEYUBNPB-UHFFFAOYSA-N,-1.977,388.99539,-47.69868,705.20467,7.63146,-3689.16918,-0.21257,-0.1507,-3689.22341,-0.19262,-0.13439,5242.144774751,-947.87545,-0.11199,-0.05252
17896,18057,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,YNCFZXRNWFSRFZ-UHFFFAOYSA-N,-1.0,240.96457,-37.83183,440.98792,5.46309,-793.27982,-0.115,-0.04767,-793.3237,-0.12579,-0.05866,1274.004801339,-947.88226,-0.12805,-0.05616
17897,18058,c1c(F)cc(F)c(c12)C=C3C(N2)=CNC=C3,YNNBSBIHTQHLAS-UHFFFAOYSA-N,-3.856,413.73721,-53.3661,656.49316,7.23169,-4312.55954,-0.22706,-0.16505,-4312.62218,-0.21021,-0.14686,6721.762177992,-1167.01363,-0.1513,-0.08337
17898,18059,c1c(F)ccc(c12)C(F)=C3C(N2)=CNC=C3F,YNUOJWDTHGRGSF-UHFFFAOYSA-N,-4.163,267.19007,-45.82541,475.83004,5.74903,-1137.28013,-0.16523,-0.11627,-1137.33059,-0.16421,-0.11616,1870.396102866,-1890.87669,-0.19467,-0.14063
17899,18060,c1cc(O)cc(c12)C(O)=C3C(N2)=C(O)NC(O)=C3O,YOCFTNADZBPWTH-UHFFFAOYSA-N,-2.828,241.60728,-37.00212,443.70482,5.48538,-793.28119,-0.11876,-0.05116,-793.32384,-0.12919,-0.06174,1277.630600181,-1167.01484,-0.15123,-0.08201
17900,18061,c1c(N)c(N)c(N)c(c12)C=C3C(N2)=C(N)NC(N)=C3N,YOMGTJCCUDGFSK-UHFFFAOYSA-N,-3.516,383.05094,-42.55514,621.25485,6.9425,-3689.15052,-0.21917,-0.16201,-3689.19941,-0.20374,-0.14816,5461.013989538,-872.72079,-0.12439,-0.0602
17901,18062,Oc1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC(=C3)O,YPGANXLBJWIJNC-UHFFFAOYSA-N,-2.567,225.25514,-17.15686,420.07942,5.29149,-869.54771,-0.13587,-0.07058,-869.56793,-0.13503,-0.06961,1128.739007844,-737.99056,-0.10621,-0.05114
17902,18063,O=C(O)c1ccc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=CNC=C3,YPILBLACOKMZCV-UHFFFAOYSA-N,-2.177,227.73121,-38.40901,421.11084,5.29996,-947.85932,-0.11658,-0.06384,-947.90235,-0.12545,-0.07228,1430.784720995,-1514.10353,-0.17471,-0.11833
17903,18064,O=S(=O)(O)c1cccc(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC(S(=O)(=O)O)=C3S(=O)(=O)O,YPNJMWXRCOUTBR-UHFFFAOYSA-N,-0.961,224.51814,-17.20562,418.86674,5.28154,-869.54731,-0.13775,-0.07661,-869.56781,-0.13745,-0.07631,1134.816170739,-2442.374,-0.18621,-0.12151
17904,18065,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC=C3,YPWVQNMOUVKUGR-UHFFFAOYSA-N,-2.626,233.70699,-42.94826,431.16905,5.3825,-1023.01521,-0.12899,-0.06408,-1023.06351,-0.13567,-0.07192,1575.539926659,-1137.33105,-0.16094,-0.10511
17905,18066,c1c(O)cc(O)c(c12)C(O)=C3C(N2)=CNC(O)=C3O,YRIIMPSITWFSSH-UHFFFAOYSA-N,-2.858,227.4247,-27.28535,419.87434,5.28981,-737.97646,-0.10604,-0.04781,-738.00814,-0.11546,-0.05871,1167.407017852,-793.29953,-0.11019,-0.04736
17906,18067,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,YSZXYKMVBFDAHL-UHFFFAOYSA-N,-4.867,221.75062,-36.84572,415.09123,5.25056,-797.55047,-0.12099,-0.05436,-797.59388,-0.13016,-0.06395,1140.839491355,-872.72255,-0.12133,-0.05534
17907,18068,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(C(=O)O)=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,YTAYIKXXTGSWGJ-UHFFFAOYSA-N,-1.736,229.0124,-41.5795,422.75247,5.31343,-947.85695,-0.11029,-0.05173,-947.90486,-0.1216,-0.06306,1417.485123295,-872.71838,-0.12423,-0.05352
17908,18069,Fc1c(F)cc(F)c(c12)C(F)=C3C(N2)=C(F)NC(F)=C3,YTHVKSXBEPUYFT-UHFFFAOYSA-N,-4.784,271.76243,-52.96106,483.90485,5.8153,-1014.46024,-0.11036,-0.04225,-1014.51843,-0.12135,-0.05127,1848.761139845,-738.00336,-0.114,-0.04722
17909,18070,Oc1cccc(c12)C(O)=C3C(N2)=CNC(O)=C3O,YTVOAKOHHDBAMW-UHFFFAOYSA-N,-3.171,221.05166,-32.95521,413.20354,5.23507,-797.5487,-0.127,-0.06118,-797.58688,-0.1359,-0.06993,1146.812837947,-848.58875,-0.1007,-0.0394
17910,18071,Nc1cccc(c12)C(N)=C3C(N2)=CNC=C3N,YUEBUOKVPHHGMS-UHFFFAOYSA-N,-3.005,238.8613,-38.27757,438.49889,5.44266,-793.2727,-0.10068,-0.04741,-793.31632,-0.11419,-0.0607,1279.757664113,-848.59769,-0.11262,-0.04474
17911,18072,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,YUZWUFQBUGIKTI-UHFFFAOYSA-N,-1.971,395.00189,-43.13981,705.67053,7.63528,-3689.16233,-0.2088,-0.15622,-3689.21074,-0.18863,-0.13988,5160.398586457,-1325.71827,-0.18936,-0.1319
17912,18073,c1ccc(S(=O)(=O)O)c(c12)C=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,YVDDQBJTZNQTQS-UHFFFAOYSA-N,-1.369,221.67189,-16.57443,411.53571,5.22138,-869.53866,-0.13564,-0.07524,-869.55866,-0.13682,-0.07712,1164.162826384,-793.2971,-0.11087,-0.0485
17913,18074,O=C(O)c1cccc(c12)C=C3C(N2)=C(C(=O)O)NC=C3C(=O)O,YVQVANYYNAEMPA-UHFFFAOYSA-N,-2.002,256.13202,-39.56936,469.26059,5.69511,-903.86829,-0.10009,-0.04303,-903.91271,-0.11266,-0.05564,1564.696932475,-737.99759,-0.10913,-0.04753
17914,18075,Nc1cc(N)c(N)c(c12)C=C3C(N2)=C(N)NC=C3,YVSUPBZHKSVVRR-UHFFFAOYSA-N,-3.455,416.36208,-40.03424,683.42735,7.45273,-4312.57587,-0.23001,-0.16453,-4312.62007,-0.21,-0.145,6563.502955176,-3689.2012,-0.21906,-0.15224
17915,18076,Oc1cc(O)cc(c12)C=C3C(N2)=C(O)NC(=C3)O,YWNNTCHMTVZGTP-UHFFFAOYSA-N,-2.671,364.35385,-45.38228,662.18352,7.27839,-3065.75775,-0.1959,-0.13854,-3065.80829,-0.17977,-0.12157,4003.705687121,-770.4103,-0.13302,-0.06936
17916,18077,c1c(O)cc(O)c(c12)C=C3C(N2)=CNC(O)=C3O,YWSWAWGXNCABJL-UHFFFAOYSA-N,-2.643,415.57946,-44.22846,730.13386,7.83604,-4312.56237,-0.21928,-0.16389,-4312.61183,-0.20052,-0.14795,6603.879328153,-647.25618,-0.12016,-0.05577
17917,18078,c1cc(N)cc(c12)C=C3C(N2)=C(N)NC(=C3)N,YWUMCRLPJJSYOT-UHFFFAOYSA-N,-3.049,198.0655,-17.11076,376.39799,4.93301,-570.91711,-0.20719,-0.12306,-570.93067,-0.20912,-0.1268,768.523256724,-1067.85522,-0.14346,-0.08286
17918,18079,c1c(N)c(N)c(N)c(c12)C(N)=C3C(N2)=CNC=C3N,YWURQWFRQPXDFJ-UHFFFAOYSA-N,-3.659,218.99313,-29.4801,405.04857,5.16814,-736.82941,-0.15908,-0.0991,-736.8599,-0.16422,-0.10703,1138.55340929,-793.29578,-0.10565,-0.04728
17919,18080,Nc1c(N)c(N)c(N)c(c12)C=C3C(N2)=CNC(=C3)N,YZSPGTMICMOEIC-UHFFFAOYSA-N,-3.648,404.38678,-49.71361,685.65201,7.47099,-3687.96631,-0.27496,-0.20755,-3688.01722,-0.25977,-0.19047,5139.441755941,-1067.85633,-0.148,-0.07914
17920,18081,O=C(O)c(c1)ccc(c12)C=C3C(N2)=C(C(=O)O)NC(C(=O)O)=C3C(=O)O,ZASVSEWJSCAGMF-UHFFFAOYSA-N,-1.56,203.23132,-23.83897,384.40051,4.99869,-646.07372,-0.19865,-0.11854,-646.09564,-0.20258,-0.12464,879.206299661,-671.25329,-0.12852,-0.06457
17921,18082,Nc1cc(N)cc(c12)C=C3C(N2)=CNC(N)=C3N,ZBXFUFXUUQWPAZ-UHFFFAOYSA-N,-3.077,226.52714,-12.31646,418.34023,5.27722,-1066.69421,-0.22189,-0.14661,-1066.70217,-0.21626,-0.14118,1381.53497569,-1137.28868,-0.17126,-0.10944
17922,18083,c1cccc(c12)C(N)=C3C(N2)=C(N)NC(=C3)N,ZDMANOIGYNGBMB-UHFFFAOYSA-N,-2.851,220.65834,-13.3284,409.35195,5.20346,-967.53205,-0.21782,-0.14266,-967.54133,-0.21366,-0.13907,1247.515796721,-737.99994,-0.1121,-0.04425
17923,18084,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(S(=O)(=O)O)=C3C(N2)=C(S(=O)(=O)O)NC=C3S(=O)(=O)O,ZEJHGOLXZJEIER-UHFFFAOYSA-N,-0.914,221.01702,-25.19961,411.57305,5.22168,-759.31199,-0.21436,-0.13624,-759.33243,-0.2163,-0.13991,1074.975148172,-947.88148,-0.12765,-0.0565
17924,18085,c1ccc(F)c(c12)C=C3C(N2)=CNC=C3F,ZEOSFTHOFFCHQR-UHFFFAOYSA-N,-3.878,219.78602,-38.06202,407.23108,5.18605,-946.71638,-0.16624,-0.10411,-946.75566,-0.17488,-0.11474,1402.440986698,-1067.85576,-0.14631,-0.07791
17925,18086,c1cc(O)cc(c12)C=C3C(N2)=CNC=C3,ZEQFGNSNKKNRLQ-UHFFFAOYSA-N,-3.239,248.24113,-39.36257,454.24366,5.57187,-902.76272,-0.13287,-0.0761,-902.8072,-0.14505,-0.09013,1519.620537642,-1137.29009,-0.17162,-0.11334
17926,18087,Fc1c(F)c(F)cc(c12)C(F)=C3C(N2)=CNC=C3F,ZGKRWGJWFOWEDF-UHFFFAOYSA-N,-4.518,252.98491,-40.20625,466.70932,5.67418,-947.70945,-0.2249,-0.14332,-947.74578,-0.22354,-0.14198,1355.871010921,-1023.03192,-0.11295,-0.05437
17927,18088,Nc1cc(N)c(N)c(c12)C=C3C(N2)=CNC=C3N,ZGLAGXPOOVFILO-UHFFFAOYSA-N,-3.46,346.99242,-31.54945,611.27423,6.86059,-3064.56747,-0.26858,-0.19475,-3064.59667,-0.25334,-0.17843,4081.341758083,-671.2594,-0.12676,-0.05808
17928,18089,c1c(F)c(F)cc(c12)C=C3C(N2)=C(F)NC(F)=C3F,ZGTXWUHQKGVXKN-UHFFFAOYSA-N,-4.97,236.60847,-11.66361,432.33805,5.3921,-1264.9919,-0.22299,-0.15438,-1264.99923,-0.21465,-0.14597,1679.921174917,-1325.69819,-0.17576,-0.11323
17929,18090,c1cccc(c12)C=C3C(N2)=CNC=C3F,ZGXAKVBEDXSORI-UHFFFAOYSA-N,-3.549,225.15728,-12.60608,415.33337,5.25254,-1066.69463,-0.21902,-0.14419,-1066.70292,-0.21374,-0.1403,1395.244114307,-1137.31986,-0.15487,-0.099
17930,18091,c1cc(C(=O)O)cc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,ZHLRBYAFSIAVKC-UHFFFAOYSA-N,-1.815,382.82192,-34.17659,605.40743,6.81244,-3687.95407,-0.26627,-0.21047,-3687.98612,-0.25691,-0.20001,5447.659178531,-903.88994,-0.1104,-0.04222
17931,18092,c1c(N)ccc(c12)C=C3C(N2)=CNC(N)=C3N,ZHLZEIKEZQXFSY-UHFFFAOYSA-N,-3.055,223.5827,-40.72177,417.55973,5.27082,-946.73815,-0.17031,-0.10683,-946.77877,-0.17872,-0.11617,1372.788046577,-1818.96405,-0.16128,-0.10405
17932,18093,c1c(O)c(O)c(O)c(c12)C(O)=C3C(N2)=CNC(=C3)O,ZHPDYTFCUIJWTA-UHFFFAOYSA-N,-2.55,273.42376,-45.20452,496.00959,5.91464,-1136.09625,-0.22547,-0.15554,-1136.13592,-0.22716,-0.15766,1759.707619916,-770.4098,-0.13247,-0.07026
17933,18094,Fc1c(F)ccc(c12)C(F)=C3C(N2)=CNC(F)=C3F,ZJLPKXKWXKEZGP-UHFFFAOYSA-N,-4.753,212.73482,-13.81447,395.41336,5.08907,-868.37311,-0.21287,-0.13546,-868.38245,-0.21176,-0.13591,1137.147400556,-1702.49389,-0.18734,-0.13347
17934,18095,O=C(O)c(c1)ccc(c12)C(C(=O)O)=C3C(N2)=CNC=C3C(=O)O,ZKRPEGIXIKOYQO-UHFFFAOYSA-N,-1.862,218.04546,-39.41667,408.09368,5.19313,-871.5687,-0.17838,-0.10674,-871.60881,-0.18591,-0.11586,1247.143398663,-968.70734,-0.14511,-0.07715
17935,18096,Oc1cc(O)c(O)c(c12)C(O)=C3C(N2)=C(O)NC(=C3)O,ZLSNHLNGTOKJJV-UHFFFAOYSA-N,-2.987,344.10843,-75.06281,591.11977,6.69519,-1701.25644,-0.23671,-0.16396,-1701.32531,-0.24155,-0.16884,3168.115267129,-1137.30441,-0.15329,-0.10319
17936,18097,c1c(F)ccc(c12)C=C3C(N2)=CNC=C3,ZLUONHAPCQUEOM-UHFFFAOYSA-N,-3.572,217.07515,-32.99454,405.65501,5.17312,-871.57915,-0.1786,-0.10042,-871.61244,-0.18665,-0.11062,1262.930478032,-3689.20963,-0.21116,-0.14952
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18341,18502,Nc1c(N)ncc(c12)cc3c(c2)c(N)ncc3,OBVSKOZYUZPANX-UHFFFAOYSA-N,-3.135,217.31117,-33.14657,406.16327,5.17729,-871.57251,-0.17397,-0.10641,-871.60569,-0.17978,-0.11574,1259.134250575,-1817.73993,-0.23842,-0.16589
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18343,18504,Oc1cncc(c12)cc3c(c2O)cncc3,OFAWBRJZVRLWEH-UHFFFAOYSA-N,-3.127,347.11878,-36.54517,614.71212,6.8888,-3064.56018,-0.26894,-0.19443,-3064.59527,-0.25652,-0.18275,4135.216868953,-847.4391,-0.14612,-0.08622
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18349,18510,Fc1c(F)nc(F)c(c12)c(F)c3c(c2)c(F)ncc3,OOECBXHYUMQANB-UHFFFAOYSA-N,-4.301,343.08312,-34.47719,589.07883,6.67844,-3064.54867,-0.26125,-0.19938,-3064.58371,-0.24733,-0.18299,4205.181474975,-1817.74248,-0.24164,-0.16163
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18351,18512,Nc1c(N)nc(N)c(c12)cc3c(c2)c(N)ncc3N,OOQMEVXCWJRUTN-UHFFFAOYSA-N,-3.981,360.60264,-43.22695,613.08406,6.87544,-3064.56566,-0.26338,-0.19246,-3064.60939,-0.24988,-0.17766,4027.114582804,-946.73029,-0.17162,-0.10196
18352,18513,Nc1c(N)ncc(c12)cc3c(c2N)c(N)ncc3N,OPBPMUAXYNJFJD-UHFFFAOYSA-N,-4.122,227.05617,-12.30017,420.88004,5.29806,-1066.71017,-0.22241,-0.14502,-1066.71814,-0.21657,-0.13993,1380.170647395,-792.14491,-0.15773,-0.09375
18353,18514,O=C(O)c1cnc(C(=O)O)c(c12)cc3c(c2)cnc(C(=O)O)c3C(=O)O,ORAFJOAKJSTTFQ-UHFFFAOYSA-N,-3.115,220.70052,-13.41266,410.39099,5.21198,-967.53943,-0.21716,-0.14104,-967.54861,-0.21339,-0.1377,1255.287341155,-2441.15364,-0.2565,-0.18015
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18360,18521,Oc1c(O)ncc(c12)c(O)c3c(c2)c(O)ncc3O,OVOXHTNEIKWZCD-UHFFFAOYSA-N,-2.844,222.60483,-12.75956,415.37606,5.2529,-967.5559,-0.22063,-0.14211,-967.56462,-0.21586,-0.13741,1239.530275068,-2441.15212,-0.24995,-0.17778
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18364,18525,Nc1c(N)ncc(c12)c(N)c3c(c2N)cnc(N)c3N,OZAMLJLOCNGLKZ-UHFFFAOYSA-N,-4.114,220.16704,-36.96091,414.13902,5.24274,-871.58402,-0.17743,-0.10628,-871.62065,-0.18641,-0.1158,1236.332683279,-1324.46801,-0.22814,-0.15246
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18366,18527,c1c(F)ncc(c12)c(F)c3c(c2F)cncc3,PAWJVRIQVUTLRL-UHFFFAOYSA-N,-3.773,232.28769,-46.67932,425.34842,5.33474,-1172.22161,-0.16062,-0.09981,-1172.27092,-0.16592,-0.10801,1846.784081123,-681.54191,-0.16752,-0.10263
18367,18528,c1c(O)ncc(c12)cc3c(c2)c(O)ncc3O,PCMHCWACBPUFOV-UHFFFAOYSA-N,-3.334,238.73074,-39.71118,436.86303,5.42923,-847.43619,-0.14064,-0.09238,-847.47808,-0.1504,-0.10506,1378.921853789,-847.44967,-0.14685,-0.09634
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18425,18586,c1c(N)ncc(c12)cc3c(c2)cncc3,RKKMDRZVQJLHLJ-UHFFFAOYSA-N,-2.845,250.18052,-40.53011,457.81501,5.60118,-902.7615,-0.13647,-0.07432,-902.80475,-0.14913,-0.08962,1512.890914753,-3687.96271,-0.27753,-0.20789
18426,18587,Oc1c(O)ncc(c12)cc3c(c2)cncc3O,RKYRIDGRPMFFBW-UHFFFAOYSA-N,-2.974,207.44959,-27.47943,391.0757,5.05347,-721.24177,-0.18894,-0.11848,-721.26736,-0.19247,-0.12355,994.497045999,-847.45359,-0.14686,-0.0836
18427,18588,Fc1c(F)nc(F)c(c12)cc3c(c2)cnc(F)c3,RLJBMLQWZFWNPC-UHFFFAOYSA-N,-3.983,283.71476,-51.33602,525.31906,6.15517,-1324.46348,-0.22893,-0.1579,-1324.51043,-0.23303,-0.16202,2312.873780104,-3687.96972,-0.27392,-0.20991
18428,18589,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ncc3S(=O)(=O)O,RNYOVSNITBHJDC-UHFFFAOYSA-N,-0.842,217.22931,-33.34997,405.45646,5.17149,-871.57069,-0.17381,-0.1061,-871.60347,-0.17863,-0.11601,1260.270440674,-946.74053,-0.17004,-0.1022
18429,18590,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cncc3S(=O)(=O)O,ROKGDCCYAUFURR-UHFFFAOYSA-N,-0.822,215.80784,-13.78453,403.63565,5.15654,-868.38887,-0.21868,-0.13733,-868.39842,-0.21635,-0.13533,1114.619757295,-967.57086,-0.21995,-0.1437
18430,18591,Fc1c(F)ncc(c12)cc3c(c2)c(F)nc(F)c3F,ROZFXXCPLUAZDD-UHFFFAOYSA-N,-4.413,310.7399,-62.80139,554.4161,6.39397,-1512.85726,-0.23164,-0.15703,-1512.91415,-0.23684,-0.16231,2744.659875067,-736.82872,-0.15248,-0.09298
18431,18592,O=C(O)c(c1)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)ncc3C(=O)O,RPXLUSZQRIYYPY-UHFFFAOYSA-N,-2.136,414.14319,-42.40369,697.02695,7.56434,-4311.36223,-0.2749,-0.21579,-4311.40403,-0.26295,-0.20045,6604.663820152,-681.53296,-0.17638,-0.10372
18432,18593,c1c(N)ncc(c12)c(N)c3c(c2N)cnc(c3)N,RQGUOVNKYXOPJK-UHFFFAOYSA-N,-3.504,295.07636,-57.47643,527.48849,6.17298,-1324.47929,-0.23419,-0.15856,-1324.53123,-0.23599,-0.15971,2205.719299754,-847.43678,-0.14046,-0.08846
18433,18594,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,RRFHVXAWDZWFTM-UHFFFAOYSA-N,-0.653,309.61416,-62.84173,563.0058,6.46446,-1512.84463,-0.22846,-0.15933,-1512.9018,-0.23284,-0.16457,2783.992699693,-736.83139,-0.16039,-0.08991
18434,18595,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)cncc3S(=O)(=O)O,RRFMIZDGBGCUJE-UHFFFAOYSA-N,-0.809,212.67217,-32.67692,396.37233,5.09694,-681.51991,-0.16815,-0.10161,-681.55144,-0.17289,-0.10957,1002.916874208,-902.74869,-0.13559,-0.08207
18435,18596,Nc1c(N)nc(N)c(c12)c(N)c3c(c2)c(N)ncc3,RSZVOZHGVLCTKS-UHFFFAOYSA-N,-4.097,228.4975,-13.37015,418.15255,5.27568,-1165.83805,-0.22161,-0.14423,-1165.84712,-0.21614,-0.13971,1555.702477421,-721.25945,-0.18979,-0.11643
18436,18597,O=S(=O)(O)c(c1)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ncc3,RTFVGABRVASAAX-UHFFFAOYSA-N,-0.839,209.90338,-15.08389,394.94365,5.08521,-769.23443,-0.21131,-0.13428,-769.24598,-0.20969,-0.13411,992.85502084,-769.22557,-0.21469,-0.13326
18437,18598,Oc1cnc(O)c(c12)c(O)c3c(c2O)c(O)ncc3,RTTQZRLUMFEPMZ-UHFFFAOYSA-N,-2.841,204.40092,-24.88385,383.96372,4.9951,-626.21859,-0.18174,-0.11095,-626.24139,-0.18351,-0.11637,887.149557418,-946.72888,-0.17186,-0.10898
18438,18599,c1c(F)nc(F)c(c12)cc3c(c2)c(F)nc(F)c3,RTXXKAUOZZRJEL-UHFFFAOYSA-N,-3.957,259.88243,-43.62385,473.20122,5.72745,-1136.07375,-0.22698,-0.15324,-1136.11273,-0.2295,-0.15646,1881.117711013,-1701.22235,-0.23381,-0.16975
18439,18600,c1c(N)ncc(c12)cc3c(c2N)cncc3N,RURFKYNYSWYYED-UHFFFAOYSA-N,-3.218,241.88879,-11.28619,440.9321,5.46263,-1364.14838,-0.22539,-0.15635,-1364.15523,-0.21594,-0.14677,1837.913220771,-847.43988,-0.14844,-0.08892
18440,18601,c1cncc(c12)cc3c(c2N)c(N)ncc3,RYTATXMNFFUAHX-UHFFFAOYSA-N,-2.676,307.86321,-32.69975,527.8784,6.17618,-2441.13986,-0.24975,-0.18338,-2441.17076,-0.24165,-0.17566,3158.182181971,-2441.15554,-0.25252,-0.17999
18441,18602,c1c(N)ncc(c12)c(N)c3c(c2N)c(N)ncc3N,SAOXSISJNJBXPA-UHFFFAOYSA-N,-4.124,205.21362,-16.52472,388.92476,5.03581,-670.08031,-0.20968,-0.13016,-670.09367,-0.2089,-0.13062,868.043812312,-1066.71718,-0.22276,-0.1484
18442,18603,Nc1cncc(c12)c(N)c3c(c2)c(N)ncc3,SCFQPNHTRUYKBZ-UHFFFAOYSA-N,-3.064,271.30824,-45.6154,489.31587,5.8597,-1136.0882,-0.22356,-0.14928,-1136.12917,-0.22499,-0.15346,1821.113099655,-871.56842,-0.17416,-0.11353
18443,18604,Nc1c(N)ncc(c12)c(N)c3c(c2N)c(N)nc(c3)N,SCRYBHKAKYMQFV-UHFFFAOYSA-N,-4.045,212.90225,-32.5178,400.31725,5.12931,-796.41214,-0.18288,-0.11118,-796.44357,-0.18771,-0.11846,1120.431314494,-792.13002,-0.15291,-0.09053
18444,18605,c1c(O)ncc(c12)cc3c(c2)c(O)ncc3,SDDLNXGNNNNWLT-UHFFFAOYSA-N,-3.081,278.08478,-32.82057,489.11588,5.85806,-1817.74614,-0.23984,-0.15818,-1817.77821,-0.2318,-0.15129,2177.400354261,-792.14868,-0.14631,-0.09859
18445,18606,Fc1cncc(c12)cc3c(c2)cncc3F,SDSGPGZECQVJBM-UHFFFAOYSA-N,-3.512,206.47484,-22.5066,388.63176,5.03341,-721.25302,-0.1896,-0.11076,-721.27349,-0.19427,-0.11738,1012.300071769,-1066.70005,-0.22022,-0.14359
18446,18607,c1c(O)nc(O)c(c12)c(O)c3c(c2O)cncc3O,SEBQJEAKJUPXRT-UHFFFAOYSA-N,-2.781,221.09124,-13.55021,411.61214,5.22201,-967.54716,-0.21866,-0.14241,-967.55676,-0.21411,-0.13848,1243.480236593,-1817.75004,-0.2399,-0.15717
18447,18608,c1cnc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)c(C(=O)O)nc(C(=O)O)c3C(=O)O,SESANXJXVOQKHU-UHFFFAOYSA-N,-2.089,213.88441,-34.41769,401.45822,5.13867,-796.39996,-0.18443,-0.1091,-796.43457,-0.19209,-0.11906,1118.373984621,-1136.08711,-0.22749,-0.14822
18448,18609,Nc1c(N)nc(N)c(c12)cc3c(c2N)cncc3N,SFQAUWITEGRTSK-UHFFFAOYSA-N,-4.126,340.50603,-74.90169,623.55722,6.96139,-1701.25195,-0.23753,-0.16437,-1701.3206,-0.24237,-0.16927,3197.857637113,-792.14455,-0.1586,-0.08686
18449,18610,O=S(=O)(O)c(c1)ncc(c12)cc3c(c2S(=O)(=O)O)c(S(=O)(=O)O)ncc3,SJOUZDWNDUSSIE-UHFFFAOYSA-N,-1.233,304.94255,-58.22578,537.18377,6.25254,-1512.83236,-0.22905,-0.16294,-1512.88533,-0.23591,-0.16978,2826.732998125,-1817.7351,-0.23677,-0.15849
18450,18611,Fc1c(F)nc(F)c(c12)cc3c(c2)c(F)nc(F)c3,SKJSMSFWPRMZPY-UHFFFAOYSA-N,-4.354,213.07301,-37.11918,395.82794,5.09247,-871.55524,-0.18034,-0.10786,-871.59517,-0.18433,-0.11423,1277.948558945,-1889.6102,-0.23523,-0.16878
18451,18612,Oc1c(O)ncc(c12)cc3c(c2)cnc(O)c3O,SMUXVACKAYWQQF-UHFFFAOYSA-N,-3.044,211.31714,-33.60371,394.8158,5.08416,-796.39027,-0.18373,-0.10764,-796.42502,-0.19075,-0.11699,1131.396973715,-847.45405,-0.14532,-0.07825
18452,18613,Nc1cncc(c12)c(N)c3c(c2N)c(N)ncc3,SNFIPRWILYITBX-UHFFFAOYSA-N,-3.584,376.63866,-37.21834,633.26141,7.04103,-3687.9579,-0.27224,-0.21028,-3687.99513,-0.25915,-0.19384,5341.174562462,-1701.23454,-0.23536,-0.16366
18453,18614,Nc1c(N)nc(N)c(c12)cc3c(c2)cnc(c3)N,SOCNKFUFLKKZCU-UHFFFAOYSA-N,-3.41,226.92936,-31.8601,416.11636,5.25897,-792.12664,-0.15009,-0.0939,-792.15927,-0.15682,-0.10388,1269.817646288,-792.1418,-0.15264,-0.09348
18454,18615,Fc1c(F)nc(F)c(c12)cc3c(c2F)c(F)ncc3,SOLJKGADTWBYOB-UHFFFAOYSA-N,-4.281,231.97736,-34.39491,428.31463,5.35908,-792.14278,-0.15339,-0.09111,-792.17944,-0.16341,-0.10328,1243.00833493,-4311.3607,-0.27938,-0.21184
18455,18616,O=S(=O)(O)c(c1)ncc(c12)cc3c(c2)c(S(=O)(=O)O)ncc3,SOYBFXSNIIXIAP-UHFFFAOYSA-N,-2.009,217.09482,-13.84334,407.54966,5.18867,-868.40964,-0.21801,-0.13733,-868.41981,-0.21394,-0.13433,1105.918409274,-967.56047,-0.21822,-0.14431
18456,18617,O=C(O)c(c1)ncc(c12)c(C(=O)O)c3c(c2)cncc3C(=O)O,SPCOLYYGIIUPHF-UHFFFAOYSA-N,-2.938,218.51752,-34.04921,410.55383,5.21332,-871.58724,-0.17301,-0.10999,-871.62013,-0.18031,-0.11702,1240.714499437,-871.57178,-0.18041,-0.11193
18457,18618,Nc1cnc(N)c(c12)cc3c(c2N)c(N)ncc3,SQPQTBWCEPXPOI-UHFFFAOYSA-N,-3.718,338.40905,-37.90078,563.82869,6.47121,-3064.54189,-0.26188,-0.19609,-3064.582,-0.24673,-0.18092,4280.505529573,-3064.56706,-0.26989,-0.19831
18458,18619,c1cnc(S(=O)(=O)O)c(c12)cc3c(c2S(=O)(=O)O)cncc3,SSCDKIUICBMGDA-UHFFFAOYSA-N,-1.315,203.97671,-15.98814,385.28291,5.00593,-670.07145,-0.21095,-0.12813,-670.08369,-0.21161,-0.1299,877.487537944,-626.218,-0.18277,-0.11416
18459,18620,O=C(O)c1c(C(=O)O)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cnc(C(=O)O)c3C(=O)O,STAZWLUPGGZMPY-UHFFFAOYSA-N,-2.255,233.80663,-11.30627,432.29856,5.39177,-1165.86595,-0.22403,-0.15085,-1165.8729,-0.21613,-0.14316,1512.24717916,-3064.56335,-0.25987,-0.19187
18460,18621,c1c(N)nc(N)c(c12)c(N)c3c(c2)c(N)ncc3N,SUXYONXFODJVEG-UHFFFAOYSA-N,-4.016,265.04115,-44.1841,477.49934,5.76273,-1136.07863,-0.22201,-0.14879,-1136.11842,-0.22577,-0.15469,1849.696045333,-1701.22584,-0.23359,-0.1647
18461,18622,O=C(O)c(c1)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cnc(C(=O)O)c3C(=O)O,SWCBYOKLMFHMTG-UHFFFAOYSA-N,-2.181,294.56235,-56.56435,527.06513,6.1695,-1324.47938,-0.2333,-0.15574,-1324.53142,-0.23493,-0.15674,2203.044561398,-3064.57207,-0.26714,-0.18837
18462,18623,c1c(N)ncc(c12)cc3c(c2N)c(N)ncc3N,SXVARSXZTGSUNK-UHFFFAOYSA-N,-3.686,370.69371,-45.27886,642.81943,7.11947,-3064.5755,-0.26883,-0.19019,-3064.62111,-0.25056,-0.17167,3921.463034747,-1324.46895,-0.23367,-0.16026
18463,18624,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,SXZXHTSWPNQFCQ-UHFFFAOYSA-N,-0.834,219.38634,-13.11989,406.64403,5.18123,-967.5299,-0.21501,-0.14198,-967.53866,-0.21163,-0.13961,1260.775943197,-1512.84096,-0.23525,-0.16666
18464,18625,c1c(F)nc(F)c(c12)cc3c(c2F)cnc(F)c3,SZDOYPVXSXMBMP-UHFFFAOYSA-N,-4.17,377.64119,-53.60198,645.6611,7.14279,-3064.56721,-0.26521,-0.18671,-3064.6215,-0.25033,-0.17019,3873.498082481,-1136.09546,-0.23025,-0.15184
18465,18626,Oc1c(O)ncc(c12)cc3c(c2O)c(O)ncc3,TTZZBIKEFDQZBS-UHFFFAOYSA-N,-2.909,245.87723,-35.06785,446.89913,5.5116,-947.7003,-0.21864,-0.14106,-947.73147,-0.22121,-0.14592,1428.81721027,-2441.16135,-0.25613,-0.17763
18466,18627,O=S(=O)(O)c(c1)ncc(c12)c(S(=O)(=O)O)c3c(c2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,TUSMDPRBIGLPGI-UHFFFAOYSA-N,-1.043,439.36905,-43.28781,687.45222,7.48577,-4934.74872,-0.28274,-0.23136,-4934.79053,-0.2687,-0.21648,8049.200164728,-902.76114,-0.13646,-0.07429
18467,18628,Nc1cncc(c12)cc3c(c2)cncc3,TVDSUMSDFIMRTB-UHFFFAOYSA-N,-2.941,235.10154,-42.78081,436.19465,5.42375,-792.14701,-0.14114,-0.08807,-792.19038,-0.15429,-0.10054,1231.536479053,-721.24177,-0.18891,-0.11847
18468,18629,O=S(=O)(O)c1c(S(=O)(=O)O)nc(S(=O)(=O)O)c(c12)c(S(=O)(=O)O)c3c(c2)cncc3,TVTIJRQNJJRUEV-UHFFFAOYSA-N,-1.08,232.08422,-34.2634,429.34533,5.36754,-792.15797,-0.15448,-0.0863,-792.1943,-0.16466,-0.09723,1246.528205996,-1324.46359,-0.22898,-0.15794
18469,18630,O=C(O)c1c(C(=O)O)nc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cncc3C(=O)O,TVYSDDOHSVLODN-UHFFFAOYSA-N,-2.108,229.064,-34.0075,420.53769,5.29526,-792.13066,-0.15361,-0.08832,-792.16554,-0.16145,-0.09849,1260.488822941,-871.57047,-0.17381,-0.1061
18470,18631,O=S(=O)(O)c1c(S(=O)(=O)O)ncc(c12)cc3c(c2)c(S(=O)(=O)O)ncc3S(=O)(=O)O,TWCWXUAGWYNRHP-UHFFFAOYSA-N,-1.023,295.92529,-55.08561,523.01007,6.13622,-1324.47812,-0.22774,-0.15489,-1324.52793,-0.23045,-0.15997,2236.751461443,-868.38885,-0.21869,-0.13733
18471,18632,O=C(O)c(c1)ncc(c12)c(C(=O)O)c3c(c2C(=O)O)cncc3C(=O)O,TWFASEJDAXYVLY-UHFFFAOYSA-N,-3.119,296.37455,-36.86476,534.71017,6.23224,-1817.7567,-0.24449,-0.16017,-1817.79342,-0.23003,-0.14421,1991.161798028,-1512.85733,-0.2317,-0.15709
18472,18633,O=C(O)c1cnc(C(=O)O)c(c12)c(C(=O)O)c3c(c2C(=O)O)cncc3C(=O)O,TWYGNNJWDNUSMX-UHFFFAOYSA-N,-2.669,232.73902,-12.31424,428.78082,5.3629,-1165.84602,-0.22221,-0.15118,-1165.85453,-0.21454,-0.14318,1520.019860852,-4311.36218,-0.27483,-0.21581
18473,18634,O=C(O)c(c1)ncc(c12)c(C(=O)O)c3c(c2)cnc(c3)C(=O)O,TWZUZGDCNZIBDZ-UHFFFAOYSA-N,-2.897,220.46561,-40.94426,409.41222,5.20395,-946.72497,-0.17231,-0.10929,-946.76781,-0.18065,-0.11556,1395.119119636,-1324.47941,-0.23418,-0.15852
18474,18635,O=S(=O)(O)c1cnc(S(=O)(=O)O)c(c12)cc3c(c2)c(S(=O)(=O)O)ncc3,TXGHDDPCVHRYEG-UHFFFAOYSA-N,-1.2,211.70779,-27.88967,396.42096,5.09733,-796.40305,-0.18023,-0.11239,-796.4297,-0.18422,-0.11989,1129.946727762,-1512.84477,-0.22843,-0.15931
18475,18636,Nc1c(N)nc(N)c(c12)cc3c(c2N)c(N)nc(c3)N,TXUVXTWMNLBEOM-UHFFFAOYSA-N,-3.999,222.49144,-13.23776,414.66511,5.24706,-967.54503,-0.21743,-0.14547,-967.55448,-0.21211,-0.14053,1232.000726887,-681.51941,-0.16815,-0.10161
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19333,19494,c1c(F)cnc(c12)c(F)c3c(c2F)nccc3,APHAXTHJBUJOLR-UHFFFAOYSA-N,-3.805,204.77429,-24.08691,389.42977,5.03996,-646.08191,-0.19808,-0.11066,-646.10477,-0.20828,-0.11988,882.068038365,-1889.63081,-0.2408,-0.17385
19334,19495,c1c(N)cnc(c12)c(N)c3c(c2N)ncc(c3)N,APRFKIWQDHAYAX-UHFFFAOYSA-N,-3.53,236.07446,-12.75727,437.03904,5.43068,-1165.83556,-0.22116,-0.14097,-1165.84388,-0.21807,-0.1373,1516.101170813,-2441.17068,-0.25689,-0.1803
19335,19496,O=C(O)c1ccnc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,ATZGESRHTKLNPX-UHFFFAOYSA-N,-2.93,224.12998,-14.78001,418.93048,5.28207,-967.54129,-0.21767,-0.13196,-967.55222,-0.21779,-0.13132,1241.942535567,-967.54357,-0.21931,-0.13357
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19338,19499,Oc1c(O)cnc(c12)c(O)c3c(c2O)ncc(O)c3O,AYHDHROFNUOPSH-UHFFFAOYSA-N,-2.991,318.97933,-63.29451,558.99507,6.43155,-1512.86116,-0.22808,-0.15392,-1512.91911,-0.23366,-0.15807,2716.061841484,-1701.2607,-0.23809,-0.17549
19339,19500,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,BAQIZFXWAFVDAX-UHFFFAOYSA-N,-0.728,223.31343,-14.74695,417.31786,5.26883,-967.54766,-0.21797,-0.13187,-967.55849,-0.21959,-0.13197,1249.290264727,-946.74438,-0.16577,-0.10053
19340,19501,Oc1c(O)c(O)nc(c12)cc3c(c2)nc(O)c(c3)O,BCDYNKGOGHUXJZ-UHFFFAOYSA-N,-2.971,210.53706,-30.01388,399.08916,5.11923,-721.24513,-0.19664,-0.10669,-721.27578,-0.20592,-0.1153,984.49785933,-868.38096,-0.21225,-0.12893
19341,19502,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(c3)C(=O)O,BCFAFFWVYNCOIR-UHFFFAOYSA-N,-2.889,418.29152,-39.98762,681.56284,7.43743,-4311.3702,-0.28371,-0.21348,-4311.41106,-0.26591,-0.19482,6406.845147823,-1324.48037,-0.22536,-0.15398
19342,19503,Oc1c(O)c(O)nc(c12)cc3c(c2O)nccc3,BEHJICAUGDNVBN-UHFFFAOYSA-N,-2.974,344.99926,-32.04334,611.61653,6.8634,-3064.56955,-0.25855,-0.18959,-3064.60011,-0.24914,-0.17661,4163.248277942,-1097.06154,-0.16938,-0.09852
19343,19504,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,BEHQSCWALWQPDU-UHFFFAOYSA-N,-3.146,284.66077,-34.17311,503.8277,5.9788,-1817.75909,-0.24496,-0.16359,-1817.79304,-0.23858,-0.15283,2144.420428931,-721.25952,-0.1862,-0.11002
19344,19505,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,BGGFSJXXXZBVQS-UHFFFAOYSA-N,-2.265,315.6269,-56.57036,551.63191,6.37112,-1512.88945,-0.24333,-0.18037,-1512.94077,-0.25269,-0.17483,2676.855080446,-946.74063,-0.16959,-0.10189
19345,19506,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,BGMBWHAZTQGNBA-UHFFFAOYSA-N,-1.157,423.54827,-41.72974,680.0012,7.42462,-4311.37759,-0.28919,-0.22408,-4311.41929,-0.26995,-0.20198,6477.440991599,-1512.87518,-0.23188,-0.15988
19346,19507,c1cc(F)nc(c12)cc3c(c2F)ncc(F)c3F,BHLZLYBZTRQQMC-UHFFFAOYSA-N,-4.092,245.44338,-32.0477,449.649,5.53417,-947.7174,-0.2218,-0.15238,-947.74499,-0.23298,-0.1493,1419.075548876,-902.75,-0.14007,-0.07711
19347,19508,O=C(O)c(c1)cnc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,BIBMYZATPMOQQE-UHFFFAOYSA-N,-2.982,234.57035,-40.58771,433.70646,5.40333,-792.13772,-0.1616,-0.09003,-792.18071,-0.17354,-0.10428,1227.451901178,-1512.87782,-0.241,-0.17671
19348,19509,Fc1cc(F)nc(c12)cc3c(c2)ncc(F)c3F,BICAQXGEEMDJNZ-UHFFFAOYSA-N,-4.129,227.62782,-36.54556,426.14519,5.34127,-736.84488,-0.16498,-0.0889,-736.88192,-0.17856,-0.10265,1100.847291124,-1172.22818,-0.16875,-0.09252
19349,19510,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)cc3C(=O)O,BIYAIGRJSMKDRH-UHFFFAOYSA-N,-2.172,316.21396,-58.67216,552.50579,6.37829,-1512.87891,-0.23192,-0.17187,-1512.93235,-0.24496,-0.17087,2679.116405814,-1701.24717,-0.23814,-0.16891
19350,19511,c1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)cc3,BLSJNKHHYZMWRY-UHFFFAOYSA-N,-2.901,220.1502,-33.1994,413.80436,5.24,-871.57677,-0.1785,-0.10124,-871.61067,-0.18929,-0.11078,1241.076719023,-847.46129,-0.15006,-0.0801
19351,19512,c1c(F)cnc(c12)c(F)c3c(c2)nccc3F,BOWBYOVHVIILBT-UHFFFAOYSA-N,-3.762,456.17708,-47.6649,712.09955,7.68804,-4934.77014,-0.29109,-0.22427,-4934.81844,-0.27602,-0.20552,7920.395053167,-1512.87597,-0.23207,-0.16074
19352,19513,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,BPDFBGCEEUAQGK-UHFFFAOYSA-N,-3.147,225.01183,-42.50072,419.86538,5.28974,-946.72544,-0.17346,-0.09691,-946.77172,-0.18545,-0.10786,1365.983986491,-1066.70297,-0.22516,-0.13695
19353,19514,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)ncc(O)c3O,BRWBSOXRQVWBDK-UHFFFAOYSA-N,-2.866,211.30928,-15.07028,398.65674,5.11568,-769.23602,-0.21355,-0.12472,-769.24691,-0.21856,-0.12867,994.298857499,-871.56582,-0.17674,-0.1019
19354,19515,c1cc(O)nc(c12)c(O)c3c(c2)nccc3,BSMOYVNSDMUTCN-UHFFFAOYSA-N,-3.22,243.97527,-33.80715,447.22492,5.51427,-847.46651,-0.13927,-0.07836,-847.50397,-0.15616,-0.09189,1383.172876847,-2441.14899,-0.25308,-0.17781
19355,19516,c1c(O)c(O)nc(c12)c(O)c3c(c2O)nccc3O,BUBREDKEAXEKOD-UHFFFAOYSA-N,-2.776,352.69396,-34.39418,589.75757,6.68401,-3064.59253,-0.27022,-0.1955,-3064.62666,-0.2584,-0.17714,4112.502138605,-847.45063,-0.14597,-0.07981
19356,19517,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)nc(C(=O)O)cc3C(=O)O,BUOIZWHYIKGGBN-UHFFFAOYSA-N,-2.93,273.02624,-42.91525,494.9519,5.90596,-1136.111,-0.22654,-0.16052,-1136.14899,-0.23786,-0.15651,1760.799537352,-3064.59156,-0.27251,-0.19137
19357,19518,Nc1c(N)cnc(c12)c(N)c3c(c2N)ncc(N)c3N,BUSINHWQHOCGFB-UHFFFAOYSA-N,-4.137,349.65829,-29.36706,596.93404,6.7429,-3064.581,-0.26189,-0.18866,-3064.60709,-0.24794,-0.17575,3934.393548343,-792.15152,-0.16182,-0.0833
19358,19519,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3C(=O)O,BUYKLBPQKTUGMN-UHFFFAOYSA-N,-2.842,271.5646,-41.44695,490.07537,5.86594,-1136.11243,-0.22734,-0.16174,-1136.14908,-0.23922,-0.15822,1767.221983568,-2441.16647,-0.24867,-0.17147
19359,19520,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)c(O)c3O,BVGJOIHXFWBJGO-UHFFFAOYSA-N,-2.9,226.21215,-13.59701,424.43562,5.32724,-967.55999,-0.22588,-0.13318,-967.56948,-0.22389,-0.13057,1213.761166455,-681.53947,-0.17084,-0.08969
19360,19521,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3C(=O)O,BWAWXGNWQNPZGX-UHFFFAOYSA-N,-2.15,254.76941,-45.33281,463.11913,5.64471,-902.76385,-0.13116,-0.07358,-902.8119,-0.15132,-0.08869,1499.003797216,-1817.75534,-0.23895,-0.15559
19361,19522,Nc1c(N)c(N)nc(c12)cc3c(c2N)nc(N)cc3,BXIKZMFMUCSYCU-UHFFFAOYSA-N,-3.971,229.48027,-13.73717,426.35562,5.343,-1066.67611,-0.21499,-0.13817,-1066.68569,-0.21445,-0.13655,1380.784239695,-796.42573,-0.19413,-0.10369
19362,19523,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nc(C(=O)O)cc3C(=O)O,BXLVOTKOALMGTO-UHFFFAOYSA-N,-2.951,312.45708,-29.78964,534.86543,6.23352,-2441.15724,-0.2563,-0.18639,-2441.18651,-0.24943,-0.1732,3164.022332376,-769.22634,-0.20749,-0.12367
19363,19524,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)nc(F)cc3,BYIZCOCTTCEEBM-UHFFFAOYSA-N,-4.467,219.24551,-14.5546,413.11747,5.23436,-868.39456,-0.21476,-0.12998,-868.40571,-0.21603,-0.13009,1105.251575973,-792.13999,-0.15094,-0.08734
19364,19525,c1c(O)c(O)nc(c12)c(O)c3c(c2)ncc(c3)O,BYUVGDKEHBMBCF-UHFFFAOYSA-N,-2.912,312.41942,-58.69616,547.1012,6.33393,-1512.87239,-0.23063,-0.16852,-1512.92565,-0.24287,-0.16716,2739.396849561,-847.45641,-0.139,-0.07942
19365,19526,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2S(=O)(=O)O)nccc3,BZHAAUQUHZBDGG-UHFFFAOYSA-N,-1.108,213.78221,-14.35743,404.59555,5.16442,-769.23168,-0.21296,-0.12698,-769.24211,-0.21471,-0.12874,970.638918613,-1194.34327,-0.23193,-0.14488
19366,19527,Nc1c(N)cnc(c12)c(N)c3c(c2N)nccc3N,CBJOJVHHCAGBPZ-UHFFFAOYSA-N,-4.167,252.08961,-44.86612,460.28725,5.62147,-902.76941,-0.14854,-0.06968,-902.81757,-0.1662,-0.08478,1505.843252141,-1021.92503,-0.17748,-0.10029
19367,19528,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,CDPXNEJOOBVERD-UHFFFAOYSA-N,-0.842,427.9063,-38.08778,690.72266,7.51261,-4311.42064,-0.29143,-0.21349,-4311.45854,-0.27289,-0.19142,6306.609776823,-2441.15464,-0.2466,-0.17361
19368,19529,Nc1cc(N)nc(c12)cc3c(c2)ncc(N)c3N,CFLBTSBMUACTSZ-UHFFFAOYSA-N,-3.673,229.47779,-35.41021,430.35517,5.37583,-736.84266,-0.16419,-0.08583,-736.87881,-0.1758,-0.10132,1088.938461311,-871.55036,-0.17866,-0.10114
19369,19530,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2)nccc3S(=O)(=O)O,CGMDAAUUURAJNO-UHFFFAOYSA-N,-1.09,385.94591,-39.9342,647.20247,7.15544,-3687.96503,-0.28014,-0.20665,-3688.00609,-0.25946,-0.18725,5242.211955802,-721.26885,-0.19617,-0.10878
19370,19531,c1cc(N)nc(c12)cc3c(c2)ncc(c3)N,CGXQQAAHOGEGLY-UHFFFAOYSA-N,-2.019,337.49598,-68.17336,588.24988,6.67163,-1701.25466,-0.23491,-0.17364,-1701.31626,-0.24392,-0.17308,3241.577636662,-1165.8331,-0.22001,-0.13867
19371,19532,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3S(=O)(=O)O,CHUGZLOGXDTMDJ-UHFFFAOYSA-N,-1.916,220.01967,-36.50898,411.85598,5.22401,-871.5581,-0.17457,-0.10324,-871.59616,-0.18556,-0.1141,1239.057107363,-792.14971,-0.16436,-0.08323
19372,19533,c1c(O)c(O)nc(c12)cc3c(c2)nc(O)cc3,CHXPJKOCHGKPMF-UHFFFAOYSA-N,-3.118,342.08439,-70.93039,592.63155,6.70759,-1701.25227,-0.23069,-0.16309,-1701.31659,-0.23848,-0.16719,3188.719134349,-1324.50577,-0.24012,-0.17885
19373,19534,Fc1ccnc(c12)cc3c(c2F)nccc3,CIOOZXOUUUGLOV-UHFFFAOYSA-N,-3.682,228.71353,-34.29584,427.91671,5.35581,-736.85532,-0.14583,-0.08119,-736.88886,-0.16265,-0.09559,1108.304749105,-947.71498,-0.22088,-0.15464
19374,19535,Nc1c(N)cnc(c12)c(N)c3c(c2)ncc(c3)N,CLUMFRIBQJKHBZ-UHFFFAOYSA-N,-3.681,364.12714,-37.88503,624.24214,6.96701,-3064.59392,-0.27177,-0.18964,-3064.63166,-0.2536,-0.17025,3939.178333587,-646.08145,-0.1981,-0.11066
19375,19536,Nc1cc(N)nc(c12)c(N)c3c(c2N)ncc(c3)N,CNEYIDDBKBXYCG-UHFFFAOYSA-N,-4.005,298.01485,-54.35366,529.17222,6.1868,-1324.48305,-0.22773,-0.15341,-1324.53221,-0.2321,-0.15805,2227.495667453,-1165.83554,-0.22116,-0.14098
19376,19537,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3,COVAWAKRQLYFCS-UHFFFAOYSA-N,-3.099,210.28817,-23.8419,401.27415,5.13716,-626.2375,-0.18515,-0.10206,-626.25923,-0.19663,-0.1126,872.288832366,-967.54071,-0.21767,-0.13197
19377,19538,Oc1cc(O)nc(c12)c(O)c3c(c2O)nc(O)cc3O,CPTJZXCLMDLAEL-UHFFFAOYSA-N,-2.949,321.31322,-60.38535,565.36268,6.4838,-1512.8797,-0.2339,-0.16851,-1512.9358,-0.24487,-0.1659,2627.050905966,-946.72929,-0.16368,-0.10201
19378,19539,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3,CRNUABXQTWIUHP-UHFFFAOYSA-N,-1.021,212.58615,-14.65594,402.51267,5.14733,-769.24464,-0.21578,-0.12502,-769.25555,-0.21932,-0.12735,987.766260904,-3064.59393,-0.27049,-0.19028
19379,19540,Oc1c(O)cnc(c12)cc3c(c2)ncc(O)c3O,CRPMKZNUJFMMNA-UHFFFAOYSA-N,-3.106,219.21998,-27.31903,413.79002,5.23988,-681.54114,-0.18362,-0.09656,-681.56849,-0.19405,-0.10837,983.009808802,-1512.86205,-0.22802,-0.15391
19380,19541,c1cc(O)nc(c12)cc3c(c2)nc(O)cc3,CRQMNMDPAILEOK-UHFFFAOYSA-N,-2.945,217.63547,-31.51901,407.14466,5.18534,-871.56744,-0.18034,-0.10519,-871.60056,-0.18981,-0.11229,1257.619960874,-967.54719,-0.21801,-0.13192
19381,19542,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nccc3F,CTHFTDXNRNLMFB-UHFFFAOYSA-N,-4.589,266.44674,-40.68064,479.69504,5.78075,-1136.09971,-0.22386,-0.15675,-1136.13598,-0.23678,-0.15572,1833.050162455,-721.24512,-0.19665,-0.10669
19382,19543,Nc1c(N)c(N)nc(c12)cc3c(c2)nccc3N,CUBXPOQBUITJJI-UHFFFAOYSA-N,-3.66,302.88075,-55.47169,546.51784,6.32915,-1324.48536,-0.23156,-0.14912,-1324.53636,-0.23276,-0.15045,2133.110277058,-4311.37036,-0.28369,-0.21343
19383,19544,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(c3)C(=O)O,CUNABVFLIGHMOU-UHFFFAOYSA-N,-2.736,295.21072,-49.08624,523.41234,6.13953,-1324.49929,-0.22908,-0.1726,-1324.54274,-0.242,-0.1702,2198.864024271,-3064.56967,-0.25855,-0.18957
19384,19545,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3,CVDMHRSHACYRQI-UHFFFAOYSA-N,-3.13,271.4415,-44.15817,491.71943,5.87943,-1136.0885,-0.22142,-0.14185,-1136.12901,-0.2266,-0.14873,1827.710560431,-1817.75915,-0.24497,-0.16359
19385,19546,Oc1ccnc(c12)cc3c(c2)nccc3,CVMUGJVSVKJLCL-UHFFFAOYSA-N,-3.133,400.23196,-43.25509,678.32501,7.41086,-3687.98846,-0.28015,-0.20227,-3688.03255,-0.26064,-0.18229,5075.466698564,-1512.88999,-0.24344,-0.18039
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19441,19602,Nc1cc(N)nc(c12)cc3c(c2N)nc(N)cc3N,FZNKUHVZUBVZMV-UHFFFAOYSA-N,-3.988,206.73886,-15.01485,393.38028,5.07238,-670.07716,-0.20906,-0.12171,-670.08855,-0.21389,-0.12605,869.265630102,-1701.24761,-0.2311,-0.15742
19442,19603,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,GAIVKQCPBCLFNG-UHFFFAOYSA-N,-2.973,227.37934,-36.64844,424.23754,5.32562,-736.83205,-0.16248,-0.09215,-736.8693,-0.17399,-0.10674,1098.161413764,-847.45086,-0.14979,-0.08206
19443,19604,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,GBEPLQKPLZFSQN-UHFFFAOYSA-N,-3.028,215.74972,-30.26587,406.03868,5.17627,-796.41518,-0.18171,-0.10657,-796.44518,-0.19054,-0.1142,1111.126783184,-1021.89577,-0.16135,-0.09596
19444,19605,Fc1c(F)cnc(c12)cc3c(c2)ncc(F)c3F,GBRAUXZWPFTAFF-UHFFFAOYSA-N,-4.123,234.63523,-32.98361,433.21315,5.39928,-792.14983,-0.15241,-0.08563,-792.18469,-0.16587,-0.09796,1244.335497023,-871.57051,-0.18529,-0.09756
19445,19606,O=C(O)c1ccnc(c12)cc3c(c2C(=O)O)nccc3,GCAIYFQSTARTOA-UHFFFAOYSA-N,-2.926,209.74266,-19.51282,398.44618,5.11396,-721.26323,-0.18731,-0.11019,-721.28077,-0.1957,-0.11621,1000.138798393,-1324.48105,-0.22708,-0.15163
19446,19607,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,GCRGHSMMHHXCML-UHFFFAOYSA-N,-1.101,294.66262,-52.14251,527.0508,6.16939,-1324.48039,-0.22581,-0.15176,-1324.5278,-0.23229,-0.15762,2220.89586239,-1817.75981,-0.2436,-0.15943
19447,19608,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,GDANUYMXUXASIR-UHFFFAOYSA-N,-0.762,273.0415,-43.23408,494.76322,5.90441,-1136.1005,-0.22699,-0.14726,-1136.13888,-0.23076,-0.15085,1762.418274983,-1066.69185,-0.21642,-0.13501
19448,19609,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)ncc(N)c3N,GDKCGRJDAPJDLR-UHFFFAOYSA-N,-4.158,221.53822,-34.88173,418.39657,5.27768,-871.58413,-0.18758,-0.09996,-871.61857,-0.19814,-0.10961,1227.107526513,-736.83707,-0.16786,-0.09172
19449,19610,Nc1c(N)cnc(c12)c(N)c3c(c2N)ncc(c3)N,GECHAOMWZWLDAM-UHFFFAOYSA-N,-4.117,218.14845,-32.58474,410.19738,5.21039,-681.53217,-0.17465,-0.09618,-681.56505,-0.18648,-0.1084,984.611620874,-721.25417,-0.18875,-0.11475
19450,19611,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)ncc(F)c3,GEGPNAINCFCGSW-UHFFFAOYSA-N,-4.523,317.91945,-62.39332,559.81766,6.4383,-1512.86343,-0.22927,-0.15384,-1512.92081,-0.23564,-0.157,2693.957345451,-792.14796,-0.16178,-0.08448
19451,19612,Oc1cc(O)nc(c12)c(O)c3c(c2)nccc3O,GEOFFDVQVKSEGG-UHFFFAOYSA-N,-3.025,341.06859,-43.8429,598.4883,6.75566,-2441.17011,-0.25376,-0.17303,-2441.2142,-0.23887,-0.16014,2865.592071472,-2441.16856,-0.25124,-0.17349
19452,19613,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,GFEPVCPQAUFIDA-UHFFFAOYSA-N,-2.225,224.99477,-29.16505,418.82882,5.28123,-736.83978,-0.16263,-0.09151,-736.87059,-0.17549,-0.10217,1120.380524905,-736.83555,-0.14553,-0.09581
19453,19614,Nc1c(N)c(N)nc(c12)cc3c(c2N)ncc(c3)N,GFFLTWGYYDAXLV-UHFFFAOYSA-N,-3.956,306.87065,-55.48372,550.49697,6.3618,-1512.87551,-0.24467,-0.17836,-1512.92731,-0.24951,-0.17663,2784.331630147,-792.14189,-0.14678,-0.09157
19454,19615,c1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)c(c3)O,GFGQYBSHNVWEBT-UHFFFAOYSA-N,-2.871,318.67952,-62.28388,563.88772,6.4717,-1512.86927,-0.23208,-0.15497,-1512.92677,-0.23736,-0.16023,2650.164371036,-1136.104,-0.22296,-0.16588
19455,19616,Oc1c(O)c(O)nc(c12)cc3c(c2)nccc3O,GGRSBUSIGRYBJR-UHFFFAOYSA-N,-2.969,246.6735,-41.21862,454.30796,5.5724,-847.46262,-0.14774,-0.07537,-847.50736,-0.16586,-0.09062,1350.860530474,-868.38506,-0.21325,-0.12987
19456,19617,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2C(=O)O)ncc(c3)C(=O)O,GHBMBUXKKPDLCY-UHFFFAOYSA-N,-3.07,225.95167,-42.42661,423.21015,5.31719,-946.72556,-0.17876,-0.0957,-946.76999,-0.19127,-0.10872,1359.574466081,-721.25514,-0.19579,-0.10691
19457,19618,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nc(cc3)S(=O)(=O)O,GIPBEOWEXNCSQS-UHFFFAOYSA-N,-2.356,229.43665,-13.37,426.17125,5.34149,-1066.68882,-0.22178,-0.13552,-1066.69778,-0.22089,-0.13401,1380.250900642,-967.53224,-0.21226,-0.13574
19458,19619,Fc1cc(F)nc(c12)c(F)c3c(c2F)nccc3F,GJRQTWWGFATNOQ-UHFFFAOYSA-N,-4.289,209.84654,-23.12221,398.27716,5.11257,-626.22561,-0.18528,-0.10605,-626.24758,-0.19205,-0.11657,870.571373324,-1165.85469,-0.22332,-0.14044
19459,19620,Nc1c(N)cnc(c12)cc3c(c2)nccc3N,GKEYXKXBVQOLCD-UHFFFAOYSA-N,-3.402,344.88839,-68.45,598.60315,6.7566,-1701.26488,-0.23669,-0.17275,-1701.32847,-0.24795,-0.17127,3153.211724413,-847.4659,-0.14488,-0.07246
19460,19621,Oc1ccnc(c12)cc3c(c2O)nccc3,GKJDYQJUIKPVLF-UHFFFAOYSA-N,-3.152,226.57037,-42.75215,426.07803,5.34072,-946.74349,-0.18361,-0.09447,-946.78762,-0.19671,-0.10606,1357.934683866,-3687.98616,-0.28091,-0.20932
19461,19622,c1c(N)c(N)nc(c12)cc3c(c2)ncc(N)c3N,GKUHVVITVQTCIX-UHFFFAOYSA-N,-3.6,208.8626,-23.4684,394.89215,5.08479,-721.24886,-0.18413,-0.10717,-721.27176,-0.19483,-0.1164,1009.279546677,-3064.5651,-0.25836,-0.18345
19462,19623,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2)ncc(c3)S(=O)(=O)O,GLBWBZHAAUQJDX-UHFFFAOYSA-N,-1.068,248.5972,-35.36316,451.53031,5.54961,-902.76131,-0.14379,-0.07354,-902.79824,-0.15694,-0.08639,1534.996104576,-868.38882,-0.21467,-0.12899
19463,19624,c1c(N)cnc(c12)c(N)c3c(c2N)nccc3,GMGWQOVINFEPAH-UHFFFAOYSA-N,-3.412,315.00083,-61.16775,554.52591,6.39487,-1512.85807,-0.22564,-0.15485,-1512.91411,-0.23469,-0.15916,2732.570331197,-2441.15661,-0.25859,-0.17957
19464,19625,Nc1c(N)cnc(c12)c(N)c3c(c2N)nccc3,GOGYVPGERGPDGO-UHFFFAOYSA-N,-3.688,219.764,-31.36161,412.23782,5.22714,-871.5624,-0.16594,-0.10883,-871.59451,-0.1758,-0.11599,1245.449099758,-792.15541,-0.15359,-0.08105
19465,19626,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3,GPCQZJLFZHKWAF-UHFFFAOYSA-N,-2.929,243.70937,-38.33385,447.12515,5.51345,-847.45234,-0.14861,-0.07938,-847.49348,-0.16395,-0.09267,1367.021681515,-967.56581,-0.22571,-0.13377
19466,19627,c1c(F)cnc(c12)cc3c(c2F)nccc3F,GPKJEOZROCHDKL-UHFFFAOYSA-N,-3.7,234.23202,-33.65596,433.06718,5.39808,-792.139,-0.15316,-0.08837,-792.17456,-0.16634,-0.10102,1239.998610308,-902.75649,-0.14731,-0.07553
19467,19628,Oc1cc(O)nc(c12)cc3c(c2)nccc3,GPYUEMYTABZGMR-UHFFFAOYSA-N,-3.111,293.71517,-51.5891,532.36615,6.21301,-1324.4932,-0.23457,-0.16332,-1324.54081,-0.24063,-0.16146,2214.010245484,-792.15927,-0.15804,-0.07608
19468,19629,c1c(F)cnc(c12)c(F)c3c(c2F)ncc(F)c3,GSEWODZHPLXSLU-UHFFFAOYSA-N,-4.212,215.23911,-19.35186,401.64424,5.1402,-681.53024,-0.14044,-0.09831,-681.54751,-0.15016,-0.10763,1016.226042302,-792.15811,-0.16684,-0.07977
19469,19630,c1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)cc3F,GSUVLBBHJKHMJT-UHFFFAOYSA-N,-4.837,241.21591,-32.13805,440.79504,5.4615,-847.45262,-0.14469,-0.08577,-847.48601,-0.15768,-0.0983,1395.479571579,-868.38294,-0.21207,-0.12752
19470,19631,c1c(N)c(N)nc(c12)cc3c(c2N)nc(N)cc3N,GTGOLCVWAIFEEP-UHFFFAOYSA-N,-3.982,230.69008,-13.10289,429.62028,5.36979,-1066.68682,-0.22181,-0.13672,-1066.69566,-0.21918,-0.13404,1366.44806433,-2441.17924,-0.25674,-0.17044
19471,19632,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,GTKFDZCGISQPQX-UHFFFAOYSA-N,-0.815,314.54134,-61.74561,555.83087,6.40558,-1512.85956,-0.22849,-0.15366,-1512.91665,-0.23591,-0.15939,2742.08647917,-792.15463,-0.14625,-0.08704
19472,19633,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3S(=O)(=O)O,GVENEWSUPXHAIY-UHFFFAOYSA-N,-1.068,218.58699,-33.33441,413.52893,5.23774,-681.5435,-0.17134,-0.09196,-681.57602,-0.18505,-0.10406,986.951700553,-868.39268,-0.21916,-0.12955
19473,19634,c1c(F)c(F)nc(c12)c(F)c3c(c2)nccc3,GVJWQZPDVDVOGU-UHFFFAOYSA-N,-3.868,225.86838,-14.09328,423.34938,5.31833,-967.5551,-0.22107,-0.13331,-967.56559,-0.21938,-0.13099,1225.09746924,-946.72828,-0.16801,-0.1082
19474,19635,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3,GWXNRBOOPXCEED-UHFFFAOYSA-N,-1.145,324.48491,-34.79444,567.44994,6.50093,-2441.1768,-0.25403,-0.16885,-2441.21005,-0.24224,-0.15714,2955.7764426,-4934.76242,-0.28831,-0.22083
19475,19636,c1c(N)c(N)nc(c12)cc3c(c2N)nccc3N,GXJSGXCTOWGHSG-UHFFFAOYSA-N,-3.678,216.39216,-38.42813,408.25618,5.19446,-796.40059,-0.19095,-0.1034,-796.4409,-0.19921,-0.1131,1090.88942305,-947.70414,-0.218,-0.1358
19476,19637,Fc1cc(F)nc(c12)cc3c(c2)nc(F)cc3F,GXNMLOFJYFCARK-UHFFFAOYSA-N,-4.177,214.80997,-28.16553,405.72648,5.1737,-796.42272,-0.18268,-0.10307,-796.45069,-0.19352,-0.11191,1120.918576209,-796.43226,-0.18438,-0.10686
19477,19638,Nc1c(N)c(N)nc(c12)cc3c(c2N)ncc(N)c3N,GXZGSCZDCCQNOZ-UHFFFAOYSA-N,-4.012,251.52375,-40.20131,457.64719,5.5998,-902.75677,-0.13542,-0.0759,-902.79931,-0.15197,-0.08951,1514.105543365,-871.55872,-0.18272,-0.09909
19478,19639,c1c(N)c(N)nc(c12)cc3c(c2)nc(N)cc3N,GYNGVAMSWUWZPS-UHFFFAOYSA-N,-3.612,274.43223,-44.87668,499.40882,5.94253,-1136.09838,-0.2256,-0.14531,-1136.13847,-0.22898,-0.15015,1771.554090193,-3688.00067,-0.28032,-0.20668
19479,19640,c1c(N)c(N)nc(c12)cc3c(c2)nc(N)c(c3)N,GZCLGHNEHDUIRC-UHFFFAOYSA-N,-3.237,225.31251,-26.08325,420.75021,5.297,-736.85186,-0.16397,-0.09074,-736.87933,-0.17747,-0.10191,1125.084937819,-1066.68899,-0.22185,-0.1355
19480,19641,Fc1ccnc(c12)cc3c(c2F)nccc3F,GZIVEMONFISWJD-UHFFFAOYSA-N,-3.724,225.79878,-12.75313,423.14038,5.31662,-967.54091,-0.22327,-0.13357,-967.54919,-0.22137,-0.13182,1218.614044735,-847.45934,-0.15219,-0.07588
19481,19642,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(c3)S(=O)(=O)O,HAKDMPUAIXAWFG-UHFFFAOYSA-N,-1.225,218.75939,-14.16521,411.41485,5.22039,-868.38928,-0.21453,-0.12897,-868.39988,-0.21586,-0.12972,1112.151386488,-847.45536,-0.13625,-0.07611
19482,19643,Nc1cc(N)nc(c12)c(N)c3c(c2N)nccc3,HATCDRCOIXJJHA-UHFFFAOYSA-N,-3.69,231.21429,-13.234,431.02131,5.38129,-1066.69249,-0.21803,-0.13837,-1066.7016,-0.21587,-0.13562,1366.404019927,-670.07685,-0.20908,-0.12173
19483,19644,c1cc(F)nc(c12)cc3c(c2)ncc(F)c3F,HCDDVYQSBNDXDY-UHFFFAOYSA-N,-3.712,298.93594,-54.79261,538.42905,6.26276,-1324.48338,-0.22826,-0.15132,-1324.53367,-0.23144,-0.15662,2191.053421518,-736.83173,-0.16252,-0.09218
19484,19645,Oc1c(O)cnc(c12)c(O)c3c(c2O)ncc(c3)O,HCMYUPHVHJJAAK-UHFFFAOYSA-N,-2.814,219.24489,-22.93844,408.77768,5.19874,-759.32021,-0.21566,-0.14186,-759.33986,-0.22637,-0.14135,1102.624025156,-796.41471,-0.18172,-0.10659
19485,19646,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,HDEMOLVTFWKOFE-UHFFFAOYSA-N,-0.77,214.18756,-20.94576,402.15596,5.1444,-796.42355,-0.1712,-0.1091,-796.44375,-0.18053,-0.11512,1133.514052811,-792.14982,-0.1524,-0.08563
19486,19647,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2)nccc3,HDGGXDCSUWULMJ-UHFFFAOYSA-N,-3.159,251.3323,-35.49869,464.87682,5.65914,-947.704,-0.21954,-0.1345,-947.73572,-0.2231,-0.13831,1405.142964719,-721.26326,-0.18729,-0.11018
19487,19648,c1cc(O)nc(c12)cc3c(c2O)nc(O)cc3,HEJNZZMUWXMQLY-UHFFFAOYSA-N,-3.213,291.71923,-34.25037,522.511,6.13213,-1817.75265,-0.23687,-0.15639,-1817.78592,-0.2307,-0.15163,2106.07857129,-1324.48106,-0.22582,-0.15177
19488,19649,c1c(O)c(O)nc(c12)cc3c(c2)ncc(O)c3O,HEOQSCLZNYCBQO-UHFFFAOYSA-N,-3.004,225.83598,-13.27248,423.6325,5.32065,-967.55232,-0.22533,-0.13301,-967.56161,-0.22362,-0.13045,1221.354332173,-1136.10113,-0.22693,-0.14722
19489,19650,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,HEVQNFVTTZUUOE-UHFFFAOYSA-N,-0.708,222.99373,-28.27226,414.69043,5.24727,-736.84542,-0.16403,-0.0884,-736.87515,-0.17574,-0.09887,1132.486628789,-871.58417,-0.18757,-0.09996
19490,19651,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)nccc3F,HFGGYHYAGHMMKI-UHFFFAOYSA-N,-4.371,352.81347,-36.08543,588.82526,6.67636,-3064.5736,-0.27502,-0.20259,-3064.6099,-0.2588,-0.18233,4119.812628468,-681.53192,-0.17456,-0.09622
19491,19652,Nc1cc(N)nc(c12)cc3c(c2N)ncc(N)c3N,HFZAFQTYIUTMLK-UHFFFAOYSA-N,-3.966,229.90236,-13.75654,427.57432,5.353,-1066.69372,-0.2216,-0.13638,-1066.70326,-0.22081,-0.1344,1373.376748996,-1512.86404,-0.22928,-0.15384
19492,19653,c1c(N)c(N)nc(c12)c(N)c3c(c2N)nccc3N,HGRCTIVKZIHJAW-UHFFFAOYSA-N,-4.103,214.67668,-19.42771,401.80949,5.14156,-871.58585,-0.17837,-0.10689,-871.60462,-0.1823,-0.11117,1282.5367844,-2441.16988,-0.25378,-0.17306
19493,19654,c1c(F)cnc(c12)cc3c(c2)nccc3,HGXSNJGRKZOHAG-UHFFFAOYSA-N,-3.564,220.45582,-37.82565,413.62124,5.23849,-871.56697,-0.17899,-0.10277,-871.60704,-0.1885,-0.1112,1229.677820882,-736.83948,-0.16264,-0.09155
19494,19655,Nc1c(N)cnc(c12)cc3c(c2)ncc(c3)N,HHYCGEIXEIHPJI-UHFFFAOYSA-N,-3.243,392.02833,-43.09311,665.79459,7.30803,-3687.97096,-0.27766,-0.21053,-3688.01469,-0.26466,-0.1929,5198.562510962,-1512.87614,-0.24479,-0.17835
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19496,19657,c1cc(N)nc(c12)c(N)c3c(c2)ncc(N)c3N,HLIIURLCVCIUIB-UHFFFAOYSA-N,-3.696,330.64436,-40.56664,568.52688,6.50977,-2441.16267,-0.25875,-0.17303,-2441.20388,-0.24467,-0.1596,2960.775960342,-847.46273,-0.14776,-0.07537
19497,19658,c1cc(O)nc(c12)cc3c(c2O)nccc3,HQXTVOVYAIRDJQ-UHFFFAOYSA-N,-3.189,363.09609,-40.12802,628.49378,7.00191,-3064.57353,-0.27232,-0.19445,-3064.61433,-0.25326,-0.1756,4017.590827029,-946.72556,-0.17876,-0.09571
19498,19659,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)nccc3C(=O)O,HRDGFQNDXCFCDV-UHFFFAOYSA-N,-3.043,235.99638,-33.39149,437.0516,5.43078,-792.16301,-0.15353,-0.08205,-792.19927,-0.16988,-0.09498,1240.455405708,-1066.68883,-0.2218,-0.13553
19499,19660,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2)ncc(c3)C(=O)O,HRJZHDSSGMIFCX-UHFFFAOYSA-N,-2.927,327.28968,-42.81663,577.24424,6.58131,-2441.16847,-0.25537,-0.17789,-2441.21177,-0.24797,-0.1643,2965.09678162,-626.22562,-0.18529,-0.10605
19500,19661,Oc1c(O)c(O)nc(c12)cc3c(c2)nc(O)cc3,HROGOOLTZJOPIF-UHFFFAOYSA-N,-2.964,218.09286,-26.76669,408.79509,5.19889,-681.54232,-0.15663,-0.09252,-681.56761,-0.16854,-0.10428,999.026257492,-1701.26555,-0.23666,-0.17273
19501,19662,c1c(N)cnc(c12)cc3c(c2)nccc3N,HVYYKUMIDPTZDW-UHFFFAOYSA-N,-2.703,237.64138,-37.95659,441.06811,5.46374,-792.15999,-0.1504,-0.07884,-792.19957,-0.16896,-0.09346,1227.451674671,-946.74353,-0.1836,-0.09447
19502,19663,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(c3)C(=O)O,HWEGKGYELIQTBS-UHFFFAOYSA-N,-2.953,270.09024,-42.18067,491.91802,5.88106,-1136.10352,-0.22321,-0.16386,-1136.14124,-0.23626,-0.16056,1793.39021083,-721.24888,-0.18412,-0.10717
19503,19664,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nc(cc3)S(=O)(=O)O,HWHLZYOJZTWYJG-UHFFFAOYSA-N,-1.064,222.88928,-28.77044,414.28398,5.24393,-946.74412,-0.17092,-0.10469,-946.77333,-0.17748,-0.11015,1393.865981426,-902.76081,-0.1438,-0.07357
19504,19665,c1c(N)cnc(c12)c(N)c3c(c2)nccc3N,HWJYBEQQBKBYFZ-UHFFFAOYSA-N,-3.432,224.76628,-14.54673,421.38395,5.3022,-967.55611,-0.21576,-0.13417,-967.56758,-0.21622,-0.13238,1242.972288198,-1512.85879,-0.22562,-0.15487
19505,19666,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3C(=O)O,HWOAVDOZYOYNCT-UHFFFAOYSA-N,-2.726,223.01223,-36.37081,415.08563,5.25051,-946.72257,-0.17345,-0.10387,-946.76072,-0.18352,-0.11165,1382.479116907,-871.56236,-0.16593,-0.10884
19506,19667,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)ncc(C(=O)O)c3C(=O)O,HWSQCUWQNKJYOR-UHFFFAOYSA-N,-2.921,259.26176,-41.11711,468.36555,5.68777,-958.07266,-0.13817,-0.06581,-958.11715,-0.15421,-0.08053,1665.733726127,-847.45236,-0.14863,-0.0794
19507,19668,c1c(N)c(N)nc(c12)cc3c(c2N)nc(N)c(c3)N,HWXHEDKMKCVRCO-UHFFFAOYSA-N,-3.987,383.63713,-89.23899,659.00991,7.25235,-2078.00947,-0.23629,-0.16384,-2078.09161,-0.24365,-0.16912,4354.278303331,-792.13898,-0.15315,-0.08835
19508,19669,Oc1c(O)c(O)nc(c12)cc3c(c2)ncc(O)c3O,HYFDVKDNUUVMHI-UHFFFAOYSA-N,-2.886,218.75186,-30.09244,409.05844,5.20105,-871.57859,-0.1798,-0.10761,-871.60868,-0.18747,-0.11233,1250.769736961,-1324.49411,-0.23466,-0.16332
19509,19670,Fc1c(F)c(F)nc(c12)cc3c(c2F)nccc3F,HYHGNZCPQVNURJ-UHFFFAOYSA-N,-4.371,226.99008,-30.44319,422.51773,5.31151,-736.84694,-0.16023,-0.09028,-736.87854,-0.1741,-0.10279,1114.751189045,-681.5299,-0.14045,-0.09832
19510,19671,c1c(N)cnc(c12)cc3c(c2)nccc3,HYMMBUVIIBKJAG-UHFFFAOYSA-N,-2.64,250.42047,-34.45759,461.40668,5.63066,-947.70876,-0.21802,-0.14337,-947.73848,-0.22341,-0.15047,1405.100341857,-847.45266,-0.14471,-0.08577
19511,19672,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)c(c3)C(=O)O,HYVLYDQSSQRGOB-UHFFFAOYSA-N,-2.322,236.98634,-39.91437,442.16886,5.47278,-792.15665,-0.16184,-0.08176,-792.19799,-0.17714,-0.09686,1223.07194709,-1066.68679,-0.22181,-0.13673
19512,19673,Oc1c(O)c(O)nc(c12)cc3c(c2)nc(O)cc3O,HZJVAQFXBORGHR-UHFFFAOYSA-N,-2.888,342.11348,-71.76357,610.06,6.85062,-1701.25378,-0.23393,-0.16151,-1701.31998,-0.24027,-0.16682,3182.37014838,-1512.86041,-0.22848,-0.15363
19513,19674,Oc1ccnc(c12)c(O)c3c(c2)nccc3,HZKQMRLNLHIBQZ-UHFFFAOYSA-N,-3.141,236.5415,-39.83017,439.62926,5.45194,-792.14553,-0.1614,-0.08578,-792.18763,-0.17374,-0.10128,1220.642480852,-681.54316,-0.17135,-0.09198
19514,19675,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nccc3N,IAGLUEDXCWCPAF-UHFFFAOYSA-N,-4.231,337.28281,-70.3515,579.19467,6.59732,-1701.2492,-0.23225,-0.15943,-1701.31441,-0.2393,-0.16472,3212.369910014,-967.55468,-0.22111,-0.13335
19515,19676,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,IAZQBJFZUMBMIP-UHFFFAOYSA-N,-2.946,228.04145,-41.08575,423.09239,5.31622,-1021.89002,-0.17446,-0.09837,-1021.93515,-0.18425,-0.10642,1516.225940351,-2441.17659,-0.25397,-0.16882
19516,19677,c1c(O)cnc(c12)c(O)c3c(c2O)ncc(c3)O,IBJXUCCQMSVDBQ-UHFFFAOYSA-N,-3.156,231.44007,-44.37675,432.81095,5.39598,-1021.90027,-0.17901,-0.09092,-1021.94594,-0.19167,-0.10356,1491.433493352,-796.4002,-0.19096,-0.10342
19517,19678,c1c(N)c(N)nc(c12)c(N)c3c(c2)ncc(N)c3N,IBWXRSCZXAMJLJ-UHFFFAOYSA-N,-3.985,225.85468,-14.03735,423.7143,5.32133,-967.55517,-0.22061,-0.13328,-967.56574,-0.21918,-0.13091,1226.309822975,-796.42235,-0.1827,-0.1031
19518,19679,Nc1c(N)cnc(c12)cc3c(c2N)ncc(c3)N,ICDVEVHXUPUOOE-UHFFFAOYSA-N,-3.692,230.01595,-14.40209,428.85412,5.36351,-1066.70637,-0.21908,-0.13696,-1066.71731,-0.2184,-0.13416,1381.721665128,-902.75646,-0.13542,-0.0759
19519,19680,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(c3)C(=O)O,IEHXUQWCBRYIPF-UHFFFAOYSA-N,-3.07,281.9397,-24.77502,504.85526,5.98723,-1817.7653,-0.24149,-0.15522,-1817.78709,-0.23181,-0.14651,2143.554472234,-1136.09922,-0.22556,-0.14529
19520,19681,c1ccnc(c12)c(N)c3c(c2N)nccc3,IENSFSOYTZDTFR-UHFFFAOYSA-N,-2.848,223.5257,-35.90188,417.89459,5.27356,-946.74139,-0.18028,-0.10146,-946.77873,-0.18944,-0.10816,1379.964439202,-736.8513,-0.16403,-0.0908
19521,19682,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nccc3,IEZOIZIHWRVNQM-UHFFFAOYSA-N,-4.061,226.81363,-39.08292,424.3828,5.32681,-736.85017,-0.16544,-0.08414,-736.89069,-0.18144,-0.09808,1108.33768322,-967.54048,-0.22328,-0.13361
19522,19683,Fc1c(F)c(F)nc(c12)cc3c(c2F)ncc(F)c3,IFDWMQIHANMUPD-UHFFFAOYSA-N,-4.519,221.43609,-38.1161,416.43995,5.26163,-871.56674,-0.18509,-0.10019,-871.60572,-0.19487,-0.1115,1224.177747691,-868.38929,-0.21456,-0.12899
19523,19684,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,IFMPHTQGTQRMFN-UHFFFAOYSA-N,-2.946,359.48107,-39.93903,604.0919,6.80165,-3064.56872,-0.26879,-0.19812,-3064.60911,-0.25908,-0.18178,4077.976596527,-1066.69249,-0.21804,-0.1384
19524,19685,c1cc(N)nc(c12)cc3c(c2)nccc3N,IFMVIBZFMYEUHW-UHFFFAOYSA-N,-2.701,208.00468,-25.03071,393.67516,5.0748,-626.22923,-0.18633,-0.10598,-626.25241,-0.19483,-0.11511,881.500265997,-1324.48417,-0.22827,-0.15133
19525,19686,c1c(F)c(F)nc(c12)c(F)c3c(c2)nc(F)cc3,IFRIWQDHSVGOHA-UHFFFAOYSA-N,-4.279,211.51387,-29.06887,402.63031,5.14829,-721.25152,-0.19687,-0.10813,-721.27913,-0.20481,-0.11617,976.151265846,-759.3202,-0.21567,-0.14187
19526,19687,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3S(=O)(=O)O,IIPNWLXPVLQPSD-UHFFFAOYSA-N,-1.054,336.53326,-69.735,614.32123,6.8856,-1701.248,-0.2316,-0.16058,-1701.3122,-0.23982,-0.16588,3248.543395553,-796.42333,-0.17122,-0.10912
19527,19688,c1c(O)c(O)nc(c12)cc3c(c2)ncc(c3)O,IIRZCRMSLSSONA-UHFFFAOYSA-N,-3.123,336.35683,-68.55495,590.52289,6.69029,-1701.25637,-0.23381,-0.17203,-1701.31987,-0.24584,-0.17065,3217.430168197,-947.70417,-0.21947,-0.13446
19528,19689,c1cc(O)nc(c12)cc3c(c2O)nccc3O,IJQLCUBVRFZUCI-UHFFFAOYSA-N,-3.389,334.25554,-43.73962,585.41886,6.6484,-2441.16555,-0.25,-0.16907,-2441.20909,-0.24136,-0.16077,2929.347156368,-1817.75278,-0.23689,-0.1564
19529,19690,c1c(N)c(N)nc(c12)c(N)c3c(c2N)ncc(N)c3N,INOMMRQEVYHYIS-UHFFFAOYSA-N,-3.989,349.89932,-34.31164,582.23625,6.62228,-3064.56714,-0.27063,-0.19451,-3064.60104,-0.2533,-0.17914,4123.815939311,-967.55214,-0.22534,-0.13303
19530,19691,c1cc(C(=O)O)nc(c12)cc3c(c2)ncc(C(=O)O)c3C(=O)O,INYFDGUYQQQCJU-UHFFFAOYSA-N,-2.855,228.81113,-42.97191,424.62712,5.32882,-1021.90546,-0.17773,-0.0958,-1021.9523,-0.18745,-0.10365,1515.925213542,-736.84519,-0.16406,-0.08845
19531,19692,Nc1cc(N)nc(c12)cc3c(c2N)nccc3,IOALLNDIQKEMRJ-UHFFFAOYSA-N,-3.337,205.5612,-24.04584,391.2749,5.0551,-646.07819,-0.19838,-0.11279,-646.10041,-0.20569,-0.12086,870.795156315,-3064.57365,-0.27501,-0.20263
19532,19693,Fc1c(F)c(F)nc(c12)cc3c(c2)ncc(F)c3,IOCWBKUVWCVYAH-UHFFFAOYSA-N,-4.104,297.48517,-51.81537,530.74043,6.19967,-1324.49312,-0.22886,-0.16616,-1324.54105,-0.23954,-0.1635,2195.200979841,-1066.6937,-0.2216,-0.1364
19533,19694,c1c(F)c(F)nc(c12)cc3c(c2F)nccc3,IRULJODXEBKGLB-UHFFFAOYSA-N,-3.868,217.57569,-15.74857,408.8029,5.19895,-868.39221,-0.21331,-0.1281,-868.40474,-0.21624,-0.12915,1122.37102276,-871.58591,-0.17837,-0.10689
19534,19695,c1c(F)c(F)nc(c12)c(F)c3c(c2F)ncc(F)c3,ISHQGOGOLHWJQD-UHFFFAOYSA-N,-4.36,296.68115,-50.40117,531.66184,6.20723,-1324.49753,-0.22733,-0.17293,-1324.54222,-0.24053,-0.17067,2195.124261012,-871.56696,-0.179,-0.10277
19535,19696,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)nc(cc3)C(=O)O,ISMFQCNASYNVPQ-UHFFFAOYSA-N,-3.079,236.76407,-36.96489,435.83003,5.42076,-792.15245,-0.12036,-0.07612,-792.18815,-0.13932,-0.09172,1245.06961298,-3687.97107,-0.2776,-0.21051
19536,19697,c1ccnc(c12)cc3c(c2C(=O)O)nccc3,ITSPMAOVWONJLP-UHFFFAOYSA-N,-3.024,268.59413,-40.8747,484.11407,5.81701,-1136.10517,-0.22481,-0.16396,-1136.14159,-0.23759,-0.16074,1796.372865445,-1264.9947,-0.23132,-0.14329
19537,19698,c1cc(O)nc(c12)c(O)c3c(c2O)nccc3,IWLBTOXGWQYZMA-UHFFFAOYSA-N,-3.209,241.55989,-39.51284,441.82451,5.46995,-847.4559,-0.15488,-0.07796,-847.49767,-0.16917,-0.09121,1381.864769335,-2441.16232,-0.25877,-0.17305
19538,19699,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)nccc3,IXKFJIZVSIVVSR-UHFFFAOYSA-N,-2.979,289.16401,-36.13539,518.92902,6.10273,-1817.75256,-0.23706,-0.15261,-1817.78744,-0.23332,-0.14804,2051.999274096,-3064.57369,-0.27227,-0.19436
19539,19700,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3,IZIGYBFQDNQRFX-UHFFFAOYSA-N,-1.312,294.13589,-51.9677,524.88328,6.1516,-1324.48445,-0.22926,-0.15114,-1324.53164,-0.23471,-0.15604,2197.341516576,-792.16301,-0.15358,-0.08209
19540,19701,Fc1c(F)c(F)nc(c12)cc3c(c2)nc(F)cc3,IZIMUKQSOZLTLU-UHFFFAOYSA-N,-4.072,249.04776,-33.28435,458.10342,5.60355,-947.71116,-0.22014,-0.14308,-947.73948,-0.22549,-0.14723,1385.261369596,-2441.16825,-0.25541,-0.17789
19541,19702,Nc1ccnc(c12)cc3c(c2N)nccc3N,JAJSHKPWWYXIDQ-UHFFFAOYSA-N,-3.392,338.57326,-45.06142,595.57371,6.73174,-2441.16764,-0.25234,-0.17035,-2441.21259,-0.24093,-0.1596,2844.732852282,-681.54206,-0.15657,-0.09251
19542,19703,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,JAMOOSSJSKZOGQ-UHFFFAOYSA-N,-0.881,235.24066,-14.31913,435.86119,5.42101,-1165.85622,-0.22231,-0.13963,-1165.86671,-0.22062,-0.13597,1525.162471191,-792.16006,-0.15042,-0.07887
19543,19704,Fc1cc(F)nc(c12)c(F)c3c(c2)ncc(F)c3F,JAQRCGCWHOWQMG-UHFFFAOYSA-N,-4.388,345.42354,-34.95775,577.64093,6.58457,-3064.54987,-0.26613,-0.1906,-3064.58642,-0.25183,-0.17752,4236.700500721,-1136.10406,-0.22319,-0.16387
19544,19705,Oc1ccnc(c12)c(O)c3c(c2O)nccc3O,JBTRGQDFNIPBBV-UHFFFAOYSA-N,-2.935,205.67678,-20.78751,393.41447,5.07266,-646.0958,-0.2011,-0.11213,-646.11366,-0.20979,-0.119,873.044054172,-946.74415,-0.17094,-0.10469
19545,19706,c1c(O)c(O)nc(c12)cc3c(c2O)ncc(c3)O,JCHJFSSCBWWAGJ-UHFFFAOYSA-N,-3.066,225.80441,-13.72824,423.22584,5.31732,-967.54294,-0.21865,-0.13399,-967.55265,-0.2171,-0.13228,1224.192280719,-967.5559,-0.21576,-0.13419
19546,19707,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,JCLVYLFHWJLEQJ-UHFFFAOYSA-N,-0.747,276.53042,-32.21006,491.49801,5.87761,-1817.76366,-0.24928,-0.17579,-1817.79582,-0.24439,-0.16101,2213.568490126,-946.72257,-0.17346,-0.10388
19547,19708,Fc1c(F)c(F)nc(c12)cc3c(c2F)nc(F)c(F)c3F,JCPCJXVDDGQKOH-UHFFFAOYSA-N,-4.642,220.88614,-31.34251,420.30627,5.29336,-681.55069,-0.16619,-0.08989,-681.58073,-0.18144,-0.10353,976.583595486,-958.07229,-0.1381,-0.06582
19548,19709,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(c3)S(=O)(=O)O,JCQNMYITROPNNF-UHFFFAOYSA-N,-0.934,208.04326,-14.22969,392.49893,5.06515,-721.25266,-0.17235,-0.11345,-721.26517,-0.18153,-0.11914,1019.619430418,-2078.00962,-0.23633,-0.16384
19549,19710,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,JELSKCCXDBARDD-UHFFFAOYSA-N,-0.893,224.04174,-38.2765,419.26772,5.28483,-946.74813,-0.18178,-0.10175,-946.78794,-0.19106,-0.10629,1371.827818244,-871.57863,-0.17981,-0.10763
19550,19711,Nc1cc(N)nc(c12)cc3c(c2N)nc(N)cc3,JETQJQKXSHJJTC-UHFFFAOYSA-N,-3.697,229.49868,-14.29349,426.16328,5.34142,-1066.69016,-0.21702,-0.13617,-1066.70054,-0.2165,-0.13455,1384.707042902,-736.84679,-0.16031,-0.09035
19551,19712,O=S(=O)(O)c(c1)cnc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,JFKNKWZFOJMLOK-UHFFFAOYSA-N,-1.109,363.20671,-80.8518,621.72876,6.94639,-1889.632,-0.23313,-0.16256,-1889.70726,-0.24063,-0.16744,3720.393483706,-947.70897,-0.21803,-0.14337
19552,19713,c1cc(N)nc(c12)c(N)c3c(c2)nccc3,JFRYBHBMSHHCFL-UHFFFAOYSA-N,-2.726,220.01902,-29.43354,411.59349,5.22185,-871.57873,-0.1686,-0.10605,-871.6087,-0.17826,-0.11283,1248.387851106,-792.15668,-0.16183,-0.08175
19553,19714,c1c(N)c(N)nc(c12)c(N)c3c(c2)nc(N)cc3,JGCRHZOSIMEDNU-UHFFFAOYSA-N,-3.677,253.6963,-47.27073,463.80292,5.65032,-902.76548,-0.1451,-0.07197,-902.81579,-0.16287,-0.08802,1492.656510547,-1701.25469,-0.23389,-0.1615
19554,19715,c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,JGQQONAFAHKSDA-UHFFFAOYSA-N,-3.012,395.10302,-38.77332,670.53659,7.34694,-3687.98985,-0.27477,-0.19852,-3688.0279,-0.25495,-0.17943,4984.075496216,-792.14559,-0.16142,-0.08581
19555,19716,c1cc(O)nc(c12)c(O)c3c(c2O)ncc(O)c3O,JKIWBBIYCOQXKF-UHFFFAOYSA-N,-2.758,218.18182,-30.96167,409.56131,5.20517,-871.587,-0.18426,-0.10309,-871.61845,-0.19325,-0.10928,1255.889269299,-1701.24971,-0.23221,-0.1594
19556,19717,c1cc(F)nc(c12)c(F)c3c(c2F)nc(F)cc3,JLAIRIPUCVYUIU-UHFFFAOYSA-N,-4.187,224.9814,-13.67579,421.61895,5.30413,-967.55006,-0.21953,-0.13378,-967.55962,-0.21951,-0.13279,1231.653621679,-1021.89,-0.17445,-0.09838
19557,19718,Oc1c(O)cnc(c12)cc3c(c2O)ncc(O)c3O,JLBFZNQQJPQSSH-UHFFFAOYSA-N,-2.933,265.35854,-37.42089,473.1152,5.72675,-1136.1097,-0.23521,-0.17215,-1136.14274,-0.24202,-0.1668,1841.394235532,-1021.90029,-0.17902,-0.09092
19558,19719,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)cc3N,JLSXCXUWTKYBTP-UHFFFAOYSA-N,-4.165,220.7889,-37.72858,413.85232,5.24039,-871.57435,-0.17846,-0.10025,-871.61371,-0.18968,-0.11084,1238.387022654,-967.55432,-0.22061,-0.13331
19559,19720,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)c(C(=O)O)c3C(=O)O,JMUWFCTYJBPFFT-UHFFFAOYSA-N,-2.324,276.57296,-43.75816,502.78373,5.97023,-1136.10539,-0.22727,-0.15187,-1136.1435,-0.23039,-0.15574,1737.375945136,-1066.70634,-0.21908,-0.13697
19560,19721,c1cc(O)nc(c12)c(O)c3c(c2)ncc(O)c3O,JNDAEBHPQDKMHJ-UHFFFAOYSA-N,-2.926,227.02074,-13.65563,426.2147,5.34185,-967.55257,-0.22535,-0.13287,-967.56227,-0.22167,-0.12969,1205.522470753,-1817.76535,-0.2415,-0.15525
19561,19722,c1c(N)c(N)nc(c12)c(N)c3c(c2)nccc3,JNDYIPLKYNHIMP-UHFFFAOYSA-N,-3.38,228.13265,-33.35813,426.84519,5.34702,-736.84718,-0.1523,-0.08295,-736.88127,-0.16877,-0.09682,1105.209395559,-946.74137,-0.18025,-0.10148
19562,19723,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)nccc3,JNLVNBIEMWVBSF-UHFFFAOYSA-N,-3.003,212.2433,-15.30637,401.82487,5.14168,-769.24019,-0.21039,-0.1251,-769.25238,-0.21458,-0.12755,996.926799213,-736.84974,-0.16549,-0.08407
19563,19724,Nc1c(N)c(N)nc(c12)cc3c(c2)nc(N)cc3,JNXZEBSQABHBDJ-UHFFFAOYSA-N,-3.566,214.97793,-29.69487,404.70036,5.16528,-796.41896,-0.18243,-0.10356,-796.449,-0.19336,-0.11311,1124.8997846,-871.56675,-0.18509,-0.10017
19564,19725,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nc(C(=O)O)cc3C(=O)O,JOBVUUFXXZPEGB-UHFFFAOYSA-N,-2.246,373.91038,-44.13772,653.21138,7.20476,-3064.59006,-0.2679,-0.18485,-3064.63403,-0.24966,-0.16784,3823.307195908,-3064.56871,-0.26874,-0.19809
19565,19726,Nc1c(N)c(N)nc(c12)cc3c(c2)ncc(c3)N,JOHKHIVOUJVRCW-UHFFFAOYSA-N,-3.595,225.78019,-13.54701,423.0593,5.31595,-967.54323,-0.21888,-0.13399,-967.55277,-0.21712,-0.13232,1222.665769023,-626.2292,-0.18634,-0.106
19566,19727,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(C(=O)O)c3C(=O)O,JONOYUWRMKLIRP-UHFFFAOYSA-N,-2.223,219.67733,-37.57342,411.90151,5.22438,-871.57135,-0.17795,-0.09832,-871.61185,-0.19009,-0.10863,1242.590863461,-721.25155,-0.19687,-0.10813
19567,19728,Oc1c(O)c(O)nc(c12)cc3c(c2O)ncc(O)c3O,JPCQJOBJXWRGMY-UHFFFAOYSA-N,-3.019,215.80658,-36.86909,408.19832,5.19399,-796.41468,-0.18974,-0.10099,-796.45259,-0.20294,-0.11213,1110.704971492,-1701.24883,-0.23164,-0.16063
19568,19729,Oc1c(O)c(O)nc(c12)cc3c(c2)nc(O)c(O)c3O,JQEWRHXTLFVKCY-UHFFFAOYSA-N,-3.108,225.76869,-43.90939,421.81444,5.30573,-946.74107,-0.17666,-0.09513,-946.78874,-0.18907,-0.10537,1365.121342537,-1701.25733,-0.23377,-0.17211
19569,19730,c1c(F)c(F)nc(c12)cc3c(c2F)nc(F)cc3,JQPCIHPGWCFDLD-UHFFFAOYSA-N,-4.207,229.2046,-40.07862,426.51202,5.34429,-1021.91186,-0.17969,-0.09625,-1021.95377,-0.1892,-0.10354,1515.013242705,-2441.1654,-0.24998,-0.16906
19570,19731,Fc1cc(F)nc(c12)c(F)c3c(c2F)nc(F)cc3,JQWZHWIRGCADQB-UHFFFAOYSA-N,-4.302,229.82507,-34.84488,433.20522,5.39922,-736.85468,-0.16757,-0.08419,-736.89025,-0.18454,-0.09863,1090.651581669,-3064.5673,-0.27072,-0.19455
19571,19732,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3,JRDJJDYLSUJMSG-UHFFFAOYSA-N,-1.378,397.77515,-38.78958,660.33718,7.26324,-3687.97992,-0.27598,-0.20437,-3688.01826,-0.25879,-0.18613,5097.106314723,-1021.90551,-0.17774,-0.09579
19572,19733,Oc1cc(O)nc(c12)cc3c(c2O)ncc(O)c3O,JVPDRKQSQNVNGG-UHFFFAOYSA-N,-2.84,270.18687,-42.21165,488.07237,5.8495,-1136.09493,-0.22282,-0.14676,-1136.13222,-0.22966,-0.15213,1792.466367388,-646.07769,-0.1984,-0.11281
19573,19734,Nc1cc(N)nc(c12)cc3c(c2)nccc3N,JVVPSJFUPBVYKP-UHFFFAOYSA-N,-3.376,358.09042,-76.54573,680.8628,7.43169,-1889.63913,-0.24078,-0.17407,-1889.71038,-0.24848,-0.17618,3791.590069492,-1324.49409,-0.22889,-0.16618
19574,19735,Oc1c(O)c(O)nc(c12)cc3c(c2)ncc(c3)O,JXSGUVYJTKGSOE-UHFFFAOYSA-N,-2.995,245.21012,-46.2842,454.28394,5.5722,-847.46265,-0.15701,-0.07461,-847.51271,-0.17482,-0.09084,1352.711363102,-868.39221,-0.21331,-0.12812
19575,19736,O=S(=O)(O)c(c1)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,JXTARHZDOXSYTK-UHFFFAOYSA-N,-0.863,230.34814,-13.91852,429.4441,5.36835,-1066.71204,-0.22417,-0.13649,-1066.72193,-0.22306,-0.13371,1370.364566085,-1324.49819,-0.22747,-0.1729
19576,19737,Nc1ccnc(c12)cc3c(c2)nccc3,JYNYKFHZPSBXIU-UHFFFAOYSA-N,-2.761,217.97794,-14.41087,410.29192,5.21117,-868.3958,-0.21518,-0.12891,-868.40642,-0.21807,-0.13025,1119.246436061,-792.15239,-0.12032,-0.07612
19577,19738,c1cc(O)nc(c12)cc3c(c2)ncc(c3)O,JZELTSCSNYWWEW-UHFFFAOYSA-N,-2.765,291.04435,-47.20816,517.23906,6.08886,-1324.50637,-0.24176,-0.17846,-1324.54825,-0.24952,-0.17177,2217.26326829,-1136.10575,-0.22483,-0.16395
19578,19739,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,KAHLOSMZXWFJAK-UHFFFAOYSA-N,-2.165,227.99261,-34.83209,421.6749,5.30459,-1021.91019,-0.16976,-0.10024,-1021.94668,-0.17734,-0.10641,1529.759437904,-847.456,-0.1549,-0.07798
19579,19740,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,KAMFICXEJRTXCA-UHFFFAOYSA-N,-2.188,237.5989,-35.84038,440.64689,5.46029,-792.16008,-0.15107,-0.0814,-792.19844,-0.16812,-0.0956,1228.622057284,-1817.75266,-0.23709,-0.15263
19580,19741,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nccc3S(=O)(=O)O,KBBFRPSMGDXPOX-UHFFFAOYSA-N,-1.166,212.22483,-15.11239,401.40788,5.13826,-769.24049,-0.21075,-0.12513,-769.25252,-0.21466,-0.12765,995.403906799,-1324.48473,-0.22926,-0.15142
19581,19742,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,KEKXIUOQCTUTJF-UHFFFAOYSA-N,-1.079,249.76155,-34.5177,454.09307,5.57064,-902.76297,-0.13997,-0.07107,-902.80123,-0.1548,-0.08517,1527.495218535,-947.71171,-0.22011,-0.1431
19582,19743,Oc1c(O)c(O)nc(c12)cc3c(c2O)nc(O)cc3O,KFNQYWPHRQBNLZ-UHFFFAOYSA-N,-3.037,294.01188,-51.3692,526.15699,6.16205,-1324.49371,-0.22822,-0.16429,-1324.54002,-0.24156,-0.16228,2207.662631621,-2441.16746,-0.25242,-0.17041
19583,19744,c1c(O)cnc(c12)cc3c(c2)nccc3,KGAKOISOFDMBHN-UHFFFAOYSA-N,-2.943,245.14636,-40.14377,449.42363,5.53232,-847.45029,-0.13412,-0.08103,-847.49313,-0.15244,-0.09595,1368.187731984,-1165.85609,-0.22232,-0.13965
19584,19745,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nc(cc3)C(=O)O,KIVRRQPTVQFQKS-UHFFFAOYSA-N,-3.081,214.19232,-28.25208,402.66341,5.14857,-796.40328,-0.17952,-0.1057,-796.43199,-0.19005,-0.11559,1125.92102478,-3064.54998,-0.26621,-0.19065
19585,19746,c1cc(F)nc(c12)c(F)c3c(c2)nccc3F,KJACVUGOXCGDFP-UHFFFAOYSA-N,-3.718,273.68888,-42.42197,497.83145,5.92959,-1136.10012,-0.22298,-0.15138,-1136.13677,-0.2291,-0.15796,1771.560165706,-646.09525,-0.20112,-0.11217
19586,19747,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nc(cc3)C(=O)O,KJKCIIMOMGIFLY-UHFFFAOYSA-N,-3.133,378.6159,-34.30614,631.90133,7.02987,-3687.96188,-0.27002,-0.20504,-3687.99615,-0.25814,-0.19116,5417.891987888,-967.54263,-0.21863,-0.13399
19587,19748,c1cc(N)nc(c12)c(N)c3c(c2N)nc(N)cc3,KKKTVSFAGATLAH-UHFFFAOYSA-N,-3.548,242.46805,-32.70001,444.0935,5.48857,-847.45521,-0.13991,-0.08086,-847.49084,-0.15469,-0.09372,1385.414601676,-1817.76375,-0.24928,-0.17582
19588,19749,O=C(O)c(c1)cnc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,KKOQXBBWKIISMB-UHFFFAOYSA-N,-2.992,231.29231,-13.63949,431.55111,5.38564,-1066.70397,-0.21989,-0.13766,-1066.71394,-0.21783,-0.13434,1368.816242104,-681.55031,-0.16619,-0.08989
19589,19750,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)nccc3N,KKZHRDZKFRNYRB-UHFFFAOYSA-N,-4.121,363.87441,-34.29496,631.93546,7.03015,-3064.60169,-0.27241,-0.18591,-3064.63433,-0.25039,-0.16499,3822.493627963,-721.25264,-0.17232,-0.11345
19590,19751,O=S(=O)(O)c(c1)cnc(c12)cc3c(c2)nccc3S(=O)(=O)O,KLMLTJXDQHANBQ-UHFFFAOYSA-N,-2.008,375.75106,-47.9812,642.74231,7.11884,-3064.57262,-0.26931,-0.18769,-3064.6217,-0.25247,-0.17162,3905.663434816,-946.74814,-0.18178,-0.10175
19591,19752,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2)ncc(C(=O)O)c3C(=O)O,KNAYFABVKHLAKO-UHFFFAOYSA-N,-2.704,217.45175,-23.407,405.88063,5.17497,-871.58918,-0.17499,-0.10852,-871.61221,-0.18138,-0.11287,1269.891832455,-1066.69021,-0.21701,-0.13619
19592,19753,O=C(O)c(c1)cnc(c12)cc3c(c2)nccc3C(=O)O,KNBUZVAGTMMEIF-UHFFFAOYSA-N,-3.338,222.88881,-14.3,415.71146,5.25565,-967.52991,-0.21612,-0.13239,-967.53999,-0.21768,-0.13321,1249.579674082,-1889.6327,-0.23317,-0.16252
19593,19754,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(c3)S(=O)(=O)O,KNGMPLANXGCHCV-UHFFFAOYSA-N,-1.074,322.27332,-36.28173,553.299,6.3848,-2441.16464,-0.26306,-0.1831,-2441.20153,-0.24949,-0.16654,3055.509768271,-871.57875,-0.16859,-0.10605
19594,19755,Fc1cc(F)nc(c12)c(F)c3c(c2F)nc(F)cc3F,KNIKRACKQCYTOA-UHFFFAOYSA-N,-4.625,267.56807,-42.54636,484.60343,5.82103,-1136.0966,-0.22933,-0.15483,-1136.13668,-0.23432,-0.15534,1846.145468985,-902.76546,-0.14514,-0.072
19595,19756,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3,KPBOBOISBDAIBM-UHFFFAOYSA-N,-1.103,218.47036,-31.86456,408.71288,5.19821,-871.56371,-0.17766,-0.11038,-871.59598,-0.18586,-0.11518,1246.261374808,-3687.99006,-0.27481,-0.19855
19596,19757,c1cc(O)nc(c12)cc3c(c2)nccc3,KPSUNZNCJISUKF-UHFFFAOYSA-N,-2.962,225.15564,-30.60303,417.27772,5.2685,-1021.90697,-0.17338,-0.09948,-1021.93866,-0.17854,-0.10514,1546.729092566,-871.58703,-0.18422,-0.10307
19597,19758,c1c(F)c(F)nc(c12)c(F)c3c(c2)ncc(F)c3,KSBXPLUAULUCBI-UHFFFAOYSA-N,-4.215,424.90856,-41.23695,677.12792,7.40104,-4311.37625,-0.28614,-0.21651,-4311.41681,-0.271,-0.1996,6529.030836956,-967.54955,-0.21955,-0.13381
19598,19759,c1ccnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,KUYWQMZEISXODI-UHFFFAOYSA-N,-1.019,213.09973,-27.11551,401.14905,5.13614,-796.40944,-0.18569,-0.11167,-796.43648,-0.19347,-0.11577,1125.274359533,-1136.11038,-0.23537,-0.17213
19599,19760,c1cc(N)nc(c12)cc3c(c2)nc(N)cc3,KVUPQNROSCBVRS-UHFFFAOYSA-N,-2.158,232.20402,-33.20803,428.44965,5.36019,-792.14502,-0.15548,-0.08519,-792.18007,-0.16781,-0.09756,1252.744842024,-871.57439,-0.17844,-0.10024
19600,19761,c1ccnc(c12)c(O)c3c(c2O)nccc3,KXYLNSXWJDYYCJ-UHFFFAOYSA-N,-3.234,229.93974,-13.48659,427.94711,5.35606,-1066.69424,-0.22268,-0.13641,-1066.70344,-0.22137,-0.1345,1370.655751855,-1136.10631,-0.22729,-0.15186
19601,19762,c1c(O)c(O)nc(c12)c(O)c3c(c2)nc(O)cc3O,KYBKXBHHMMWXBI-UHFFFAOYSA-N,-3.007,222.93944,-14.66701,416.14583,5.25921,-967.54121,-0.21331,-0.13223,-967.55241,-0.21541,-0.13247,1261.092369125,-967.55238,-0.22537,-0.13289
19602,19763,c1c(F)c(F)nc(c12)c(F)c3c(c2F)nccc3F,KYUAKUXBGXWZOM-UHFFFAOYSA-N,-4.305,212.18593,-14.30018,401.11073,5.13582,-769.22628,-0.21284,-0.12544,-769.23662,-0.21671,-0.12851,990.141147239,-736.84713,-0.15225,-0.08293
19603,19764,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nc(C(=O)O)c(C(=O)O)c3C(=O)O,LARQUSMADUIFQB-UHFFFAOYSA-N,-2.306,217.09527,-28.34039,407.80267,5.19074,-681.53023,-0.17571,-0.10301,-681.55822,-0.18299,-0.11406,991.835150005,-769.24016,-0.21042,-0.12511
19604,19765,c1cc(O)nc(c12)c(O)c3c(c2O)ncc(c3)O,LBUVODKGTFVHEQ-UHFFFAOYSA-N,-3.036,421.05425,-40.46641,670.30242,7.34502,-4311.37668,-0.28725,-0.21898,-4311.41774,-0.27003,-0.19965,6534.221257641,-796.41857,-0.18241,-0.10358
19605,19766,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)nc(N)c(c3)N,LCPBMKZZPZMYAB-UHFFFAOYSA-N,-4.023,322.71498,-40.19734,557.98952,6.42329,-2441.17418,-0.26152,-0.18727,-2441.21493,-0.25246,-0.1703,3040.105701571,-3064.59014,-0.26788,-0.18483
19606,19767,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,LCXJHVIALQLRIV-UHFFFAOYSA-N,-0.809,233.33132,-28.15628,429.51532,5.36893,-792.15513,-0.14548,-0.08446,-792.18503,-0.15943,-0.09554,1260.374886196,-967.54279,-0.21892,-0.13403
19607,19768,Oc1cc(O)nc(c12)cc3c(c2O)nccc3O,LDOUUZOUUQMAAU-UHFFFAOYSA-N,-2.993,219.17709,-14.09237,412.60191,5.23013,-868.38254,-0.21273,-0.13124,-868.3927,-0.2137,-0.13184,1101.560544621,-871.57136,-0.17796,-0.09833
19608,19769,Fc1cc(F)nc(c12)c(F)c3c(c2)ncc(F)c3,LEFZLRCWUFLHCS-UHFFFAOYSA-N,-4.139,224.17656,-14.66227,419.1053,5.2835,-967.53883,-0.21692,-0.13258,-967.55004,-0.21737,-0.13149,1242.331452135,-796.41414,-0.18978,-0.10102
19609,19770,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,LEPPGBLQRNHZBF-UHFFFAOYSA-N,-2.876,226.11297,-32.36695,420.97843,5.29887,-736.85029,-0.15661,-0.08802,-736.88328,-0.17136,-0.10198,1121.783588144,-946.74111,-0.17666,-0.09513
19610,19771,Oc1cc(O)nc(c12)c(O)c3c(c2)ncc(c3)O,LFEIGWDDOYSSTM-UHFFFAOYSA-N,-2.972,220.09634,-24.83178,409.78173,5.20698,-946.74024,-0.17443,-0.10584,-946.7649,-0.1786,-0.11035,1409.382955713,-1021.91187,-0.17966,-0.09624
19611,19772,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)ncc(c3)C(=O)O,LFOHRWXWMNYDAC-UHFFFAOYSA-N,-2.917,228.65716,-40.17916,423.28935,5.31784,-1021.89395,-0.17339,-0.09743,-1021.93627,-0.18371,-0.10603,1517.828485067,-736.85452,-0.16757,-0.08418
19612,19773,c1c(F)c(F)nc(c12)cc3c(c2)nc(F)c(F)c3,LFTJIWIZZNYWKC-UHFFFAOYSA-N,-4.222,236.74084,-40.17947,439.5459,5.45125,-792.16269,-0.14645,-0.07684,-792.20424,-0.16556,-0.09254,1235.505669024,-3687.97999,-0.27601,-0.20439
19613,19774,c1cc(N)nc(c12)cc3c(c2N)ncc(c3)N,LFZAOKHZLZMGOE-UHFFFAOYSA-N,-3.116,221.7307,-41.06379,419.99742,5.29082,-871.58654,-0.18651,-0.09845,-871.62892,-0.20014,-0.10887,1227.522933599,-1136.09581,-0.22284,-0.14676
19614,19775,c1cc(F)nc(c12)c(F)c3c(c2)nccc3,LHKHJECAENDXLK-UHFFFAOYSA-N,-3.717,388.01025,-39.57797,643.99461,7.12912,-3687.97601,-0.28233,-0.21332,-3688.01579,-0.26398,-0.1931,5242.568578127,-1889.64005,-0.24083,-0.17406
19615,19776,Oc1cc(O)nc(c12)c(O)c3c(c2)nccc3,LHSAKQHBRNYPIF-UHFFFAOYSA-N,-3.116,253.33151,-35.63353,468.26642,5.68695,-947.71508,-0.22309,-0.14112,-947.74592,-0.22494,-0.14431,1361.413358388,-847.46268,-0.15702,-0.07463
19616,19777,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)cc3S(=O)(=O)O,LJQYWKAXMLFUCO-UHFFFAOYSA-N,-0.841,318.34297,-60.60263,569.74331,6.51975,-1512.87579,-0.23788,-0.16767,-1512.93213,-0.24303,-0.16698,2670.881337321,-1066.71206,-0.22418,-0.13651
19617,19778,c1c(F)c(F)nc(c12)cc3c(c2F)ncc(F)c3,LJTZAKQHXFUZNQ-UHFFFAOYSA-N,-4.287,313.20855,-28.39479,542.27587,6.29433,-2441.16888,-0.25392,-0.18283,-2441.19524,-0.24451,-0.16961,3068.857516354,-868.39577,-0.21519,-0.12889
19618,19779,c1c(O)c(O)nc(c12)cc3c(c2O)nccc3O,LKLITVCCPFTJTR-UHFFFAOYSA-N,-2.933,222.97383,-15.27006,416.25496,5.26011,-967.54209,-0.21292,-0.13238,-967.55408,-0.215,-0.13237,1258.403860715,-1324.50731,-0.24167,-0.17846
19619,19780,Oc1cc(O)nc(c12)cc3c(c2)nccc3O,LKRNOHYUYWWNCZ-UHFFFAOYSA-N,-3.283,228.33852,-39.01116,423.00761,5.31553,-1021.91066,-0.16945,-0.09919,-1021.95175,-0.17801,-0.10482,1522.565560809,-1021.91024,-0.16977,-0.10024
19620,19781,c1c(O)c(O)nc(c12)cc3c(c2O)nc(O)cc3O,LLDPUBXKORJJRO-UHFFFAOYSA-N,-3.009,223.33568,-35.28235,415.72389,5.25575,-946.73847,-0.17984,-0.09906,-946.77571,-0.18968,-0.10691,1389.322733431,-792.16014,-0.15111,-0.08139
19621,19782,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)nc(O)cc3O,LLGOQWULTKWIAI-UHFFFAOYSA-N,-3.062,231.20354,-11.99527,430.67399,5.37844,-1066.68943,-0.22676,-0.13734,-1066.69651,-0.22405,-0.13449,1352.835761119,-769.24046,-0.21077,-0.12515
19622,19783,c1c(N)c(N)nc(c12)cc3c(c2)nc(N)cc3,LLOXTRUVJBQANF-UHFFFAOYSA-N,-3.256,214.82234,-21.15969,402.33021,5.14583,-681.53717,-0.17144,-0.10027,-681.55818,-0.181,-0.10829,1012.144818117,-902.76259,-0.13997,-0.07108
19623,19784,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,LMNIXZPLFVBJQK-UHFFFAOYSA-N,-0.77,270.82774,-43.33731,491.54986,5.87804,-1136.09881,-0.22438,-0.15531,-1136.13941,-0.23529,-0.1533,1813.169164756,-1324.49434,-0.22838,-0.1643
19624,19785,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2)nccc3C(=O)O,LNJQLPBRQORCBE-UHFFFAOYSA-N,-2.96,221.823,-27.81934,412.10903,5.22608,-946.73997,-0.17049,-0.10482,-946.76848,-0.1781,-0.11067,1404.608578845,-847.45033,-0.13413,-0.08102
19625,19786,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)cc3C(=O)O,LQZHJCBXIYOYLH-UHFFFAOYSA-N,-2.246,359.82496,-39.19665,611.79935,6.8649,-3064.58038,-0.26737,-0.19484,-3064.61872,-0.25397,-0.17737,3937.153573541,-796.40271,-0.17952,-0.10572
19626,19787,Nc1c(N)c(N)nc(c12)cc3c(c2)nc(N)cc3N,LRVDDQBAONXPFS-UHFFFAOYSA-N,-3.982,287.86697,-32.48571,512.19181,6.04744,-1817.76144,-0.24669,-0.16584,-1817.79416,-0.23678,-0.15222,2117.310579068,-1136.10104,-0.22299,-0.15135
19627,19788,Fc1cc(F)nc(c12)cc3c(c2F)nc(F)cc3F,LSVLORGKXTZQOD-UHFFFAOYSA-N,-4.324,225.50904,-44.46121,421.88615,5.30632,-946.73266,-0.17587,-0.09657,-946.78082,-0.18759,-0.10561,1357.185485306,-3687.96201,-0.27001,-0.20503
19628,19789,Fc1cc(F)nc(c12)c(F)c3c(c2)nccc3,LUMJHVZWQCOLOT-UHFFFAOYSA-N,-3.601,426.07249,-44.85488,685.3102,7.46819,-4311.3724,-0.28092,-0.21505,-4311.41827,-0.26815,-0.19808,6480.264722207,-847.45521,-0.13989,-0.08085
19629,19790,O=C(O)c(c1)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(c3)C(=O)O,LUNIQVDVVKRILM-UHFFFAOYSA-N,-2.701,392.19792,-43.74244,658.88606,7.25133,-3687.96111,-0.27528,-0.20233,-3688.00595,-0.25949,-0.18717,5166.083266427,-1066.70398,-0.21989,-0.13768
19630,19791,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)cc3,LUOFDUDEAKTZTR-UHFFFAOYSA-N,-3.014,356.5391,-32.12018,615.97712,6.89918,-3064.59184,-0.26703,-0.1877,-3064.62143,-0.24932,-0.17133,3897.086344343,-3064.60172,-0.27242,-0.18584
19631,19792,c1c(N)c(N)nc(c12)cc3c(c2N)nc(N)cc3,LUQKHDOFCGRQCL-UHFFFAOYSA-N,-3.651,362.53654,-38.991,622.73874,6.95468,-3064.57045,-0.26211,-0.18782,-3064.6091,-0.24479,-0.17232,3946.574557545,-3064.57271,-0.26933,-0.1877
19632,19793,c1cc(F)nc(c12)cc3c(c2F)nccc3,LUSRLIZDNRNTQY-UHFFFAOYSA-N,-3.658,320.95633,-59.79221,561.5011,6.45211,-1512.87876,-0.23328,-0.17008,-1512.93286,-0.24373,-0.16842,2678.903972289,-871.5892,-0.17498,-0.10851
19633,19794,Nc1cc(N)nc(c12)c(N)c3c(c2N)ncc(N)c3N,LUUMRBKJUGNDOA-UHFFFAOYSA-N,-4.065,223.3212,-32.27783,415.43267,5.25336,-946.74433,-0.17215,-0.1057,-946.77751,-0.1791,-0.11052,1388.658984856,-967.5294,-0.21616,-0.13243
19634,19795,c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,LVFNXVPUUSHDJY-UHFFFAOYSA-N,-3.107,245.38874,-32.43911,449.4887,5.53285,-947.71655,-0.2218,-0.15195,-947.7454,-0.23273,-0.15088,1428.159065587,-2441.16448,-0.26307,-0.18313
19635,19796,c1c(N)c(N)nc(c12)c(N)c3c(c2N)ncc(c3)N,LWMIHSINGNYOMH-UHFFFAOYSA-N,-3.927,319.74686,-32.67061,550.86505,6.36482,-2441.18109,-0.25912,-0.17853,-2441.21366,-0.24666,-0.16194,3054.288002708,-1136.09754,-0.22935,-0.15482
19636,19797,Oc1c(O)cnc(c12)c(O)c3c(c2)nccc3,LWXHHVQQYMRJEQ-UHFFFAOYSA-N,-3.155,233.64905,-36.10349,431.18776,5.38266,-792.15663,-0.15444,-0.0783,-792.1948,-0.16969,-0.09175,1251.498108025,-871.56372,-0.17767,-0.1104
19637,19798,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)nccc3C(=O)O,MBAYAZUGWKIQCY-UHFFFAOYSA-N,-3.007,331.38328,-34.51222,580.75413,6.61012,-2441.18188,-0.25824,-0.17305,-2441.21504,-0.24,-0.15648,2874.730150239,-1021.90701,-0.17338,-0.09948
19638,19799,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,MBJVPXDQWDWQHQ-UHFFFAOYSA-N,-0.849,366.61605,-41.21572,626.53048,6.98579,-3064.58014,-0.26299,-0.18647,-3064.6205,-0.24856,-0.17301,3882.949176315,-4311.37636,-0.28611,-0.2165
19639,19800,c1cc(N)nc(c12)c(N)c3c(c2N)ncc(N)c3N,MBKMGENKEHWXIC-UHFFFAOYSA-N,-4.118,271.20407,-24.1408,478.34162,5.76964,-1817.74325,-0.24065,-0.16047,-1817.76578,-0.23616,-0.15502,2267.541635907,-796.40905,-0.18573,-0.1117
19640,19801,c1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)cc3,MEBRIQCQRQWQJB-UHFFFAOYSA-N,-4.351,222.46781,-14.53537,414.41847,5.24504,-967.52284,-0.21065,-0.13281,-967.53369,-0.21301,-0.13361,1263.21662761,-792.14507,-0.1555,-0.08522
19641,19802,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,MFXOOYOFSXAXLZ-UHFFFAOYSA-N,-0.832,250.78117,-44.16816,455.88371,5.58533,-902.7557,-0.14672,-0.07478,-902.80227,-0.16188,-0.08963,1508.67720282,-1066.69429,-0.2227,-0.13642
19642,19803,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nc(cc3)S(=O)(=O)O,MGEVKBMSKKDAIP-UHFFFAOYSA-N,-0.902,209.64501,-23.80856,396.57897,5.09863,-721.24462,-0.18543,-0.11126,-721.26735,-0.194,-0.11833,997.953228189,-967.54105,-0.21334,-0.13221
19643,19804,Oc1cc(O)nc(c12)c(O)c3c(c2O)nccc3,MGJLPMCFRQSPJM-UHFFFAOYSA-N,-2.877,245.98333,-43.50025,455.50972,5.58226,-847.45997,-0.15886,-0.07721,-847.50692,-0.17356,-0.09286,1343.999179414,-769.22634,-0.21285,-0.12544
19644,19805,Fc1c(F)cnc(c12)c(F)c3c(c2)nccc3F,MGYWMYTVBMKPNU-UHFFFAOYSA-N,-4.059,246.82984,-33.74334,454.30946,5.57241,-947.71483,-0.22084,-0.15135,-947.74489,-0.23124,-0.14977,1420.047579063,-681.52991,-0.17569,-0.10303
19645,19806,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,MGZJBQIOMYKMLT-UHFFFAOYSA-N,-1.26,251.95275,-34.34703,465.09814,5.66095,-947.71725,-0.22451,-0.14307,-947.74661,-0.22665,-0.1451,1357.297381522,-4311.37676,-0.28727,-0.21901
19646,19807,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3,MGZSZXLJOCVXJP-UHFFFAOYSA-N,-2.928,219.33363,-14.93443,413.69974,5.23914,-868.40629,-0.21664,-0.1298,-868.4182,-0.21786,-0.12911,1105.908326407,-2441.17391,-0.26151,-0.18729
19647,19808,Oc1c(O)cnc(c12)cc3c(c2O)ncc(c3)O,MIJDYXAWJIIKBZ-UHFFFAOYSA-N,-3.048,303.94029,-53.28412,562.9624,6.4641,-1512.86859,-0.24278,-0.18089,-1512.91722,-0.24916,-0.17668,2808.370629119,-792.15514,-0.1455,-0.08448
19648,19809,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)nccc3O,MIZNWDVQVAJTOU-UHFFFAOYSA-N,-3.041,302.00187,-54.10856,545.56442,6.32132,-1324.48961,-0.23041,-0.15559,-1324.53811,-0.23327,-0.15903,2144.629092038,-868.38247,-0.21275,-0.13127
19649,19810,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,MKPBLEGPAHMCCN-UHFFFAOYSA-N,-0.84,401.40445,-46.68778,681.64317,7.43809,-3687.96881,-0.27694,-0.20381,-3688.01687,-0.26328,-0.1868,5141.148016483,-967.53853,-0.21693,-0.13262
19650,19811,c1c(O)cnc(c12)c(O)c3c(c2)nccc3O,MKWZIJVKKUGWEE-UHFFFAOYSA-N,-3.379,223.46956,-38.90624,416.73847,5.26408,-946.73014,-0.17483,-0.10276,-946.77076,-0.18482,-0.1086,1375.26407326,-736.85013,-0.15667,-0.08807
19651,19812,Nc1c(N)cnc(c12)cc3c(c2N)nccc3N,MLGKOZQBADIJBX-UHFFFAOYSA-N,-3.689,292.54699,-49.95094,519.88618,6.11059,-1324.49528,-0.2293,-0.16539,-1324.5404,-0.2429,-0.16364,2208.552043606,-946.74024,-0.17445,-0.10584
19652,19813,Fc1cc(F)nc(c12)cc3c(c2F)ncc(F)c3F,MNEJQTGPQXJSMZ-UHFFFAOYSA-N,-4.378,264.87726,-38.06218,475.43212,5.74576,-1136.11143,-0.23686,-0.17103,-1136.14499,-0.24352,-0.16503,1833.558801973,-1021.89397,-0.17338,-0.09744
19653,19814,Fc1cc(F)nc(c12)c(F)c3c(c2F)nccc3,MOLOHFYIYWTLDN-UHFFFAOYSA-N,-4.045,224.63848,-30.45294,417.42376,5.2697,-736.83873,-0.15785,-0.09174,-736.86948,-0.1691,-0.10396,1122.627832148,-792.16268,-0.14642,-0.07684
19654,19815,Fc1c(F)cnc(c12)cc3c(c2)nccc3,MOPCLKRBJSFTCO-UHFFFAOYSA-N,-3.767,223.81071,-34.99054,416.99687,5.2662,-946.74539,-0.18087,-0.10349,-946.78236,-0.1882,-0.10845,1379.696248295,-871.58661,-0.18647,-0.09841
19655,19816,Nc1c(N)cnc(c12)cc3c(c2)nccc3,MOVUFESDLNUMRR-UHFFFAOYSA-N,-2.686,235.11006,-35.75618,436.0239,5.42235,-792.15335,-0.15307,-0.08275,-792.19194,-0.16848,-0.09657,1236.612814175,-3687.9763,-0.28235,-0.21336
19656,19817,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,MPMJWMOSMWNFJW-UHFFFAOYSA-N,-0.755,210.57632,-15.36674,396.87051,5.10102,-769.22462,-0.2035,-0.12519,-769.23688,-0.20968,-0.12942,1014.617428585,-947.71542,-0.22309,-0.14109
19657,19818,O=S(=O)(O)c(c1)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,MRCZDRQHPCFLGL-UHFFFAOYSA-N,-1.263,274.6386,-22.66578,489.04331,5.85747,-1817.75429,-0.2357,-0.15934,-1817.77362,-0.23045,-0.1559,2183.335744298,-1512.87655,-0.23801,-0.16768
19658,19819,c1cc(N)nc(c12)c(N)c3c(c2N)nccc3N,MSDBPJHSWBSIAP-UHFFFAOYSA-N,-3.717,217.55457,-23.91706,406.32293,5.1786,-871.58908,-0.17419,-0.10662,-871.61294,-0.18081,-0.11154,1267.12161852,-2441.1688,-0.25394,-0.18282
19659,19820,c1c(F)cnc(c12)cc3c(c2F)ncc(F)c3,MXJQMLRVOBWDES-UHFFFAOYSA-N,-3.835,233.21038,-30.37509,431.63972,5.38637,-792.14903,-0.15795,-0.08975,-792.18027,-0.16863,-0.10148,1252.785736497,-967.54185,-0.21293,-0.1324
19660,19821,c1cc(F)nc(c12)c(F)c3c(c2)ncc(F)c3F,MZMKZSIMVXAMDF-UHFFFAOYSA-N,-4.098,243.83329,-45.10406,449.03072,5.52909,-847.45047,-0.15784,-0.08148,-847.49868,-0.17169,-0.09693,1354.428921191,-1021.91066,-0.16945,-0.09922
19661,19822,Nc1cc(N)nc(c12)c(N)c3c(c2)nccc3,NARJEQWIUYTXJW-UHFFFAOYSA-N,-3.408,297.02319,-52.33251,531.4925,6.20584,-1324.49522,-0.22962,-0.16444,-1324.54351,-0.24141,-0.16031,2176.536827885,-946.73848,-0.17978,-0.09901
19662,19823,Oc1c(O)cnc(c12)c(O)c3c(c2O)nccc3O,NASBFFRBSQNMIS-UHFFFAOYSA-N,-2.819,316.45618,-58.72578,568.14087,6.5066,-1512.87652,-0.23262,-0.17302,-1512.92954,-0.24299,-0.17218,2718.994953503,-1066.68954,-0.22678,-0.13735
19663,19824,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)ncc(O)c3O,NBSDLWNPOMCWAK-UHFFFAOYSA-N,-3.025,383.68924,-52.32006,662.61354,7.28192,-3064.57861,-0.26405,-0.18443,-3064.63203,-0.2489,-0.17042,3826.215423731,-681.53656,-0.17151,-0.10035
19664,19825,Nc1cc(N)nc(c12)c(N)c3c(c2)nc(N)cc3,NCYWOOHGFCSNNO-UHFFFAOYSA-N,-3.658,246.20909,-31.96821,450.92188,5.54461,-947.70547,-0.21573,-0.14269,-947.73244,-0.22413,-0.14988,1411.718333446,-1136.09951,-0.22442,-0.15533
19665,19826,Oc1cc(O)nc(c12)cc3c(c2)nc(O)cc3O,NFQJXNNCHMGZTR-UHFFFAOYSA-N,-3.068,261.05453,-44.6577,471.72021,5.7153,-958.06666,-0.13446,-0.07086,-958.11477,-0.15179,-0.08509,1651.530378573,-946.73998,-0.17049,-0.10481
19666,19827,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,NFTXRRPMMKDNAD-UHFFFAOYSA-N,-0.79,214.58513,-28.93099,404.37853,5.16264,-796.41202,-0.1821,-0.10552,-796.44196,-0.19159,-0.11311,1117.977995667,-3064.58049,-0.2674,-0.19485
19667,19828,c1cc(C(=O)O)nc(c12)cc3c(c2)ncc(c3)C(=O)O,NHZIIZCCVCYSAH-UHFFFAOYSA-N,-3.126,253.02691,-43.07397,461.93643,5.63501,-902.76403,-0.14617,-0.07383,-902.81002,-0.16236,-0.08786,1497.658578808,-1817.76155,-0.24671,-0.16586
19668,19829,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nc(C(=O)O)cc3C(=O)O,NJSCZMZULUKHTL-UHFFFAOYSA-N,-2.954,237.1112,-36.68509,440.15482,5.45625,-792.14997,-0.15152,-0.0827,-792.18922,-0.16704,-0.0974,1225.111369141,-946.73264,-0.17586,-0.09656
19669,19830,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,NKFBIDHMBJWQAF-UHFFFAOYSA-N,-1.21,217.96136,-25.77585,410.38947,5.21197,-681.54472,-0.16006,-0.09185,-681.56934,-0.17335,-0.10298,997.381245207,-4311.37248,-0.28082,-0.21491
19670,19831,c1cc(F)nc(c12)c(F)c3c(c2F)nccc3F,NLSDGSQSNPMTDT-UHFFFAOYSA-N,-4.045,240.61152,-29.66449,440.38078,5.4581,-847.46293,-0.14583,-0.07438,-847.49534,-0.15956,-0.08696,1398.596475119,-3687.96145,-0.27538,-0.20237
19671,19832,c1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)cc3O,NNKSFASOKARVDY-UHFFFAOYSA-N,-3.054,224.22127,-13.92455,419.45416,5.28636,-967.53907,-0.21377,-0.13336,-967.54927,-0.21439,-0.13291,1249.227819884,-3064.5919,-0.26703,-0.18769
19672,19833,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)nccc3O,NNSIWAOXPHENAH-UHFFFAOYSA-N,-2.739,212.13919,-14.81763,401.24028,5.13689,-769.22844,-0.20892,-0.126,-769.23964,-0.21269,-0.12912,993.473512682,-3064.57056,-0.26213,-0.18788
19673,19834,Fc1c(F)c(F)nc(c12)cc3c(c2)ncc(F)c3F,NOOYCQIAORMNQY-UHFFFAOYSA-N,-4.53,212.62006,-15.27327,402.31081,5.14567,-769.24566,-0.21532,-0.12507,-769.25735,-0.21894,-0.12718,985.079269757,-1512.87966,-0.23327,-0.17008
19674,19835,Nc1ccnc(c12)cc3c(c2N)nccc3,NPQQHJFLFJDDDZ-UHFFFAOYSA-N,-2.724,251.95554,-39.37766,457.9715,5.60247,-902.76542,-0.13827,-0.07623,-902.80717,-0.15438,-0.09009,1519.316747562,-946.74435,-0.17213,-0.10571
19675,19836,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3,NQVNSKMRZRGVHZ-UHFFFAOYSA-N,-2.898,260.05017,-48.71213,471.20617,5.71108,-958.06676,-0.14414,-0.06879,-958.11846,-0.16033,-0.0842,1643.863297103,-947.71676,-0.22176,-0.15193
19676,19837,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)nccc3,NSGCYHRCLGBTAQ-UHFFFAOYSA-N,-2.778,219.1716,-14.38539,412.48172,5.22914,-868.39498,-0.21948,-0.12893,-868.40521,-0.22023,-0.12924,1099.228192859,-2441.18061,-0.25922,-0.1786
19677,19838,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2)ncc(c3)S(=O)(=O)O,NSLWUXCJBUOJSX-UHFFFAOYSA-N,-0.865,326.26587,-38.47884,564.34734,6.47547,-2441.1583,-0.25492,-0.17285,-2441.19659,-0.24464,-0.16308,3034.996376573,-792.15664,-0.15445,-0.07831
19678,19839,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3,NTNPFFOUWAJJSZ-UHFFFAOYSA-N,-1.808,222.86323,-14.75772,415.81389,5.25649,-967.53062,-0.21151,-0.13322,-967.54164,-0.21344,-0.13384,1255.620960164,-2441.18152,-0.25827,-0.17308
19679,19840,c1c(O)c(O)nc(c12)cc3c(c2O)nc(O)c(c3)O,NUCCXKSCOHLCTQ-UHFFFAOYSA-N,-2.909,236.22772,-37.16506,435.54281,5.4184,-792.14211,-0.1206,-0.07604,-792.17827,-0.13914,-0.09192,1243.305276157,-3064.58027,-0.263,-0.18647
19680,19841,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,NVVQQJMIBGEBLX-UHFFFAOYSA-N,-0.734,227.69212,-36.82619,421.91671,5.30657,-1021.89522,-0.16727,-0.10262,-1021.93386,-0.17547,-0.10891,1526.513814803,-1817.74324,-0.24067,-0.16049
19681,19842,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,NVYCPRABICXPHZ-UHFFFAOYSA-N,-0.712,225.97784,-28.2477,418.02176,5.27461,-736.84233,-0.13024,-0.08626,-736.86901,-0.14489,-0.099,1129.128909247,-967.5222,-0.2107,-0.13285
19682,19843,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,NVYHOQQGLPMQTN-UHFFFAOYSA-N,-0.797,234.04171,-35.78373,431.15757,5.38241,-792.14957,-0.15715,-0.08727,-792.18636,-0.17046,-0.1011,1248.364636226,-902.75557,-0.14674,-0.07481
19683,19844,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(cc3)S(=O)(=O)O,NWIAJZNGCFNZDO-UHFFFAOYSA-N,-0.886,277.40355,-44.90979,506.11068,5.99753,-1136.10098,-0.22833,-0.14611,-1136.14119,-0.22985,-0.14752,1733.722527351,-721.24462,-0.18546,-0.11128
19684,19845,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(cc3)C(=O)O,NWLXZUCXBLDZDM-UHFFFAOYSA-N,-2.972,296.1452,-50.59324,525.03585,6.15285,-1324.49526,-0.23099,-0.16577,-1324.54081,-0.2419,-0.16326,2194.18105175,-847.46005,-0.1589,-0.07724
19685,19846,Oc1cc(O)nc(c12)c(O)c3c(c2O)ncc(c3)O,NXEGSZYHIOJHSK-UHFFFAOYSA-N,-2.729,236.07716,-12.36114,436.713,5.428,-1165.8354,-0.22555,-0.14017,-1165.84301,-0.22211,-0.1366,1506.406644731,-947.71488,-0.22087,-0.15135
19686,19847,O=C(O)c(c1)cnc(c12)cc3c(c2C(=O)O)nccc3,NXQZUWRHDGXKHN-UHFFFAOYSA-N,-3.11,297.67407,-52.78957,533.8511,6.22519,-1324.48948,-0.22962,-0.1551,-1324.5364,-0.23446,-0.16019,2177.291607067,-947.71742,-0.22454,-0.14309
19687,19848,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3,NXZJZUWFIPFHFM-UHFFFAOYSA-N,-1.101,368.91764,-48.93381,620.92942,6.93983,-3064.5836,-0.27258,-0.19854,-3064.63359,-0.26063,-0.17954,3938.743536576,-868.40623,-0.21666,-0.12981
19688,19849,Nc1cc(N)nc(c12)c(N)c3c(c2)nccc3N,NZWDDSGXKCYQIC-UHFFFAOYSA-N,-3.711,227.76181,-14.84133,421.64364,5.30433,-1066.67357,-0.21418,-0.13559,-1066.68443,-0.21519,-0.13535,1398.503407848,-1512.86928,-0.24268,-0.18088
19689,19850,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(cc3)S(=O)(=O)O,OCRAMBLMCQJNGC-UHFFFAOYSA-N,-1.172,294.09534,-51.71142,527.78802,6.17544,-1324.48813,-0.22701,-0.1671,-1324.53592,-0.23992,-0.1632,2213.425496593,-1324.49028,-0.23038,-0.15556
19690,19851,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,ODOWSJAAVHRTQC-UHFFFAOYSA-N,-0.911,331.80202,-43.73539,577.65635,6.58469,-2441.17156,-0.25869,-0.17741,-2441.21571,-0.24767,-0.16219,2902.296421839,-3687.96885,-0.27695,-0.20384
19691,19852,O=S(=O)(O)c1ccnc(c12)cc3c(c2S(=O)(=O)O)nccc3,OEEROUYSQAEXMF-UHFFFAOYSA-N,-1.123,219.60702,-13.9336,413.83226,5.24023,-868.39943,-0.22029,-0.12983,-868.40931,-0.22073,-0.12981,1093.474780553,-946.73014,-0.17482,-0.10277
19692,19853,Fc1c(F)cnc(c12)c(F)c3c(c2F)nccc3,OGAIXGYTXHAQCB-UHFFFAOYSA-N,-4.047,224.52217,-13.88655,419.8132,5.28931,-967.54569,-0.21904,-0.13285,-967.55545,-0.21905,-0.13226,1235.9334385,-1324.49568,-0.2294,-0.1654
19693,19854,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)ncc(N)c3N,OIPHSXIKYDELQU-UHFFFAOYSA-N,-4.01,254.70495,-36.90192,472.75907,5.72382,-947.71282,-0.22111,-0.14177,-947.74508,-0.22276,-0.14668,1362.691376607,-1136.11205,-0.23683,-0.17102
19694,19855,c1c(O)cnc(c12)c(O)c3c(c2)nccc3,OIWXBYBIYNQLTR-UHFFFAOYSA-N,-3.215,312.09859,-55.13898,564.4118,6.476,-1512.88701,-0.24332,-0.1821,-1512.93729,-0.25111,-0.17797,2716.626140333,-736.83834,-0.15785,-0.09176
19695,19856,Nc1c(N)c(N)nc(c12)cc3c(c2)nc(N)c(c3)N,OKCDBKUPBGVHMU-UHFFFAOYSA-N,-3.936,241.37076,-37.90494,442.65341,5.47675,-847.44488,-0.15045,-0.08214,-847.48561,-0.16379,-0.09598,1375.048435904,-946.74542,-0.1809,-0.10349
19696,19857,c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3,OKVQAKRLGSGGKG-UHFFFAOYSA-N,-3.071,354.91003,-37.05706,596.404,6.73855,-3064.55767,-0.26448,-0.19356,-3064.59492,-0.25314,-0.17914,4143.518663561,-792.15337,-0.15309,-0.08276
19697,19858,O=C(O)c(c1)cnc(c12)cc3c(c2)ncc(c3)C(=O)O,OLLMFKRQZBYDLL-UHFFFAOYSA-N,-3.185,241.40186,-13.07072,444.6708,5.49331,-1264.99742,-0.22602,-0.14295,-1265.00612,-0.22207,-0.13792,1666.462656034,-769.22457,-0.20348,-0.1252
19698,19859,c1cc(F)nc(c12)cc3c(c2F)nc(F)cc3,OOGPLICHDHHLNC-UHFFFAOYSA-N,-3.855,246.82952,-26.42129,455.1963,5.57969,-1194.34019,-0.22375,-0.13628,-1194.36436,-0.22286,-0.13522,1343.660524573,-1817.75441,-0.23568,-0.15932
19699,19860,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,OOGRKVMLHGBWQD-UHFFFAOYSA-N,-2.819,238.69048,-28.86035,433.78839,5.404,-947.71654,-0.23158,-0.16331,-947.74155,-0.23761,-0.15826,1472.411355862,-871.58912,-0.17419,-0.10664
19700,19861,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)nc(C(=O)O)cc3C(=O)O,ORAUEFXOJMZFJD-UHFFFAOYSA-N,-3.141,323.01126,-64.011,574.34601,6.55753,-1512.8695,-0.23294,-0.15479,-1512.92867,-0.23618,-0.15843,2614.652461548,-792.14904,-0.15797,-0.08977
19701,19862,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,ORGLXSDHHHQNGN-UHFFFAOYSA-N,-0.822,234.81252,-14.05141,434.06582,5.40628,-1165.83839,-0.22033,-0.13951,-1165.84835,-0.21873,-0.13667,1526.568794749,-847.45054,-0.15786,-0.08149
19702,19863,c1c(O)c(O)nc(c12)c(O)c3c(c2)ncc(O)c3O,ORKBEAGAENUHBK-UHFFFAOYSA-N,-2.885,225.048,-14.10663,422.39715,5.31052,-967.56183,-0.22118,-0.13358,-967.57222,-0.22115,-0.13183,1232.936446129,-1324.49609,-0.22958,-0.16447
19703,19864,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2)ncc(c3)C(=O)O,OSFKTHLQOJESJR-UHFFFAOYSA-N,-3.062,213.89401,-22.80043,402.25234,5.14519,-796.40809,-0.16923,-0.11079,-796.43044,-0.1788,-0.11727,1130.963846117,-1512.87722,-0.23254,-0.173
19704,19865,O=C(O)c(c1)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,OSONQROXXTUCEO-UHFFFAOYSA-N,-2.933,236.48202,-12.78404,438.61819,5.44364,-1165.85327,-0.22765,-0.13985,-1165.86158,-0.22428,-0.13552,1506.341943621,-3064.57872,-0.26401,-0.18441
19705,19866,Nc1c(N)cnc(c12)c(N)c3c(c2)nccc3,OSWAVFWFNIQXFY-UHFFFAOYSA-N,-3.425,293.91302,-37.32926,528.99687,6.18536,-1817.75569,-0.2409,-0.15346,-1817.79186,-0.23295,-0.14573,1989.738162756,-947.70613,-0.21573,-0.14267
19706,19867,Oc1c(O)c(O)nc(c12)cc3c(c2O)nc(O)cc3,OVVFLVMOKKMFTB-UHFFFAOYSA-N,-2.857,215.49235,-31.78651,405.80515,5.17435,-796.39975,-0.17952,-0.10891,-796.43176,-0.18831,-0.11692,1107.175778171,-958.06642,-0.13444,-0.07085
19707,19868,c1cc(N)nc(c12)cc3c(c2N)ncc(N)c3N,OWUAEAPEGXUOIM-UHFFFAOYSA-N,-3.697,220.17954,-32.76315,414.99841,5.2498,-681.52611,-0.16244,-0.09342,-681.55738,-0.1722,-0.10874,973.135604543,-796.41181,-0.18209,-0.10551
19708,19869,c1ccnc(c12)c(F)c3c(c2F)nccc3,OWUDTPKEXHDGTE-UHFFFAOYSA-N,-3.453,217.52196,-14.99465,408.95969,5.20024,-868.39154,-0.21411,-0.12799,-868.40315,-0.21678,-0.12934,1123.554856376,-902.76378,-0.14615,-0.07379
19709,19870,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2)nccc3,OWVHRZLKGLPOOE-UHFFFAOYSA-N,-1.194,368.002,-44.37942,642.704,7.11853,-3064.56896,-0.26779,-0.18945,-3064.61469,-0.25258,-0.17346,3945.446062157,-792.15003,-0.15156,-0.08271
19710,19871,c1cc(O)nc(c12)c(O)c3c(c2O)nccc3O,OYHGBZAHUWVSFH-UHFFFAOYSA-N,-2.947,223.29472,-14.56982,417.18713,5.26776,-967.54786,-0.21848,-0.13187,-967.55852,-0.21988,-0.13202,1247.870772264,-681.54419,-0.16008,-0.09186
19711,19872,Nc1c(N)c(N)nc(c12)cc3c(c2N)nccc3,OYSOPMKMLJUVMQ-UHFFFAOYSA-N,-3.588,212.287,-26.49411,399.26706,5.12069,-796.41412,-0.18455,-0.10633,-796.44106,-0.19401,-0.11297,1137.076517549,-847.46296,-0.14583,-0.07438
19712,19873,Nc1c(N)c(N)nc(c12)cc3c(c2)ncc(N)c3N,OYTIBFOIBMNLGB-UHFFFAOYSA-N,-4.013,234.53761,-34.1884,433.20888,5.39925,-792.15279,-0.1574,-0.08266,-792.18923,-0.1722,-0.09412,1243.899999375,-967.53852,-0.21375,-0.13339
19713,19874,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(c3)C(=O)O,OYVXCRLXEVEUAG-UHFFFAOYSA-N,-3.114,216.0333,-33.56136,408.8117,5.19902,-796.41038,-0.18747,-0.10415,-796.44371,-0.19777,-0.11403,1103.206864447,-769.22841,-0.20889,-0.12601
19714,19875,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(cc3)C(=O)O,OZDRQIYGYPWBQR-UHFFFAOYSA-N,-2.96,233.4841,-33.7985,432.89221,5.39665,-792.15907,-0.15694,-0.07943,-792.19558,-0.17241,-0.09239,1249.876079491,-769.24566,-0.21532,-0.12508
19715,19876,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)cc3S(=O)(=O)O,PBLNPGGGWORHRW-UHFFFAOYSA-N,-0.738,215.57856,-29.44124,407.26487,5.18633,-796.4116,-0.18974,-0.10352,-796.44073,-0.19937,-0.11376,1113.916774015,-902.76511,-0.13827,-0.07622
19716,19877,O=C(O)c1ccnc(c12)cc3c(c2)nccc3C(=O)O,PBPMZSXTCWPEQO-UHFFFAOYSA-N,-3.085,226.90858,-28.5327,424.09372,5.32444,-736.84831,-0.15998,-0.09035,-736.87814,-0.17306,-0.10255,1114.161162549,-958.06663,-0.14413,-0.06877
19717,19878,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)c(c3)N,PCBNQMPPFWQRNH-UHFFFAOYSA-N,-4.112,349.67921,-31.21637,575.50805,6.56706,-3064.55941,-0.26705,-0.1944,-3064.58987,-0.2571,-0.1822,4217.876564275,-868.39501,-0.21942,-0.12889
19718,19879,c1c(O)c(O)nc(c12)cc3c(c2O)nccc3,PCEBOILXVRTNTR-UHFFFAOYSA-N,-3.072,229.99454,-24.02869,424.61425,5.32871,-792.15092,-0.15227,-0.08285,-792.17578,-0.1629,-0.09303,1274.423122248,-2441.15799,-0.25495,-0.17288
19719,19880,Nc1c(N)c(N)nc(c12)cc3c(c2N)nc(N)c(c3)N,PCKMCPPYXFWZST-UHFFFAOYSA-N,-3.973,224.33348,-38.1287,420.20977,5.29256,-946.75581,-0.18214,-0.09999,-946.79534,-0.19145,-0.10645,1379.39475694,-967.52984,-0.21156,-0.13327
19720,19881,c1c(N)c(N)nc(c12)cc3c(c2N)ncc(c3)N,PCNNQBGZVHLMDJ-UHFFFAOYSA-N,-3.672,387.927,-36.76707,632.85004,7.03766,-3687.9724,-0.27999,-0.20877,-3688.00889,-0.26431,-0.19141,5314.138798864,-792.14202,-0.12059,-0.07602
19721,19882,c1cc(N)nc(c12)cc3c(c2N)nccc3,PCOZOWHZMONEIS-UHFFFAOYSA-N,-2.693,213.38172,-14.61637,404.13224,5.16062,-769.23752,-0.21521,-0.12483,-769.24845,-0.21721,-0.12658,981.30098095,-1021.89522,-0.16728,-0.10262
19722,19883,Nc1cc(N)nc(c12)c(N)c3c(c2N)nccc3N,PEYLJTYJKGVWST-UHFFFAOYSA-N,-4.176,420.61264,-38.79797,662.22208,7.27871,-4311.36867,-0.28281,-0.21376,-4311.40698,-0.27065,-0.20009,6582.558745455,-736.84198,-0.13019,-0.08627
19723,19884,c1c(F)c(F)nc(c12)c(F)c3c(c2F)nccc3,PFWXWLJPUARGMQ-UHFFFAOYSA-N,-4.099,236.27511,-40.71525,436.42159,5.42561,-792.15168,-0.14812,-0.08034,-792.19417,-0.16584,-0.09677,1234.502174717,-792.14965,-0.15715,-0.08726
19724,19885,c1c(F)cnc(c12)c(F)c3c(c2)nccc3,PGEKHFFRMZONMR-UHFFFAOYSA-N,-3.679,360.15312,-40.06998,627.98669,6.99774,-3064.56723,-0.2611,-0.18613,-3064.60658,-0.24676,-0.17263,3920.292288267,-1136.10156,-0.22833,-0.1461
19725,19886,c1cc(F)nc(c12)cc3c(c2)nccc3F,PINQNIYVJZGZJK-UHFFFAOYSA-N,-3.687,388.21974,-42.34059,637.48654,7.07571,-3687.95844,-0.2732,-0.1998,-3688.00215,-0.26017,-0.1874,5267.495458048,-1324.49588,-0.23094,-0.16573
19726,19887,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)cc3,PJBOPESGARRDAJ-UHFFFAOYSA-N,-4.021,225.6564,-39.93109,420.1862,5.29237,-946.7298,-0.17482,-0.09772,-946.77167,-0.18589,-0.10914,1369.900555357,-1165.83544,-0.2256,-0.1402
19727,19888,Nc1c(N)c(N)nc(c12)cc3c(c2N)nc(N)c(N)c3N,PJDGBUJIFFALBX-UHFFFAOYSA-N,-4.055,217.68231,-14.87946,409.19535,5.20217,-868.39053,-0.20972,-0.12953,-868.40233,-0.21306,-0.1308,1127.008713314,-1324.49036,-0.2296,-0.15507
19728,19889,c1c(F)c(F)nc(c12)cc3c(c2)nccc3F,PJIHTEOTHDDGGF-UHFFFAOYSA-N,-3.789,280.92262,-32.09839,510.67298,6.03498,-1817.75495,-0.24099,-0.16466,-1817.78639,-0.2381,-0.15538,2165.424436273,-3064.58359,-0.27256,-0.19857
19729,19890,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,PJVCRWWPOOPXDN-UHFFFAOYSA-N,-1.2,391.30047,-42.76967,648.25404,7.16407,-3687.97506,-0.27883,-0.20364,-3688.01776,-0.26225,-0.1875,5181.58154032,-1066.67357,-0.21417,-0.13559
19730,19891,c1c(F)cnc(c12)c(F)c3c(c2F)nccc3F,PJWPDCDSZYYICB-UHFFFAOYSA-N,-4.073,224.67249,-14.10484,420.77863,5.29723,-967.54477,-0.2143,-0.1344,-967.55535,-0.21464,-0.13334,1240.855971509,-1324.48894,-0.22697,-0.16711
19731,19892,c1cc(N)nc(c12)c(N)c3c(c2N)ncc(c3)N,PKCRSVAVJZZNHV-UHFFFAOYSA-N,-3.538,224.54411,-14.23103,420.84515,5.29778,-967.54613,-0.21897,-0.13293,-967.55653,-0.21845,-0.13194,1234.730721891,-2441.17122,-0.2587,-0.17742
19732,19893,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)ncc(c3)O,PLMRHGQSNLJTKI-UHFFFAOYSA-N,-3.014,221.95401,-35.20819,420.36235,5.29382,-871.58278,-0.18827,-0.09925,-871.61729,-0.19802,-0.108,1211.684598675,-868.39939,-0.22029,-0.12982
19733,19894,c1cc(N)nc(c12)c(N)c3c(c2N)nccc3,PMHYHKMYKUPTRO-UHFFFAOYSA-N,-3.398,231.57155,-13.25081,432.43667,5.39291,-1066.71004,-0.22521,-0.13706,-1066.71907,-0.22266,-0.13367,1357.392394573,-967.5451,-0.21905,-0.13288
19734,19895,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)nccc3,PMNSEFDJAOZAAT-UHFFFAOYSA-N,-3.597,232.39739,-12.47419,433.78939,5.40401,-1066.70093,-0.22918,-0.13665,-1066.70889,-0.22474,-0.13241,1342.446699629,-947.71296,-0.22114,-0.1418
19735,19896,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)ncc(c3)C(=O)O,PNDCFHWTVBNWSO-UHFFFAOYSA-N,-2.907,355.11136,-38.49192,623.12043,6.95781,-3064.57146,-0.26915,-0.1913,-3064.60903,-0.2556,-0.17677,4081.093640216,-1512.88753,-0.24344,-0.18214
19736,19897,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(c3)C(=O)O,PNSKNTPYKRUYMJ-UHFFFAOYSA-N,-3.123,290.7801,-50.62711,516.333,6.08143,-1324.48247,-0.23408,-0.16002,-1324.52931,-0.23877,-0.15988,2262.424206512,-847.44488,-0.15045,-0.08214
19737,19898,Fc1c(F)c(F)nc(c12)cc3c(c2F)ncc(F)c3F,POOIUPCBNMEKOX-UHFFFAOYSA-N,-4.805,222.93559,-23.84588,416.45397,5.26174,-759.31379,-0.21026,-0.13336,-759.3336,-0.21831,-0.14078,1077.082305219,-3064.55771,-0.26453,-0.19341
19738,19899,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)ncc(C(=O)O)c3C(=O)O,PORICFCVOPUGAB-UHFFFAOYSA-N,-3.047,270.48445,-44.31171,484.15053,5.81731,-1136.08832,-0.22166,-0.14382,-1136.12821,-0.22762,-0.14909,1843.413052249,-1264.99743,-0.22603,-0.14297
19739,19900,O=S(=O)(O)c(c1)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,PSRHBMRQAWDKQQ-UHFFFAOYSA-N,-0.711,230.7293,-13.7951,429.40935,5.36806,-1066.68708,-0.2209,-0.13655,-1066.69677,-0.2186,-0.13373,1365.294080239,-1194.34028,-0.22377,-0.1363
19740,19901,Fc1c(F)cnc(c12)c(F)c3c(c2F)nccc3F,PTOBAQOGQTVKKG-UHFFFAOYSA-N,-4.297,216.77315,-22.17862,404.98338,5.1676,-871.5737,-0.17158,-0.11009,-871.59527,-0.17811,-0.11503,1271.880754773,-947.71703,-0.23159,-0.16332
19741,19902,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,PTZYABQDLQQXNU-UHFFFAOYSA-N,-3.156,217.56071,-14.04825,408.68587,5.19799,-868.37757,-0.21288,-0.12945,-868.38756,-0.21571,-0.13146,1120.114899006,-1512.87014,-0.23292,-0.15473
19742,19903,O=S(=O)(O)c(c1)cnc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,PULOIODCMGOJQQ-UHFFFAOYSA-N,-1.103,380.30818,-34.63348,642.52781,7.11708,-3687.97417,-0.27557,-0.20248,-3688.00758,-0.26036,-0.18734,5184.570327467,-1165.83838,-0.22034,-0.13953
19743,19904,Fc1cc(F)nc(c12)cc3c(c2)ncc(F)c3,PVTUBLHQBSAECV-UHFFFAOYSA-N,-3.888,213.84895,-14.80542,405.29545,5.17017,-769.24347,-0.21567,-0.12581,-769.25483,-0.21741,-0.12702,972.843927672,-967.56118,-0.2212,-0.13362
19744,19905,c1c(F)c(F)nc(c12)cc3c(c2F)nccc3F,PWSONTCWZZCGFE-UHFFFAOYSA-N,-4.134,234.96694,-32.71578,432.92232,5.39689,-792.14901,-0.14117,-0.08785,-792.18283,-0.15728,-0.10053,1251.010142533,-796.40781,-0.16923,-0.11081
19745,19906,c1cc(C(=O)O)nc(c12)cc3c(c2)nc(cc3)C(=O)O,PXACAWFUNOVGHK-UHFFFAOYSA-N,-3.174,231.16816,-12.82448,430.92861,5.38053,-1066.692,-0.22273,-0.13746,-1066.70035,-0.22019,-0.13477,1358.05478999,-1165.85327,-0.22767,-0.13986
19746,19907,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(c3)C(=O)O,PXBOLYYOKWTDIP-UHFFFAOYSA-N,-2.932,362.27116,-40.8533,625.35517,6.97615,-3064.58902,-0.26959,-0.19045,-3064.63032,-0.25588,-0.17181,3978.155342231,-1817.75578,-0.2409,-0.15345
19747,19908,Nc1c(N)cnc(c12)cc3c(c2N)ncc(N)c3N,PZCAVAQXKSUECZ-UHFFFAOYSA-N,-4.096,418.40902,-41.56438,653.17613,7.20447,-4311.35385,-0.28199,-0.21515,-4311.39612,-0.26912,-0.19946,6668.576090129,-796.39942,-0.17951,-0.10891
19748,19909,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,PZZPVSPUGNCKLY-UHFFFAOYSA-N,-1.094,229.92798,-13.8786,428.06984,5.35707,-1066.6951,-0.21796,-0.13715,-1066.70504,-0.21715,-0.13511,1378.96201471,-681.52587,-0.16244,-0.09343
19749,19910,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)cc3F,QBRIOZBIXWOCMC-UHFFFAOYSA-N,-4.663,277.91746,-45.02473,508.84889,6.02001,-1136.10291,-0.22558,-0.15217,-1136.14249,-0.22829,-0.1575,1744.12519663,-868.39153,-0.21414,-0.128
19750,19911,O=S(=O)(O)c(c1)cnc(c12)cc3c(c2)nccc3,QDIDCRURKXZTRX-UHFFFAOYSA-N,-3.349,343.29082,-72.38253,606.8215,6.82405,-1701.25433,-0.2346,-0.15864,-1701.32194,-0.23995,-0.1646,3125.207497683,-3064.569,-0.26777,-0.18941
19751,19912,c1ccnc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,QDJWUXSROIWQMI-UHFFFAOYSA-N,-2.857,235.51045,-34.24816,436.97587,5.43016,-792.15386,-0.15622,-0.08205,-792.19104,-0.1726,-0.09551,1236.760410816,-967.54747,-0.21844,-0.13188
19752,19913,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)nc(C(=O)O)c(c3)C(=O)O,QDTLKGFJBAVFNE-UHFFFAOYSA-N,-2.92,211.38792,-17.09019,396.80534,5.10049,-796.41933,-0.17532,-0.11161,-796.43533,-0.18188,-0.11591,1148.809173896,-796.41372,-0.18457,-0.10636
19753,19914,Fc1cc(F)nc(c12)c(F)c3c(c2F)ncc(F)c3F,QDZKNUZALALKER-UHFFFAOYSA-N,-4.638,317.18089,-61.76104,552.44967,6.37783,-1512.86443,-0.23068,-0.15452,-1512.92133,-0.23579,-0.15805,2698.225240554,-792.15285,-0.15741,-0.08267
19754,19915,Fc1cc(F)nc(c12)c(F)c3c(c2)nc(F)cc3,QEEAWRGGXDEYFR-UHFFFAOYSA-N,-4.196,362.7937,-38.13653,629.42895,7.00958,-3064.58252,-0.26873,-0.19786,-3064.62034,-0.25241,-0.17748,3936.805005674,-796.40988,-0.18745,-0.10414
19755,19916,c1c(O)cnc(c12)c(O)c3c(c2O)nccc3,QEOJMEHSXSFAGC-UHFFFAOYSA-N,-3.425,245.02392,-38.8829,451.65,5.55059,-847.4662,-0.15096,-0.07487,-847.50889,-0.16904,-0.08845,1363.444312794,-792.15913,-0.15698,-0.07945
19756,19917,Fc1c(F)c(F)nc(c12)cc3c(c2F)nc(F)cc3F,QGWMFZZUUFEZQE-UHFFFAOYSA-N,-4.846,222.66057,-36.03495,414.57307,5.24631,-946.73592,-0.17881,-0.09954,-946.7749,-0.1883,-0.10716,1389.005917369,-796.41111,-0.18978,-0.10357
19757,19918,O=S(=O)(O)c(c1)cnc(c12)cc3c(c2)ncc(c3)S(=O)(=O)O,QHFZBMSXEWHGMY-UHFFFAOYSA-N,-2.375,242.35031,-25.71304,445.9791,5.50405,-1194.33652,-0.21984,-0.13605,-1194.36022,-0.22298,-0.13847,1391.315963904,-736.84818,-0.16,-0.09037
19758,19919,c1c(O)cnc(c12)cc3c(c2O)ncc(c3)O,QHMVPYSPZQGSHT-UHFFFAOYSA-N,-3.226,363.40354,-42.52899,647.21096,7.15551,-3064.56745,-0.26568,-0.18866,-3064.61025,-0.25338,-0.1754,4030.413196929,-3064.55933,-0.26704,-0.1944
19759,19920,c1c(N)cnc(c12)cc3c(c2)ncc(c3)N,QIWJEMJMZGGWEE-UHFFFAOYSA-N,-2.163,305.36159,-53.1996,554.39713,6.39381,-1512.88009,-0.2491,-0.18878,-1512.92768,-0.25356,-0.17916,2736.749487012,-792.15092,-0.15227,-0.08285
19760,19921,Fc1cc(F)nc(c12)cc3c(c2F)nccc3,QJXUYQPFYQDBRP-UHFFFAOYSA-N,-3.628,287.27587,-50.13528,520.60108,6.11645,-1324.48264,-0.23241,-0.15953,-1324.52907,-0.23953,-0.15989,2271.642941921,-946.75588,-0.18209,-0.09998
19761,19922,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,QLXMJKKBQDPNNB-UHFFFAOYSA-N,-0.953,212.54162,-14.68464,401.72445,5.14086,-769.23411,-0.2137,-0.12584,-769.24476,-0.21702,-0.12864,982.542947687,-3687.97239,-0.27996,-0.20875
19762,19923,Fc1cc(F)nc(c12)cc3c(c2F)nccc3F,QNTDKELEMZPEOQ-UHFFFAOYSA-N,-4.056,223.98444,-25.64121,416.74414,5.26412,-736.83724,-0.1613,-0.0967,-736.86334,-0.17084,-0.10685,1128.714798772,-769.23754,-0.21519,-0.12482
19763,19924,Oc1ccnc(c12)cc3c(c2O)nccc3O,QNTJBGHZLDUOBV-UHFFFAOYSA-N,-3.416,216.34089,-34.72609,405.79512,5.17427,-681.53653,-0.17496,-0.09407,-681.57044,-0.18654,-0.10525,995.924465376,-4311.3688,-0.28274,-0.21375
19764,19925,c1c(N)c(N)nc(c12)c(N)c3c(c2)nccc3N,QPGXTOVBSQYVJT-UHFFFAOYSA-N,-3.697,219.82353,-31.73728,411.24152,5.21896,-871.57411,-0.17935,-0.1005,-871.60663,-0.19018,-0.11098,1253.223914763,-792.15171,-0.14814,-0.08037
19765,19926,c1cc(O)nc(c12)cc3c(c2)ncc(O)c3O,QQBMIERLKSDXEO-UHFFFAOYSA-N,-2.94,221.04307,-32.01551,415.95817,5.25767,-871.58899,-0.1795,-0.10221,-871.62053,-0.18948,-0.10948,1233.563964857,-3064.5673,-0.2611,-0.18612
19766,19927,Nc1cc(N)nc(c12)cc3c(c2N)nccc3N,QQGVDZWZRSOHCA-UHFFFAOYSA-N,-3.709,252.99405,-41.50799,460.63822,5.62435,-902.76895,-0.13567,-0.07217,-902.81316,-0.15429,-0.08617,1512.294675865,-3687.95883,-0.27327,-0.19992
19767,19928,Oc1c(O)c(O)nc(c12)cc3c(c2)nccc3,QRDRPQHKARNCSH-UHFFFAOYSA-N,-2.981,393.73173,-42.7172,694.20827,7.54121,-3687.9783,-0.27124,-0.20027,-3688.02033,-0.25911,-0.18382,5102.852981953,-946.72981,-0.17481,-0.09772
19768,19929,c1c(N)c(N)nc(c12)cc3c(c2N)nccc3,QRFVYUGXJQIZHW-UHFFFAOYSA-N,-3.38,228.58754,-36.04542,428.94461,5.36425,-736.84698,-0.1691,-0.08734,-736.88589,-0.1849,-0.10235,1095.960128615,-868.39048,-0.20977,-0.12955
19769,19930,O=S(=O)(O)c1ccnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,QRHHXCCXMDNRHY-UHFFFAOYSA-N,-0.72,221.167,-16.02113,410.91763,5.21631,-967.52748,-0.21034,-0.13068,-967.53996,-0.21387,-0.13257,1272.629135788,-1817.75508,-0.24101,-0.16466
19770,19931,Nc1ccnc(c12)c(N)c3c(c2N)nccc3N,QRONONRUVBVTEV-UHFFFAOYSA-N,-3.543,224.63068,-14.83519,421.15608,5.30033,-967.55708,-0.21971,-0.13274,-967.56863,-0.21981,-0.1309,1238.685473777,-3687.97361,-0.2789,-0.20374
19771,19932,Oc1cc(O)nc(c12)cc3c(c2O)nc(O)cc3O,QRXDDRLRJLJIDD-UHFFFAOYSA-N,-2.879,219.2215,-13.59838,412.36239,5.22816,-868.38091,-0.21678,-0.13069,-868.39023,-0.21763,-0.13124,1095.608156582,-967.54391,-0.21432,-0.13445
19772,19933,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,QWJMLBBAALVFTO-UHFFFAOYSA-N,-0.842,278.80505,-46.12262,509.62822,6.0264,-1136.09883,-0.22677,-0.14508,-1136.14036,-0.22798,-0.14798,1736.518998873,-967.54563,-0.21901,-0.13295
19773,19934,c1c(F)c(F)nc(c12)cc3c(c2)nccc3,QWXBFNCTABDAAW-UHFFFAOYSA-N,-3.742,297.61608,-52.20583,529.46775,6.18922,-1324.49348,-0.2301,-0.16532,-1324.54054,-0.24045,-0.16262,2186.430419103,-871.58286,-0.18828,-0.09925
19774,19935,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,QXFGRFUALPXMNE-UHFFFAOYSA-N,-0.609,215.53578,-26.62145,403.25222,5.1534,-681.53769,-0.16158,-0.09379,-681.56296,-0.1723,-0.10458,1007.184656683,-1066.71005,-0.22522,-0.13707
19775,19936,Nc1cc(N)nc(c12)c(N)c3c(c2)ncc(c3)N,QYKMHCYWZKPOAO-UHFFFAOYSA-N,-3.692,237.74843,-11.99365,441.5508,5.46771,-1165.85152,-0.22879,-0.14054,-1165.85879,-0.22376,-0.13558,1491.497146392,-1066.70101,-0.22921,-0.13668
19776,19937,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(c3)S(=O)(=O)O,RAABZDARPNAQKD-UHFFFAOYSA-N,-0.929,206.81678,-15.53526,394.09149,5.07822,-670.08879,-0.21113,-0.12094,-670.10111,-0.21607,-0.12457,871.233307267,-3064.57155,-0.26917,-0.19131
19777,19938,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,RAIMPTWYHZEQOX-UHFFFAOYSA-N,-0.742,396.02554,-43.08806,650.99688,7.18658,-3687.9735,-0.28157,-0.209,-3688.01731,-0.26337,-0.18848,5179.362373299,-1324.48315,-0.2341,-0.16002
19778,19939,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)ncc(c3)O,RCMIKQXZCDDVJA-UHFFFAOYSA-N,-2.88,259.22978,-37.98045,478.99593,5.77501,-1136.09875,-0.23444,-0.16724,-1136.13348,-0.24108,-0.16376,1891.838537844,-759.3138,-0.21027,-0.13337
19779,19940,c1cc(F)nc(c12)c(F)c3c(c2F)nccc3,RCXOFRNDBOGOMS-UHFFFAOYSA-N,-3.78,225.82201,-25.16499,423.43807,5.31906,-759.31994,-0.21515,-0.13065,-759.34097,-0.21987,-0.13513,1052.980943836,-1136.08919,-0.22162,-0.14381
19780,19941,O=S(=O)(O)c1ccnc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,RDZPMPHSSABROO-UHFFFAOYSA-N,-1.591,237.82119,-12.7441,441.87793,5.47039,-1165.85247,-0.22375,-0.14129,-1165.86095,-0.21914,-0.13634,1497.97412917,-1066.6871,-0.22091,-0.13657
19781,19942,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,RETJFZCMGYAJHA-UHFFFAOYSA-N,-0.77,341.64428,-68.15057,631.24207,7.02446,-1701.26156,-0.24072,-0.17235,-1701.32457,-0.24675,-0.17273,3198.536507456,-871.57369,-0.17159,-0.1101
19782,19943,c1cc(F)nc(c12)c(F)c3c(c2F)ncc(F)c3,RGKXQBSXNBIVBK-UHFFFAOYSA-N,-4.138,377.9476,-37.81424,649.46011,7.17397,-3687.96596,-0.27133,-0.19902,-3688.00411,-0.25817,-0.18376,5279.200839361,-868.37763,-0.2129,-0.12947
19783,19944,Fc1cc(F)nc(c12)cc3c(c2F)ncc(F)c3,RGUOXVAIHTUCHE-UHFFFAOYSA-N,-4.158,244.21351,-43.69828,448.13103,5.52171,-847.45071,-0.14768,-0.08056,-847.4965,-0.16338,-0.09685,1364.18849528,-3687.9745,-0.27562,-0.20257
19784,19945,c1c(O)c(O)nc(c12)cc3c(c2)nc(O)c(c3)O,RIFPZJFHGCFQAU-UHFFFAOYSA-N,-2.83,316.30104,-60.46185,548.62881,6.34647,-1512.86914,-0.2292,-0.15941,-1512.92352,-0.23644,-0.16414,2704.992221063,-769.24343,-0.21571,-0.12583
19785,19946,c1c(F)c(F)nc(c12)cc3c(c2F)nc(F)cc3F,RIOVLIHKYKNSCT-UHFFFAOYSA-N,-4.418,214.67068,-31.50829,404.13396,5.16063,-796.40468,-0.17933,-0.1043,-796.43694,-0.19037,-0.11456,1119.146600231,-792.14909,-0.14119,-0.08785
19786,19947,Fc1c(F)c(F)nc(c12)cc3c(c2)nc(F)c(F)c3,RJPFXSKAZRKELH-UHFFFAOYSA-N,-4.651,384.46611,-37.47376,633.23734,7.04084,-3687.98342,-0.27438,-0.20006,-3688.02051,-0.25835,-0.18352,5185.620435777,-1066.69207,-0.22274,-0.13748
19787,19948,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,RJQIANYOCGHXFB-UHFFFAOYSA-N,-0.866,215.16808,-36.85919,405.29707,5.17018,-796.39616,-0.18523,-0.10268,-796.43469,-0.19744,-0.11506,1112.472786205,-3064.5891,-0.2696,-0.19046
19788,19949,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,RKJOQGKJEHJBPF-UHFFFAOYSA-N,-3.17,279.22394,-44.11107,513.58596,6.05888,-1324.48551,-0.24442,-0.1824,-1324.52487,-0.24778,-0.17341,2325.195085005,-4311.35383,-0.28195,-0.21511
19789,19950,O=C(O)c1ccnc(c12)cc3c(c2)nccc3,RLZKTIMEMVSUNC-UHFFFAOYSA-N,-3.11,217.07176,-14.74825,406.92118,5.18351,-868.37298,-0.21095,-0.12851,-868.3842,-0.21409,-0.13044,1127.177614968,-1066.69507,-0.21795,-0.13715
19790,19951,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,RMDQALNQLZUKHU-UHFFFAOYSA-N,-2.953,314.01847,-33.58043,542.34262,6.29488,-2441.155,-0.25253,-0.17368,-2441.18769,-0.24623,-0.16522,3098.166766631,-1136.104,-0.22541,-0.1522
19791,19952,c1c(F)c(F)nc(c12)c(F)c3c(c2)ncc(F)c3F,RMGPMLDJBNVEKD-UHFFFAOYSA-N,-4.516,346.69973,-33.01971,581.83852,6.61902,-3064.56011,-0.26643,-0.20024,-3064.59291,-0.25553,-0.18583,4209.518882876,-1701.25484,-0.23465,-0.15867
19792,19953,Oc1c(O)cnc(c12)c(O)c3c(c2O)nccc3,ROTDXPWTXFFASA-UHFFFAOYSA-N,-2.937,252.13191,-45.19595,460.24946,5.62116,-902.76773,-0.1449,-0.06911,-902.81589,-0.16219,-0.08475,1506.920126321,-792.15392,-0.1562,-0.08206
19793,19954,Fc1c(F)cnc(c12)c(F)c3c(c2)nccc3,RREVAUWDQKDOMN-UHFFFAOYSA-N,-3.602,220.332,-27.78792,412.16034,5.2265,-871.59312,-0.16988,-0.10583,-871.62116,-0.17924,-0.11198,1250.667669119,-796.41904,-0.17535,-0.11162
19794,19955,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,RRUUKYCKMHBVFB-UHFFFAOYSA-N,-0.683,217.97215,-13.88015,409.46502,5.20438,-868.38327,-0.21724,-0.12954,-868.39271,-0.21965,-0.13123,1108.053437072,-1512.86488,-0.23066,-0.15458
19795,19956,c1cc(F)nc(c12)cc3c(c2)ncc(F)c3,RRZQRNRHPMRUCL-UHFFFAOYSA-N,-3.546,237.75278,-11.22658,441.8998,5.47057,-1165.84897,-0.23295,-0.1405,-1165.8551,-0.22762,-0.13524,1484.033438057,-3064.58231,-0.26865,-0.19777
19796,19957,c1c(N)c(N)nc(c12)c(N)c3c(c2N)nccc3,RSCBRBMYIYMSFT-UHFFFAOYSA-N,-3.559,224.57444,-13.29445,420.00534,5.29089,-967.53175,-0.21681,-0.13475,-967.54068,-0.21685,-0.13428,1232.278412663,-847.46624,-0.15097,-0.07487
19797,19958,c1c(F)c(F)nc(c12)cc3c(c2F)ncc(F)c3F,RSFHTEBRDJGDRN-UHFFFAOYSA-N,-4.519,215.59688,-28.3064,407.51062,5.18835,-796.41865,-0.18469,-0.10677,-796.44642,-0.19324,-0.11368,1108.668980099,-946.73594,-0.17879,-0.09953
19798,19959,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,RSOLOMSBDWMZNL-UHFFFAOYSA-N,-0.988,289.1379,-50.39661,509.89626,6.0286,-1324.47501,-0.22342,-0.15142,-1324.52076,-0.2323,-0.15661,2271.836735965,-1194.33664,-0.21985,-0.13607
19799,19960,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,RUBLCCTYEHDHGS-UHFFFAOYSA-N,-0.81,242.48638,-31.28557,442.96291,5.47929,-947.70973,-0.21827,-0.15661,-947.73692,-0.23139,-0.15448,1443.733217637,-3064.56746,-0.26571,-0.1887
19800,19961,Fc1cc(F)nc(c12)c(F)c3c(c2F)ncc(F)c3,RVJKFGQEVPBCIC-UHFFFAOYSA-N,-4.27,236.16237,-13.26096,437.75049,5.43652,-1165.84708,-0.2227,-0.14032,-1165.85639,-0.21984,-0.13607,1519.052243709,-1512.88057,-0.24893,-0.1888
19801,19962,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)nc(cc3)C(=O)O,RWKRWEFINJDKEA-UHFFFAOYSA-N,-2.86,220.45685,-14.45458,416.02617,5.25823,-868.40377,-0.22154,-0.12919,-868.41472,-0.2207,-0.12777,1088.449610953,-1324.48325,-0.23252,-0.1595
19802,19963,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)nc(C(=O)O)c(C(=O)O)c3C(=O)O,RZDBGNCYXOWDKV-UHFFFAOYSA-N,-2.386,343.14238,-72.87495,595.41649,6.73045,-1701.24715,-0.23249,-0.15705,-1701.3145,-0.23801,-0.16027,3174.145570173,-769.23408,-0.21362,-0.12581
19803,19964,Nc1cc(N)nc(c12)cc3c(c2N)ncc(c3)N,RZWSGDMNOWZZNK-UHFFFAOYSA-N,-3.689,223.4878,-36.75284,416.63114,5.2632,-946.73128,-0.17922,-0.10513,-946.77036,-0.18681,-0.11053,1375.509908309,-736.8367,-0.1613,-0.09675
19804,19965,Oc1ccnc(c12)c(O)c3c(c2O)nccc3,SACCUWUQKKRNAK-UHFFFAOYSA-N,-3.017,429.85942,-41.15266,681.38509,7.43597,-4311.38655,-0.2898,-0.22031,-4311.4283,-0.27334,-0.20101,6448.425231798,-681.53597,-0.17497,-0.09407
19805,19966,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(C(=O)O)c3C(=O)O,SBKKXAXLZWKZJN-UHFFFAOYSA-N,-2.908,213.43189,-25.83024,401.61134,5.13993,-796.42374,-0.18631,-0.10997,-796.44899,-0.19369,-0.11375,1129.324059387,-871.57412,-0.17939,-0.10052
19806,19967,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,SBKPDSCWHCUTDG-UHFFFAOYSA-N,-0.984,367.52427,-43.44737,616.1252,6.9004,-3064.56578,-0.27323,-0.19196,-3064.61045,-0.25476,-0.17316,3978.745325349,-871.58906,-0.17949,-0.1022
19807,19968,c1c(N)c(N)nc(c12)c(N)c3c(c2)nc(N)cc3N,SBOOSNQXSRWFIT-UHFFFAOYSA-N,-3.993,229.51441,-13.23038,426.05922,5.34057,-1066.67573,-0.21926,-0.13732,-1066.68449,-0.21848,-0.13589,1373.362178635,-902.76861,-0.13565,-0.07218
19808,19969,Oc1c(O)c(O)nc(c12)cc3c(c2O)nccc3O,SBSYWOQSJISAKP-UHFFFAOYSA-N,-2.739,224.55034,-13.07108,420.32803,5.29353,-967.54314,-0.22336,-0.13272,-967.55151,-0.22313,-0.13203,1232.10342527,-3687.97835,-0.27122,-0.20025
19809,19970,O=S(=O)(O)c1ccnc(c12)cc3c(c2)nccc3,SBVOMBHPOKWXQI-UHFFFAOYSA-N,-2.959,218.49099,-29.50675,411.99126,5.22512,-681.54358,-0.1763,-0.09548,-681.57347,-0.18997,-0.10811,989.370257435,-736.84683,-0.169,-0.08746
19810,19971,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,SCBIAHHATRCKHQ-UHFFFAOYSA-N,-0.862,362.02806,-39.00647,621.10701,6.94128,-3064.59168,-0.26939,-0.18825,-3064.6299,-0.25442,-0.17059,3938.886162353,-967.52725,-0.21037,-0.13072
19811,19972,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(c3)C(=O)O,SDDJISOLSCTDGV-UHFFFAOYSA-N,-2.98,207.3753,-18.09179,391.85152,5.05983,-626.23022,-0.17106,-0.10519,-626.24628,-0.17892,-0.11302,891.202267952,-967.55686,-0.21975,-0.13277
19812,19973,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2)nccc3C(=O)O,SDHUJLKHQJGCPK-UHFFFAOYSA-N,-3.151,313.69621,-30.09012,537.64289,6.25631,-2441.16325,-0.26021,-0.17999,-2441.19214,-0.24654,-0.16569,3113.515477823,-868.38095,-0.2168,-0.13071
19813,19974,c1c(F)cnc(c12)cc3c(c2)nccc3F,SGYGVEUEBFPKOM-UHFFFAOYSA-N,-3.674,223.66613,-13.7716,417.91521,5.27373,-967.53292,-0.21734,-0.13166,-967.54286,-0.21773,-0.13133,1251.899202679,-1136.09938,-0.22676,-0.14507
19814,19975,Nc1c(N)cnc(c12)cc3c(c2N)nccc3,SHQWVUBPLDQGCH-UHFFFAOYSA-N,-3.361,296.7545,-49.90541,522.3828,6.13108,-1324.49436,-0.22948,-0.16789,-1324.53921,-0.23951,-0.16609,2227.196621407,-1324.49448,-0.22981,-0.16534
19815,19976,Nc1ccnc(c12)cc3c(c2)nccc3N,SHSKIRIZWCUYBX-UHFFFAOYSA-N,-2.468,225.77393,-36.65547,422.12907,5.30832,-946.74757,-0.17818,-0.09689,-946.78517,-0.18917,-0.10673,1371.721721665,-681.5376,-0.16158,-0.09377
19816,19977,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)nccc3,SICBYADNFIBAPO-UHFFFAOYSA-N,-2.968,219.66086,-14.49801,414.34018,5.24439,-868.41075,-0.2215,-0.12968,-868.42168,-0.22239,-0.12876,1095.970643379,-1165.85161,-0.2288,-0.14055
19817,19978,c1c(O)c(O)nc(c12)cc3c(c2O)nc(O)cc3,SKEATIXZCQJPOY-UHFFFAOYSA-N,-2.923,215.87094,-15.6348,403.72907,5.15731,-868.37641,-0.20693,-0.12795,-868.38873,-0.21178,-0.13092,1141.349396031,-670.0886,-0.21115,-0.12095
19818,19979,c1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)cc3N,SKGWKRWCMPBLDW-UHFFFAOYSA-N,-3.999,346.8829,-37.38548,589.60094,6.68272,-3064.56019,-0.26425,-0.18839,-3064.59764,-0.25339,-0.17797,4120.466533331,-3687.97359,-0.2816,-0.20901
19819,19980,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(c3)S(=O)(=O)O,SLESFSADYKWGBA-UHFFFAOYSA-N,-0.714,210.64711,-32.64726,398.68008,5.11587,-721.2378,-0.1934,-0.10704,-721.27051,-0.20345,-0.11749,985.513673148,-1136.09939,-0.23455,-0.16722
19820,19981,Nc1cc(N)nc(c12)cc3c(c2)ncc(c3)N,SPFOTJHQAFUSJH-UHFFFAOYSA-N,-3.212,218.0008,-14.78654,409.77872,5.20696,-868.39706,-0.21523,-0.12905,-868.40828,-0.21784,-0.13019,1115.071713991,-759.31994,-0.21504,-0.13065
19821,19982,Fc1ccnc(c12)c(F)c3c(c2F)nccc3F,SPXNVTSTDDMFFS-UHFFFAOYSA-N,-3.98,341.37289,-68.56188,593.31239,6.71318,-1701.26347,-0.23467,-0.17442,-1701.32753,-0.24794,-0.17339,3144.644623553,-1165.85254,-0.22371,-0.1413
19822,19983,Fc1cc(F)nc(c12)cc3c(c2F)nc(F)cc3,SQPCOLILMMCYOU-UHFFFAOYSA-N,-4.179,225.77028,-35.27265,420.27923,5.29313,-736.83769,-0.14742,-0.08373,-736.87231,-0.16105,-0.09822,1116.471220743,-1701.26232,-0.24089,-0.17243
19823,19984,Fc1c(F)cnc(c12)cc3c(c2)ncc(F)c3,SQUHOHONRDCUTI-UHFFFAOYSA-N,-3.975,286.17337,-46.52095,500.49595,5.95146,-1324.49406,-0.24025,-0.18138,-1324.53641,-0.24787,-0.17217,2270.398946881,-3687.96599,-0.27131,-0.19899
19824,19985,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)nc(cc3)C(=O)O,SSPCHMKIIRWUTB-UHFFFAOYSA-N,-2.906,428.31771,-43.64422,720.14531,7.75407,-4311.36561,-0.27512,-0.20805,-4311.40935,-0.25815,-0.18874,6235.06136272,-847.45079,-0.14765,-0.08056
19825,19986,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nc(cc3)C(=O)O,STJCFDQHBXRXAE-UHFFFAOYSA-N,-3.072,220.66068,-35.07098,415.62972,5.25498,-871.58352,-0.18047,-0.1011,-871.61958,-0.19133,-0.10873,1232.648927754,-1512.86991,-0.22918,-0.1594
19826,19987,Nc1ccnc(c12)c(N)c3c(c2)nccc3,SVSBWTBWTGYQIN-UHFFFAOYSA-N,-2.699,432.32078,-42.54651,718.0124,7.73657,-4311.38158,-0.28848,-0.21391,-4311.42343,-0.26844,-0.19383,6368.113471167,-796.40428,-0.17932,-0.10431
19827,19988,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)nc(F)c(F)c3,SXBVITCLYVXEQW-UHFFFAOYSA-N,-4.936,419.4778,-42.72399,682.79273,7.44753,-4311.3806,-0.28702,-0.21328,-4311.42498,-0.26637,-0.19292,6377.379939296,-3687.98344,-0.27435,-0.20005
19828,19989,c1cc(F)nc(c12)cc3c(c2)nccc3,SYKCDJADKRLTKQ-UHFFFAOYSA-N,-3.592,217.60896,-26.36347,408.50586,5.19651,-681.53094,-0.15488,-0.09453,-681.55602,-0.1649,-0.10676,996.717813756,-796.39597,-0.18523,-0.10268
19829,19990,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,TUGPMYJNGGRMEF-UHFFFAOYSA-N,-0.797,220.80752,-26.15791,410.9505,5.21658,-946.75543,-0.17795,-0.1031,-946.78172,-0.1817,-0.10765,1408.046013019,-1324.48596,-0.24441,-0.18239
19830,19991,O=C(O)c1ccnc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,TVDKVHRYBUKCLS-UHFFFAOYSA-N,-2.898,229.0847,-13.48585,425.14778,5.33309,-1066.68182,-0.21681,-0.13593,-1066.6913,-0.21659,-0.13458,1394.880340538,-868.37298,-0.21097,-0.12852
19831,19992,O=C(O)c(c1)cnc(c12)cc3c(c2)nccc3,TVDPBEVJJYNCJI-UHFFFAOYSA-N,-3.298,210.91012,-15.16115,397.76858,5.10839,-769.23072,-0.20892,-0.1246,-769.24223,-0.21457,-0.12885,1004.941275044,-2441.15467,-0.25252,-0.17367
19832,19993,c1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)c(F)c3,TXWPQPKDXPNZRJ-UHFFFAOYSA-N,-4.415,284.12362,-30.02364,500.61694,5.95245,-1817.74938,-0.24518,-0.15911,-1817.77835,-0.23587,-0.14995,2166.093084301,-3064.56017,-0.26643,-0.20015
19833,19994,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)cc3C(=O)O,TYARXRWWFWLFHA-UHFFFAOYSA-N,-2.216,232.70192,-43.26571,429.23469,5.36663,-1097.06177,-0.16514,-0.09565,-1097.10792,-0.17467,-0.10258,1663.851444679,-902.76736,-0.14498,-0.06915
19834,19995,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,TYDMHKKDJXIJAP-UHFFFAOYSA-N,-0.742,236.08168,-12.47039,436.81337,5.42883,-1165.8353,-0.22505,-0.14009,-1165.84303,-0.22187,-0.1365,1507.960616029,-871.59316,-0.16986,-0.10583
19835,19996,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)ncc(c3)N,TZNBPRPGNQZWTA-UHFFFAOYSA-N,-3.964,227.54504,-36.73657,426.1632,5.34142,-736.84735,-0.17005,-0.08658,-736.88538,-0.18517,-0.09946,1101.447854435,-868.38335,-0.21727,-0.12956
19836,19997,O=C(O)c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(C(=O)O)c3C(=O)O,TZNUVVBQMNVHFN-UHFFFAOYSA-N,-2.936,236.08436,-13.3584,436.88137,5.42938,-1165.83608,-0.22059,-0.14082,-1165.84514,-0.21768,-0.13713,1513.4909424,-1165.84908,-0.23294,-0.14049
19837,19998,c1c(O)cnc(c12)cc3c(c2O)nccc3O,TZSTVOPJJFUSDO-UHFFFAOYSA-N,-3.379,270.05039,-41.42843,484.76718,5.82237,-1136.09953,-0.22574,-0.15726,-1136.13641,-0.23584,-0.15557,1821.834200502,-967.53156,-0.21681,-0.13478
19838,19999,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,UCTJCTNZUBZCIC-UHFFFAOYSA-N,-0.71,220.93033,-34.58705,415.73233,5.25582,-871.59166,-0.18059,-0.10047,-871.62692,-0.19171,-0.1094,1239.886784593,-796.41812,-0.18471,-0.10679
19839,20000,Oc1c(O)cnc(c12)cc3c(c2)nccc3O,UDBSSTPBLHXVFD-UHFFFAOYSA-N,-3.138,227.91027,-35.2061,425.94475,5.33963,-736.83093,-0.14364,-0.08499,-736.86544,-0.1575,-0.10087,1104.30344857,-1324.47572,-0.2234,-0.15142
19840,20001,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,UEEWBTBBDZHTDO-UHFFFAOYSA-N,-3.076,449.32408,-43.58346,732.02535,7.85157,-4934.77325,-0.28429,-0.21874,-4934.81787,-0.26946,-0.2,7758.726850174,-947.7099,-0.21824,-0.15662
19841,20002,Fc1c(F)cnc(c12)cc3c(c2F)nccc3,UEKDXXLIBSRYRW-UHFFFAOYSA-N,-3.804,346.24135,-30.6017,586.37962,6.65628,-3064.5699,-0.26495,-0.18993,-3064.59865,-0.25311,-0.17652,4087.537062595,-1165.84705,-0.22271,-0.14033
19842,20003,O=S(=O)(O)c1ccnc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,UIVDDNSMKDDVIV-UHFFFAOYSA-N,-1.264,226.13467,-34.37913,422.23401,5.30918,-736.85139,-0.15116,-0.08057,-736.88514,-0.167,-0.0937,1117.782590917,-868.40379,-0.22156,-0.12921
19843,20004,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3,UKAJMQDFCBUTBD-UHFFFAOYSA-N,-1.095,241.42058,-37.96989,443.65718,5.48499,-847.45659,-0.15258,-0.07857,-847.49701,-0.16619,-0.09197,1381.350189934,-1701.24785,-0.23246,-0.15705
19844,20005,Nc1c(N)c(N)nc(c12)cc3c(c2N)nc(N)cc3N,UKEQXPFQFCFEKX-UHFFFAOYSA-N,-4.022,230.75833,-13.66466,430.20004,5.37455,-1066.69823,-0.22313,-0.13608,-1066.70819,-0.22093,-0.13267,1370.611552046,-946.73128,-0.17923,-0.10513
19845,20006,c1cc(O)nc(c12)c(O)c3c(c2O)nc(O)cc3,UKLHPGQCGBADIO-UHFFFAOYSA-N,-3.069,250.43738,-34.5538,463.89882,5.65111,-947.70885,-0.21834,-0.14283,-947.73872,-0.22352,-0.14854,1393.017110845,-4311.38663,-0.28975,-0.22027
19846,20007,Fc1c(F)cnc(c12)cc3c(c2)nccc3F,ULNITPOROWBCKY-UHFFFAOYSA-N,-3.662,242.81687,-40.7615,444.81049,5.49446,-847.45628,-0.1471,-0.07474,-847.49944,-0.16319,-0.08987,1375.21607353,-796.42319,-0.18628,-0.11
19847,20008,Fc1c(F)c(F)nc(c12)cc3c(c2)nc(F)c(F)c3F,ULOYQTMLYCZNCC-UHFFFAOYSA-N,-4.731,225.49353,-28.24805,419.11942,5.28362,-736.85006,-0.16112,-0.08973,-736.87979,-0.17382,-0.10001,1124.400876999,-3064.56591,-0.27323,-0.19196
19848,20009,Fc1c(F)cnc(c12)c(F)c3c(c2)ncc(F)c3,UMOVUDCSOOMCCL-UHFFFAOYSA-N,-4.183,291.80318,-53.22437,519.34181,6.10612,-1324.46677,-0.22228,-0.14413,-1324.51619,-0.2296,-0.14974,2303.778902599,-1066.67578,-0.21932,-0.13736
19849,20010,c1cc(O)nc(c12)cc3c(c2O)ncc(c3)O,UMQHLQLPDSUPPN-UHFFFAOYSA-N,-3.272,238.42845,-22.95152,435.34987,5.41682,-1194.34539,-0.22966,-0.14726,-1194.36685,-0.2289,-0.1412,1431.862689696,-967.54266,-0.22339,-0.13275
19850,20011,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2C(=O)O)nccc3C(=O)O,UNBUUFNTVLHDHI-UHFFFAOYSA-N,-3.202,318.45421,-34.89774,553.12971,6.38341,-2441.15756,-0.25547,-0.17462,-2441.1921,-0.24584,-0.1633,3041.099672516,-681.54322,-0.17629,-0.09551
19851,20012,O=C(O)c1ccnc(c12)c(C(=O)O)c3c(c2)nccc3,UNFZXGMXCMGRGC-UHFFFAOYSA-N,-3.003,313.19244,-60.09029,548.1254,6.34234,-1512.86395,-0.22905,-0.15532,-1512.91952,-0.23698,-0.16052,2710.995362517,-3064.59163,-0.2694,-0.18826
19852,20013,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)cc3,UOCXTVJNTLHYSL-UHFFFAOYSA-N,-4.689,236.50616,-12.73352,438.94775,5.44634,-1165.85349,-0.22824,-0.13981,-1165.86164,-0.22463,-0.13558,1505.186157046,-626.23019,-0.17106,-0.10519
19853,20014,c1c(F)c(F)nc(c12)cc3c(c2)nc(F)cc3,UQLHKRPYJMJGDZ-UHFFFAOYSA-N,-4.042,224.1676,-13.15432,419.67897,5.28821,-967.5373,-0.21893,-0.13254,-967.54606,-0.21925,-0.13224,1246.422753604,-2441.16298,-0.26017,-0.17997
19854,20015,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nc(C(=O)O)c(c3)C(=O)O,UREFIHYAJMTBMN-UHFFFAOYSA-N,-2.434,216.70146,-33.37947,412.07107,5.22577,-796.42791,-0.19112,-0.10375,-796.4607,-0.20255,-0.11228,1100.616908041,-967.53268,-0.21736,-0.13168
19855,20016,Oc1c(O)c(O)nc(c12)cc3c(c2O)ncc(c3)O,URGCFJZETPYMLH-UHFFFAOYSA-N,-2.886,251.39544,-40.97439,457.23175,5.5964,-902.75392,-0.13706,-0.07907,-902.79692,-0.15284,-0.09352,1516.427954677,-1324.49526,-0.22972,-0.16789
19856,20017,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(S(=O)(=O)O)c3S(=O)(=O)O,URWPKCPUSLLLQK-UHFFFAOYSA-N,-0.726,297.54454,-53.47978,533.16536,6.21957,-1324.48561,-0.23003,-0.15137,-1324.53444,-0.23346,-0.15529,2183.0888379,-946.7476,-0.17817,-0.09689
19857,20018,c1cc(O)nc(c12)c(O)c3c(c2)nccc3O,UTYZGTXCOIDXRE-UHFFFAOYSA-N,-3.189,298.43794,-54.11366,535.41712,6.23805,-1324.48479,-0.23052,-0.15012,-1324.53403,-0.23389,-0.15338,2171.529644294,-868.41074,-0.22151,-0.1297
19858,20019,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,UUUKUCNYARAZKV-UHFFFAOYSA-N,-0.704,242.6809,-12.33421,447.48907,5.51644,-1264.99537,-0.22662,-0.14391,-1265.00316,-0.22123,-0.13806,1652.278284865,-868.3764,-0.20697,-0.12797
19859,20020,Fc1c(F)cnc(c12)cc3c(c2F)ncc(F)c3F,UUXKTCZEMOFOPX-UHFFFAOYSA-N,-4.44,231.5783,-12.3998,432.13041,5.39039,-1066.7075,-0.2296,-0.13708,-1066.71522,-0.22675,-0.13348,1351.282261979,-3064.56045,-0.26419,-0.18836
19860,20021,Fc1c(F)c(F)nc(c12)cc3c(c2)nccc3F,UWZSWTXVWMTJQM-UHFFFAOYSA-N,-4.105,247.54673,-11.90948,453.51055,5.56586,-1364.13774,-0.22942,-0.14644,-1364.14475,-0.22326,-0.13992,1811.126332598,-721.23782,-0.19341,-0.10705
19861,20022,Nc1cc(N)nc(c12)cc3c(c2)nccc3,UYBBPFZQSFPXET-UHFFFAOYSA-N,-2.689,216.55301,-36.48589,409.95533,5.20841,-796.41131,-0.19242,-0.10295,-796.44846,-0.20281,-0.11331,1098.027373101,-868.39703,-0.21524,-0.12906
19862,20023,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(c3)S(=O)(=O)O,UYLCJOUUDOAJCI-UHFFFAOYSA-N,-0.829,285.54189,-33.0433,510.56884,6.03412,-1817.75854,-0.24463,-0.1632,-1817.79075,-0.238,-0.15182,2117.553192019,-1701.2642,-0.2347,-0.17443
19863,20024,c1ccnc(c12)cc3c(c2N)nccc3,UYLKZKOXCCKSEL-UHFFFAOYSA-N,-2.872,244.67427,-43.556,450.2978,5.53949,-847.46262,-0.14784,-0.07542,-847.50771,-0.16594,-0.09106,1365.533156679,-736.83756,-0.1474,-0.08371
19864,20025,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,UYMXLYWEDGDPHO-UHFFFAOYSA-N,-1.24,222.86064,-14.31119,415.24184,5.25179,-967.52961,-0.21557,-0.13237,-967.53985,-0.21732,-0.1331,1250.809503446,-1324.49474,-0.24025,-0.18139
19865,20026,Fc1c(F)c(F)nc(c12)cc3c(c2F)nccc3,VBJUZSAMFGSCOA-UHFFFAOYSA-N,-4.074,321.05868,-62.20564,564.79053,6.47911,-1512.87353,-0.23112,-0.16186,-1512.9295,-0.23733,-0.16667,2674.030002928,-4311.36574,-0.27511,-0.20803
19866,20027,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(cc3)C(=O)O,VFFGXVUZPJGURF-UHFFFAOYSA-N,-2.773,274.55743,-43.58967,500.43828,5.95098,-1136.09519,-0.22391,-0.14673,-1136.13408,-0.22861,-0.15017,1769.259553775,-871.58355,-0.18046,-0.10109
19867,20028,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)nc(O)cc3,VGCIKBCPTSVHNU-UHFFFAOYSA-N,-2.875,404.69825,-47.75873,701.75334,7.60313,-3687.98257,-0.28073,-0.20445,-3688.03082,-0.2627,-0.18588,5088.352217113,-4311.38159,-0.28846,-0.2139
19868,20029,Fc1cc(F)nc(c12)cc3c(c2)nc(F)cc3,VGMFAXIEXHRHGK-UHFFFAOYSA-N,-3.933,212.57762,-22.77394,399.30201,5.12098,-796.40925,-0.18116,-0.11289,-796.43111,-0.18859,-0.11703,1134.139583674,-4311.38076,-0.28706,-0.21333
19869,20030,Fc1ccnc(c12)c(F)c3c(c2F)nccc3,VGPCUPNAKSMLFZ-UHFFFAOYSA-N,-3.646,361.42972,-76.92846,626.34732,6.98429,-1889.64058,-0.23759,-0.17618,-1889.71184,-0.24822,-0.1761,3742.835269395,-681.53048,-0.15488,-0.09453
19870,20031,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,VJFZCYISFKMKPQ-UHFFFAOYSA-N,-0.862,405.5178,-47.92373,688.38303,7.4934,-3687.97769,-0.27097,-0.19635,-3688.02641,-0.25445,-0.17995,4992.732640783,-946.75548,-0.17798,-0.10311
19871,20032,c1c(O)cnc(c12)cc3c(c2)nccc3O,VMQPECHAYDLHDM-UHFFFAOYSA-N,-3.142,210.09017,-28.18568,397.98312,5.11015,-721.23667,-0.18947,-0.10866,-721.26468,-0.19888,-0.11883,993.320254918,-1066.6818,-0.21681,-0.13593
19872,20033,c1cc(F)nc(c12)cc3c(c2F)nccc3F,VOWLNBSBQUVWHW-UHFFFAOYSA-N,-3.751,230.67836,-45.79762,428.51759,5.36074,-1021.89668,-0.17366,-0.0921,-1021.94649,-0.18574,-0.10321,1500.040901535,-769.2307,-0.20896,-0.12463
19873,20034,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nc(C(=O)O)c(c3)C(=O)O,VPEHBNOHBBIECP-UHFFFAOYSA-N,-2.433,285.96061,-46.56356,519.89933,6.11069,-1324.49255,-0.23721,-0.17531,-1324.53497,-0.2454,-0.17158,2292.933255377,-1817.74948,-0.24518,-0.15911
19874,20035,c1c(N)cnc(c12)cc3c(c2N)nccc3N,VQNGIWTURYJFGR-UHFFFAOYSA-N,-3.449,430.66693,-47.50628,725.54999,7.79843,-4311.37159,-0.28709,-0.21508,-4311.42064,-0.26954,-0.19639,6407.684032697,-1097.06177,-0.16515,-0.09564
19875,20036,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3,VTBSZAZOTKGZBO-UHFFFAOYSA-N,-2.765,382.25749,-35.35323,616.81984,6.9061,-3687.9632,-0.27656,-0.20593,-3687.99863,-0.26341,-0.19153,5351.776042617,-1165.83535,-0.2251,-0.14012
19876,20037,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,VUGODTPUORUPTF-UHFFFAOYSA-N,-0.591,237.31492,-12.84113,440.21189,5.45672,-1165.84662,-0.22729,-0.13973,-1165.85515,-0.22234,-0.13468,1497.17027664,-736.84695,-0.17004,-0.08658
19877,20038,c1c(O)c(O)nc(c12)c(O)c3c(c2)nc(O)cc3,VUOLIGUDWLSMPP-UHFFFAOYSA-N,-3.015,222.61776,-20.83128,412.52604,5.22951,-736.84239,-0.15294,-0.09498,-736.86355,-0.1634,-0.10412,1143.143592243,-1165.83609,-0.22057,-0.14083
19878,20039,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nc(S(=O)(=O)O)cc3S(=O)(=O)O,VWJADVXDRMMVDE-UHFFFAOYSA-N,-0.73,333.53023,-39.8617,576.57748,6.57584,-2441.16493,-0.26041,-0.1761,-2441.2054,-0.24326,-0.15989,2929.592679227,-1136.10016,-0.2257,-0.15723
19879,20040,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,VXUVNOPGCJPLDR-UHFFFAOYSA-N,-0.706,323.88991,-31.45803,564.03016,6.47287,-2441.17155,-0.25275,-0.1764,-2441.20095,-0.23834,-0.1642,2945.179215081,-871.59174,-0.18057,-0.10048
19880,20041,c1c(N)cnc(c12)cc3c(c2N)nccc3,VZHXBUMANXNFDT-UHFFFAOYSA-N,-2.744,219.25164,-14.40631,413.00582,5.23344,-868.39497,-0.21552,-0.13005,-868.40586,-0.21623,-0.13016,1102.497338511,-736.83084,-0.14362,-0.08496
19881,20042,Oc1cc(O)nc(c12)c(O)c3c(c2O)nccc3O,WBJWSEKOEIVYJZ-UHFFFAOYSA-N,-2.813,203.78713,-15.16276,387.07309,5.02062,-646.08923,-0.18868,-0.1144,-646.10189,-0.197,-0.12056,893.00277139,-4934.77282,-0.28427,-0.21873
19882,20043,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nccc3,WESPFWIXQYQKHU-UHFFFAOYSA-N,-4.357,228.52444,-43.28656,424.82086,5.33041,-1021.89742,-0.17635,-0.09834,-1021.94445,-0.18577,-0.10423,1507.662172122,-3064.56993,-0.26495,-0.18994
19883,20044,Fc1ccnc(c12)c(F)c3c(c2)nccc3,WFFLLFWFLQCTCQ-UHFFFAOYSA-N,-3.667,284.9293,-35.20979,510.45405,6.03318,-1817.74962,-0.23429,-0.15145,-1817.78392,-0.2337,-0.14962,2107.892008526,-736.85129,-0.15117,-0.08055
19884,20045,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,WGCBPQXQAOYXIN-UHFFFAOYSA-N,-1.718,251.24166,-35.17228,456.37476,5.58936,-902.77413,-0.13932,-0.06758,-902.81399,-0.1558,-0.08201,1525.886777079,-847.4566,-0.15261,-0.07861
19885,20046,Oc1c(O)c(O)nc(c12)c(O)c3c(c2O)nc(O)c(c3)O,WGDZESYTFYDABU-UHFFFAOYSA-N,-2.903,209.62053,-23.03419,396.29034,5.09626,-721.24486,-0.18315,-0.11135,-721.26674,-0.19164,-0.11856,998.962743905,-1066.69821,-0.22316,-0.1361
19886,20047,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)ncc(F)c3F,WGEPLQUWSSWHEW-UHFFFAOYSA-N,-4.799,368.87778,-45.36733,622.83504,6.95547,-3064.5744,-0.27334,-0.19421,-3064.62141,-0.25735,-0.17527,3964.611099213,-947.70932,-0.21833,-0.14284
19887,20048,c1c(N)c(N)nc(c12)cc3c(c2)nccc3N,WHAWUDLDZQCXJI-UHFFFAOYSA-N,-3.216,218.36421,-14.32172,410.81311,5.21545,-868.40118,-0.21976,-0.12913,-868.41129,-0.22207,-0.13012,1106.287651092,-847.45628,-0.14708,-0.07474
19888,20049,c1c(F)c(F)nc(c12)c(F)c3c(c2F)ncc(F)c3F,WHTVMJYOISGGSC-UHFFFAOYSA-N,-4.776,227.62796,-37.77844,421.74675,5.30518,-1021.89563,-0.16589,-0.10051,-1021.93504,-0.17452,-0.10689,1524.42772771,-736.84951,-0.16115,-0.0898
19889,20050,O=C(O)c(c1)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)nccc3,WIJVILHIOBBZSE-UHFFFAOYSA-N,-2.898,301.11568,-52.5504,544.59502,6.31337,-1324.49491,-0.22967,-0.15951,-1324.54087,-0.23368,-0.16523,2154.605448295,-1324.46743,-0.22225,-0.14412
19890,20051,Oc1cc(O)nc(c12)c(O)c3c(c2)nc(O)cc3,WIOKVSMXIFMPSS-UHFFFAOYSA-N,-3.034,223.76342,-37.89627,416.85728,5.26505,-946.73863,-0.17694,-0.10017,-946.77837,-0.18682,-0.10802,1382.468071418,-1194.3455,-0.22969,-0.14729
19891,20052,c1c(N)cnc(c12)cc3c(c2N)ncc(c3)N,WIOMDFBFGKCLAD-UHFFFAOYSA-N,-3.396,227.17805,-26.27679,426.97999,5.34813,-759.31738,-0.21333,-0.13013,-759.33974,-0.21785,-0.13669,1055.669106209,-2441.15735,-0.25545,-0.1746
19892,20053,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,WIPTVRUGMGLNQU-UHFFFAOYSA-N,-0.738,210.75925,-29.29819,400.42843,5.13022,-721.25515,-0.19449,-0.10655,-721.28335,-0.20543,-0.11544,988.34666331,-1512.86444,-0.22905,-0.15533
19893,20054,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,WJJCVBGGNALPNS-UHFFFAOYSA-N,-0.86,398.11918,-40.90059,679.70284,7.42217,-3687.99309,-0.28038,-0.20362,-3688.03445,-0.26324,-0.18319,5112.262794266,-1165.85355,-0.22825,-0.13983
19894,20055,c1cc(N)nc(c12)cc3c(c2N)nccc3N,WJNPHDLRBDUEGS-UHFFFAOYSA-N,-3.414,226.39249,-32.25192,423.81973,5.32219,-736.84357,-0.17277,-0.09419,-736.87653,-0.18117,-0.10705,1110.937726458,-967.5372,-0.21895,-0.13256
19895,20056,Nc1c(N)c(N)nc(c12)cc3c(c2N)nccc3N,WKRBGPLBYNQHNU-UHFFFAOYSA-N,-4.121,245.72504,-41.10767,450.45765,5.5408,-847.46069,-0.13263,-0.07716,-847.50332,-0.15274,-0.09199,1370.51757943,-796.42738,-0.19115,-0.10378
19896,20057,Fc1c(F)c(F)nc(c12)cc3c(c2F)nc(F)cc3,WKVWWJFTOFQILI-UHFFFAOYSA-N,-4.46,335.88199,-66.87803,616.3713,6.90242,-1701.25789,-0.23591,-0.1723,-1701.31943,-0.24697,-0.17271,3230.958492636,-902.75371,-0.13708,-0.07907
19897,20058,c1cc(C(=O)O)nc(c12)cc3c(c2)nccc3C(=O)O,WKYBXPGJQQECEA-UHFFFAOYSA-N,-3.158,232.40678,-13.21913,433.54895,5.40204,-1066.70321,-0.22468,-0.13697,-1066.71235,-0.22049,-0.13294,1348.810116678,-1324.48633,-0.23005,-0.15137
19898,20059,Nc1cc(N)nc(c12)c(N)c3c(c2)ncc(N)c3N,WLQMECFJAUQWSZ-UHFFFAOYSA-N,-3.972,217.24822,-25.7579,406.52264,5.18024,-871.57403,-0.17206,-0.10917,-871.59999,-0.17936,-0.11409,1264.002584272,-1324.48529,-0.2305,-0.1501
19899,20060,c1cc(N)nc(c12)c(N)c3c(c2)nccc3N,WLWJUBMZHNSJJU-UHFFFAOYSA-N,-3.407,335.01513,-42.92427,586.80529,6.65978,-2441.17371,-0.25981,-0.17895,-2441.21741,-0.24579,-0.16131,2880.468410955,-1264.9954,-0.22661,-0.14393
19900,20061,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)nccc3,WMGQWBHWWTUDPC-UHFFFAOYSA-N,-3.187,234.35838,-13.85698,432.33797,5.3921,-1165.81965,-0.21775,-0.14054,-1165.82917,-0.21634,-0.13813,1527.771606545,-1066.70756,-0.22961,-0.13708
19901,20062,c1ccnc(c12)cc3c(c2S(=O)(=O)O)nccc3,WMOOLABWMBMAQV-UHFFFAOYSA-N,-2.298,396.64642,-37.17767,660.71285,7.26632,-3688.01146,-0.28254,-0.20107,-3688.04846,-0.26254,-0.17844,5000.830359083,-1364.13773,-0.22942,-0.14645
19902,20063,O=S(=O)(O)c(c1)cnc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,WNSAFYDSZRHRPP-UHFFFAOYSA-N,-1.093,349.29528,-33.77812,598.65411,6.75702,-3064.57859,-0.26866,-0.18862,-3064.61162,-0.25374,-0.1723,4095.684981306,-796.41079,-0.19245,-0.10296
19903,20064,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,WQGSRFBISCCVEP-UHFFFAOYSA-N,-2.946,233.71494,-44.8828,431.2319,5.38302,-1097.06087,-0.17446,-0.09257,-1097.11007,-0.18438,-0.10111,1654.742019845,-1817.75864,-0.24462,-0.16317
19904,20065,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)nc(F)cc3F,WSBPZMYUOFAMNN-UHFFFAOYSA-N,-4.85,267.29761,-46.60368,478.80403,5.77343,-1013.37026,-0.13618,-0.06492,-1013.41902,-0.15144,-0.07971,1808.679960462,-847.46269,-0.14787,-0.07546
19905,20066,Fc1c(F)c(F)nc(c12)c(F)c3c(c2)nccc3,WTTSPYDUQGTGOI-UHFFFAOYSA-N,-4.122,226.19775,-31.49547,418.48672,5.27842,-1021.91049,-0.17449,-0.10162,-1021.94262,-0.17848,-0.10637,1538.4578119,-967.52898,-0.2156,-0.13242
19906,20067,Oc1cc(O)nc(c12)cc3c(c2)nc(O)cc3,WURPOOGGAHAIDZ-UHFFFAOYSA-N,-2.976,218.12886,-34.2756,409.21063,5.2023,-871.57502,-0.18182,-0.10444,-871.6107,-0.19168,-0.1095,1250.679650515,-1512.87473,-0.23099,-0.16179
19907,20068,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)ncc(c3)N,WWCAFJYVTRFXAH-UHFFFAOYSA-N,-4.055,211.41192,-32.60936,400.66327,5.13215,-721.23343,-0.19136,-0.10984,-721.26557,-0.19881,-0.11899,973.58653603,-1136.09565,-0.22395,-0.14679
19908,20069,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)cc3c(c2)ncc(c3)C(=O)O,WWLQXVKIRAZVJX-UHFFFAOYSA-N,-3.059,479.99635,-42.98388,733.30893,7.8621,-5558.17474,-0.29751,-0.23002,-5558.21893,-0.2819,-0.21212,9421.285997324,-3687.98266,-0.28069,-0.20442
19909,20070,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)ncc(C(=O)O)c3C(=O)O,WYJWEZXQLQPQEK-UHFFFAOYSA-N,-3.102,218.98236,-31.47429,411.19246,5.21856,-871.58253,-0.18603,-0.10807,-871.61411,-0.19334,-0.11198,1243.1259299,-796.40874,-0.18115,-0.11292
19910,20071,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)c(F)c3,WYLYSUINPRZFSG-UHFFFAOYSA-N,-4.65,321.27818,-60.88029,572.87538,6.54546,-1701.25006,-0.24688,-0.18713,-1701.30723,-0.25287,-0.18324,3287.733104026,-1889.64123,-0.2376,-0.17624
19911,20072,Fc1c(F)c(F)nc(c12)cc3c(c2)nc(F)cc3F,WYZSIFXCFZYRHE-UHFFFAOYSA-N,-4.529,317.97887,-60.61236,561.95505,6.45584,-1512.87789,-0.23129,-0.16803,-1512.93432,-0.24496,-0.16591,2650.657027054,-3687.97783,-0.27097,-0.19634
19912,20073,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)nc(F)c(F)c3F,XAIIYRVUXUAYAP-UHFFFAOYSA-N,-4.865,215.63805,-38.50445,406.41415,5.17935,-796.40447,-0.19055,-0.10098,-796.44563,-0.20286,-0.11154,1103.755589842,-721.23666,-0.18946,-0.10865
19913,20074,Oc1cc(O)nc(c12)cc3c(c2)ncc(c3)O,XAYSTJPVHQVQHL-UHFFFAOYSA-N,-3.207,353.87953,-40.23075,610.06427,6.85066,-3064.56334,-0.26956,-0.19148,-3064.60455,-0.25457,-0.1768,4040.858317241,-1021.89668,-0.17367,-0.0921
19914,20075,O=S(=O)(O)c(c1)cnc(c12)c(S(=O)(=O)O)c3c(c2)nccc3,XBOVAOSGAKOMMK-UHFFFAOYSA-N,-1.869,209.8586,-32.73071,396.70971,5.0997,-721.24138,-0.19222,-0.10453,-721.2748,-0.20485,-0.11603,997.290988511,-1324.49323,-0.23736,-0.17531
19915,20076,Nc1c(N)c(N)nc(c12)c(N)c3c(c2)nc(N)cc3,XFUHPPKXPSQMNV-UHFFFAOYSA-N,-4.008,293.19063,-52.56728,515.10154,6.07132,-1324.47864,-0.2259,-0.15017,-1324.5264,-0.23135,-0.15508,2263.991669132,-4311.37178,-0.28708,-0.21503
19916,20077,Fc1c(F)cnc(c12)cc3c(c2F)nccc3F,XHLVUARYTFFBKP-UHFFFAOYSA-N,-4.037,218.89248,-29.77201,409.7359,5.20661,-871.57413,-0.16656,-0.10434,-871.60479,-0.17796,-0.11184,1256.938133271,-3687.96339,-0.27658,-0.20598
19917,20078,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2C(=O)O)nc(C(=O)O)cc3C(=O)O,XICBIBFKGLMOQK-UHFFFAOYSA-N,-2.988,220.42203,-14.01961,415.44681,5.25348,-868.39202,-0.21916,-0.12979,-868.40208,-0.2182,-0.12914,1086.304974711,-1165.84666,-0.22732,-0.13975
19918,20079,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2)nccc3C(=O)O,XIFZNMIJYIQPJQ-UHFFFAOYSA-N,-2.86,223.63618,-30.46406,415.41571,5.25322,-946.75858,-0.17367,-0.10452,-946.78968,-0.18007,-0.10923,1391.610587041,-736.84198,-0.15298,-0.09502
19919,20080,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)cc3S(=O)(=O)O,XJVNMFLTWWLYJC-UHFFFAOYSA-N,-0.771,213.11605,-22.34676,401.71407,5.14077,-796.42766,-0.18855,-0.11137,-796.44868,-0.19528,-0.11456,1130.743003577,-2441.16449,-0.26039,-0.17608
19920,20081,Oc1c(O)cnc(c12)cc3c(c2O)nccc3,XJWACRVOYJUNCG-UHFFFAOYSA-N,-3.131,372.67458,-49.13527,632.02966,7.03092,-3064.57076,-0.26823,-0.18539,-3064.62119,-0.25391,-0.17128,3918.026678854,-2441.17113,-0.25271,-0.17641
19921,20082,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nc(C(=O)O)c(c3)C(=O)O,XLCDOBQRIMQCIY-UHFFFAOYSA-N,-2.303,214.67865,-30.45157,404.69664,5.16525,-796.41067,-0.18162,-0.1046,-796.44165,-0.19241,-0.11274,1118.733984778,-868.39491,-0.21554,-0.13006
19922,20083,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2)nc(S(=O)(=O)O)cc3S(=O)(=O)O,XLGYJQDIBCKXDQ-UHFFFAOYSA-N,-0.766,217.53513,-25.81878,408.60353,5.19731,-681.53288,-0.16192,-0.09614,-681.55872,-0.17333,-0.10721,995.675406245,-646.08869,-0.18866,-0.11442
19923,20084,Oc1c(O)cnc(c12)cc3c(c2)nccc3,XLKYXXPYOGIDPD-UHFFFAOYSA-N,-2.88,300.69395,-54.07973,535.63922,6.23987,-1512.86623,-0.24344,-0.17947,-1512.91708,-0.24915,-0.17657,2802.038071515,-1021.89741,-0.17636,-0.09833
19924,20085,Oc1c(O)c(O)nc(c12)c(O)c3c(c2)nc(O)c(c3)O,XPKDQIBNNBIXSF-UHFFFAOYSA-N,-3.077,426.74034,-41.68694,756.29254,8.05072,-4311.39934,-0.28391,-0.21175,-4311.44061,-0.26685,-0.19032,6274.481209356,-1817.74975,-0.23422,-0.15142
19925,20086,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3C(=O)O,XPQBTRGZAPTEJT-UHFFFAOYSA-N,-3.13,232.81276,-29.73905,429.22873,5.36658,-792.14392,-0.1448,-0.08754,-792.17502,-0.15871,-0.09908,1257.552313985,-902.77395,-0.13931,-0.06757
19926,20087,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)cc3S(=O)(=O)O,XPSDHNDVYOLZEZ-UHFFFAOYSA-N,-0.73,217.6473,-31.36568,407.18687,5.18569,-871.56873,-0.17781,-0.10478,-871.60093,-0.18756,-0.11212,1258.715502056,-721.24486,-0.18313,-0.11135
19927,20088,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nccc3S(=O)(=O)O,XQCSMVPTCQMDCR-UHFFFAOYSA-N,-0.762,265.93856,-42.37779,476.37979,5.75354,-1136.08336,-0.21931,-0.14109,-1136.12227,-0.22694,-0.14763,1875.11789645,-3064.5745,-0.27333,-0.19422
19928,20089,Fc1c(F)c(F)nc(c12)cc3c(c2F)nc(F)c(F)c3,XQSHZTXSCCPMQH-UHFFFAOYSA-N,-4.929,212.14132,-14.74086,400.78576,5.13316,-769.22839,-0.20846,-0.12596,-769.23966,-0.21253,-0.12905,994.694811912,-868.40118,-0.21968,-0.12908
19929,20090,Nc1ccnc(c12)c(N)c3c(c2N)nccc3,XRKXGMQFINCBTP-UHFFFAOYSA-N,-3.38,224.10677,-14.03059,418.86927,5.28156,-967.52738,-0.21533,-0.13384,-967.53741,-0.21539,-0.13329,1238.092211908,-1021.89561,-0.16589,-0.1005
19930,20091,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,XRWQMRPTHIJGFS-UHFFFAOYSA-N,-1.108,237.19577,-38.31209,438.77949,5.44496,-792.14779,-0.15019,-0.08338,-792.18806,-0.16612,-0.09862,1226.815058311,-1324.4957,-0.22964,-0.15949
19931,20092,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2)ncc(S(=O)(=O)O)c3S(=O)(=O)O,XSZTZNKLEJTWDG-UHFFFAOYSA-N,-1.062,394.84426,-41.53989,698.48157,7.57628,-3687.98317,-0.27306,-0.20308,-3688.02471,-0.25709,-0.18366,5106.509615583,-946.73868,-0.17692,-0.10015
19932,20093,c1cc(F)nc(c12)cc3c(c2F)ncc(F)c3,XTHHAQBUQRBIQR-UHFFFAOYSA-N,-3.801,231.15723,-13.99698,431.27105,5.38334,-1066.70548,-0.22425,-0.13625,-1066.71556,-0.22148,-0.13283,1361.936037313,-759.31741,-0.21332,-0.13013
19933,20094,c1ccnc(c12)cc3c(c2O)nccc3,XVUMANYXHMSXKE-UHFFFAOYSA-N,-3.187,229.56902,-14.28045,427.07359,5.34889,-1066.68788,-0.21675,-0.13689,-1066.69851,-0.21635,-0.13485,1383.834950325,-721.2552,-0.19448,-0.10655
19934,20095,Oc1c(O)c(O)nc(c12)cc3c(c2O)nc(O)c(c3)O,XWCRRSCIPZXYFZ-UHFFFAOYSA-N,-3.076,228.31677,-35.08717,425.52424,5.33618,-736.84276,-0.14322,-0.08165,-736.87703,-0.15852,-0.09732,1108.029712751,-3687.99306,-0.28038,-0.20368
19935,20096,O=S(=O)(O)c1ccnc(c12)cc3c(c2)nccc3S(=O)(=O)O,XXESJPBGQACMDZ-UHFFFAOYSA-N,-1.825,218.77643,-13.38712,411.94171,5.22471,-868.38632,-0.21919,-0.12858,-868.39552,-0.22034,-0.12929,1109.523724298,-736.84332,-0.17278,-0.0942
19936,20097,Nc1cc(N)nc(c12)c(N)c3c(c2N)nc(N)cc3N,XXSNYMIWYYSPFO-UHFFFAOYSA-N,-4.02,225.83047,-13.31268,423.23905,5.31742,-967.54176,-0.22272,-0.13345,-967.55074,-0.22097,-0.13159,1215.90828522,-847.46076,-0.1326,-0.07716
19937,20098,c1c(O)cnc(c12)cc3c(c2O)nccc3,XZVPISOGJDMWNC-UHFFFAOYSA-N,-3.259,219.33653,-30.30084,412.29449,5.22761,-871.59605,-0.1858,-0.10763,-871.62597,-0.19275,-0.1111,1246.975915737,-1701.25832,-0.23594,-0.17232
19938,20099,c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,YALKBNHYJJSHCQ-UHFFFAOYSA-N,-0.81,240.95638,-12.88074,442.94313,5.47913,-1264.97898,-0.22364,-0.14331,-1264.98723,-0.21981,-0.13887,1667.703355733,-1066.70327,-0.2247,-0.13699
19939,20100,Fc1cc(F)nc(c12)cc3c(c2)nccc3F,YAYYUHBTGLECSK-UHFFFAOYSA-N,-3.751,231.28057,-37.62424,426.25196,5.34215,-1097.07654,-0.17336,-0.0961,-1097.11585,-0.17836,-0.10187,1679.094319032,-871.57403,-0.17206,-0.10921
19940,20101,c1c(O)c(O)nc(c12)c(O)c3c(c2O)ncc(O)c3O,YBKBHYFCMAACER-UHFFFAOYSA-N,-3.042,215.9542,-36.91139,407.26192,5.1863,-796.39241,-0.18459,-0.10547,-796.43032,-0.19441,-0.11677,1100.096714445,-2441.17346,-0.25984,-0.17899
19941,20102,O=C(O)c1cc(C(=O)O)nc(c12)cc3c(c2)nc(C(=O)O)cc3C(=O)O,YBXDIQNHFURNGN-UHFFFAOYSA-N,-2.633,399.21396,-43.79295,657.92584,7.24345,-3688.00117,-0.28154,-0.20618,-3688.04517,-0.26674,-0.18578,5086.168547333,-1165.81963,-0.21777,-0.14054
19942,20103,Oc1cc(O)nc(c12)c(O)c3c(c2)ncc(O)c3O,YCMGSIVWUOSCSW-UHFFFAOYSA-N,-2.834,237.34924,-45.16902,443.3869,5.48277,-792.16167,-0.15295,-0.07406,-792.20908,-0.17353,-0.09093,1223.982558069,-3688.01137,-0.28253,-0.20107
19943,20104,c1cc(C(=O)O)nc(c12)cc3c(c2)nccc3,YDYCBLQDMKNJKC-UHFFFAOYSA-N,-3.293,205.12613,-17.0706,388.97925,5.03626,-572.09586,-0.11473,-0.06352,-572.11565,-0.1219,-0.06978,798.540132262,-3064.57858,-0.26859,-0.1886
19944,20105,c1cc(O)nc(c12)cc3c(c2)nccc3O,YGVVEYIUMQOBCX-UHFFFAOYSA-N,-3.137,292.46512,-48.95974,519.96794,6.11126,-1325.69653,-0.18168,-0.14641,-1325.74856,-0.1748,-0.13782,2270.506755593,-1097.06086,-0.17446,-0.09257
19945,20106,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(cc3)S(=O)(=O)O,YHGBMXWUDRNTLZ-UHFFFAOYSA-N,-0.752,249.91901,-30.57084,456.98208,5.59435,-948.91326,-0.15327,-0.10797,-948.9448,-0.15176,-0.10932,1459.736824506,-1013.37031,-0.13616,-0.06491
19946,20107,Nc1c(N)c(N)nc(c12)cc3c(c2)nccc3,YJLGJVGODXROMG-UHFFFAOYSA-N,-3.163,270.4587,-42.83085,486.09675,5.83328,-1137.29671,-0.16084,-0.11442,-1137.34208,-0.15717,-0.11483,1870.774062054,-1021.91051,-0.17448,-0.10162
19947,20108,c1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)cc3,YJQBYDDNCUJPSD-UHFFFAOYSA-N,-3.938,217.61282,-17.89603,407.98608,5.19225,-770.39708,-0.12363,-0.07233,-770.41806,-0.12609,-0.07377,1019.961284683,-871.57503,-0.18185,-0.10445
19948,20109,O=C(O)c1c(C(=O)O)c(C(=O)O)nc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(c3)C(=O)O,YJVRZNUYIBQZJG-UHFFFAOYSA-N,-2.195,246.34774,-31.31109,449.11027,5.52974,-848.57645,-0.09619,-0.05123,-848.61198,-0.10689,-0.0603,1430.81026476,-721.23342,-0.19137,-0.10984
19949,20110,c1c(F)c(F)nc(c12)cc3c(c2F)nc(F)c(F)c3,YKCREVXRULSGQO-UHFFFAOYSA-N,-4.477,388.59513,-39.58268,647.36636,7.15679,-3689.20634,-0.2071,-0.15099,-3689.25172,-0.19109,-0.13555,5324.21179125,-5558.17482,-0.29749,-0.23002
19950,20111,c1c(O)cnc(c12)c(O)c3c(c2O)nccc3O,YLGOKFTXCANXDU-UHFFFAOYSA-N,-2.956,237.03655,-14.71475,438.16989,5.43996,-1067.85543,-0.13713,-0.08529,-1067.87211,-0.13426,-0.08175,1388.391244644,-871.58255,-0.18604,-0.10807
19951,20112,c1cc(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,YNEOQFNIIJMXFN-UHFFFAOYSA-N,-0.981,239.66524,-48.14856,439.01423,5.44689,-793.26321,-0.07807,-0.03171,-793.31528,-0.0958,-0.04548,1260.091457622,-1701.25076,-0.24688,-0.18714
19952,20113,Fc1c(F)cnc(c12)c(F)c3c(c2F)ncc(F)c3F,YOCGWXWYPIOXGC-UHFFFAOYSA-N,-4.529,229.25831,-16.0326,424.53712,5.32808,-968.69808,-0.13251,-0.08276,-968.71692,-0.13112,-0.08056,1274.31995346,-1512.87851,-0.23133,-0.16803
19953,20114,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)cc3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,YPFSHIUWLWMIEX-UHFFFAOYSA-N,-0.666,258.75056,-42.74023,470.13799,5.70231,-903.88832,-0.09299,-0.0448,-903.93602,-0.10612,-0.05527,1543.991785122,-796.40396,-0.19055,-0.10099
19954,20115,O=S(=O)(O)c(c1)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nccc3S(=O)(=O)O,YQFZCZAPGJUGOY-UHFFFAOYSA-N,-0.986,427.53081,-45.03951,681.17675,7.43426,-4312.60447,-0.22617,-0.17377,-4312.65394,-0.20835,-0.15563,6614.330447185,-3064.56342,-0.26956,-0.1915
19955,20116,Oc1c(O)c(O)nc(c12)cc3c(c2O)nc(O)c(O)c3O,YSRFZBWRAQWJBB-UHFFFAOYSA-N,-2.914,474.74907,-44.73064,733.71647,7.86545,-5559.40816,-0.24169,-0.19179,-5559.45801,-0.22356,-0.17308,9526.10306502,-721.24143,-0.19222,-0.10452
19956,20117,Nc1c(N)c(N)nc(c12)c(N)c3c(c2N)nc(N)c(N)c3N,YTNONYSTQDJUNH-UHFFFAOYSA-N,-3.789,293.22011,-53.57449,526.95132,6.16857,-1325.69823,-0.17378,-0.13385,-1325.7541,-0.17029,-0.13069,2314.94116025,-1324.47926,-0.2259,-0.15026
19957,20118,Oc1cc(O)nc(c12)c(O)c3c(c2O)ncc(O)c3O,YTXLUUYDNQUNNY-UHFFFAOYSA-N,-3.008,219.27944,-18.66776,411.63351,5.22218,-770.40088,-0.12742,-0.07935,-770.4227,-0.12798,-0.07918,999.870486788,-871.5741,-0.16654,-0.10435
19958,20119,c1c(O)c(O)nc(c12)c(O)c3c(c2)nccc3O,YUJPEMZIUJJCRW-UHFFFAOYSA-N,-2.965,425.96287,-51.68644,686.02503,7.47405,-4312.60268,-0.22142,-0.16706,-4312.66083,-0.2045,-0.14898,6556.888295628,-868.39203,-0.21919,-0.12981
19959,20120,c1c(O)cnc(c12)cc3c(c2)ncc(c3)O,YUSHSIFIAFTWPP-UHFFFAOYSA-N,-3.009,235.54907,-55.38568,433.83195,5.40436,-1023.01132,-0.09039,-0.04427,-1023.06975,-0.10422,-0.05246,1543.839452163,-946.75862,-0.17366,-0.10451
19960,20121,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2S(=O)(=O)O)nc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,YYYLFBPFLXDUOZ-UHFFFAOYSA-N,-0.645,219.30159,-36.08529,408.99086,5.20049,-797.55458,-0.10417,-0.05945,-797.59365,-0.11413,-0.06741,1154.226307856,-796.42717,-0.18856,-0.11141
19961,20122,Oc1cc(O)nc(c12)cc3c(c2O)ncc(c3)O,YZEQCROMUIRLFH-UHFFFAOYSA-N,-2.974,215.56712,-30.40792,404.54005,5.16397,-722.40042,-0.10659,-0.05645,-722.43466,-0.11685,-0.0651,1023.284521328,-3064.57083,-0.26825,-0.1854
19962,20123,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,YZUABEFMXSDPJR-UHFFFAOYSA-N,-2.169,401.28278,-49.58466,729.42848,7.83026,-3689.20126,-0.20074,-0.14439,-3689.25743,-0.18576,-0.12994,5156.516925436,-796.41027,-0.18166,-0.10463
19963,20124,O=C(O)c(c1)c(C(=O)O)nc(c12)cc3c(c2C(=O)O)ncc(C(=O)O)c3C(=O)O,ZAIPABBENXMNKH-UHFFFAOYSA-N,-2.933,221.24547,-41.89723,413.62884,5.23856,-797.55593,-0.09664,-0.04509,-797.60235,-0.11057,-0.05682,1140.321735356,-681.53285,-0.16199,-0.09614
19964,20125,c1c(O)c(O)nc(c12)cc3c(c2)nccc3O,ZAZDHTKVRFJTMP-UHFFFAOYSA-N,-2.973,256.69486,-38.8631,465.02549,5.66036,-903.87657,-0.09175,-0.0492,-903.92042,-0.10413,-0.05967,1558.131955921,-1512.86699,-0.24338,-0.17948
19965,20126,O=S(=O)(O)c1c(S(=O)(=O)O)cnc(c12)cc3c(c2S(=O)(=O)O)ncc(c3)S(=O)(=O)O,ZBLHSBAKQIRWRL-UHFFFAOYSA-N,-0.85,217.28677,-14.60348,406.83036,5.18276,-770.40411,-0.12463,-0.0738,-770.42096,-0.1277,-0.07607,1026.962792993,-4311.39936,-0.28391,-0.21174
19966,20127,Oc1ccnc(c12)cc3c(c2)nccc3O,ZBTHQLUCCFEHRB-UHFFFAOYSA-N,-3.083,222.94671,-39.03021,413.40397,5.23671,-872.70767,-0.10552,-0.06151,-872.74915,-0.11487,-0.06923,1294.248024742,-792.14393,-0.14486,-0.08757
19967,20128,c1cc(C(=O)O)nc(c12)c(C(=O)O)c3c(c2)ncc(C(=O)O)c3C(=O)O,ZDMJMKMRQITHKE-UHFFFAOYSA-N,-3.078,215.78558,-23.72899,406.69413,5.18164,-627.39585,-0.1082,-0.05835,-627.42357,-0.11757,-0.06683,899.883283546,-871.56875,-0.17779,-0.10476
19968,20129,c1c(O)c(O)nc(c12)c(O)c3c(c2O)nccc3,ZGEPRUKDKQPYCD-UHFFFAOYSA-N,-3.0,233.0659,-51.29005,428.80768,5.36313,-1023.01815,-0.09346,-0.04877,-1023.06998,-0.10639,-0.06001,1568.346248272,-1136.08398,-0.21936,-0.14117
19969,20130,c1c(F)c(F)nc(c12)cc3c(c2)ncc(F)c3,ZGMKUHAXTTYUTF-UHFFFAOYSA-N,-4.054,244.36596,-32.74606,444.42014,5.49125,-948.8977,-0.1525,-0.10521,-948.93401,-0.15203,-0.10871,1523.676574026,-769.22835,-0.20849,-0.12598
19970,20131,Oc1cc(O)nc(c12)c(O)c3c(c2O)nc(O)cc3,ZGVGDHLVBXANQM-UHFFFAOYSA-N,-2.756,211.07819,-24.80961,398.64227,5.11556,-647.25137,-0.11016,-0.0591,-647.27879,-0.11874,-0.06714,900.616701497,-967.52678,-0.21536,-0.13388
19971,20132,Oc1cc(O)nc(c12)cc3c(c2O)nccc3,ZHPAWMSQIVPWLS-UHFFFAOYSA-N,-3.118,336.28031,-49.67313,581.70145,6.61789,-2442.36489,-0.17399,-0.11505,-2442.42214,-0.16083,-0.10132,2950.566700604,-792.14784,-0.1502,-0.08338
19972,20133,O=S(=O)(O)c1cc(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)ncc(c3)S(=O)(=O)O,ZIEHKTHNNRNIKX-UHFFFAOYSA-N,-0.984,239.6686,-14.63046,438.41514,5.44197,-1166.99889,-0.14018,-0.08943,-1167.01602,-0.13633,-0.08487,1559.85516889,-3687.98328,-0.27303,-0.20305
19973,20134,c1c(O)c(O)nc(c12)c(O)c3c(c2)nccc3,ZJMDDAKSSIRYRC-UHFFFAOYSA-N,-3.072,223.06059,-16.63167,415.28752,5.25217,-869.55784,-0.12941,-0.0791,-869.57729,-0.13006,-0.07871,1144.846511926,-1066.70552,-0.22427,-0.13626
19974,20135,c1c(N)cnc(c12)c(N)c3c(c2)nccc3,ZJMKSYCFIJBNAM-UHFFFAOYSA-N,-2.692,398.93341,-41.67841,674.63591,7.38058,-3689.20882,-0.19914,-0.14904,-3689.25678,-0.17909,-0.13055,5059.413084762,-1066.68784,-0.21676,-0.13691
19975,20136,O=C(O)c1c(C(=O)O)cnc(c12)c(C(=O)O)c3c(c2C(=O)O)nccc3C(=O)O,ZJONENFBWHPNKD-UHFFFAOYSA-N,-2.756,312.74716,-52.05348,574.64985,6.56002,-1514.09716,-0.18722,-0.14901,-1514.14824,-0.18086,-0.14128,2798.470592639,-736.84222,-0.14324,-0.08167
19976,20137,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nc(S(=O)(=O)O)c(c3)S(=O)(=O)O,ZKNMIIKTYMVZDZ-UHFFFAOYSA-N,-0.708,438.78704,-47.55099,710.86968,7.67795,-4312.60582,-0.22364,-0.16996,-4312.65731,-0.20821,-0.15437,6552.645360011,-868.38638,-0.21918,-0.12857
19977,20138,c1c(N)cnc(c12)c(N)c3c(c2N)nccc3N,ZLCDWLBOHNSKAE-UHFFFAOYSA-N,-3.677,293.66008,-48.68661,522.69055,6.1336,-1325.70409,-0.17352,-0.1342,-1325.75292,-0.17108,-0.13295,2298.371463297,-967.54121,-0.22275,-0.1335
19978,20139,Oc1c(O)cnc(c12)cc3c(c2O)nccc3O,ZLFPWYAVRNGYME-UHFFFAOYSA-N,-2.969,225.11541,-41.85958,418.69728,5.28015,-872.70794,-0.10166,-0.05564,-872.75289,-0.11258,-0.06523,1271.232777583,-871.59609,-0.18574,-0.10762
19979,20140,O=C(O)c1c(C(=O)O)cnc(c12)cc3c(c2C(=O)O)nccc3,ZMNLZBZUGIZMGH-UHFFFAOYSA-N,-2.818,246.93899,-30.72371,450.9117,5.54453,-1195.52507,-0.13978,-0.09334,-1195.56119,-0.13888,-0.09246,1428.569134755,-1264.97897,-0.22367,-0.14334
19980,20141,c1c(F)cnc(c12)cc3c(c2F)nccc3,ZNXOTVHLKIMGGL-UHFFFAOYSA-N,-3.706,289.67003,-44.76458,526.68589,6.16639,-1325.70083,-0.17925,-0.13431,-1325.74676,-0.17374,-0.12591,2362.579332368,-1097.07659,-0.17333,-0.0961
19981,20142,Fc1c(F)cnc(c12)cc3c(c2F)ncc(F)c3,ZOLAKSTZBSEPOG-UHFFFAOYSA-N,-4.171,331.67437,-39.39839,581.04956,6.61254,-2442.36908,-0.17227,-0.12852,-2442.41406,-0.15649,-0.11576,2917.116499448,-796.3919,-0.1846,-0.1055
19982,20143,c1c(N)c(N)nc(c12)c(N)c3c(c2)ncc(c3)N,ZQAJBUUQZYKYJX-UHFFFAOYSA-N,-3.63,234.35629,-31.24151,435.36343,5.41693,-737.99709,-0.1013,-0.05085,-738.03332,-0.11269,-0.06152,1137.502297281,-3688.00109,-0.28156,-0.2062
19983,20144,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)nc(c12)c(S(=O)(=O)O)c3c(c2)nc(cc3)S(=O)(=O)O,ZQCGHYICSIEQGO-UHFFFAOYSA-N,-0.729,216.15752,-32.85289,406.08692,5.17666,-722.40407,-0.10325,-0.05276,-722.44053,-0.11442,-0.06224,1017.150909104,-792.16161,-0.15303,-0.0741
19984,20145,c1c(F)c(F)nc(c12)c(F)c3c(c2)nc(F)cc3F,ZQKWXWZEKYOVIY-UHFFFAOYSA-N,-4.447,318.80404,-55.95052,597.21133,6.74518,-1514.11265,-0.17607,-0.12588,-1514.16765,-0.17742,-0.12906,2764.418892714,-572.09587,-0.11475,-0.06357
19985,20146,c1cc(F)nc(c12)c(F)c3c(c2F)ncc(F)c3F,ZQXZYERDPFRVMK-UHFFFAOYSA-N,-4.269,387.74009,-41.91305,669.78363,7.34076,-3689.18911,-0.20898,-0.16037,-3689.2383,-0.19268,-0.1427,5298.839238438,-1325.69672,-0.1817,-0.14639
19986,20147,c1cc(N)nc(c12)c(N)c3c(c2)ncc(c3)N,ZSJJPGVTGRMKBC-UHFFFAOYSA-N,-3.175,358.17924,-43.70293,599.57289,6.76456,-3065.78899,-0.19751,-0.13948,-3065.83795,-0.18288,-0.12572,4146.081274368,-948.9133,-0.15328,-0.10796
19987,20148,Fc1c(F)c(F)nc(c12)cc3c(c2)nccc3,ZSZWGTBVSJPLJW-UHFFFAOYSA-N,-3.853,300.48959,-36.54554,538.74501,6.26536,-1818.94369,-0.16158,-0.11757,-1818.98502,-0.15258,-0.10882,2044.243796242,-1137.29727,-0.16085,-0.11442
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19990,20151,Fc1c(F)c(F)nc(c12)c(F)c3c(c2F)ncc(F)c3F,ZWUHXKARPZKLHN-UHFFFAOYSA-N,-4.609,222.43374,-32.75221,413.73865,5.23946,-682.68051,-0.09512,-0.04568,-682.71743,-0.10806,-0.05698,1021.589513491,-3689.20694,-0.20724,-0.15112
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20676,20837,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)cc3,AOSDFEXVDQNJKA-UHFFFAOYSA-N,-4.639,221.35803,-11.93375,419.90019,5.29002,-868.38252,-0.22004,-0.13849,-868.39046,-0.22158,-0.14227,1102.156791797,-847.4493,-0.15337,-0.09929
20677,20838,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,AQLYJJPRWYZXBO-UHFFFAOYSA-N,-0.663,229.62617,-29.60256,426.82367,5.34684,-736.84399,-0.16403,-0.10228,-736.8744,-0.17688,-0.11772,1116.337916341,-2441.16829,-0.24942,-0.17753
20678,20839,c1cccc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,AQOAZMLTOUGCMW-UHFFFAOYSA-N,-1.229,241.33496,-12.0734,444.72666,5.49377,-1165.82479,-0.22326,-0.15441,-1165.83291,-0.22036,-0.15211,1504.883342711,-792.14922,-0.15689,-0.09234
20679,20840,c1ccc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,ASHNLZHKCFOGJW-UHFFFAOYSA-N,-3.121,276.44158,-40.91956,498.00324,5.931,-1136.0926,-0.22239,-0.1494,-1136.13029,-0.2317,-0.15573,1827.15824278,-792.14909,-0.15464,-0.09618
20680,20841,c1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3,AUBPAQJHSBXVAH-UHFFFAOYSA-N,-2.94,220.37858,-19.62252,413.79842,5.23995,-681.54025,-0.16497,-0.10859,-681.55698,-0.17415,-0.12191,1003.970406444,-958.0545,-0.13923,-0.09227
20681,20842,c1c(O)cc(O)c(c12)nc3c(n2)c(O)ccc3,AVOABQOXGYBOFW-UHFFFAOYSA-N,-3.298,325.88961,-36.15796,567.61722,6.50231,-2441.17282,-0.26924,-0.19058,-2441.20853,-0.25307,-0.1747,2933.280024721,-3064.60472,-0.27526,-0.19439
20682,20843,c1cccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,AVQOVUQWUUCZBO-UHFFFAOYSA-N,-1.032,215.18194,-12.08199,411.2933,5.21939,-769.2373,-0.21994,-0.13434,-769.24516,-0.22315,-0.13964,975.11432567,-1165.81777,-0.22639,-0.15242
20683,20844,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,BAOFXGKOKHVSKY-UHFFFAOYSA-N,-3.125,250.46839,-31.41722,461.08993,5.62806,-947.70513,-0.22156,-0.14286,-947.73276,-0.22772,-0.15008,1437.751516884,-1512.87434,-0.23344,-0.16369
20684,20845,c1cc(N)c(N)c(c12)nc3c(n2)cc(N)c(N)c3N,BAXIWBLPZLQWCP-UHFFFAOYSA-N,-4.023,246.89246,-9.93656,455.17674,5.57953,-1264.9662,-0.23094,-0.15567,-1264.97146,-0.22612,-0.15169,1636.959414402,-736.8434,-0.16069,-0.10525
20685,20846,Oc1ccc(O)c(c12)nc3c(n2)cc(O)cc3,BBEVCQDRYUTEIY-UHFFFAOYSA-N,-3.296,220.9031,-23.73752,415.99578,5.25798,-681.53696,-0.16712,-0.10586,-681.5603,-0.17932,-0.12072,990.634896865,-796.4037,-0.18627,-0.12152
20686,20847,O=C(O)c1c(C(=O)O)ccc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,BBXPZQDAPVLHBR-UHFFFAOYSA-N,-3.044,392.57041,-38.3466,660.6983,7.2662,-3687.9947,-0.29124,-0.21438,-3688.03342,-0.27069,-0.19064,4998.946429792,-681.53452,-0.17825,-0.10225
20687,20848,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,BFYYEIUZPRJXJM-UHFFFAOYSA-N,-0.698,210.43607,-18.84991,396.9551,5.10172,-721.24911,-0.19667,-0.13223,-721.2659,-0.20132,-0.13687,1008.67977684,-1324.48066,-0.22346,-0.15501
20688,20849,Nc1cccc(c12)nc3c(n2)c(N)c(N)c(N)c3N,BGAIXGXHAPYCCP-UHFFFAOYSA-N,-4.191,208.00433,-12.33944,397.73642,5.10813,-670.07551,-0.21165,-0.13043,-670.08445,-0.21779,-0.13923,884.430590409,-2441.17486,-0.26684,-0.18594
20689,20850,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,BGDIWUFDSUGUHC-UHFFFAOYSA-N,-1.12,287.24396,-27.80181,506.84864,6.00359,-1817.76507,-0.25882,-0.18271,-1817.79167,-0.24238,-0.16545,2157.667537271,-967.52661,-0.22076,-0.14409
20690,20851,c1c(N)cc(N)c(c12)nc3c(n2)cc(N)cc3N,BICSRJIMRBMQAH-UHFFFAOYSA-N,-3.616,346.72432,-68.92326,604.0105,6.80098,-1701.25885,-0.23301,-0.16671,-1701.32282,-0.24045,-0.16929,3176.798125846,-871.56422,-0.18917,-0.12407
20691,20852,Nc1cc(N)cc(c12)nc3c(n2)ccc(N)c3N,BJKQKIHIRUSQNZ-UHFFFAOYSA-N,-3.751,212.52798,-29.758,406.82949,5.18276,-721.23667,-0.19186,-0.11854,-721.26639,-0.20255,-0.13091,977.707586793,-792.14651,-0.14938,-0.10299
20692,20853,Nc1c(N)cc(N)c(c12)nc3c(n2)c(N)c(N)c(N)c3N,BKCOEUJNMUDMMH-UHFFFAOYSA-N,-4.17,212.51704,-29.6077,406.35906,5.17889,-721.23728,-0.19651,-0.11774,-721.26699,-0.20772,-0.13013,978.001564759,-1136.09373,-0.22258,-0.14936
20693,20854,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,BNEKEOCYFAFTFD-UHFFFAOYSA-N,-0.797,248.00929,-23.07489,459.53996,5.61534,-1194.34131,-0.22908,-0.14474,-1194.36166,-0.22874,-0.14738,1348.360008337,-736.84181,-0.16119,-0.09859
20694,20855,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3,BPYVGPZWKHQIRN-UHFFFAOYSA-N,-4.952,294.65597,-34.51778,532.46029,6.21378,-1817.7577,-0.24502,-0.16184,-1817.79051,-0.24022,-0.15781,1996.441656131,-3687.99333,-0.28685,-0.216
20695,20856,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,BTBRZWRZZQUNQB-UHFFFAOYSA-N,-3.03,221.15728,-28.26091,413.6766,5.23895,-871.56581,-0.18656,-0.12495,-871.59353,-0.19108,-0.13146,1244.426321809,-847.45154,-0.14961,-0.08865
20696,20857,Nc1cccc(c12)nc3c(n2)ccc(N)c3N,BWUGAUUGNOANBC-UHFFFAOYSA-N,-3.411,321.11541,-27.79012,551.89579,6.37328,-2441.16976,-0.26042,-0.1876,-2441.19585,-0.24522,-0.17291,3082.009830376,-2441.19003,-0.27177,-0.19344
20697,20858,Oc1c(O)ccc(c12)nc3c(n2)cc(O)cc3,BXUJYWOGIMZMCJ-UHFFFAOYSA-N,-3.055,228.55285,-11.78441,427.62655,5.35343,-967.53906,-0.22355,-0.14405,-967.54676,-0.22316,-0.14581,1224.604080156,-1512.86881,-0.22556,-0.16111
20698,20859,c1cc(N)cc(c12)nc3c(n2)ccc(c3)N,CCBDBWAKDHGKNI-UHFFFAOYSA-N,-2.335,227.60616,-11.4617,427.85688,5.35532,-967.52628,-0.22192,-0.14332,-967.53377,-0.2219,-0.1455,1235.732063999,-1021.87824,-0.17322,-0.11908
20699,20860,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,CCPJALJDPXOOQD-UHFFFAOYSA-N,-3.183,253.3938,-31.18639,462.37395,5.6386,-947.69987,-0.21421,-0.14147,-947.72877,-0.22762,-0.14828,1428.584759141,-1817.75738,-0.24502,-0.16141
20700,20861,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,CGTUGJZVDUQDHV-UHFFFAOYSA-N,-1.113,229.58071,-25.66347,424.6108,5.32868,-736.83822,-0.13971,-0.10435,-736.86069,-0.1512,-0.11877,1127.78798184,-1021.87702,-0.17244,-0.12558
20701,20862,c1cc(F)c(F)c(c12)nc3c(n2)ccc(F)c3F,CHXXCYVAQBOPMY-UHFFFAOYSA-N,-4.195,231.09844,-33.15265,427.05288,5.34872,-1021.8856,-0.17521,-0.12407,-1021.92106,-0.18109,-0.12744,1509.759767831,-1701.27238,-0.25067,-0.1952
20702,20863,Oc1cc(O)cc(c12)nc3c(n2)c(O)cc(c3)O,CSNRVIISZZGOKP-UHFFFAOYSA-N,-3.089,221.69115,-12.22976,416.42303,5.26149,-868.38345,-0.21823,-0.13994,-868.39196,-0.22004,-0.14404,1111.006056516,-902.7501,-0.14149,-0.09777
20703,20864,c1ccc(N)c(c12)nc3c(n2)c(N)cc(N)c3N,CTIGUUGQWFSGIA-UHFFFAOYSA-N,-3.735,220.88906,-27.81303,413.49562,5.23746,-871.56628,-0.18971,-0.12352,-871.59472,-0.19511,-0.12989,1247.829933231,-3064.57508,-0.28206,-0.20926
20704,20865,O=C(O)c1cccc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,CVECTSSSVXRUSM-UHFFFAOYSA-N,-2.95,215.80746,-23.75211,405.33764,5.17051,-796.40752,-0.19037,-0.12876,-796.42994,-0.1947,-0.13428,1124.788771274,-3064.58268,-0.28754,-0.21455
20705,20866,c1c(N)c(N)cc(c12)nc3c(n2)cccc3N,CYAMUVDLDAGPOO-UHFFFAOYSA-N,-3.457,319.48348,-32.66768,554.33351,6.39329,-2441.18707,-0.261,-0.18269,-2441.21781,-0.25327,-0.16911,3048.979635252,-1512.88601,-0.24766,-0.19117
20706,20867,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,DANVPLNMDDRKAW-UHFFFAOYSA-N,-0.726,280.27161,-21.41769,504.38848,5.9834,-1817.76832,-0.24674,-0.16309,-1817.78623,-0.23805,-0.15744,2148.026283963,-2441.18235,-0.26096,-0.17928
20707,20868,Nc1cc(N)cc(c12)nc3c(n2)cc(N)c(N)c3N,DANWVQFJJTXJJJ-UHFFFAOYSA-N,-4.021,350.21214,-29.7013,599.27479,6.76211,-3064.59424,-0.2647,-0.19816,-3064.62193,-0.25162,-0.18029,4106.306026856,-946.72343,-0.18524,-0.11998
20708,20869,OS(=O)(=O)c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,DBADPEWZSALJIA-UHFFFAOYSA-N,-1.241,240.56524,-10.16202,447.78212,5.51884,-1165.82307,-0.22901,-0.15087,-1165.82864,-0.22586,-0.1484,1487.692903938,-947.70676,-0.22593,-0.14381
20709,20870,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,DCPQNIGOVSRMHL-UHFFFAOYSA-N,-2.994,384.57822,-34.73338,652.13395,7.19592,-3688.01319,-0.27933,-0.2142,-3688.04714,-0.26306,-0.19083,5228.057651531,-792.13669,-0.1329,-0.0998
20710,20871,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3,DDJMCUGAHKBYAR-UHFFFAOYSA-N,-3.117,291.0401,-31.59232,519.56353,6.10794,-1817.76232,-0.25253,-0.17245,-1817.79269,-0.2426,-0.16119,2070.70825883,-792.14451,-0.14617,-0.10509
20711,20872,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)ccc(c3)S(=O)(=O)O,DGZQHSLLLRRIFW-UHFFFAOYSA-N,-2.228,220.67303,-18.9028,414.77042,5.24792,-681.53213,-0.14322,-0.11202,-681.54784,-0.15331,-0.12503,1004.116426695,-1136.10266,-0.22894,-0.15376
20712,20873,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)ccc3O,DHDXJIXJXVCKKA-UHFFFAOYSA-N,-2.947,220.67696,-24.71363,411.379,5.22009,-871.5688,-0.18192,-0.1321,-871.59316,-0.1854,-0.13421,1255.105422886,-1066.68233,-0.22317,-0.14893
20713,20874,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,DHJSWSHZDRJBMV-UHFFFAOYSA-N,-2.45,208.2286,-12.09791,399.07409,5.11911,-670.08018,-0.2149,-0.12993,-670.08825,-0.22044,-0.13793,873.126911909,-1013.35708,-0.14133,-0.08894
20714,20875,Nc1ccc(N)c(c12)nc3c(n2)c(N)c(N)c(N)c3N,DMTTZDVURKHWIA-UHFFFAOYSA-N,-4.102,415.45516,-42.18728,684.63928,7.46268,-4311.38525,-0.27376,-0.21418,-4311.42804,-0.26287,-0.1951,6556.629607474,-871.56437,-0.17547,-0.12502
20715,20876,OS(=O)(=O)c1cccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,DNVHRUDXNFCCBR-UHFFFAOYSA-N,-1.047,217.68236,-34.0706,413.71856,5.23929,-796.39768,-0.19299,-0.11257,-796.43291,-0.20379,-0.12572,1093.519876216,-792.14136,-0.13012,-0.09446
20716,20877,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,DNZFNFNHXVLWTR-UHFFFAOYSA-N,-0.729,403.16686,-47.7689,697.84881,7.57109,-3687.98419,-0.29229,-0.21935,-3688.0341,-0.27053,-0.19267,5024.206843151,-868.38239,-0.22002,-0.13844
20717,20878,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,DQRBYKCSGDDTKX-UHFFFAOYSA-N,-3.047,226.49626,-30.97536,423.19728,5.31708,-946.72813,-0.18409,-0.11989,-946.7611,-0.19075,-0.12629,1365.022376879,-736.84406,-0.164,-0.10226
20718,20879,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,DVMQCHSUWQPNTO-UHFFFAOYSA-N,-1.138,302.50372,-50.13555,539.62247,6.27256,-1324.48977,-0.22916,-0.15936,-1324.53571,-0.23805,-0.16367,2191.604737202,-1165.82486,-0.22326,-0.15424
20719,20880,Oc1c(O)c(O)cc(c12)nc3c(n2)c(O)cc(c3)O,DVOZJGFDXOFXBX-UHFFFAOYSA-N,-3.044,234.5103,-12.02577,435.81688,5.42065,-1066.67594,-0.22157,-0.14933,-1066.68411,-0.22037,-0.14898,1365.739891256,-1136.09308,-0.22236,-0.14944
20720,20881,c1cccc(c12)nc3c(n2)cc(C(=O)O)c(c3)C(=O)O,DVTAIPXXCNGNQV-UHFFFAOYSA-N,-3.047,238.61186,-33.8457,444.30289,5.49029,-792.14425,-0.15932,-0.09543,-792.18028,-0.17273,-0.11263,1225.479017461,-681.54025,-0.16494,-0.10856
20721,20882,Nc1ccc(N)c(c12)nc3c(n2)c(N)ccc3N,DWCUSTVCNXYXQP-UHFFFAOYSA-N,-3.542,293.87997,-49.21421,519.87336,6.11048,-1324.5,-0.24968,-0.19574,-1324.54561,-0.25124,-0.1776,2192.029697535,-2441.17289,-0.26921,-0.19055
20722,20883,Nc1ccc(N)c(c12)nc3c(n2)ccc(N)c3N,DWRMPLWGQQPTFK-UHFFFAOYSA-N,-3.726,303.37317,-50.50879,540.48462,6.27963,-1324.49431,-0.22882,-0.16053,-1324.53956,-0.23608,-0.1626,2172.39027052,-769.23726,-0.21994,-0.13436
20723,20884,O=C(O)c(c1)ccc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,DYUGMPYUGDKBRP-UHFFFAOYSA-N,-2.912,237.47808,-32.52495,437.92969,5.43799,-792.14609,-0.16138,-0.0996,-792.1797,-0.17316,-0.11489,1242.828918398,-947.70503,-0.2216,-0.14288
20724,20885,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3,DZDBVQZUYUWKPG-UHFFFAOYSA-N,-4.561,221.60274,-12.28565,420.80634,5.29746,-868.38351,-0.2178,-0.14001,-868.39214,-0.21975,-0.14422,1109.202281138,-1264.96623,-0.23101,-0.15577
20725,20886,Nc1c(N)c(N)c(N)c(c12)nc3c(n2)c(N)c(N)c(N)c3N,DZILPABIMBJEMP-UHFFFAOYSA-N,-3.862,326.12221,-60.19434,567.73774,6.50329,-1512.87707,-0.22739,-0.16374,-1512.9331,-0.23679,-0.16774,2657.077074486,-681.53686,-0.16712,-0.10586
20726,20887,Oc1c(O)cc(O)c(c12)nc3c(n2)cc(O)cc3,FDGJXGDDXAETND-UHFFFAOYSA-N,-2.999,219.71409,-21.09282,413.53732,5.2378,-681.53533,-0.16955,-0.11298,-681.5551,-0.17773,-0.12634,997.563945767,-3687.99443,-0.29122,-0.21436
20727,20888,c1c(N)c(N)cc(c12)nc3c(n2)c(N)ccc3N,FFKMQYIBPPLBCF-UHFFFAOYSA-N,-3.581,234.11427,-11.16002,437.50963,5.43454,-1066.67577,-0.22565,-0.14749,-1066.68269,-0.22391,-0.14715,1357.145643819,-721.24914,-0.19667,-0.1322
20728,20889,c1ccc(F)c(c12)nc3c(n2)cc(F)c(F)c3,FHGSSJRSWFEXEJ-UHFFFAOYSA-N,-3.972,287.22227,-28.4934,507.30381,6.00733,-1817.76571,-0.25904,-0.18261,-1817.79357,-0.24456,-0.16447,2138.882903032,-670.07552,-0.21162,-0.13038
20729,20890,c1ccc(N)c(c12)nc3c(n2)cc(N)cc3N,FHYHIRLLCAXUPF-UHFFFAOYSA-N,-3.396,231.35117,-35.82041,429.87806,5.37191,-1021.88266,-0.1834,-0.11578,-1021.92172,-0.18958,-0.12349,1500.407178333,-1817.76484,-0.25885,-0.18273
20730,20891,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3F,FKBGKROMVCBGKU-UHFFFAOYSA-N,-4.863,324.12416,-60.14263,559.20063,6.43323,-1512.87302,-0.23101,-0.16206,-1512.92959,-0.24096,-0.16657,2690.755544113,-1701.25922,-0.23298,-0.1667
20731,20892,c1cccc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,FKHCAIXOZRWZFJ-UHFFFAOYSA-N,-2.896,227.28968,-21.92406,424.39672,5.32693,-759.31202,-0.21205,-0.13365,-759.3311,-0.22408,-0.14212,1082.96783849,-721.2367,-0.19186,-0.11855
20732,20893,Nc1cccc(c12)nc3c(n2)cccc3N,FKTKBFVVAFESPW-UHFFFAOYSA-N,-2.734,221.4313,-27.39197,415.99121,5.25794,-871.56909,-0.18653,-0.12464,-871.59696,-0.19254,-0.1302,1237.993227378,-721.23732,-0.19648,-0.11773
20733,20894,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,FLDKGWOHBINPJB-UHFFFAOYSA-N,-1.114,344.05247,-69.73624,584.62083,6.64185,-1701.24983,-0.22773,-0.16318,-1701.3154,-0.23535,-0.1665,3229.538450566,-1194.34137,-0.22905,-0.14472
20734,20895,c1cc(F)cc(c12)nc3c(n2)ccc(F)c3,FLNONZPFYVKEBA-UHFFFAOYSA-N,-3.806,228.07138,-12.23164,431.82735,5.38791,-967.53303,-0.21947,-0.14367,-967.54143,-0.21971,-0.14522,1226.740609953,-1817.7575,-0.24505,-0.16189
20735,20896,c1cccc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,FMYZZKGIWMTTMJ-UHFFFAOYSA-N,-3.192,279.38068,-40.87657,504.19017,5.98177,-1136.09714,-0.22146,-0.15127,-1136.13484,-0.23209,-0.15589,1770.103853538,-871.56582,-0.18657,-0.12496
20736,20897,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)c(F)c3,FQMZOACIKBNSGY-UHFFFAOYSA-N,-4.782,424.92999,-44.98354,729.5938,7.83161,-4311.39217,-0.29132,-0.22366,-4311.43863,-0.27125,-0.19852,6357.466767063,-2441.16983,-0.26042,-0.1876
20737,20898,c1c(N)ccc(c12)nc3c(n2)cccc3N,FRPNYDRHOLAYDZ-UHFFFAOYSA-N,-3.017,210.64415,-15.16022,398.63494,5.1155,-721.25298,-0.19527,-0.13226,-721.26593,-0.20008,-0.13634,1007.080416386,-967.53904,-0.22353,-0.14403
20738,20899,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,FRRSAKVOIVJMHJ-UHFFFAOYSA-N,-0.764,234.89522,-11.96553,438.6459,5.44387,-1066.68195,-0.22206,-0.14943,-1066.68994,-0.22073,-0.14909,1361.719151505,-967.52632,-0.2219,-0.14328
20739,20900,Oc1cccc(c12)nc3c(n2)c(O)ccc3,FSNHVRFXRAUXFJ-UHFFFAOYSA-N,-3.206,345.14393,-70.34281,596.74191,6.74133,-1701.25701,-0.23742,-0.16716,-1701.32281,-0.24501,-0.16942,3155.354855268,-947.69956,-0.21408,-0.14143
20740,20901,c1ccc(F)c(c12)nc3c(n2)cccc3,FVBUPJIWGKVQPW-UHFFFAOYSA-N,-3.745,226.1534,-32.55974,419.74178,5.28872,-946.72649,-0.17836,-0.1282,-946.76074,-0.18433,-0.13079,1373.862935973,-736.83824,-0.13969,-0.10431
20741,20902,c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,FXUBJWKGSMYTRF-UHFFFAOYSA-N,-1.556,339.55482,-68.30258,590.71662,6.69188,-1701.26964,-0.25065,-0.19391,-1701.33341,-0.25458,-0.18275,3174.209470055,-1021.88565,-0.17521,-0.12402
20742,20903,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,GBRBZJMKPPMYMR-UHFFFAOYSA-N,-2.461,295.53252,-50.14835,527.4794,6.1729,-1324.49551,-0.23739,-0.1726,-1324.54141,-0.24541,-0.16845,2194.650412013,-868.38323,-0.21823,-0.13989
20743,20904,c1cc(O)cc(c12)nc3c(n2)cc(O)cc3,GDKLWFNUGWTYRJ-UHFFFAOYSA-N,-2.96,234.57027,-11.57396,440.20192,5.45664,-1066.68141,-0.22392,-0.14773,-1066.68882,-0.22252,-0.14707,1351.198413629,-871.56631,-0.18971,-0.12352
20744,20905,c1c(O)ccc(c12)nc3c(n2)cc(O)cc3,GDZZZIJWRBVEKB-UHFFFAOYSA-N,-2.785,227.85644,-11.20804,428.99004,5.36462,-967.53093,-0.22482,-0.14274,-967.53777,-0.22455,-0.14412,1222.539921242,-796.40754,-0.19038,-0.12875
20745,20906,c1cccc(c12)nc3c(n2)ccc(c3)S(=O)(=O)O,GEWQMVCVZRPPHG-UHFFFAOYSA-N,-3.272,357.08126,-31.30298,608.99016,6.84184,-3064.59097,-0.26285,-0.19288,-3064.62004,-0.25103,-0.17661,3908.694877361,-2441.18705,-0.26103,-0.1827
20746,20907,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)ccc(c3)S(=O)(=O)O,GNHGEIBSYXENHN-UHFFFAOYSA-N,-2.312,255.08332,-37.76882,463.16818,5.64511,-902.75174,-0.14756,-0.0952,-902.79058,-0.15998,-0.10979,1507.879330212,-1817.7682,-0.24675,-0.1631
20747,20908,Oc1c(O)ccc(c12)nc3c(n2)c(O)c(O)cc3,GSBRZJKWDFJGGU-UHFFFAOYSA-N,-3.009,399.86491,-37.68241,679.1872,7.41794,-3688.00332,-0.28199,-0.21262,-3688.04064,-0.26236,-0.18925,4994.95332417,-3064.59418,-0.26467,-0.19813
20748,20909,c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,GVKWYALWIPUSLJ-UHFFFAOYSA-N,-1.123,221.8365,-28.59537,416.32743,5.2607,-871.56322,-0.17404,-0.12602,-871.59279,-0.18298,-0.13136,1237.13441061,-1165.82311,-0.229,-0.15083
20749,20910,c1c(F)cc(F)c(c12)nc3c(n2)cc(F)cc3F,GWQOIECKRSYVIV-UHFFFAOYSA-N,-4.356,345.25614,-70.07864,590.75772,6.69221,-1701.2535,-0.23458,-0.1657,-1701.31937,-0.24222,-0.1692,3207.784666935,-3688.01306,-0.27931,-0.21348
20750,20911,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)ccc3,GXKHZUAGIVYESY-UHFFFAOYSA-N,-4.275,450.22946,-43.1401,723.76899,7.78381,-4934.7786,-0.28777,-0.22323,-4934.82192,-0.27082,-0.20307,7790.938035964,-1817.76223,-0.25254,-0.17247
20751,20912,c1cccc(c12)nc3c(n2)c(C(=O)O)ccc3C(=O)O,GXWDDDDZFYRJFW-UHFFFAOYSA-N,-3.109,232.40318,-41.1234,433.95239,5.40535,-1021.87191,-0.16874,-0.10964,-1021.91696,-0.18106,-0.1215,1496.743263409,-681.53185,-0.14314,-0.11201
20752,20913,Nc1cccc(c12)nc3c(n2)c(N)ccc3N,HAPKXSRRIMCVEQ-UHFFFAOYSA-N,-3.409,303.2452,-50.64573,536.30272,6.24531,-1324.48574,-0.22317,-0.15764,-1324.53249,-0.23095,-0.16028,2203.269077544,-871.56884,-0.18192,-0.13211
20753,20914,Oc1c(O)cc(O)c(c12)nc3c(n2)c(O)c(O)c(c3)O,HENVKUAPXJOYLW-UHFFFAOYSA-N,-3.167,276.50692,-40.75814,502.02777,5.96403,-1136.10249,-0.2292,-0.15288,-1136.13862,-0.23502,-0.15798,1776.857146158,-670.08015,-0.21491,-0.12993
20754,20915,c1c(F)cc(F)c(c12)nc3c(n2)cccc3F,HGCSIJYFWYDHFA-UHFFFAOYSA-N,-3.871,300.71873,-50.29286,543.5631,6.3049,-1324.48895,-0.23777,-0.15948,-1324.53527,-0.24189,-0.16256,2135.24495157,-4311.38567,-0.27373,-0.21418
20755,20916,Oc1c(O)c(O)cc(c12)nc3c(n2)c(O)ccc3,HIGGSPGGXZGDMB-UHFFFAOYSA-N,-2.975,279.1838,-41.27618,503.14048,5.97316,-1136.09797,-0.21969,-0.15102,-1136.1358,-0.2311,-0.1558,1778.863631458,-796.3977,-0.19299,-0.11257
20756,20917,Oc1c(O)ccc(c12)nc3c(n2)c(O)ccc3,HISBHXPKYLJSAL-UHFFFAOYSA-N,-3.075,300.34028,-51.00252,531.3069,6.20431,-1324.48163,-0.22484,-0.15596,-1324.52879,-0.23294,-0.15947,2243.568714047,-3687.98412,-0.29229,-0.21934
20757,20918,c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,HJAOPHHGJRCJHS-UHFFFAOYSA-N,-1.168,389.64035,-41.20283,654.43034,7.21476,-3687.99035,-0.28232,-0.21363,-3688.0322,-0.26675,-0.18993,5171.558212284,-946.72817,-0.18409,-0.11986
20758,20919,c1cccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,HKJZYSBPIXCGMR-UHFFFAOYSA-N,-1.293,221.28411,-12.43213,415.97703,5.25783,-868.37719,-0.21683,-0.1399,-868.386,-0.21907,-0.14396,1116.206658228,-1324.48958,-0.22915,-0.15934
20759,20920,OS(=O)(=O)c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,HKKKVGAFQUIUTQ-UHFFFAOYSA-N,-1.077,225.41376,-30.41411,416.01009,5.2581,-946.72583,-0.17971,-0.1365,-946.75703,-0.18217,-0.13533,1388.806506186,-1066.676,-0.22156,-0.14934
20760,20921,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)c(F)c3,HKLPUJRTISWTHN-UHFFFAOYSA-N,-5.036,228.18996,-11.9989,427.28726,5.35065,-967.53257,-0.22113,-0.14437,-967.54057,-0.22119,-0.14586,1229.414045465,-792.14431,-0.1593,-0.09542
20761,20922,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,HRLSNMHGOPEMDY-UHFFFAOYSA-N,-0.776,279.38632,-40.47376,507.91163,6.01231,-1136.10664,-0.22657,-0.15511,-1136.14224,-0.23647,-0.15937,1745.848190738,-1324.4998,-0.24968,-0.19578
20762,20923,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)cccc3S(=O)(=O)O,HVVSDLCATJZAAV-UHFFFAOYSA-N,-2.016,230.69904,-26.56524,431.41189,5.3845,-736.83665,-0.1348,-0.1016,-736.86245,-0.1498,-0.11737,1112.264011236,-1324.49411,-0.22873,-0.16052
20763,20924,c1cccc(c12)nc3c(n2)c(N)ccc3N,HZROQHQHUDWHFG-UHFFFAOYSA-N,-2.774,391.34255,-88.49707,669.45358,7.33805,-2078.02237,-0.23999,-0.17357,-2078.10585,-0.24761,-0.17676,4314.588075998,-792.14618,-0.16138,-0.09963
20764,20925,Oc1c(O)cc(O)c(c12)nc3c(n2)c(O)ccc3,HZZFGPGJGCLAKH-UHFFFAOYSA-N,-2.973,270.95844,-40.22398,489.12763,5.85816,-1136.10532,-0.23634,-0.17488,-1136.1416,-0.24264,-0.16558,1780.692102371,-868.38338,-0.21781,-0.13999
20765,20926,c1cc(F)cc(c12)nc3c(n2)cccc3,IAGQFKKPPASHTB-UHFFFAOYSA-N,-3.737,215.41609,-21.10754,403.41894,5.15477,-796.40962,-0.18413,-0.13644,-796.42963,-0.18962,-0.13746,1131.754365087,-1512.87714,-0.22741,-0.16377
20766,20927,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IDJLGRANHBNJRG-UHFFFAOYSA-N,-0.605,227.99275,-12.34402,426.49271,5.34413,-967.52655,-0.21818,-0.14499,-967.53532,-0.21889,-0.14715,1243.850811025,-681.53513,-0.16958,-0.113
20767,20928,c1c(O)c(O)cc(c12)nc3c(n2)cc(O)cc3,IDKBBGJMQPTZSX-UHFFFAOYSA-N,-3.158,216.18748,-20.11248,407.00743,5.18422,-796.40716,-0.17876,-0.12894,-796.42611,-0.18622,-0.13383,1125.428047944,-1066.67581,-0.22564,-0.14749
20768,20929,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IHKMOFUUXUJRHO-UHFFFAOYSA-N,-0.775,216.97435,-27.25256,411.41843,5.22042,-796.40248,-0.18457,-0.1226,-796.42973,-0.19335,-0.13129,1106.999860053,-1817.76572,-0.25907,-0.18268
20769,20930,c1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)cc(c3)O,IIEDNOSHHRESBF-UHFFFAOYSA-N,-3.03,221.29428,-24.77459,415.53805,5.25422,-871.56841,-0.18349,-0.12665,-871.59268,-0.18886,-0.13171,1241.345397722,-1021.8827,-0.18341,-0.11579
20770,20931,O=C(O)c(c1)ccc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,IIJPAAKBXYXUSB-UHFFFAOYSA-N,-3.172,227.33609,-21.33604,429.20758,5.36641,-759.3215,-0.22043,-0.138,-759.33832,-0.22528,-0.14595,1056.999335002,-1512.8731,-0.231,-0.16203
20771,20932,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3,IJNMHDWWKKTOFR-UHFFFAOYSA-N,-4.621,424.59774,-44.76606,753.83304,8.03054,-4311.39514,-0.29255,-0.226,-4311.44092,-0.2756,-0.20058,6344.38722519,-759.31203,-0.212,-0.13364
20772,20933,c1c(N)ccc(c12)nc3c(n2)cc(N)c(N)c3N,IMLCWRNXWWXNLY-UHFFFAOYSA-N,-3.726,230.73569,-30.98269,431.863,5.3882,-736.84296,-0.16239,-0.09656,-736.87596,-0.17775,-0.11406,1100.525456533,-871.56912,-0.18653,-0.12464
20773,20934,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)ccc3C(=O)O,IPOJWVUOMBKZAN-UHFFFAOYSA-N,-2.719,277.03334,-40.40835,507.64404,6.01012,-1136.10398,-0.23403,-0.15451,-1136.13969,-0.23719,-0.15863,1737.2215401,-1701.25022,-0.22769,-0.16315
20774,20935,O=C(O)c(c1)cc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,IRNRYBMGNCNQDQ-UHFFFAOYSA-N,-2.737,227.37051,-36.5167,426.94845,5.34787,-946.7107,-0.17121,-0.11515,-946.75104,-0.18262,-0.12624,1368.829822547,-967.53306,-0.21945,-0.14359
20775,20936,c1ccc(N)c(c12)nc3c(n2)cc(N)c(N)c3N,ISIZMAVLCDIVBX-UHFFFAOYSA-N,-3.75,222.03845,-31.5939,418.09172,5.27518,-871.56376,-0.1827,-0.11642,-871.59611,-0.19275,-0.12617,1227.78932947,-1136.0976,-0.2215,-0.15131
20776,20937,c1c(F)cc(F)c(c12)nc3c(n2)c(F)ccc3,ITIBFWYLUGPIPS-UHFFFAOYSA-N,-3.853,241.30566,-12.04326,444.32682,5.49049,-1165.82519,-0.22395,-0.1541,-1165.83335,-0.22112,-0.15202,1505.142965662,-4311.3927,-0.2913,-0.22364
20777,20938,O=C(O)c(c1)cc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,IUOCCGCBIYQOGA-UHFFFAOYSA-N,-3.071,230.62413,-34.11512,425.07081,5.33246,-1021.88535,-0.1777,-0.13207,-1021.92106,-0.17997,-0.13197,1519.782544246,-721.25299,-0.19526,-0.13226
20778,20939,c1cccc(c12)nc3c(n2)ccc(N)c3N,IYQHCPGJNZBANF-UHFFFAOYSA-N,-2.986,229.47184,-23.7335,427.76459,5.35456,-736.83945,-0.15063,-0.10675,-736.86208,-0.16135,-0.12009,1121.624629108,-1066.68199,-0.22208,-0.14943
20779,20940,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3,IZWHPDBRWVKAMU-UHFFFAOYSA-N,-4.7,419.06845,-39.23187,712.00461,7.68726,-4311.41713,-0.28887,-0.22446,-4311.45564,-0.2687,-0.19953,6425.483683203,-1701.25773,-0.23744,-0.16717
20780,20941,OS(=O)(=O)c1cccc(c12)nc3c(n2)cccc3S(=O)(=O)O,JABHQZUTBZQANH-UHFFFAOYSA-N,-1.715,227.72069,-12.07115,427.04729,5.34868,-967.52688,-0.22046,-0.1443,-967.53514,-0.22083,-0.14589,1231.157440291,-946.72655,-0.17833,-0.12822
20781,20942,Oc1c(O)c(O)cc(c12)nc3c(n2)c(O)c(O)c(c3)O,JAPNJRMUNGFOMI-UHFFFAOYSA-N,-3.024,362.4863,-39.68424,614.79484,6.88948,-3064.60023,-0.28134,-0.20454,-3064.63971,-0.26418,-0.18148,4002.969115197,-1701.2702,-0.25066,-0.19392
20782,20943,c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,JFZFVMGQHWWRJP-UHFFFAOYSA-N,-3.04,229.77149,-28.89255,429.8085,5.37134,-736.83947,-0.15925,-0.10351,-736.86913,-0.17149,-0.11955,1104.281910051,-1324.49536,-0.23738,-0.17259
20783,20944,c1cccc(c12)nc3c(n2)cccc3C(=O)O,JGCSKOVQDXEQHI-UHFFFAOYSA-N,-3.336,253.31225,-31.92121,461.73647,5.63336,-947.70087,-0.21233,-0.14094,-947.73067,-0.22617,-0.14733,1420.620604258,-1066.68146,-0.22392,-0.1477
20784,20945,c1c(O)cc(O)c(c12)nc3c(n2)c(O)c(O)cc3,JKJMLKHKMYJHOY-UHFFFAOYSA-N,-3.0,221.2139,-11.90115,417.70759,5.27203,-868.37511,-0.21612,-0.13983,-868.38335,-0.21905,-0.14408,1117.805720229,-967.53092,-0.2248,-0.14274
20785,20946,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,JLJVWZVWQITAKA-UHFFFAOYSA-N,-2.24,240.90465,-11.24336,447.92205,5.51999,-1165.82468,-0.22607,-0.15256,-1165.83165,-0.22297,-0.1503,1496.346715485,-3064.59094,-0.26285,-0.19286
20786,20947,Fc1ccc(F)c(c12)nc3c(n2)cc(F)c(F)c3,JMKSMXWTZJGDRE-UHFFFAOYSA-N,-4.331,221.69715,-30.0219,415.84196,5.25672,-871.56515,-0.17355,-0.12367,-871.59639,-0.18632,-0.1288,1236.530681258,-902.75158,-0.14753,-0.09516
20787,20948,O=C(O)c(c1)ccc(c12)nc3c(n2)c(C(=O)O)ccc3C(=O)O,JOJPCXBICVHLSN-UHFFFAOYSA-N,-2.965,386.28417,-36.74396,620.891,6.93951,-3687.9751,-0.27949,-0.2096,-3688.01249,-0.26395,-0.19155,5340.862867273,-3688.00277,-0.28193,-0.2126
20788,20949,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,JONJVEHFUOJVKN-UHFFFAOYSA-N,-0.617,221.66537,-30.42408,415.80664,5.25643,-871.56806,-0.18486,-0.12436,-871.59985,-0.19139,-0.13026,1233.933266682,-871.56326,-0.174,-0.12601
20789,20950,c1ccc(O)c(c12)nc3c(n2)c(O)ccc3,JOXNFMAXWAPITK-UHFFFAOYSA-N,-3.172,333.78487,-39.25407,583.12415,6.62957,-2441.17682,-0.27079,-0.19495,-2441.21641,-0.25394,-0.17397,2928.145200079,-1701.25405,-0.23457,-0.16568
20790,20951,Fc1cc(F)c(F)c(c12)nc3c(n2)cc(F)cc3F,JPAKNAPEVYMKRY-UHFFFAOYSA-N,-4.597,253.31459,-31.49558,466.78073,5.67476,-947.70997,-0.21994,-0.14495,-947.73766,-0.2313,-0.15102,1397.143611052,-4934.77831,-0.28783,-0.22326
20791,20952,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,JRSOQFYYTCAVTL-UHFFFAOYSA-N,-2.416,220.80033,-26.02328,411.73448,5.22301,-871.56755,-0.18043,-0.13307,-871.59324,-0.18644,-0.13482,1251.890326727,-1021.8719,-0.1687,-0.10964
20792,20953,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)cc(c3)O,JTULSDLLARCVGC-UHFFFAOYSA-N,-2.928,237.5399,-33.14545,438.16137,5.43989,-792.145,-0.15751,-0.10203,-792.17803,-0.16866,-0.11775,1239.830749471,-1324.48556,-0.22318,-0.15765
20793,20954,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,JXNXKLMKJPSUGG-UHFFFAOYSA-N,-2.462,321.16378,-29.43996,552.71769,6.38003,-2441.17203,-0.26066,-0.18803,-2441.20024,-0.24789,-0.17083,3012.494402787,-1136.10282,-0.22922,-0.1529
20794,20955,O=C(O)c(c1)ccc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,JYQBLJORQILVAE-UHFFFAOYSA-N,-2.991,216.70127,-27.06011,409.93606,5.20825,-796.40593,-0.18921,-0.11928,-796.43299,-0.19992,-0.1282,1109.617834059,-1324.48875,-0.23776,-0.15946
20795,20956,Fc1cc(F)c(F)c(c12)nc3c(n2)cc(F)c(F)c3,JYUUAJQALGLTFX-UHFFFAOYSA-N,-4.749,214.65276,-11.43839,407.78238,5.19058,-769.23025,-0.21969,-0.13345,-769.23747,-0.22287,-0.13923,983.685284208,-1136.09831,-0.21971,-0.15105
20796,20957,c1c(F)c(F)c(F)c(c12)nc3c(n2)ccc(F)c3,JZGQXIUALIENNR-UHFFFAOYSA-N,-4.402,221.95539,-30.53058,418.79923,5.28099,-871.56231,-0.18604,-0.11682,-871.5942,-0.1948,-0.12668,1230.417750366,-1324.48151,-0.22485,-0.15596
20797,20958,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,JZSAJYVDDDQCQZ-UHFFFAOYSA-N,-0.789,234.25889,-10.68503,438.26284,5.44072,-1066.68076,-0.22944,-0.14606,-1066.68687,-0.22704,-0.14531,1344.24257117,-3687.98998,-0.28234,-0.21365
20798,20959,Nc1c(N)ccc(c12)nc3c(n2)c(N)c(N)c(N)c3N,KAFOSOPWIQZRDA-UHFFFAOYSA-N,-4.066,295.53656,-50.47498,527.07897,6.16962,-1324.49518,-0.2374,-0.1735,-1324.54114,-0.24477,-0.16941,2199.915747932,-868.37701,-0.21683,-0.13988
20799,20960,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,KBHHYOFEPUKMOZ-UHFFFAOYSA-N,-0.788,221.43945,-12.13502,419.25522,5.28473,-868.38221,-0.21983,-0.1392,-868.39033,-0.22181,-0.14259,1101.476576964,-946.72588,-0.17972,-0.13652
20800,20961,Oc1cc(O)c(O)c(c12)nc3c(n2)cc(O)cc3,KEAXVOGONKTWFC-UHFFFAOYSA-N,-3.018,242.22013,-44.30547,445.00597,5.49606,-1172.18784,-0.16444,-0.11203,-1172.23602,-0.17422,-0.1217,1804.407844899,-967.53259,-0.22114,-0.14439
20801,20962,O=C(O)c1c(C(=O)O)ccc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,KFCXOHNOKJFNJU-UHFFFAOYSA-N,-2.437,413.61187,-39.85842,675.96739,7.39151,-4311.38899,-0.29268,-0.21906,-4311.42893,-0.27366,-0.19708,6390.058124157,-1136.10686,-0.22658,-0.15517
20802,20963,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,KFICFNXDFMUWED-UHFFFAOYSA-N,-0.765,240.89359,-10.69472,446.66733,5.5097,-1165.82381,-0.22727,-0.15248,-1165.83011,-0.22412,-0.15038,1498.861815906,-736.83664,-0.13481,-0.10162
20803,20964,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)cc(O)c(c3)O,KLGNGNMKXSRPFY-UHFFFAOYSA-N,-3.021,230.2558,-33.40801,434.01155,5.40583,-736.83886,-0.17002,-0.09619,-736.87436,-0.183,-0.11455,1091.622961092,-2078.02244,-0.24,-0.17356
20804,20965,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,KLIGCQYVTQZTSB-UHFFFAOYSA-N,-3.111,368.62576,-79.45854,629.76796,7.01236,-1889.64021,-0.23901,-0.17039,-1889.71529,-0.2463,-0.17263,3708.466720508,-1136.10571,-0.23635,-0.17488
20805,20966,c1cc(C(=O)O)cc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,KLJIFPXFUXNZLR-UHFFFAOYSA-N,-2.877,214.92407,-12.38647,409.32484,5.20323,-769.23256,-0.21597,-0.13495,-769.24121,-0.21973,-0.14098,987.081241435,-796.40964,-0.18413,-0.13646
20806,20967,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)c(c3)C(=O)O,KLZPHUNQVNCGDD-UHFFFAOYSA-N,-2.632,220.71066,-23.47125,415.50765,5.25397,-681.53805,-0.17005,-0.10694,-681.56115,-0.18092,-0.12172,993.490718482,-967.52661,-0.21817,-0.14498
20807,20968,O=C(O)c1cccc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,KPDDHSHINGKRRQ-UHFFFAOYSA-N,-3.026,264.00945,-41.67617,476.4183,5.75386,-958.05521,-0.14447,-0.08866,-958.09968,-0.15866,-0.10412,1640.610491538,-796.40718,-0.17875,-0.12894
20808,20969,O=C(O)c1cccc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,KRUJMGWVQWJHBU-UHFFFAOYSA-N,-3.235,231.03777,-33.39887,426.50431,5.34422,-1021.88545,-0.17482,-0.1244,-1021.92115,-0.18125,-0.12757,1509.239147517,-796.40251,-0.18456,-0.12259
20809,20970,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,KRVLDEXRLRZNHV-UHFFFAOYSA-N,-0.684,217.1455,-30.33019,412.78818,5.23166,-796.4028,-0.18975,-0.12093,-796.43422,-0.1999,-0.12991,1102.954948628,-871.56842,-0.1835,-0.12664
20810,20971,c1cc(F)c(F)c(c12)nc3c(n2)cccc3F,KRZZWPVEPUPBHZ-UHFFFAOYSA-N,-3.727,216.00467,-26.86334,406.76419,5.18222,-796.40678,-0.19235,-0.1282,-796.43369,-0.19842,-0.13362,1119.710968443,-759.3215,-0.22043,-0.13793
20811,20972,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)ccc3O,KSTCKHVKSUWDLT-UHFFFAOYSA-N,-2.801,277.27675,-41.58675,498.81052,5.93762,-1136.09746,-0.22246,-0.15157,-1136.13471,-0.23167,-0.15528,1795.499640905,-4311.39584,-0.29259,-0.22601
20812,20973,c1cc(F)c(F)c(c12)nc3c(n2)cc(F)cc3F,KSZIXDUVOCNMOD-UHFFFAOYSA-N,-4.393,425.67963,-45.05054,713.86958,7.70257,-4311.37767,-0.30106,-0.23266,-4311.42609,-0.27836,-0.20377,6277.921025191,-736.843,-0.16242,-0.09656
20813,20974,c1cc(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,KTOVSIIBUHZMBA-UHFFFAOYSA-N,-2.91,248.11093,-36.95963,453.17606,5.56311,-847.45113,-0.14305,-0.0934,-847.49068,-0.15932,-0.10952,1367.454810021,-1136.10434,-0.23406,-0.15455
20814,20975,c1c(N)ccc(c12)nc3c(n2)c(N)ccc3N,KTVHNJDBAJDMMM-UHFFFAOYSA-N,-3.411,211.6233,-22.51355,403.09184,5.15208,-721.24471,-0.19303,-0.1253,-721.2664,-0.2024,-0.13333,992.374882381,-946.71073,-0.17127,-0.11513
20815,20976,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,KUDHZKZLFTYISO-UHFFFAOYSA-N,-2.338,238.26093,-29.70792,437.6971,5.43608,-792.1464,-0.15017,-0.10349,-792.17637,-0.16232,-0.11705,1248.929976557,-871.56376,-0.18271,-0.11643
20816,20977,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)cccc3C(=O)O,KVLQUMWCJRTIMH-UHFFFAOYSA-N,-2.886,290.96094,-30.60594,519.78423,6.10975,-1817.76131,-0.25243,-0.17179,-1817.79017,-0.2403,-0.16142,2118.101946309,-1021.88734,-0.1825,-0.11588
20817,20978,Oc1ccc(O)c(c12)nc3c(n2)c(O)ccc3,KZDFJMNZYDSLQJ-UHFFFAOYSA-N,-3.405,226.41349,-29.03368,421.39165,5.30226,-946.72058,-0.17741,-0.12154,-946.75113,-0.18376,-0.12868,1388.450616369,-1165.82525,-0.22394,-0.15406
20818,20979,Fc1cc(F)c(F)c(c12)nc3c(n2)cccc3F,LCQPQKIWQQFDOB-UHFFFAOYSA-N,-4.168,269.51392,-41.10652,485.37983,5.8274,-1136.09896,-0.23235,-0.16401,-1136.13651,-0.23792,-0.16176,1837.692339406,-1021.88541,-0.1777,-0.13208
20819,20980,Oc1cc(O)c(O)c(c12)nc3c(n2)cccc3,LCXBQUNXSVXTBP-UHFFFAOYSA-N,-3.098,220.99603,-23.69002,414.61464,5.24665,-871.57039,-0.18854,-0.12363,-871.59435,-0.19422,-0.12921,1246.483123026,-736.83946,-0.15061,-0.10674
20820,20981,c1cc(O)c(O)c(c12)nc3c(n2)cc(O)cc3,LEAYKKKBMFWQIR-UHFFFAOYSA-N,-3.086,227.99728,-12.2521,424.9791,5.33171,-967.52664,-0.21851,-0.14492,-967.53534,-0.21914,-0.14706,1243.346586967,-4311.4174,-0.28885,-0.22443
20821,20982,c1cc(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3,LEQRELRTUXSGLJ-UHFFFAOYSA-N,-3.077,237.22482,-26.51302,438.25354,5.44065,-792.14328,-0.158,-0.10441,-792.16989,-0.16799,-0.11736,1250.040825095,-967.52693,-0.22049,-0.1443
20822,20983,c1cccc(c12)nc3c(n2)ccc(c3)C(=O)O,LFDLISNVRKBBAW-UHFFFAOYSA-N,-3.589,248.17585,-37.21419,454.38662,5.57305,-847.44987,-0.14061,-0.09507,-847.4886,-0.15551,-0.11143,1367.683472589,-3064.60025,-0.28134,-0.20453
20823,20984,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,LFJDVVIABURVMU-UHFFFAOYSA-N,-0.658,253.35588,-30.55611,471.24747,5.71142,-947.71929,-0.22961,-0.14873,-947.74447,-0.23253,-0.15399,1363.60387258,-736.83948,-0.15927,-0.10352
20824,20985,c1c(N)ccc(c12)nc3c(n2)cc(N)cc3N,LIXTUFZWRPWZKM-UHFFFAOYSA-N,-3.42,337.34648,-42.06213,595.41812,6.73046,-2441.17427,-0.26656,-0.18613,-2441.21604,-0.25208,-0.17098,2872.826166206,-947.70081,-0.2123,-0.14092
20825,20986,O=C(O)c(c1)ccc(c12)nc3c(n2)cc(C(=O)O)c(c3)C(=O)O,LJDPSLWSHKXWCT-UHFFFAOYSA-N,-2.949,312.47942,-27.67322,535.693,6.24031,-2441.17727,-0.25552,-0.18239,-2441.20324,-0.24901,-0.17013,3101.034968051,-868.37507,-0.21612,-0.13984
20826,20987,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)cc(O)cc3,LJIMFTPJESMSMP-UHFFFAOYSA-N,-3.073,222.24324,-34.91941,420.1036,5.29169,-871.56311,-0.18453,-0.11564,-871.59974,-0.19546,-0.12548,1223.389500893,-1165.82472,-0.22607,-0.15256
20827,20988,c1c(O)c(O)cc(c12)nc3c(n2)c(O)c(O)cc3,LLQGDYMXUAMFHO-UHFFFAOYSA-N,-3.051,227.10528,-35.3171,426.32425,5.34274,-946.7226,-0.18395,-0.11162,-946.76017,-0.19366,-0.12219,1353.555685568,-871.56517,-0.17355,-0.12369
20828,20989,c1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)c(c3)O,LPNPIKXSRLIFIH-UHFFFAOYSA-N,-3.04,323.50363,-59.83823,570.91984,6.52941,-1512.8706,-0.23303,-0.16221,-1512.92557,-0.23937,-0.16501,2683.157437275,-3687.97497,-0.27952,-0.20959
20829,20990,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3F,LQLZHWRSVUMADT-UHFFFAOYSA-N,-4.858,217.131,-30.30045,412.5589,5.22978,-796.40247,-0.18632,-0.12149,-796.43343,-0.19579,-0.13064,1103.373053125,-871.56811,-0.18486,-0.12438
20830,20991,Oc1c(O)cc(O)c(c12)nc3c(n2)c(O)c(O)cc3O,LQMCJFFXVKSEOD-UHFFFAOYSA-N,-2.989,256.03469,-40.22094,465.02535,5.66036,-902.75328,-0.14556,-0.09082,-902.79526,-0.15991,-0.1067,1503.611332,-2441.17688,-0.27082,-0.19501
20831,20992,c1cccc(c12)nc3c(n2)c(N)cc(N)c3N,LQOOLZIMKNUQBY-UHFFFAOYSA-N,-3.339,247.5166,-38.80419,457.09073,5.59524,-847.44835,-0.15603,-0.08911,-847.49031,-0.17173,-0.10747,1347.657873586,-947.70989,-0.21996,-0.14495
20832,20993,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,MEPWXAVFCPJKFJ-UHFFFAOYSA-N,-0.586,222.01652,-30.7906,419.63018,5.28781,-871.56175,-0.18662,-0.11701,-871.59426,-0.19498,-0.12666,1229.629630738,-871.56758,-0.18039,-0.1331
20833,20994,c1cc(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3,MFFHZFASXXSCPO-UHFFFAOYSA-N,-4.282,236.78131,-37.27292,437.5235,5.43465,-1097.03768,-0.17119,-0.11392,-1097.0784,-0.17931,-0.12217,1649.654925895,-792.14501,-0.1575,-0.10206
20834,20995,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,MFHMCWQXKFQMCP-UHFFFAOYSA-N,-0.963,253.31767,-30.51683,471.10875,5.71028,-947.71914,-0.22948,-0.14949,-947.74425,-0.23223,-0.15493,1362.418492513,-2441.17211,-0.26072,-0.18807
20835,20996,c1c(N)ccc(c12)nc3c(n2)ccc(N)c3N,MGBOELLXYMKWAK-UHFFFAOYSA-N,-3.439,274.18317,-41.8788,488.94707,5.85668,-1136.09312,-0.22152,-0.14893,-1136.13156,-0.23316,-0.15492,1829.847045309,-796.40594,-0.18921,-0.11928
20836,20997,O=C(O)c1cccc(c12)nc3c(n2)cccc3C(=O)O,MJALVONLCNWZHK-UHFFFAOYSA-N,-2.995,351.55325,-36.16524,592.76302,6.70867,-3064.55351,-0.27668,-0.20208,-3064.59098,-0.25435,-0.18389,4231.827122125,-769.23024,-0.21969,-0.13345
20837,20998,Fc1cc(F)c(F)c(c12)nc3c(n2)cccc3,MJRLJKYGTOEBDB-UHFFFAOYSA-N,-3.901,347.03523,-30.66727,576.83899,6.57799,-3064.61079,-0.27689,-0.20405,-3064.63987,-0.26175,-0.1812,4141.545988523,-871.56234,-0.18604,-0.11682
20838,20999,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3F,MJUKJIUCQYRJGE-UHFFFAOYSA-N,-5.103,220.89335,-23.44017,416.37244,5.26107,-681.53659,-0.16484,-0.10614,-681.55955,-0.17628,-0.12133,991.24483878,-1066.68079,-0.2294,-0.14602
20839,21000,Oc1ccc(O)c(c12)nc3c(n2)cc(O)c(c3)O,MKHILCZMQFFICB-UHFFFAOYSA-N,-3.086,300.59091,-50.68428,531.07126,6.20238,-1324.48987,-0.22775,-0.15878,-1324.53589,-0.23795,-0.16325,2205.970338382,-1324.495,-0.23742,-0.17349
20840,21001,OS(=O)(=O)c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,MLACMWAJSONURP-UHFFFAOYSA-N,-0.754,228.62122,-27.18825,424.39382,5.3269,-736.8415,-0.16355,-0.10757,-736.86815,-0.17293,-0.12185,1121.136199868,-868.38208,-0.21987,-0.13922
20841,21002,c1c(O)cc(O)c(c12)nc3c(n2)c(O)cc(c3)O,MMTJNETVBKGIMZ-UHFFFAOYSA-N,-3.089,234.51673,-12.10118,437.50335,5.43449,-1066.6761,-0.22211,-0.1491,-1066.68435,-0.22095,-0.14882,1366.377278649,-1172.18781,-0.16446,-0.11205
20842,21003,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,MPUKLBTZDUYOMZ-UHFFFAOYSA-N,-1.155,297.45902,-50.75943,529.23731,6.18733,-1324.47403,-0.22665,-0.15243,-1324.52087,-0.23334,-0.15741,2294.179507557,-4311.38953,-0.29275,-0.2191
20843,21004,c1cc(C(=O)O)cc(c12)nc3c(n2)cccc3C(=O)O,MQEHZPALNAWFGR-UHFFFAOYSA-N,-3.216,251.12457,-31.9775,456.01545,5.58641,-947.70153,-0.21583,-0.14178,-947.72995,-0.22725,-0.14697,1442.916996888,-1165.82383,-0.22725,-0.1524
20844,21005,Oc1ccc(O)c(c12)nc3c(n2)c(O)c(O)cc3,MRMJMVKNUMAUSE-UHFFFAOYSA-N,-3.049,247.30639,-10.84355,453.2748,5.56392,-1264.96647,-0.22773,-0.15743,-1264.97293,-0.22316,-0.15348,1646.75183203,-736.83892,-0.16996,-0.09614
20845,21006,c1cc(N)c(N)c(c12)nc3c(n2)ccc(N)c3N,MTWPZUFHOGPGMP-UHFFFAOYSA-N,-3.551,368.25636,-78.1965,618.18431,6.9173,-1889.64206,-0.23481,-0.1704,-1889.71593,-0.243,-0.17396,3738.504933819,-1889.64052,-0.23901,-0.17041
20846,21007,OS(=O)(=O)c1cccc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,MVTIRKOMTKAKDB-UHFFFAOYSA-N,-1.107,221.85251,-12.07022,421.15783,5.30034,-868.38814,-0.21993,-0.13961,-868.3961,-0.22158,-0.14298,1096.556806586,-769.23255,-0.21599,-0.13493
20847,21008,c1c(O)c(O)cc(c12)nc3c(n2)c(O)ccc3,MZUXGGOHABEYTB-UHFFFAOYSA-N,-3.09,382.16829,-36.78219,658.70129,7.24981,-3687.98388,-0.27667,-0.206,-3688.01973,-0.26289,-0.18762,5178.020915612,-681.53801,-0.17004,-0.10691
20848,21009,c1c(F)c(F)cc(c12)nc3c(n2)cccc3,NAEADOMHTCOJSO-UHFFFAOYSA-N,-3.978,279.38972,-40.30411,507.76265,6.01109,-1136.10666,-0.22644,-0.15441,-1136.14223,-0.2363,-0.15835,1742.287559271,-958.05527,-0.14446,-0.08865
20849,21010,Oc1c(O)c(O)cc(c12)nc3c(n2)cc(O)cc3,NBFVYCSIZRIFIA-UHFFFAOYSA-N,-2.968,221.19452,-12.34948,418.11189,5.27535,-868.37756,-0.21719,-0.13987,-868.38637,-0.21937,-0.14406,1113.383409702,-1021.88549,-0.17479,-0.1244
20850,21011,c1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)c(F)c3,NBHXXBBRUWZDOW-UHFFFAOYSA-N,-4.86,246.93763,-34.79758,454.30191,5.57235,-847.4502,-0.15226,-0.09495,-847.48688,-0.16586,-0.11099,1361.801097017,-796.40286,-0.18975,-0.1209
20851,21012,c1cc(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,NHBKCMNNCIRQET-UHFFFAOYSA-N,-3.007,219.79974,-22.92063,409.64688,5.20588,-681.53729,-0.16815,-0.10956,-681.55785,-0.17702,-0.12302,1006.017359527,-796.40683,-0.19234,-0.12822
20852,21013,c1cc(F)c(F)c(c12)nc3c(n2)ccc(F)c3,NJKBCCMVMJDLHT-UHFFFAOYSA-N,-3.886,244.37393,-20.2561,446.72246,5.51015,-1194.34712,-0.23729,-0.1566,-1194.36483,-0.23171,-0.15144,1407.052754242,-1136.09798,-0.22255,-0.15161
20853,21014,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)c(O)c3O,NKBDYGHJGZHSRI-UHFFFAOYSA-N,-2.77,210.85294,-15.92143,399.62336,5.12362,-626.23158,-0.1765,-0.11698,-626.24455,-0.18377,-0.12911,887.026032614,-4311.378,-0.3011,-0.23274
20854,21015,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,NLCCYFPDPMQTSV-UHFFFAOYSA-N,-0.525,247.39833,-40.41155,453.71105,5.5675,-847.4501,-0.15225,-0.09094,-847.49294,-0.16719,-0.10868,1359.774284674,-847.45118,-0.14301,-0.09342
20855,21016,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3,NOJDXFJEMCFZHH-UHFFFAOYSA-N,-5.081,355.19078,-34.91353,604.02256,6.80108,-3064.58831,-0.27554,-0.20407,-3064.62337,-0.25849,-0.18284,4088.228908275,-721.24474,-0.19298,-0.12529
20856,21017,c1c(N)ccc(c12)nc3c(n2)cc(N)c(c3)N,NPSHKYRLDHUWLW-UHFFFAOYSA-N,-3.508,234.81554,-12.77514,433.8333,5.40437,-1066.67673,-0.21963,-0.1502,-1066.686,-0.21839,-0.1502,1375.387770939,-792.14645,-0.15019,-0.10346
20857,21018,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,NUXUBUUKUAXCSI-UHFFFAOYSA-N,-2.359,206.88697,-21.07232,397.047,5.10247,-646.08002,-0.20131,-0.12154,-646.09922,-0.21072,-0.13333,874.637668655,-1817.76119,-0.25244,-0.1718
20858,21019,c1ccc(F)c(c12)nc3c(n2)cc(F)cc3,OABIOMSNAZUBNA-UHFFFAOYSA-N,-3.815,298.1587,-51.17612,521.06618,6.12027,-1324.48587,-0.23085,-0.15666,-1324.53316,-0.23754,-0.16198,2243.937161466,-946.72057,-0.1774,-0.12153
20859,21020,c1cccc(c12)nc3c(n2)cc(N)cc3N,OCEXLMJDNCJTGJ-UHFFFAOYSA-N,-2.98,277.12122,-41.40241,493.13459,5.89104,-1136.08893,-0.2166,-0.14848,-1136.12744,-0.22655,-0.1527,1818.409388628,-1136.09939,-0.23249,-0.16398
20860,21021,Nc1c(N)c(N)cc(c12)nc3c(n2)c(N)c(N)c(N)c3N,OEICWHQQSJBKAQ-UHFFFAOYSA-N,-4.18,240.09377,-33.43092,444.19179,5.48938,-792.14973,-0.14968,-0.09302,-792.18533,-0.16467,-0.11118,1228.910868353,-871.57041,-0.18854,-0.12361
20861,21022,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)c(O)c(c3)O,OGDMLCKPGGAGEA-UHFFFAOYSA-N,-3.167,239.13805,-39.08009,445.66601,5.50148,-792.14336,-0.16962,-0.08963,-792.18511,-0.1839,-0.10928,1209.273409432,-967.52671,-0.21852,-0.14494
20862,21023,c1c(O)cc(O)c(c12)nc3c(n2)cc(O)cc3,OILKPZNBFXMOLG-UHFFFAOYSA-N,-3.269,302.49384,-50.04683,539.17122,6.26886,-1324.49002,-0.22893,-0.15857,-1324.53597,-0.238,-0.16276,2193.197847001,-792.14328,-0.15802,-0.10441
20863,21024,Oc1cc(O)cc(c12)nc3c(n2)c(O)ccc3,OIMGDJJLMHNJBC-UHFFFAOYSA-N,-3.287,211.34727,-19.99481,403.39879,5.1546,-626.22912,-0.18788,-0.1134,-626.24815,-0.19563,-0.12757,874.300661354,-847.4499,-0.14061,-0.09509
20864,21025,c1ccc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,OJCVKWJJYVQVLR-UHFFFAOYSA-N,-3.009,228.10741,-12.03896,430.31885,5.37553,-967.53312,-0.22213,-0.14411,-967.54118,-0.22217,-0.14578,1227.234435236,-947.71909,-0.22959,-0.14863
20865,21026,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,OLEJPTITUKEYNV-UHFFFAOYSA-N,-0.532,221.39806,-31.75678,414.93006,5.24923,-871.56409,-0.18495,-0.12541,-871.59654,-0.19082,-0.1316,1239.011990955,-2441.17435,-0.26655,-0.18613
20866,21027,Nc1cc(N)cc(c12)nc3c(n2)c(N)cc(N)c3N,OLFHQBGSFPWRBD-UHFFFAOYSA-N,-4.094,221.31194,-24.15979,414.37568,5.24469,-871.56007,-0.17568,-0.12398,-871.58559,-0.18451,-0.13002,1255.304234328,-2441.1774,-0.25549,-0.1824
20867,21028,c1cc(O)cc(c12)nc3c(n2)c(O)ccc3,OMRMYNFKUTXJCI-UHFFFAOYSA-N,-3.158,211.52767,-21.77661,403.21499,5.15309,-721.24575,-0.19313,-0.12459,-721.26643,-0.2016,-0.13305,995.534080676,-871.56315,-0.18451,-0.11566
20868,21029,Nc1cccc(c12)nc3c(n2)c(N)cc(N)c3N,ONTOMHXTCGDJNR-UHFFFAOYSA-N,-3.725,318.44603,-59.57782,557.27197,6.4174,-1512.88886,-0.24924,-0.19278,-1512.94489,-0.25401,-0.17982,2647.549078863,-946.72261,-0.1839,-0.1116
20869,21030,c1cccc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,OOJRZKWSGBAFLS-UHFFFAOYSA-N,-1.308,240.49669,-10.32128,447.87886,5.51964,-1165.82445,-0.23067,-0.15081,-1165.83014,-0.22688,-0.14852,1486.591232039,-1512.87067,-0.23297,-0.16222
20870,21031,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)ccc3,OPSMLLJCHNNEKS-UHFFFAOYSA-N,-2.928,256.23505,-41.26567,462.45247,5.63924,-902.75094,-0.13753,-0.09694,-902.79262,-0.15115,-0.11151,1511.113043614,-796.40253,-0.18631,-0.12148
20871,21032,c1cccc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,OTECABRPUQUJNQ-UHFFFAOYSA-N,-2.913,226.92344,-33.35239,423.85351,5.32247,-946.72404,-0.17176,-0.12001,-946.75929,-0.18218,-0.12608,1361.853543086,-902.75324,-0.14557,-0.09083
20872,21033,c1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)ccc3,OUFLQCZCGYMZNG-UHFFFAOYSA-N,-2.974,292.31952,-50.3034,515.6102,6.07549,-1324.49535,-0.24596,-0.1856,-1324.54271,-0.24883,-0.17283,2243.141076148,-847.44845,-0.15603,-0.08903
20873,21034,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)ccc3,OVDYDUYAJODIDH-UHFFFAOYSA-N,-4.17,240.59964,-10.29469,445.8606,5.50308,-1165.82415,-0.23062,-0.15079,-1165.82985,-0.22683,-0.14844,1488.888740958,-871.56178,-0.18661,-0.11699
20874,21035,c1cccc(c12)nc3c(n2)c(N)c(N)c(N)c3N,OXKGDABVXYLLDJ-UHFFFAOYSA-N,-3.54,323.1897,-30.06235,564.52723,6.47695,-2441.18558,-0.26693,-0.18779,-2441.21403,-0.25222,-0.17036,2976.498354941,-1097.03767,-0.1712,-0.11389
20875,21036,c1c(N)cc(N)c(c12)nc3c(n2)c(N)cc(N)c3N,OZGIRKZCXLLSHM-UHFFFAOYSA-N,-4.088,255.34488,-42.65668,464.8106,5.65859,-902.7523,-0.15214,-0.08862,-902.79748,-0.16655,-0.10616,1492.851394385,-947.71897,-0.22947,-0.14948
20876,21037,c1cc(C(=O)O)cc(c12)nc3c(n2)ccc(c3)C(=O)O,OZHSVWBXNFKXJI-UHFFFAOYSA-N,-3.236,228.03848,-12.80973,426.8353,5.34694,-967.52757,-0.21768,-0.14514,-967.53695,-0.21823,-0.14711,1240.636681847,-1136.09364,-0.22154,-0.14892
20877,21038,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,OZVSEUKDNPBNBK-UHFFFAOYSA-N,-1.111,422.96397,-39.00687,702.68791,7.6108,-4311.41349,-0.28349,-0.22159,-4311.45253,-0.26676,-0.19952,6393.059917696,-3064.55365,-0.27669,-0.2021
20878,21039,c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,PCTYEIMSMFSEOX-UHFFFAOYSA-N,-1.115,228.5608,-26.23763,427.8278,5.35508,-736.84023,-0.16948,-0.10461,-736.8669,-0.17908,-0.11931,1115.361906127,-3064.61043,-0.27687,-0.20404
20879,21040,c1c(O)c(O)cc(c12)nc3c(n2)c(O)cc(c3)O,PGTVELGAOVAWOD-UHFFFAOYSA-N,-3.054,401.5009,-44.53126,673.42773,7.37067,-3688.00042,-0.28482,-0.21447,-3688.0456,-0.26768,-0.19177,5071.38665061,-681.53645,-0.16483,-0.10614
20880,21041,c1c(O)c(O)c(O)c(c12)nc3c(n2)cc(O)c(c3)O,PIKVBUYMBWEVJQ-UHFFFAOYSA-N,-2.955,273.00829,-22.21114,479.8418,5.78195,-1817.7743,-0.24861,-0.16823,-1817.79387,-0.24371,-0.15899,2246.604067261,-1324.48968,-0.22769,-0.15873
20881,21042,O=C(O)c(c1)ccc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,PIUGVSVYMPFWDF-UHFFFAOYSA-N,-3.039,234.41011,-11.93957,436.09156,5.4229,-1066.67637,-0.22193,-0.14848,-1066.68443,-0.22041,-0.14849,1367.251851667,-736.84154,-0.16351,-0.10759
20882,21043,Oc1cc(O)cc(c12)nc3c(n2)cc(O)cc3,PKZQOZGYCWBCDV-UHFFFAOYSA-N,-3.274,206.00255,-13.76584,393.07618,5.06988,-646.08779,-0.19749,-0.12884,-646.09859,-0.2055,-0.13636,888.452340468,-1066.67615,-0.22207,-0.1491
20883,21044,Nc1cc(N)cc(c12)nc3c(n2)c(N)c(N)c(N)c3N,PNODIEAASZORNV-UHFFFAOYSA-N,-4.069,220.92237,-11.04676,416.79126,5.26451,-868.3744,-0.22086,-0.13824,-868.38129,-0.22276,-0.14239,1112.502104183,-1324.47388,-0.22667,-0.15245
20884,21045,c1c(N)c(N)cc(c12)nc3c(n2)cc(N)c(N)c3N,POKJTWZKGUCXST-UHFFFAOYSA-N,-3.972,255.84357,-39.28059,466.55622,5.67292,-902.75383,-0.15087,-0.08826,-902.79603,-0.16565,-0.10533,1490.639824129,-947.70145,-0.21586,-0.14179
20885,21046,c1c(O)c(O)c(O)c(c12)nc3c(n2)cc(O)cc3,PRLUQENROXYVMS-UHFFFAOYSA-N,-2.977,228.50646,-11.93305,432.65268,5.39468,-967.53884,-0.22185,-0.14457,-967.54669,-0.22168,-0.14613,1222.962816218,-1264.96652,-0.22775,-0.15728
20886,21047,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)c(c3)O,PUEJYDPKLFNIHZ-UHFFFAOYSA-N,-2.984,234.58509,-11.06001,436.60144,5.42709,-1066.68159,-0.22673,-0.14754,-1066.68825,-0.22463,-0.14715,1354.883685297,-1889.64237,-0.23477,-0.17038
20887,21048,O=C(O)c(c1)ccc(c12)nc3c(n2)ccc(c3)C(=O)O,PVOLOPUMLZLTOL-UHFFFAOYSA-N,-3.244,228.13309,-12.03562,429.64749,5.37002,-967.53181,-0.22048,-0.14421,-967.53994,-0.22113,-0.14572,1228.60710672,-868.38793,-0.2199,-0.13957
20888,21049,c1ccc(C(=O)O)c(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,PWRCJDLNKHTMTQ-UHFFFAOYSA-N,-2.957,248.38769,-36.75695,456.57427,5.591,-847.44755,-0.13765,-0.09072,-847.48611,-0.15459,-0.1077,1355.923148069,-3687.98355,-0.27668,-0.20603
20889,21050,c1cccc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,PZHACNSTFCERIA-UHFFFAOYSA-N,-0.865,429.43612,-46.74411,692.25044,7.52514,-4311.3792,-0.27273,-0.21112,-4311.4263,-0.26044,-0.1941,6395.373967586,-1136.107,-0.22649,-0.15441
20890,21051,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,QAXYKHISYPRIAX-UHFFFAOYSA-N,-0.602,230.72214,-34.66916,424.60013,5.32859,-1021.88415,-0.17571,-0.13333,-1021.92027,-0.178,-0.13302,1519.233434661,-868.37743,-0.21722,-0.13989
20891,21052,c1cc(N)cc(c12)nc3c(n2)cccc3N,QBEMJYYNZVQJCQ-UHFFFAOYSA-N,-3.013,300.16997,-50.71457,539.06572,6.26799,-1324.48711,-0.23296,-0.1585,-1324.53377,-0.23913,-0.16233,2177.869754583,-847.45026,-0.15223,-0.09489
20892,21053,O=C(O)c(c1)cc(C(=O)O)c(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,QFAKZRQHQALTMU-UHFFFAOYSA-N,-3.127,214.67543,-12.65223,409.03959,5.20089,-769.22779,-0.21337,-0.13554,-769.23725,-0.21746,-0.14214,999.002942616,-681.53718,-0.16815,-0.10956
20893,21054,c1ccc(N)c(c12)nc3c(n2)ccc(N)c3N,QFGWIJOXBUUGTR-UHFFFAOYSA-N,-3.429,326.43853,-60.01977,572.22758,6.54014,-1512.87776,-0.23072,-0.16432,-1512.93296,-0.23735,-0.16642,2653.652416687,-1194.3472,-0.23731,-0.15661
20894,21055,Fc1cc(F)c(F)c(c12)nc3c(n2)ccc(F)c3F,QFRVFXGEQWTXKA-UHFFFAOYSA-N,-4.574,253.37588,-31.11944,466.38871,5.67154,-947.70944,-0.21944,-0.14471,-947.73678,-0.2298,-0.15116,1408.765450687,-626.23158,-0.1765,-0.11698
20895,21056,c1cccc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,QGUGTOWAUFGDNZ-UHFFFAOYSA-N,-2.841,369.85874,-40.38534,638.94993,7.08772,-3064.59642,-0.28061,-0.20127,-3064.63623,-0.26312,-0.1802,3839.46245709,-847.45019,-0.15224,-0.09095
20896,21057,c1ccc(C(=O)O)c(c12)nc3c(n2)cccc3C(=O)O,QHFMHXVKCZSUMG-UHFFFAOYSA-N,-3.002,323.75221,-60.17867,574.02975,6.55493,-1512.87306,-0.23618,-0.16329,-1512.92901,-0.24281,-0.16561,2619.051856586,-3064.58836,-0.27547,-0.20405
20897,21058,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3F,QIIUZOUJDWGHIU-UHFFFAOYSA-N,-4.78,299.96642,-50.95915,524.80714,6.15097,-1324.48111,-0.22149,-0.15489,-1324.52894,-0.23249,-0.16018,2249.036562853,-1066.6768,-0.21962,-0.15016
20898,21059,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,QKJYVYJUHSBQLF-UHFFFAOYSA-N,-2.351,215.18917,-12.15848,409.64216,5.20584,-769.23701,-0.21845,-0.13467,-769.24492,-0.2218,-0.13983,974.905099574,-646.08004,-0.20132,-0.12161
20899,21060,c1c(F)cc(F)c(c12)nc3c(n2)ccc(F)c3,QKQUZKDGPXUKBT-UHFFFAOYSA-N,-4.092,214.91369,-11.86891,409.10883,5.20146,-769.23146,-0.21656,-0.13486,-769.23946,-0.22042,-0.14112,990.095047114,-1324.48555,-0.23086,-0.15661
20900,21061,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,QKUBBDQYXZMIEU-UHFFFAOYSA-N,-0.638,256.00389,-40.84671,464.36023,5.6549,-902.75247,-0.14032,-0.0923,-902.79512,-0.15613,-0.10792,1500.934115532,-1136.08947,-0.21667,-0.14854
20901,21062,O=C(O)c(c1)ccc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,QLTMYJXDSAPFQL-UHFFFAOYSA-N,-2.908,234.49829,-11.14238,439.91092,5.45425,-1066.68177,-0.22646,-0.14764,-1066.68856,-0.22444,-0.14731,1353.092924809,-792.14977,-0.14967,-0.093
20902,21063,c1cc(F)c(F)c(c12)nc3c(n2)c(F)ccc3,QOENVAADEMEQDW-UHFFFAOYSA-N,-3.754,391.85992,-41.16823,661.20254,7.27034,-3687.98223,-0.29496,-0.22387,-3688.02546,-0.2712,-0.19622,5081.431752857,-792.14349,-0.16962,-0.08963
20903,21064,Nc1c(N)ccc(c12)nc3c(n2)cc(N)c(N)c3N,QQJLOHRHDRVSQL-UHFFFAOYSA-N,-4.025,366.0073,-37.89172,624.81284,6.9717,-3064.5977,-0.2828,-0.20825,-3064.63563,-0.26353,-0.18224,3922.687290832,-1324.4898,-0.22894,-0.15853
20904,21065,c1ccc(N)c(c12)nc3c(n2)cccc3N,QWENODQIHKWVQV-UHFFFAOYSA-N,-2.753,367.75696,-39.9072,627.21697,6.99143,-3064.58248,-0.2719,-0.20063,-3064.62248,-0.25579,-0.17994,3904.038037712,-626.22912,-0.18797,-0.1134
20905,21066,c1cccc(c12)nc3c(n2)cccc3S(=O)(=O)O,QWFWWDPVTISWMX-UHFFFAOYSA-N,-2.813,226.24159,-32.60743,420.05434,5.29129,-946.72571,-0.17705,-0.12877,-946.75998,-0.18216,-0.13159,1374.048941791,-967.53313,-0.22212,-0.14409
20906,21067,c1cccc(c12)nc3c(n2)cccc3N,QWUFXJHVFNRNCU-UHFFFAOYSA-N,-3.115,236.49246,-39.5949,433.6094,5.40253,-1097.03559,-0.16942,-0.12246,-1097.07834,-0.17639,-0.12712,1660.175986603,-871.56414,-0.18495,-0.1254
20907,21068,c1c(N)cc(N)c(c12)nc3c(n2)cc(N)c(N)c3N,QXHNQHSFDJNFFE-UHFFFAOYSA-N,-4.018,240.90656,-11.18415,445.56626,5.50066,-1165.82476,-0.22631,-0.15249,-1165.83166,-0.22314,-0.15023,1495.862064975,-871.56002,-0.17564,-0.12399
20908,21069,c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,RAWOZHXLLYEOOI-UHFFFAOYSA-N,-1.084,212.05626,-25.53091,403.66521,5.15679,-721.24099,-0.20017,-0.1158,-721.26585,-0.21027,-0.12836,986.93721116,-721.24578,-0.19312,-0.12463
20909,21070,Fc1cc(F)c(F)c(c12)nc3c(n2)c(F)ccc3F,RBGSCVHVDDNAQK-UHFFFAOYSA-N,-4.468,214.74942,-12.60978,408.26248,5.19452,-769.22639,-0.21174,-0.13567,-769.23585,-0.21646,-0.14217,1000.218381934,-1512.88894,-0.24933,-0.19281
20910,21071,c1cc(O)cc(c12)nc3c(n2)cccc3,RETSEGNZNUBJRB-UHFFFAOYSA-N,-3.259,346.67654,-69.69104,588.77236,6.67592,-1701.26043,-0.22908,-0.16715,-1701.32596,-0.23849,-0.17164,3186.021982667,-1165.82448,-0.23065,-0.15079
20911,21072,c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,RFXPWXYIEPKNHI-UHFFFAOYSA-N,-2.879,305.22793,-50.28045,545.47881,6.32062,-1324.49452,-0.22597,-0.16039,-1324.54033,-0.23531,-0.16379,2159.497141525,-902.75077,-0.13753,-0.09694
20912,21073,O=C(O)c1cccc(c12)nc3c(n2)c(C(=O)O)ccc3C(=O)O,RGAMRBTVGROZTO-UHFFFAOYSA-N,-2.986,430.09663,-45.2756,697.36403,7.56711,-4311.3839,-0.29647,-0.22464,-4311.43146,-0.27805,-0.19947,6310.679736223,-946.72406,-0.17178,-0.12
20913,21074,Nc1cc(N)cc(c12)nc3c(n2)cc(N)cc3N,RGPJPZDZEBVYLX-UHFFFAOYSA-N,-3.613,210.96662,-16.66333,399.17132,5.11991,-721.24771,-0.18062,-0.13312,-721.26234,-0.19026,-0.13694,1006.750762907,-1324.49506,-0.24606,-0.1856
20914,21075,c1c(N)c(N)cc(c12)nc3c(n2)cc(N)c(c3)N,RHMUOJFWSURTRJ-UHFFFAOYSA-N,-3.326,299.62413,-50.83856,534.56565,6.23106,-1324.48565,-0.2311,-0.15797,-1324.53247,-0.2367,-0.16228,2209.121772638,-1165.82417,-0.23063,-0.15071
20915,21076,c1cc(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,RHOUWFDUTHUENW-UHFFFAOYSA-N,-3.165,214.50231,-12.00468,407.1186,5.18513,-769.22536,-0.21538,-0.13478,-769.23358,-0.21963,-0.14092,994.827710321,-2441.18562,-0.26692,-0.18776
20916,21077,c1cccc(c12)nc3c(n2)ccc(c3)N,RHQTYDDJBYBCQV-UHFFFAOYSA-N,-3.055,247.32119,-34.9108,452.0759,5.55408,-847.44919,-0.14328,-0.09603,-847.48416,-0.15644,-0.11133,1372.512262269,-902.75217,-0.15214,-0.08859
20917,21078,c1cc(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3,RKZQLMXTOVLGOP-UHFFFAOYSA-N,-4.301,221.84366,-11.98217,421.4498,5.30274,-868.38846,-0.2215,-0.13922,-868.39632,-0.22298,-0.14275,1096.260280177,-967.52761,-0.21769,-0.14512
20918,21079,Oc1cc(O)cc(c12)nc3c(n2)c(O)c(O)cc3,RNXMMZCBLJLSGI-UHFFFAOYSA-N,-3.037,238.62179,-33.51519,443.9296,5.48723,-792.14426,-0.16041,-0.09539,-792.17996,-0.17409,-0.11284,1226.093040682,-4311.41431,-0.28349,-0.22156
20919,21080,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)cccc3,RPDHSFKYZMTHHU-UHFFFAOYSA-N,-2.984,225.82693,-29.7219,418.43055,5.27796,-946.72679,-0.17722,-0.1278,-946.7581,-0.18516,-0.13022,1379.806176718,-736.84028,-0.1695,-0.1046
20920,21081,c1c(O)cc(O)c(c12)nc3c(n2)cccc3,RSGCOGXEEDICHO-UHFFFAOYSA-N,-3.117,360.07666,-37.75778,615.48502,6.89515,-3064.56664,-0.25872,-0.18831,-3064.60335,-0.25115,-0.17617,3957.960209174,-3688.00029,-0.28504,-0.21456
20921,21082,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,RUQIDRJHBLNQQO-UHFFFAOYSA-N,-3.01,216.37577,-22.41576,409.76554,5.20685,-796.40556,-0.19151,-0.12014,-796.42746,-0.19847,-0.12936,1119.00875145,-1817.77401,-0.24862,-0.16824
20922,21083,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)c(F)c3,RXNAFQDQYQSMMY-UHFFFAOYSA-N,-5.051,239.22628,-32.9213,440.05973,5.45547,-792.14658,-0.14358,-0.10009,-792.18031,-0.15989,-0.11528,1242.48390246,-1066.67641,-0.22201,-0.14841
20923,21084,Nc1c(N)cc(N)c(c12)nc3c(n2)c(N)cc(N)c3N,SDICACNNGJPMBA-UHFFFAOYSA-N,-4.062,365.78753,-43.12093,626.76097,6.98769,-3064.59778,-0.27227,-0.19575,-3064.63984,-0.26101,-0.17845,3929.472077074,-646.0878,-0.19746,-0.12886
20924,21085,Oc1cc(O)c(O)c(c12)nc3c(n2)cc(O)c(c3)O,SEZQZKXOSXXVTE-UHFFFAOYSA-N,-3.053,343.51964,-31.12723,579.66193,6.60115,-3064.5837,-0.27341,-0.19608,-3064.61288,-0.25985,-0.17918,4156.16507806,-868.37432,-0.22085,-0.13821
20925,21086,O=C(O)c1cccc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,SFRGSGJNSILORB-UHFFFAOYSA-N,-3.108,256.27376,-40.46411,462.2202,5.63733,-902.75281,-0.14065,-0.09486,-902.79406,-0.15472,-0.10946,1511.60717728,-902.75379,-0.15086,-0.08823
20926,21087,c1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)c(F)c3F,SFZKYVGBASYCKX-UHFFFAOYSA-N,-5.049,238.08068,-29.44405,440.75731,5.46119,-792.14752,-0.15742,-0.09746,-792.17762,-0.1701,-0.11282,1240.765971161,-967.53884,-0.22183,-0.14446
20927,21088,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)cccc3S(=O)(=O)O,SIBGCFRXZGFVIT-UHFFFAOYSA-N,-1.12,211.3011,-18.63837,401.22896,5.13679,-721.24617,-0.19008,-0.12553,-721.26263,-0.19736,-0.13387,999.968168469,-1066.68159,-0.22673,-0.14752
20928,21089,c1c(N)c(N)c(N)c(c12)nc3c(n2)cc(N)c(N)c3N,SIJWPFTUOBLRQU-UHFFFAOYSA-N,-4.058,253.32412,-31.30096,466.18074,5.66984,-947.70992,-0.21963,-0.14492,-947.7375,-0.23111,-0.15075,1392.263412928,-967.53183,-0.22045,-0.1442
20929,21090,c1cc(F)c(F)c(c12)nc3c(n2)c(F)ccc3F,SJDIBGOIWVQFCC-UHFFFAOYSA-N,-4.178,256.08876,-40.01884,464.49424,5.656,-902.75279,-0.1408,-0.09183,-902.79448,-0.15607,-0.10765,1501.655778104,-847.44762,-0.13765,-0.09067
20930,21091,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SKNSABBMHIOOAC-UHFFFAOYSA-N,-0.584,221.49151,-13.01994,415.91538,5.25732,-868.3782,-0.21416,-0.14079,-868.38817,-0.21664,-0.14528,1121.747255712,-4311.37997,-0.27275,-0.21119
20931,21092,c1cccc(c12)nc3c(n2)cc(N)c(N)c3N,SNFGVWYPLDAVPS-UHFFFAOYSA-N,-3.304,228.31652,-13.54581,422.89741,5.31462,-967.52824,-0.21573,-0.14606,-967.53885,-0.21638,-0.14839,1249.147962922,-1021.88419,-0.17571,-0.1333
20932,21093,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SNXLCRYWRNFJML-UHFFFAOYSA-N,-0.672,234.01207,-11.03264,434.33141,5.40846,-1066.66838,-0.22294,-0.14824,-1066.6754,-0.22172,-0.14853,1377.34093746,-1324.48689,-0.23288,-0.15844
20933,21094,c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)cccc3S(=O)(=O)O,SUMBCMJWZVWICY-UHFFFAOYSA-N,-1.643,355.22535,-35.93988,605.548,6.8136,-3064.58957,-0.27483,-0.20411,-3064.62533,-0.25851,-0.18129,4037.377162159,-769.22781,-0.21337,-0.13551
20934,21095,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)ccc3F,SVQQLNQBTDXOEE-UHFFFAOYSA-N,-4.604,396.88653,-42.75255,665.95268,7.30932,-3687.96472,-0.27584,-0.20568,-3688.00866,-0.26333,-0.18881,5155.340883888,-1512.87784,-0.23072,-0.1643
20935,21096,c1ccc(O)c(c12)nc3c(n2)cccc3,SVRNCBGWUMMBQB-UHFFFAOYSA-N,-3.364,220.18582,-26.11084,417.38173,5.26936,-681.53466,-0.18731,-0.10557,-681.56085,-0.19822,-0.1211,985.551684428,-947.70939,-0.21944,-0.14469
20936,21097,c1c(F)c(F)c(F)c(c12)nc3c(n2)cccc3,SWFOXXNARTXXRX-UHFFFAOYSA-N,-4.02,226.24118,-32.38058,421.77844,5.30544,-946.72418,-0.18376,-0.12051,-946.75787,-0.18962,-0.12755,1370.685641945,-3064.59644,-0.28062,-0.2013
20937,21098,Nc1c(N)c(N)cc(c12)nc3c(n2)cc(N)c(N)c3N,SZXGTEAELKCHIP-UHFFFAOYSA-N,-4.03,380.07035,-49.59755,657.65593,7.24123,-3064.587,-0.28278,-0.2064,-3064.63795,-0.26349,-0.18261,3848.712806904,-1512.87313,-0.23618,-0.1633
20938,21099,c1c(F)cc(F)c(c12)nc3c(n2)c(F)cc(F)c3,TUJXUJINNDJTIK-UHFFFAOYSA-N,-4.37,256.1472,-39.20837,467.97446,5.68456,-902.75106,-0.14576,-0.08919,-902.79289,-0.16156,-0.10562,1490.861761719,-1324.48102,-0.22151,-0.15491
20939,21100,c1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)cc3F,TWGJRXMHCIJSHR-UHFFFAOYSA-N,-4.735,226.03669,-30.08737,419.8676,5.28976,-946.72596,-0.17693,-0.12998,-946.75651,-0.1818,-0.13241,1377.852372323,-769.23697,-0.21846,-0.13468
20940,21101,Fc1cc(F)c(F)c(c12)nc3c(n2)ccc(F)c3,TWRFFYGXGPSLJX-UHFFFAOYSA-N,-4.261,347.40785,-32.32629,586.32563,6.65584,-3064.58373,-0.26943,-0.19695,-3064.61475,-0.25666,-0.17987,4067.308017805,-769.23144,-0.21655,-0.13479
20941,21102,c1c(N)c(N)cc(c12)nc3c(n2)c(N)cc(N)c3N,TWSAXSZHVYSDNU-UHFFFAOYSA-N,-4.022,297.08565,-49.23262,531.09877,6.20261,-1324.50026,-0.24029,-0.18246,-1324.54495,-0.24817,-0.17285,2152.963296373,-902.75237,-0.14033,-0.09227
20942,21103,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,TWUGYZKXNLPUBL-UHFFFAOYSA-N,-0.649,333.63612,-39.23018,582.64346,6.62562,-2441.17698,-0.27138,-0.19533,-2441.21668,-0.25356,-0.17382,2956.954296906,-1066.68178,-0.22647,-0.14762
20943,21104,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3O,TYKSRUXBHBUVEP-UHFFFAOYSA-N,-3.068,220.94913,-28.74984,411.74263,5.22308,-871.56718,-0.17993,-0.13234,-871.5969,-0.18708,-0.13415,1247.572678716,-3687.98199,-0.29496,-0.22387
20944,21105,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,TYZKWUQLBYUZMV-UHFFFAOYSA-N,-3.034,320.55057,-60.13293,554.99948,6.39875,-1512.8628,-0.22755,-0.15809,-1512.91905,-0.23615,-0.16179,2743.968741798,-3064.5977,-0.28281,-0.20827
20945,21106,c1ccc(F)c(c12)nc3c(n2)c(F)ccc3,UAACWGYNCGJFMY-UHFFFAOYSA-N,-3.634,239.63102,-36.95044,445.94164,5.50374,-792.14674,-0.15575,-0.09102,-792.18601,-0.1721,-0.10969,1219.192459909,-3064.58258,-0.27188,-0.20063
20946,21107,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,UBBIVUGCHZXOND-UHFFFAOYSA-N,-3.083,228.00816,-10.98604,430.23425,5.37483,-967.53695,-0.22895,-0.14134,-967.54334,-0.22767,-0.14209,1206.656456466,-946.72577,-0.17705,-0.12878
20947,21108,c1cccc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,UCEOCLJBUNCZNF-UHFFFAOYSA-N,-3.055,449.37815,-43.13913,731.05692,7.84362,-4934.79456,-0.29146,-0.2271,-4934.83816,-0.27426,-0.20535,7863.042358266,-1097.03561,-0.1694,-0.12246
20948,21109,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,UDIPUQARYVWHKY-UHFFFAOYSA-N,-0.845,227.87533,-11.59495,428.58936,5.36133,-967.53192,-0.22369,-0.1427,-967.53928,-0.22357,-0.14392,1219.432303482,-1165.82481,-0.22639,-0.15246
20949,21110,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,UGQFBXCKXCKRPZ-UHFFFAOYSA-N,-3.014,393.56511,-43.90906,655.38273,7.22258,-3687.98841,-0.27522,-0.20632,-3688.03244,-0.26237,-0.18742,5077.116025637,-721.24099,-0.20017,-0.11582
20950,21111,c1ccc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,UKEYVGWLLQPATM-UHFFFAOYSA-N,-3.23,238.5687,-35.3609,440.22407,5.45682,-792.14596,-0.15383,-0.09851,-792.18217,-0.16697,-0.11539,1234.668978105,-769.22641,-0.21177,-0.13556
20951,21112,c1cc(F)cc(c12)nc3c(n2)cc(F)cc3,UNCHVMRIOGNNSL-UHFFFAOYSA-N,-3.911,247.20304,-35.23054,451.1779,5.54671,-847.44821,-0.14382,-0.09994,-847.48423,-0.15722,-0.11468,1371.217300573,-1701.26088,-0.22916,-0.1672
20952,21113,c1c(F)cc(F)c(c12)nc3c(n2)cccc3,UNVVENTZSJBMTF-UHFFFAOYSA-N,-3.843,360.5002,-40.05234,616.37181,6.90242,-3064.57343,-0.27871,-0.20133,-3064.61409,-0.25964,-0.18252,3938.68553024,-1324.49446,-0.2259,-0.16033
20953,21114,Nc1c(N)cc(N)c(c12)nc3c(n2)cc(N)c(N)c3N,UOBQNSRTUGLVTO-UHFFFAOYSA-N,-4.045,367.60918,-39.31689,625.5438,6.9777,-3064.58133,-0.27096,-0.2002,-3064.62038,-0.25552,-0.18136,3923.796344763,-4311.38437,-0.29647,-0.2246
20954,21115,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)cc(F)c3,UOWLDOKXELWRSK-UHFFFAOYSA-N,-4.711,347.80639,-69.57499,589.71416,6.68365,-1701.26064,-0.2323,-0.16746,-1701.32619,-0.23973,-0.17067,3189.028464362,-721.24772,-0.18062,-0.13314
20955,21116,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,UPJZIQVTWGMCQU-UHFFFAOYSA-N,-0.761,239.37403,-31.50034,443.22787,5.48147,-792.14503,-0.14591,-0.09795,-792.17801,-0.16123,-0.11369,1233.159738586,-1324.48534,-0.23112,-0.15795
20956,21117,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,UPTDRDPJBXJSTK-UHFFFAOYSA-N,-0.721,347.2061,-69.9676,607.81868,6.83223,-1701.25506,-0.23634,-0.16674,-1701.32059,-0.24346,-0.16915,3141.214625513,-769.22539,-0.21541,-0.13478
20957,21118,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,URJVENDKNCDZDW-UHFFFAOYSA-N,-0.905,318.39842,-60.22358,550.35353,6.36063,-1512.87723,-0.23797,-0.17636,-1512.93303,-0.24742,-0.17422,2695.136655151,-847.44922,-0.14331,-0.09601
20958,21119,Oc1c(O)cc(O)c(c12)nc3c(n2)c(O)cc(c3)O,USNDTSZEMMAKOG-UHFFFAOYSA-N,-2.952,227.85946,-11.13515,428.88525,5.36376,-967.53104,-0.22515,-0.1427,-967.53778,-0.22481,-0.14408,1222.040515101,-868.3883,-0.22147,-0.1392
20959,21120,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3O,UUNPNAFHPSIVSX-UHFFFAOYSA-N,-2.897,228.24299,-11.53799,431.86196,5.38819,-967.53805,-0.22502,-0.14281,-967.54523,-0.22441,-0.14408,1214.867787869,-792.14431,-0.16041,-0.09539
20960,21121,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)cc3F,UVAATBGHDMTNBY-UHFFFAOYSA-N,-5.118,221.60771,-11.60699,420.00469,5.29088,-868.38714,-0.22392,-0.13793,-868.39429,-0.22492,-0.14096,1088.981441383,-946.72682,-0.17718,-0.12781
20961,21122,c1c(O)c(O)cc(c12)nc3c(n2)cccc3,UVPLITJCYDVORW-UHFFFAOYSA-N,-2.87,239.38063,-31.4451,443.48519,5.48358,-792.14346,-0.14385,-0.10016,-792.17617,-0.15852,-0.11575,1232.689447212,-3064.56668,-0.25874,-0.18833
20962,21123,Fc1ccc(F)c(c12)nc3c(n2)cccc3,UWXLNVNMARABQP-UHFFFAOYSA-N,-3.658,253.30585,-9.62327,462.97274,5.64351,-1364.10802,-0.23205,-0.16056,-1364.11283,-0.22593,-0.15495,1791.963549668,-796.40558,-0.1915,-0.12014
20963,21124,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,UXYAEVKDAMVBEK-UHFFFAOYSA-N,-2.413,346.68646,-70.44577,605.42367,6.81257,-1701.25693,-0.2375,-0.16756,-1701.32279,-0.24448,-0.16904,3133.952082623,-792.14664,-0.14357,-0.10012
20964,21125,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,UYEFEJSLCWTRLX-UHFFFAOYSA-N,-2.713,230.13068,-25.96533,428.7753,5.36286,-736.84599,-0.15944,-0.10106,-736.87266,-0.17206,-0.11662,1114.893248568,-3064.59776,-0.27227,-0.19575
20965,21126,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,UYKWZEOIQXIUPI-UHFFFAOYSA-N,-0.521,315.64417,-60.47108,551.17041,6.36733,-1512.87906,-0.24916,-0.1892,-1512.93651,-0.25256,-0.17695,2669.571747833,-3064.58377,-0.2734,-0.19608
20966,21127,Oc1ccc(O)c(c12)nc3c(n2)cccc3,VAASABGZPGHBSZ-UHFFFAOYSA-N,-3.206,220.63495,-25.09317,411.03915,5.2173,-871.5685,-0.18171,-0.13254,-871.59334,-0.18599,-0.13435,1254.503982567,-902.75259,-0.14064,-0.09489
20967,21128,O=C(O)c1c(C(=O)O)ccc(c12)nc3c(n2)ccc(C(=O)O)c3C(=O)O,VAUXWLUFFJUVAP-UHFFFAOYSA-N,-2.756,230.78149,-30.56056,431.97983,5.38916,-736.84149,-0.15786,-0.09852,-736.8739,-0.17174,-0.11631,1100.687972774,-792.14757,-0.15741,-0.09748
20968,21129,c1cc(F)c(F)c(c12)nc3c(n2)cccc3,VCGFPHRZZCBRLP-UHFFFAOYSA-N,-3.833,367.76061,-39.38379,624.17458,6.96646,-3064.58142,-0.27113,-0.1997,-3064.6207,-0.25601,-0.18097,3926.687557399,-721.24617,-0.19004,-0.12553
20969,21130,c1cc(N)c(N)c(c12)nc3c(n2)c(N)cc(N)c3N,VHXQBOAGPNXIRI-UHFFFAOYSA-N,-4.087,290.93883,-31.75056,521.88667,6.127,-1817.76159,-0.2518,-0.1716,-1817.7921,-0.24253,-0.16103,2086.981970498,-947.70977,-0.21962,-0.14489
20970,21131,c1c(F)cc(F)c(c12)nc3c(n2)cc(F)cc3,VJCPPCPEPMLZDG-UHFFFAOYSA-N,-4.016,247.33877,-35.02215,448.71344,5.52649,-847.44751,-0.14211,-0.10152,-847.48347,-0.15557,-0.11526,1381.951947477,-902.7527,-0.1408,-0.0918
20971,21132,c1cc(N)cc(c12)nc3c(n2)cc(N)c(N)c3N,VLLHHZSBELLUFJ-UHFFFAOYSA-N,-3.728,215.957,-20.00143,407.37743,5.18725,-796.41126,-0.18991,-0.12912,-796.42991,-0.19466,-0.13373,1122.626823111,-868.37807,-0.21416,-0.1408
20972,21133,Oc1ccc(O)c(c12)nc3c(n2)c(O)c(O)c(c3)O,VMMMGJRHZLPIBH-UHFFFAOYSA-N,-2.917,220.19177,-26.36335,407.47655,5.18807,-871.56664,-0.18293,-0.14058,-871.59305,-0.1855,-0.13855,1261.326236002,-967.52832,-0.21574,-0.14601
20973,21134,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,VMOOJOOHGXGZRH-UHFFFAOYSA-N,-0.906,225.98278,-29.33216,419.59966,5.28756,-946.72725,-0.17912,-0.12844,-946.75707,-0.18343,-0.13131,1378.9115384,-1066.66844,-0.22293,-0.14824
20974,21135,c1c(O)c(O)c(O)c(c12)nc3c(n2)cccc3,VNGCXYJYHHHWLN-UHFFFAOYSA-N,-3.036,214.92434,-12.47727,409.7611,5.20681,-769.23242,-0.21554,-0.13505,-769.24116,-0.21937,-0.14101,987.570779768,-3064.58968,-0.27482,-0.2041
20975,21136,Nc1ccc(N)c(c12)nc3c(n2)cc(N)cc3N,VONBMVJXKUYKNS-UHFFFAOYSA-N,-3.737,214.79324,-12.6657,405.06193,5.16825,-769.22755,-0.2134,-0.13551,-769.23704,-0.21753,-0.14224,1001.30327836,-3687.96471,-0.27581,-0.20566
20976,21137,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,VPIXIQPQBWWQER-UHFFFAOYSA-N,-0.722,358.87342,-38.51883,610.32182,6.85277,-3064.58782,-0.2666,-0.19536,-3064.62543,-0.25537,-0.17861,3974.381532216,-681.53464,-0.1873,-0.10554
20977,21138,c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,VPKBDDDGDYSWFV-UHFFFAOYSA-N,-1.069,228.16209,-12.051,429.53523,5.3691,-967.53156,-0.21961,-0.14451,-967.53969,-0.2203,-0.14595,1228.360004736,-946.7242,-0.18378,-0.12054
20978,21139,Nc1cc(N)c(N)c(c12)nc3c(n2)c(N)cc(N)c3N,VQTILQMIZPWOTG-UHFFFAOYSA-N,-4.066,221.67506,-12.81758,420.68556,5.29647,-868.38321,-0.21567,-0.14028,-868.39252,-0.21804,-0.14405,1107.38001573,-3064.58709,-0.28278,-0.20639
20979,21140,Nc1cccc(c12)nc3c(n2)cc(N)c(N)c3N,VRWFUDPHWFKWRS-UHFFFAOYSA-N,-3.755,211.60556,-22.41619,402.38695,5.1463,-721.24502,-0.19173,-0.12506,-721.26634,-0.20093,-0.13338,993.095705769,-902.751,-0.14578,-0.08917
20980,21141,c1cc(O)c(O)c(c12)nc3c(n2)cccc3,VSFGGPAWSZWOTI-UHFFFAOYSA-N,-2.878,319.47388,-59.1064,559.46044,6.43536,-1512.88586,-0.23849,-0.17801,-1512.93975,-0.24909,-0.17371,2662.22601625,-946.72599,-0.17692,-0.12999
20981,21142,O=C(O)c(c1)ccc(c12)nc3c(n2)cccc3C(=O)O,VUGJWPBFODXXJN-UHFFFAOYSA-N,-3.255,238.12423,-29.7594,439.84406,5.4537,-792.14584,-0.15443,-0.10285,-792.1762,-0.16603,-0.11788,1235.981008985,-3064.58382,-0.2694,-0.19694
20982,21143,Nc1cc(N)c(N)c(c12)nc3c(n2)cc(N)c(N)c3N,VUHNQQRWBYGDGM-UHFFFAOYSA-N,-4.047,247.26943,-33.63411,454.5881,5.5747,-847.44687,-0.14981,-0.09548,-847.48256,-0.16353,-0.11096,1364.747135888,-1324.50016,-0.24033,-0.18256
20983,21144,Fc1ccc(F)c(c12)nc3c(n2)c(F)ccc3,VUNLRGKNPNRHLD-UHFFFAOYSA-N,-3.825,390.43878,-39.83352,646.83773,7.15245,-3687.99513,-0.28667,-0.21793,-3688.03587,-0.26767,-0.19327,5123.410224945,-2441.17708,-0.27138,-0.19532
20984,21145,Fc1ccc(F)c(c12)nc3c(n2)c(F)ccc3F,VVHKXIXXBXTMCL-UHFFFAOYSA-N,-4.18,234.20719,-11.21739,436.23712,5.4241,-1066.67537,-0.22535,-0.14752,-1066.68232,-0.22365,-0.14709,1359.940074689,-871.56723,-0.17994,-0.13237
20985,21146,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)ccc3,VWHHEKXMIUOYDM-UHFFFAOYSA-N,-4.514,247.09442,-34.86691,450.95265,5.54486,-847.44844,-0.1416,-0.09759,-847.48557,-0.15823,-0.11234,1372.857310176,-1512.86288,-0.22754,-0.15808
20986,21147,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,VYUQSBBFRLBUBK-UHFFFAOYSA-N,-0.96,228.40654,-12.67692,427.76878,5.3546,-967.53367,-0.21842,-0.1452,-967.54281,-0.21874,-0.14715,1236.113479177,-792.14683,-0.15576,-0.09101
20987,21148,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,VZMXCGXHJOVLHG-UHFFFAOYSA-N,-0.611,221.39851,-27.72568,419.66217,5.28807,-681.53345,-0.17041,-0.10401,-681.5621,-0.18149,-0.12125,977.052042735,-967.53696,-0.22896,-0.14136
20988,21149,c1cccc(c12)nc3c(n2)cc(N)c(c3)N,VZPGINJWPPHRLS-UHFFFAOYSA-N,-2.712,227.69561,-11.47149,425.67503,5.33742,-967.52599,-0.22191,-0.14328,-967.53343,-0.22188,-0.14532,1238.021446545,-4934.79448,-0.29149,-0.22712
20989,21150,Oc1c(O)c(O)cc(c12)nc3c(n2)c(O)c(O)cc3,WAACQBQTIJKQOP-UHFFFAOYSA-N,-2.921,231.9259,-36.25907,429.80023,5.37127,-1021.87842,-0.17359,-0.11765,-1021.91792,-0.18123,-0.12564,1510.989981656,-967.53194,-0.2237,-0.1427
20990,21151,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,WBPNAGXHDDKCBJ-UHFFFAOYSA-N,-0.722,483.26017,-42.49544,762.05243,8.09799,-5558.1779,-0.28988,-0.22559,-5558.21945,-0.27524,-0.20852,9341.145586049,-3687.98822,-0.27522,-0.2063
20991,21152,c1c(N)c(N)cc(c12)nc3c(n2)c(N)c(N)c(N)c3N,WFWPYXSJAUFRLR-UHFFFAOYSA-N,-4.071,221.44836,-12.07469,418.39223,5.27765,-868.38215,-0.21909,-0.13944,-868.39019,-0.22109,-0.1428,1100.73068948,-792.14601,-0.15382,-0.09852
20992,21153,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)c(O)cc3,WIQFPLMCBGWXJY-UHFFFAOYSA-N,-2.947,238.60842,-34.63824,443.60422,5.48456,-792.14478,-0.15579,-0.09577,-792.18106,-0.17068,-0.11307,1223.400533938,-847.44825,-0.14382,-0.09995
20993,21154,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,WJHPOWUNKODUCM-UHFFFAOYSA-N,-0.771,300.88562,-51.16922,525.84879,6.15952,-1324.47713,-0.22076,-0.15546,-1324.52487,-0.2273,-0.15759,2246.426436138,-3064.57353,-0.27872,-0.20134
20994,21155,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)cc3C(=O)O,WJNUBTDEKIDEDM-UHFFFAOYSA-N,-2.998,205.80408,-14.27049,390.17946,5.04611,-572.12466,-0.14036,-0.04644,-572.14109,-0.14457,-0.05278,803.512020935,-3064.58142,-0.27089,-0.20018
20995,21156,OS(=O)(=O)c1cccc(c12)nc3c(n2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,WMZTZIXURIILPM-UHFFFAOYSA-N,-1.195,232.14483,-14.79249,430.92636,5.38051,-968.73243,-0.15915,-0.06335,-968.74987,-0.15266,-0.05952,1252.272589952,-1701.26112,-0.23235,-0.16752
20996,21157,Oc1ccc(O)c(c12)nc3c(n2)c(O)cc(c3)O,WQMTUJQPYDQILA-UHFFFAOYSA-N,-3.019,231.60132,-12.59529,430.13772,5.37404,-968.73768,-0.16117,-0.06676,-968.75222,-0.15559,-0.06368,1263.255107294,-792.14505,-0.1459,-0.09798
20997,21158,O=C(O)c1cccc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,WUNJBXDWAJBJMZ-UHFFFAOYSA-N,-3.054,301.59955,-47.44434,534.78412,6.23285,-1325.73335,-0.18095,-0.12129,-1325.78046,-0.18097,-0.12236,2242.549837501,-1701.25554,-0.23637,-0.16673
20998,21159,c1c(N)c(N)cc(c12)nc3c(n2)cc(N)cc3N,WVCWAEYOHUYWGQ-UHFFFAOYSA-N,-3.655,241.6175,-32.79674,442.63805,5.47663,-793.32295,-0.12802,-0.03658,-793.36208,-0.13801,-0.04002,1275.6572298,-1512.87731,-0.238,-0.17636
20999,21160,c1c(F)c(F)cc(c12)nc3c(n2)cc(F)c(F)c3,WVFLFYQUCWHRFD-UHFFFAOYSA-N,-4.302,390.55513,-33.10124,712.63154,7.69241,-3689.23191,-0.22053,-0.14794,-3689.26804,-0.20001,-0.13136,5137.541339431,-967.53103,-0.22511,-0.14266
21000,21161,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,WWJPNIDPOKBPKI-UHFFFAOYSA-N,-0.753,250.08544,-43.32924,457.27676,5.59676,-848.61416,-0.13558,-0.03551,-848.66312,-0.14696,-0.04319,1399.445967576,-967.53804,-0.22497,-0.14276
21001,21162,c1cc(F)c(F)c(c12)nc3c(n2)cc(F)c(F)c3,WXJBGRMTQDBDSC-UHFFFAOYSA-N,-4.438,249.56682,-37.13316,453.6231,5.56678,-848.61974,-0.13175,-0.03925,-848.66231,-0.14197,-0.04089,1416.639213214,-868.38698,-0.2239,-0.13792
21002,21163,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,WYRRRUQYCWNZSO-UHFFFAOYSA-N,-0.654,230.68199,-11.05068,427.27603,5.35056,-968.73852,-0.16238,-0.06978,-968.75111,-0.15786,-0.06728,1277.762139325,-792.14348,-0.14383,-0.10015
21003,21164,c1c(N)cc(N)c(c12)nc3c(n2)ccc(N)c3N,XBMZBGYUHZDAAO-UHFFFAOYSA-N,-3.738,302.05348,-53.52595,537.89218,6.25836,-1325.71064,-0.17847,-0.10834,-1325.76698,-0.17573,-0.11045,2219.710108393,-1364.10804,-0.23205,-0.16058
21004,21165,Nc1c(N)ccc(c12)nc3c(n2)c(N)cc(N)c3N,XBNWJPFXNZJWIG-UHFFFAOYSA-N,-4.077,251.35694,-40.50747,457.82098,5.60123,-848.62373,-0.1302,-0.03036,-848.67119,-0.14255,-0.04063,1402.091646094,-1701.25779,-0.23752,-0.16757
21005,21166,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,XBSKHDBHHFCJEB-UHFFFAOYSA-N,-0.933,243.8293,-11.12806,449.01386,5.52895,-1167.03189,-0.17035,-0.07535,-1167.04467,-0.16093,-0.06859,1533.94886213,-736.84605,-0.15944,-0.10109
21006,21167,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,XBTQRBJKLMVDHZ-UHFFFAOYSA-N,-0.842,224.59338,-11.69335,418.36745,5.27744,-869.5823,-0.15634,-0.06323,-869.59566,-0.15387,-0.063,1151.984838363,-1512.87915,-0.24904,-0.1892
21007,21168,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,XFHTYOUBGLGSHV-UHFFFAOYSA-N,-2.408,233.13215,-17.0471,433.43745,5.40112,-968.73205,-0.15753,-0.06145,-968.75238,-0.15006,-0.05617,1237.013410524,-871.56853,-0.18169,-0.13255
21008,21169,c1cc(N)cc(c12)nc3c(n2)c(N)cc(N)c3N,XMWFKRJHWAYIDL-UHFFFAOYSA-N,-3.72,449.27502,-41.25726,756.71202,8.05417,-4936.03536,-0.24031,-0.17217,-4936.08136,-0.2201,-0.15509,7912.128975392,-736.84153,-0.15784,-0.09851
21009,21170,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,XNEJWADAXUZYGZ-UHFFFAOYSA-N,-2.419,319.44038,-55.1372,561.11604,6.44895,-1514.1231,-0.17943,-0.12142,-1514.17778,-0.18066,-0.12395,2746.402674048,-3064.58069,-0.27115,-0.19974
21010,21171,c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,XQYBMZDKYHPUTK-UHFFFAOYSA-N,-2.975,251.06426,-38.76429,472.2521,5.71966,-848.61789,-0.12924,-0.03412,-848.66376,-0.14434,-0.04454,1418.847285665,-1817.76151,-0.25183,-0.17162
21011,21172,c1c(F)c(F)c(F)c(c12)nc3c(n2)cc(F)cc3,XRHVMEIRPITOKU-UHFFFAOYSA-N,-4.421,237.0919,-49.49442,436.79252,5.42866,-1023.04316,-0.12648,-0.05654,-1023.10139,-0.13525,-0.04455,1541.849022833,-847.44757,-0.14212,-0.1015
21012,21173,c1c(F)cc(F)c(c12)nc3c(n2)cc(F)c(F)c3,XVPMKLRQWOZDBI-UHFFFAOYSA-N,-4.495,232.52892,-14.90232,432.53284,5.3937,-968.73865,-0.15927,-0.06483,-968.75607,-0.15279,-0.06065,1247.623539608,-796.41127,-0.18992,-0.1291
21013,21174,c1c(F)c(F)cc(c12)nc3c(n2)cc(F)cc3,XYQDSQZBEQTVCE-UHFFFAOYSA-N,-4.271,370.34604,-41.72938,629.74399,7.01217,-3065.82397,-0.20634,-0.12905,-3065.87012,-0.1891,-0.11505,3965.469069588,-871.56667,-0.18294,-0.14062
21014,21175,c1c(N)ccc(c12)nc3c(n2)c(N)cc(N)c3N,XYTAPDGURJIPSS-UHFFFAOYSA-N,-3.709,320.9609,-33.34819,571.43248,6.53362,-2442.39855,-0.19481,-0.11269,-2442.43658,-0.18553,-0.1081,3131.180908662,-946.72728,-0.17916,-0.12846
21015,21176,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(F)c(F)c(F)c3F,XZTHSCZJCCIPGU-UHFFFAOYSA-N,-4.734,216.8489,-28.67498,407.48785,5.18816,-722.43481,-0.13325,-0.04278,-722.46786,-0.14046,-0.05059,1021.923116287,-769.23241,-0.21555,-0.13505
21016,21177,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,YBGJKFZCLUUAKH-UHFFFAOYSA-N,-2.413,426.47821,-37.9644,729.00704,7.8268,-4312.63297,-0.22727,-0.15836,-4312.67436,-0.20477,-0.13868,6319.930940887,-769.22758,-0.2134,-0.13551
21017,21178,Nc1cccc(c12)nc3c(n2)cc(N)cc3N,YBJPGJORKMCHML-UHFFFAOYSA-N,-3.394,344.2166,-69.05648,593.52085,6.71489,-1702.50252,-0.18658,-0.11726,-1702.57086,-0.18517,-0.11647,3189.453512894,-3064.58791,-0.26654,-0.19536
21018,21179,O=C(O)c1c(C(=O)O)ccc(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,YEACPCFDXYIVCL-UHFFFAOYSA-N,-2.994,338.43366,-42.5751,587.43068,6.66491,-2442.39452,-0.19268,-0.11949,-2442.44272,-0.17987,-0.10886,2961.323131209,-967.53158,-0.21962,-0.14448
21019,21180,Oc1cc(O)c(O)c(c12)nc3c(n2)c(O)ccc3,YEHLSUYSFAMEBL-UHFFFAOYSA-N,-2.973,232.68433,-44.02795,431.93803,5.38882,-947.89612,-0.12295,-0.03946,-947.94687,-0.1308,-0.03855,1383.655378731,-868.38309,-0.21567,-0.14021
21020,21181,c1cc(N)cc(c12)nc3c(n2)cc(N)cc3N,YIUBUYNQMAMZSP-UHFFFAOYSA-N,-3.42,241.79339,-31.92007,442.84396,5.47832,-793.32338,-0.13252,-0.03662,-793.36138,-0.14424,-0.04444,1284.164415733,-721.24505,-0.1917,-0.12505
21021,21182,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,YJLOZGRRVVIYAC-UHFFFAOYSA-N,-0.902,362.15883,-72.97816,630.17733,7.01572,-1890.89247,-0.19116,-0.13242,-1890.96632,-0.19309,-0.13578,3802.995501,-1512.88592,-0.23833,-0.17812
21022,21183,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)cccc3S(=O)(=O)O,YKFXIUODPJGROV-UHFFFAOYSA-N,-1.949,322.93445,-55.05673,562.09774,6.45701,-1514.1319,-0.18434,-0.12175,-1514.18699,-0.18547,-0.12448,2714.875278855,-792.14588,-0.15441,-0.10283
21023,21184,Nc1ccc(N)c(c12)nc3c(n2)c(N)cc(N)c3N,YKQFCTCNFDPQBX-UHFFFAOYSA-N,-4.054,300.94698,-53.13079,533.73115,6.22421,-1325.71633,-0.17654,-0.1115,-1325.77057,-0.17322,-0.11236,2234.297051082,-847.44689,-0.14978,-0.0955
21024,21185,c1cc(O)c(O)c(c12)nc3c(n2)c(O)ccc3,YLPZMOVPKAFKMR-UHFFFAOYSA-N,-3.041,384.16536,-37.29651,649.93877,7.1779,-3689.23775,-0.2274,-0.14643,-3689.27979,-0.20985,-0.13196,5318.560141228,-3687.99493,-0.28668,-0.21795
21025,21186,Oc1ccc(O)c(c12)nc3c(n2)c(O)ccc3O,YNWCNNFRUGNUTQ-UHFFFAOYSA-N,-2.889,371.77724,-51.10542,657.05402,7.23629,-3065.81185,-0.21324,-0.12906,-3065.87073,-0.19391,-0.11353,3971.407919698,-1066.67539,-0.22534,-0.14752
21026,21187,Oc1c(O)cc(O)c(c12)nc3c(n2)c(O)c(O)cc3,YQAZIUIHORXAIB-UHFFFAOYSA-N,-2.893,239.61907,-36.89612,439.08908,5.4475,-793.31409,-0.13686,-0.03793,-793.35496,-0.14588,-0.04518,1283.073603451,-847.44852,-0.14161,-0.09757
21027,21188,c1ccc(F)c(c12)nc3c(n2)ccc(F)c3,YRJPXEKCYFBUJC-UHFFFAOYSA-N,-3.852,242.94229,-34.89156,447.19421,5.51402,-793.32233,-0.122,-0.02795,-793.36345,-0.13248,-0.03585,1255.206236915,-967.53369,-0.2184,-0.14505
21028,21189,c1ccc(F)c(c12)nc3c(n2)cccc3F,YTAFZEHKXZQXGZ-UHFFFAOYSA-N,-3.628,222.59669,-36.24452,416.97804,5.26604,-797.58587,-0.12881,-0.03918,-797.6283,-0.1346,-0.04486,1123.672069226,-681.53338,-0.1704,-0.10403
21029,21190,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)nc3c(n2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,YTUNFPUHPSCTKE-UHFFFAOYSA-N,-0.853,231.65142,-13.20779,430.46051,5.37669,-968.73847,-0.16063,-0.06739,-968.75357,-0.15506,-0.06392,1261.280240726,-967.52602,-0.22191,-0.14328
21030,21191,Fc1cc(F)c(F)c(c12)nc3c(n2)cc(F)cc3,YUMUBDJDRPPVIM-UHFFFAOYSA-N,-4.334,394.14105,-46.24857,687.95126,7.48986,-3689.22096,-0.22633,-0.1488,-3689.27484,-0.20258,-0.12887,5147.911073284,-1021.87844,-0.17359,-0.11766
21031,21192,Fc1ccc(F)c(c12)nc3c(n2)cc(F)cc3,YYDHREAMGFSCJP-UHFFFAOYSA-N,-3.889,275.56356,-36.61362,493.90184,5.89734,-1137.3325,-0.17134,-0.11303,-1137.3693,-0.17431,-0.11763,1875.211937747,-5558.17872,-0.28983,-0.22563
21032,21193,c1c(O)ccc(c12)nc3c(n2)c(O)ccc3,YYGYKQIAGNVTNM-UHFFFAOYSA-N,-3.159,312.4739,-29.81948,554.55442,6.3951,-2442.40059,-0.19976,-0.11867,-2442.43541,-0.18472,-0.10614,3168.955962207,-868.38195,-0.21912,-0.13946
21033,21194,O=C(O)c(c1)cc(C(=O)O)c(c12)nc3c(n2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,ZBIHKHYSUVTWPQ-UHFFFAOYSA-N,-3.003,251.43254,-42.04028,456.45928,5.59006,-848.62522,-0.13706,-0.03144,-848.67251,-0.14893,-0.03225,1397.300057083,-792.14484,-0.15577,-0.09578
21034,21195,Nc1c(N)ccc(c12)nc3c(n2)ccc(N)c3N,ZBMJMHWOBHKTCQ-UHFFFAOYSA-N,-3.591,267.86286,-45.07296,478.51636,5.77107,-959.21711,-0.12877,-0.03983,-959.26967,-0.13901,-0.03721,1687.749271474,-1324.47699,-0.22064,-0.15549
21035,21196,c1c(N)ccc(c12)nc3c(n2)c(N)c(N)c(N)c3N,ZCCPVWUXPYDVAD-UHFFFAOYSA-N,-4.055,399.94887,-44.58103,698.20181,7.57398,-3689.23656,-0.2234,-0.14552,-3689.28636,-0.20454,-0.13056,5146.559130738,-572.12467,-0.14037,-0.04648
21036,21197,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)nc3c(n2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,ZJPFIZOXJLIENY-UHFFFAOYSA-N,-0.658,243.03044,-32.59795,445.9983,5.50421,-793.31865,-0.12496,-0.0391,-793.35727,-0.13699,-0.05051,1289.573310429,-968.73239,-0.15921,-0.0634
21037,21198,c1c(F)c(F)c(F)c(c12)nc3c(n2)ccc(F)c3F,ZLEGOXINAXKKIJ-UHFFFAOYSA-N,-4.677,237.74752,-12.72428,439.35309,5.44967,-1067.8795,-0.16466,-0.07157,-1067.89455,-0.15686,-0.0662,1395.26737994,-968.73765,-0.161,-0.06669
21038,21199,Nc1ccc(N)c(c12)nc3c(n2)cc(N)c(N)c3N,ZLNRBOVKVICCQO-UHFFFAOYSA-N,-4.081,217.34988,-30.79313,408.51128,5.19656,-722.43286,-0.13388,-0.03891,-722.46885,-0.13933,-0.04581,1007.879775138,-1325.73406,-0.18088,-0.12123
21039,21200,c1c(F)cc(F)c(c12)nc3c(n2)c(F)ccc3F,ZNGNVBSOKUFTPA-UHFFFAOYSA-N,-4.235,224.53682,-12.14099,418.27494,5.27669,-869.58479,-0.15648,-0.06294,-869.59873,-0.15386,-0.06246,1147.941390354,-793.32298,-0.12801,-0.03658
21040,21201,c1c(N)ccc(c12)nc3c(n2)ccc(c3)N,ZNXLTODDKYXLAD-UHFFFAOYSA-N,-2.48,259.52106,-45.55012,472.71659,5.72348,-903.91899,-0.12706,-0.03148,-903.97029,-0.13868,-0.03203,1524.267199685,-3689.23195,-0.22055,-0.14794
21041,21202,c1c(F)c(F)c(F)c(c12)nc3c(n2)cccc3F,ZOROIZLUJSQBEX-UHFFFAOYSA-N,-4.272,251.58799,-36.20535,460.50322,5.62324,-848.61906,-0.12716,-0.03202,-848.66158,-0.13903,-0.04103,1404.968115429,-848.6136,-0.13555,-0.03546
21042,21203,Oc1c(O)c(O)c(O)c(c12)nc3c(n2)c(O)cc(c3)O,ZPAJGRRZMFCUCH-UHFFFAOYSA-N,-3.127,232.20021,-41.36737,429.70555,5.37049,-947.8989,-0.12499,-0.10345,-947.94691,-0.1345,-0.04274,1402.173011734,-848.61913,-0.13173,-0.03924
21043,21204,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ZPGMWQYYBNQTPC-UHFFFAOYSA-N,-0.445,226.05549,-33.42398,419.61154,5.28765,-872.73491,-0.1334,-0.05912,-872.77483,-0.13899,-0.04628,1285.444190306,-968.73845,-0.16242,-0.06981
21044,21205,c1cc(F)c(F)c(c12)nc3c(n2)cc(F)cc3,ZUKKVFONECVEAM-UHFFFAOYSA-N,-4.188,338.41626,-42.29197,588.88298,6.67683,-2442.39668,-0.18983,-0.10977,-2442.44343,-0.17851,-0.10099,2992.43480845,-1325.71122,-0.17853,-0.10838
21045,21206,c1c(N)c(N)cc(c12)nc3c(n2)ccc(N)c3N,ZYECOKBMCJLBCR-UHFFFAOYSA-N,-3.647,211.06432,-20.51797,397.57483,5.1068,-647.28091,-0.13717,-0.04591,-647.30424,-0.14371,-0.0535,917.458104753,-848.62326,-0.13021,-0.03035
21046,21207,O=C(O)c1ccc(C(=O)O)c(c12)nc3c(n2)c(C(=O)O)ccc3C(=O)O,ZYSQYCYCZULTNO-UHFFFAOYSA-N,-2.72,218.01273,-11.8454,408.20334,5.19403,-770.43513,-0.15213,-0.0603,-770.44852,-0.15225,-0.06222,1033.895427246,-1167.03206,-0.17032,-0.07535
21047,21208,c1cccc(c12)Nc3c(N2)cccc3,IVURTNNWJAPOML-UHFFFAOYSA-N,-3.697,237.57913,-46.90889,438.66472,5.44402,-1023.0518,-0.121,-0.03884,-1023.106,-0.1309,-0.03675,1531.27063015,-869.58225,-0.15621,-0.06318
21048,21209,c1cc(F)c(F)c(c12)Nc3c(N2)cc(F)c(F)c3,AETNWTRGIFDSBC-UHFFFAOYSA-N,-4.88,243.01043,-35.63747,454.98571,5.57796,-793.32176,-0.12687,-0.03258,-793.36424,-0.14118,-0.04451,1276.979204815,-968.73205,-0.15755,-0.06151
21049,21210,Fc1cc(F)c(F)c(c12)Nc3c(N2)cc(F)cc3,AHOIGWOFGNCTKW-UHFFFAOYSA-N,-4.813,250.05378,-10.65586,458.01306,5.60281,-1266.17157,-0.17374,-0.0773,-1266.18395,-0.16239,-0.06895,1674.365664555,-4936.03518,-0.24033,-0.17235
21050,21211,O=C(O)c(c1)ccc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,AJPKJPNVCJBRJZ-UHFFFAOYSA-N,-2.569,232.70671,-46.82785,430.93992,5.38062,-947.8962,-0.12462,-0.03833,-947.95059,-0.13655,-0.0489,1404.833948833,-1514.12392,-0.17949,-0.12144
21051,21212,c1ccc(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,AJZJELXIEHAMQC-UHFFFAOYSA-N,-3.533,295.4847,-35.26803,524.68987,6.15001,-1818.97299,-0.17997,-0.09678,-1819.0135,-0.16897,-0.09024,2102.044157797,-848.61723,-0.12925,-0.03414
21052,21213,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ALGYITVTDFBJTB-UHFFFAOYSA-N,-0.598,224.08986,-10.78622,416.88018,5.26524,-869.59048,-0.15808,-0.06672,-869.60257,-0.15638,-0.06666,1158.076268494,-1023.04316,-0.12641,-0.05657
21053,21214,c1c(N)ccc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,APESLYRWYJLOJJ-UHFFFAOYSA-N,-4.177,217.93262,-11.91156,407.5108,5.18835,-770.43684,-0.15221,-0.05992,-770.45029,-0.15251,-0.06197,1032.898596991,-968.73863,-0.15924,-0.06482
21054,21215,Nc1cccc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,APFRVLPWKBQWPV-UHFFFAOYSA-N,-4.375,243.28252,-9.46214,447.32829,5.51512,-1167.03762,-0.1719,-0.07981,-1167.04824,-0.16337,-0.07347,1545.250117167,-3065.82341,-0.20641,-0.12911
21055,21216,c1cc(F)c(F)c(c12)Nc3c(N2)c(F)ccc3F,APLPXUSTHGSTCO-UHFFFAOYSA-N,-4.711,232.73699,-45.38041,431.32976,5.38382,-947.89525,-0.12395,-0.03838,-947.94785,-0.13396,-0.04344,1392.651561628,-2442.39865,-0.19474,-0.11265
21056,21217,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,APLWQPUOPNBZGS-UHFFFAOYSA-N,-2.634,296.05077,-48.30609,521.17655,6.12118,-1325.71045,-0.17359,-0.1176,-1325.75867,-0.1762,-0.12035,2346.205838059,-722.43485,-0.13323,-0.04279
21057,21218,Nc1cc(N)cc(c12)Nc3c(N2)c(N)cc(N)c3N,APZHHOCSRJUQNX-UHFFFAOYSA-N,-4.311,301.75122,-48.11165,534.07392,6.22702,-1325.73317,-0.17695,-0.1193,-1325.78038,-0.17613,-0.11911,2234.091673735,-4312.63332,-0.22724,-0.15834
21058,21219,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3F,AQKXRRWLSJLJRX-UHFFFAOYSA-N,-4.965,255.75035,-8.58119,467.36247,5.67954,-1365.31688,-0.17925,-0.08325,-1365.32669,-0.16651,-0.07366,1831.791178916,-1702.50323,-0.18661,-0.11728
21059,21220,Fc1cc(F)c(F)c(c12)Nc3c(N2)cccc3,AROSJQDNYMIWJA-UHFFFAOYSA-N,-4.58,370.0922,-41.21847,631.22587,7.02433,-3065.81985,-0.20867,-0.13745,-3065.86565,-0.19202,-0.12267,3983.486785048,-2442.39448,-0.1927,-0.11961
21060,21221,c1c(F)c(F)cc(c12)Nc3c(N2)cc(F)c(F)c3,AUTBWDVXJAOYGH-UHFFFAOYSA-N,-4.8,237.23939,-10.99796,438.30023,5.44103,-1067.88538,-0.16626,-0.07328,-1067.89801,-0.15925,-0.06864,1404.116408811,-947.89617,-0.12301,-0.03949
21061,21222,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,AXBWRGSBNMAQSA-UHFFFAOYSA-N,-0.496,278.20075,-27.27262,486.42278,5.83596,-1818.9762,-0.18279,-0.09441,-1819.00885,-0.17566,-0.08846,2277.626155475,-793.32343,-0.13252,-0.0366
21062,21223,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,AXQOSNYUSPZIRQ-UHFFFAOYSA-N,-2.89,242.46495,-36.99797,451.60672,5.55023,-793.32541,-0.14192,-0.03093,-793.36709,-0.15274,-0.03731,1270.805614366,-1890.89256,-0.19122,-0.13245
21063,21224,Nc1ccc(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,AZBTUONACZIDGW-UHFFFAOYSA-N,-4.168,227.79279,-44.07219,423.99809,5.32365,-872.74302,-0.12855,-0.03694,-872.79405,-0.13783,-0.04693,1263.422493665,-1514.1328,-0.18428,-0.12168
21064,21225,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)cc(c3)O,AZXZJTYZENMSEU-UHFFFAOYSA-N,-2.813,295.5015,-34.53916,523.80585,6.14275,-1818.97121,-0.17905,-0.10006,-1819.01084,-0.16882,-0.09411,2154.195368858,-1325.71734,-0.17653,-0.11154
21065,21226,c1c(F)cc(F)c(c12)Nc3c(N2)cc(F)c(F)c3,BARSVZFXFGRNDP-UHFFFAOYSA-N,-4.939,231.16455,-12.6981,427.9415,5.35602,-968.73249,-0.16064,-0.06643,-968.74746,-0.15514,-0.06354,1269.911804672,-3689.23796,-0.2273,-0.14641
21066,21227,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,BFKAEYDEKCJTNS-UHFFFAOYSA-N,-0.603,231.53453,-12.65509,429.93167,5.37235,-968.73892,-0.16069,-0.06756,-968.75347,-0.15528,-0.06439,1262.406212969,-3065.81164,-0.21323,-0.12907
21067,21228,OS(=O)(=O)c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,BGRUCJXHHDHRGD-UHFFFAOYSA-N,-1.121,219.88452,-15.997,412.96835,5.23314,-770.43584,-0.14958,-0.05685,-770.45466,-0.14741,-0.05671,1005.06206037,-793.31389,-0.13689,-0.03791
21068,21229,c1cc(O)cc(c12)Nc3c(N2)c(O)ccc3,BIAOVFOCOWKKPL-UHFFFAOYSA-N,-3.354,349.07299,-35.07238,614.39279,6.88618,-3065.81787,-0.20995,-0.12967,-3065.85901,-0.19044,-0.1143,4107.105085055,-793.32239,-0.12196,-0.02795
21069,21230,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,BKAVOPDNHPNARE-UHFFFAOYSA-N,-0.387,214.3077,-18.58514,402.72494,5.14907,-627.42582,-0.14364,-0.0425,-627.448,-0.15124,-0.05062,918.107553529,-797.58592,-0.12879,-0.03917
21070,21231,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,BLCWHDSWYDXULR-UHFFFAOYSA-N,-2.97,215.94826,-20.90887,406.05626,5.17641,-627.42374,-0.13018,-0.03918,-627.44874,-0.13709,-0.04736,903.653784003,-968.73847,-0.16072,-0.06741
21071,21232,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,BLHFEIBEDQNSIU-UHFFFAOYSA-N,-1.316,233.24195,-30.73575,432.68657,5.39496,-738.0259,-0.13215,-0.03349,-738.06259,-0.14388,-0.04481,1147.510945451,-3689.22117,-0.22628,-0.14881
21072,21233,c1c(O)c(O)c(O)c(c12)Nc3c(N2)cc(O)c(c3)O,BMIVQYFEJASFPY-UHFFFAOYSA-N,-2.884,401.89959,-46.71958,693.06578,7.53183,-3689.23453,-0.22547,-0.14909,-3689.28688,-0.20566,-0.12915,5147.167826497,-1137.33336,-0.17131,-0.11301
21073,21234,c1ccc(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,BPSKUOPJDORPJP-UHFFFAOYSA-N,-3.512,241.30984,-33.99121,441.89249,5.47051,-793.32414,-0.13691,-0.03466,-793.36347,-0.14819,-0.04597,1283.550111158,-2442.40083,-0.19976,-0.11863
21074,21235,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,BPUFVHMIOOAADZ-UHFFFAOYSA-N,-2.642,362.70883,-41.77053,619.84395,6.93092,-3065.8037,-0.20999,-0.13739,-3065.85245,-0.18983,-0.12266,4002.731837096,-848.62469,-0.13709,-0.03144
21075,21236,O=C(O)c(c1)cc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,BQFYAQITLUTIBH-UHFFFAOYSA-N,-2.874,299.35378,-41.21945,535.09782,6.23543,-1818.97244,-0.18257,-0.09835,-1819.02046,-0.16797,-0.0889,2035.752663034,-959.21688,-0.12873,-0.03976
21076,21237,O=C(O)c(c1)ccc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,BRWJBALECAAUOL-UHFFFAOYSA-N,-2.611,223.49853,-23.32382,417.17352,5.26765,-682.72422,-0.13872,-0.03845,-682.75182,-0.14694,-0.04719,1029.042786097,-3689.2367,-0.22341,-0.14556
21077,21238,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,BTVOOYVVUQGDFZ-UHFFFAOYSA-N,-0.528,413.11612,-36.27091,651.38445,7.18976,-4312.62505,-0.23784,-0.17052,-4312.66593,-0.22017,-0.15375,6677.132032856,-793.31867,-0.12496,-0.03913
21078,21239,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,BUXZKBOJMJCDHF-UHFFFAOYSA-N,-0.598,227.08138,-39.25613,421.61633,5.30411,-872.74259,-0.12911,-0.04524,-872.78805,-0.142,-0.05623,1293.223462685,-1067.87945,-0.16471,-0.07167
21079,21240,c1cccc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,BVIJPGYVCMKIGF-UHFFFAOYSA-N,-3.448,296.90711,-44.16849,520.05244,6.11195,-1325.73175,-0.17558,-0.11786,-1325.7764,-0.17881,-0.12337,2299.471917199,-722.43292,-0.13396,-0.03897
21080,21241,c1c(N)c(N)cc(c12)Nc3c(N2)ccc(N)c3N,CBCROEJPRKJQAJ-UHFFFAOYSA-N,-3.584,237.50499,-46.51025,438.3586,5.44151,-1023.05329,-0.1215,-0.0686,-1023.10617,-0.13096,-0.03981,1529.124879563,-869.58477,-0.15638,-0.06293
21081,21242,c1c(O)c(O)cc(c12)Nc3c(N2)cc(O)cc3,CBLIVXXAZREKRG-UHFFFAOYSA-N,-3.471,391.30994,-39.07933,691.43744,7.51847,-3689.23684,-0.22015,-0.14653,-3689.28037,-0.2018,-0.13005,5189.753647354,-903.91877,-0.12705,-0.03147
21082,21243,Fc1ccc(F)c(c12)Nc3c(N2)cc(F)c(F)c3,CBNBWXIEXBNMQG-UHFFFAOYSA-N,-4.8,327.29674,-35.80974,573.99666,6.55466,-2442.40068,-0.19665,-0.11787,-2442.44238,-0.18038,-0.10523,3000.078983083,-848.61852,-0.12726,-0.03205
21083,21244,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,CEUOQLBFLPTCEW-UHFFFAOYSA-N,-0.494,251.40302,-41.31774,460.76103,5.62536,-848.62179,-0.12523,-0.03024,-848.67006,-0.13791,-0.03606,1391.381597783,-872.7349,-0.13344,-0.05913
21084,21245,c1cccc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,CGNBNXWGSFKFCF-UHFFFAOYSA-N,-3.03,275.69216,-36.74872,493.79506,5.89646,-1137.3313,-0.16854,-0.10593,-1137.36818,-0.17076,-0.11137,1850.389924298,-2442.39672,-0.18981,-0.10977
21085,21246,c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,CHGUDFLCQYERLN-UHFFFAOYSA-N,-1.05,242.91016,-34.95269,446.5228,5.50851,-793.32212,-0.13525,-0.03165,-793.36357,-0.14647,-0.04123,1259.737619357,-647.28093,-0.13718,-0.04593
21086,21247,c1c(N)cc(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,CJGSJXMMQCHYIG-UHFFFAOYSA-N,-4.124,237.57591,-49.63398,438.01442,5.43868,-1023.05013,-0.12444,-0.0356,-1023.10811,-0.13789,-0.04755,1552.002697259,-770.43515,-0.15218,-0.0603
21087,21248,Nc1c(N)cc(N)c(c12)Nc3c(N2)c(N)c(N)c(N)c3N,CLTTUXCMMDNZIV-UHFFFAOYSA-N,-4.522,225.89893,-14.36691,422.40608,5.31059,-869.59087,-0.15576,-0.06083,-869.60757,-0.15177,-0.05933,1129.247689036,-1023.05184,-0.12101,-0.03888
21088,21249,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,CMFZCZAHNTZKES-UHFFFAOYSA-N,-0.433,234.54156,-31.92452,435.17297,5.41536,-738.02391,-0.12615,-0.03026,-738.06373,-0.1386,-0.04164,1132.945520658,-793.32176,-0.12684,-0.03258
21089,21250,Nc1ccc(N)c(c12)Nc3c(N2)c(N)ccc3N,COQVZTRUJRPDNO-UHFFFAOYSA-N,-3.472,241.96415,-50.66411,443.82169,5.48634,-1098.19784,-0.12407,-0.05842,-1098.25751,-0.13244,-0.04509,1680.87959321,-1266.17152,-0.17378,-0.0773
21090,21251,c1c(F)c(F)c(F)c(c12)Nc3c(N2)ccc(F)c3F,CPUOUEKGJGAESF-UHFFFAOYSA-N,-4.98,244.34072,-12.706,449.51026,5.53303,-1167.02624,-0.16837,-0.07639,-1167.04107,-0.15824,-0.07153,1521.691602776,-947.8962,-0.1246,-0.03834
21091,21252,c1cc(O)cc(c12)Nc3c(N2)cc(O)cc3,CTIMIAOURVCZSR-UHFFFAOYSA-N,-3.227,236.74237,-9.53054,436.60531,5.42712,-1067.89117,-0.16812,-0.07627,-1067.90176,-0.16214,-0.07211,1414.876118536,-1818.97305,-0.17996,-0.09675
21092,21253,c1cc(F)c(F)c(c12)Nc3c(N2)c(F)ccc3,CUHVJGWHXFYZFM-UHFFFAOYSA-N,-4.487,259.48436,-44.09348,468.29724,5.68721,-903.92053,-0.13498,-0.03298,-903.97158,-0.14649,-0.03438,1537.478462663,-869.59043,-0.15807,-0.06672
21093,21254,Nc1c(N)c(N)cc(c12)Nc3c(N2)cc(N)c(N)c3N,CXDFOQCKUMUGNO-UHFFFAOYSA-N,-4.053,384.66265,-40.70297,646.46698,7.14941,-3689.22256,-0.22186,-0.14683,-3689.26992,-0.19946,-0.12998,5205.438264013,-770.43685,-0.15244,-0.06003
21094,21255,Nc1c(N)ccc(c12)Nc3c(N2)c(N)cc(N)c3N,CYCZFQJQCYZODL-UHFFFAOYSA-N,-4.145,346.87903,-26.93826,645.04385,7.13773,-3065.79244,-0.20012,-0.14992,-3065.82174,-0.18885,-0.14336,4297.259624823,-1167.0378,-0.17193,-0.07997
21095,21256,Oc1c(O)c(O)cc(c12)Nc3c(N2)c(O)c(O)cc3,CZAXGSTVTASYMQ-UHFFFAOYSA-N,-2.848,324.62736,-64.03696,570.25194,6.52393,-1514.10277,-0.18267,-0.11635,-1514.16871,-0.17861,-0.11764,2666.098145319,-947.89524,-0.12395,-0.03841
21096,21257,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)cccc3,CZEABGGGEKQJTR-UHFFFAOYSA-N,-3.04,292.05355,-30.22824,512.17642,6.04731,-1818.9738,-0.17578,-0.09456,-1819.00818,-0.16805,-0.08942,2161.962499715,-1325.71088,-0.17364,-0.11748
21097,21258,OS(=O)(=O)c1cccc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,CZPNOJGMYTVLJT-UHFFFAOYSA-N,-1.23,291.17018,-47.17817,508.86351,6.02013,-1325.7129,-0.18668,-0.12744,-1325.76288,-0.18,-0.1225,2284.791780931,-1325.73375,-0.17687,-0.11931
21098,21259,c1ccc(O)c(c12)Nc3c(N2)cccc3,DACNFQAXWSXPRW-UHFFFAOYSA-N,-3.375,278.43724,-42.83939,501.62461,5.96072,-1137.32402,-0.17251,-0.10461,-1137.36947,-0.17189,-0.10871,1816.686164098,-1365.31681,-0.17926,-0.08331
21099,21260,Fc1ccc(F)c(c12)Nc3c(N2)cccc3,DAMPOEVZPYKHIB-UHFFFAOYSA-N,-4.21,227.44409,-40.15342,423.38029,5.31858,-872.74157,-0.12638,-0.03874,-872.78787,-0.13589,-0.04736,1266.777932228,-3065.81958,-0.20868,-0.13744
21100,21261,Oc1c(O)c(O)cc(c12)Nc3c(N2)c(O)c(O)c(c3)O,DAZCGZVLGPKJDK-UHFFFAOYSA-N,-2.781,304.30642,-48.15589,539.96884,6.2754,-1325.7466,-0.17932,-0.10976,-1325.79318,-0.17815,-0.10945,2212.976492168,-1067.88529,-0.16618,-0.07328
21101,21262,Nc1ccc(N)c(c12)Nc3c(N2)cc(N)cc3N,DEYANDHSWWXBOP-UHFFFAOYSA-N,-3.567,216.81325,-27.97945,407.74824,5.1903,-722.43191,-0.13185,-0.03905,-722.46463,-0.13711,-0.04564,1016.467183629,-1818.97635,-0.1829,-0.09444
21102,21263,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)c(F)c3,DGISBRGZAGLUDN-UHFFFAOYSA-N,-5.066,231.17309,-12.36362,428.22791,5.35837,-968.73158,-0.16032,-0.06622,-968.74603,-0.15534,-0.06339,1272.678497823,-793.3255,-0.14183,-0.03091
21103,21264,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)cc(c3)O,DHQUHJYIAHRNNV-UHFFFAOYSA-N,-2.911,241.24817,-34.89122,444.67118,5.49331,-793.32265,-0.13206,-0.03198,-793.36257,-0.14294,-0.04146,1273.70984818,-872.74301,-0.12853,-0.03694
21104,21265,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)cccc3S(=O)(=O)O,DHWVCMQIDDCZRF-UHFFFAOYSA-N,-2.083,227.41932,-37.81906,423.33113,5.31818,-872.74272,-0.12738,-0.03993,-872.7871,-0.13479,-0.04306,1260.725213096,-1818.97128,-0.17897,-0.1
21105,21266,Fc1ccc(F)c(c12)Nc3c(N2)c(F)ccc3,DJXIMTSIHVCUBW-UHFFFAOYSA-N,-4.505,225.54509,-14.44846,420.62136,5.29594,-869.58445,-0.15483,-0.06026,-869.60126,-0.1512,-0.05889,1134.387973707,-968.73241,-0.1607,-0.06646
21106,21267,c1ccc(F)c(c12)Nc3c(N2)c(F)ccc3,DKKORKXXUSFGBN-UHFFFAOYSA-N,-4.204,216.34216,-24.6761,405.43274,5.17129,-722.43576,-0.13456,-0.04121,-722.4643,-0.14148,-0.04948,1030.052320939,-968.73886,-0.16065,-0.06755
21107,21268,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3F,DMZUVWAMVSLYKR-UHFFFAOYSA-N,-4.943,230.6399,-10.62413,427.05712,5.34876,-968.73761,-0.16215,-0.06967,-968.74966,-0.15798,-0.06745,1280.295199475,-770.43589,-0.14949,-0.05685
21108,21269,Oc1cc(O)c(O)c(c12)Nc3c(N2)cc(O)c(c3)O,DOFPYUULJHKDAJ-UHFFFAOYSA-N,-2.906,222.21539,-34.15631,415.36899,5.25284,-797.58855,-0.1312,-0.04292,-797.62837,-0.14038,-0.05177,1145.80072949,-3065.81754,-0.20998,-0.12969
21109,21270,c1cccc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,DOIZNEGUTNHIRK-UHFFFAOYSA-N,-2.773,231.94176,-12.94865,430.99762,5.3811,-968.74476,-0.16061,-0.06857,-968.75975,-0.15539,-0.06516,1259.478569139,-627.42584,-0.14369,-0.04251
21110,21271,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)ccc3C(=O)O,DTDYEALNIFXZEP-UHFFFAOYSA-N,-2.629,250.30799,-28.82416,450.50836,5.54122,-948.93526,-0.15722,-0.09094,-948.96607,-0.16057,-0.09984,1488.229559124,-627.42375,-0.13013,-0.03918
21111,21272,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)c(F)c3F,DTYUBOANKISPLV-UHFFFAOYSA-N,-5.102,230.8667,-11.04999,427.62556,5.35342,-968.72226,-0.16003,-0.06484,-968.73511,-0.15539,-0.06294,1281.382460867,-738.0259,-0.13211,-0.03348
21112,21273,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,DUZCMDJUOHAAHN-UHFFFAOYSA-N,-0.65,345.66392,-69.71234,598.72333,6.75759,-1702.49671,-0.18736,-0.1295,-1702.5663,-0.1862,-0.12743,3197.007111183,-3689.2347,-0.22548,-0.14911
21113,21274,Fc1cc(F)c(F)c(c12)Nc3c(N2)ccc(F)c3F,FANZZEVILOUBKQ-UHFFFAOYSA-N,-4.917,255.40851,-36.79663,467.72609,5.68252,-948.91589,-0.16151,-0.0944,-948.95587,-0.15938,-0.10398,1441.423839831,-793.32415,-0.1369,-0.03465
21114,21275,c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)cccc3S(=O)(=O)O,FFWMIVJPNXVFDK-UHFFFAOYSA-N,-1.911,367.84173,-45.38467,648.14243,7.16316,-3065.815,-0.20933,-0.12562,-3065.86616,-0.1952,-0.11426,4042.346347022,-3065.80345,-0.21002,-0.13737
21115,21276,c1c(N)cc(N)c(c12)Nc3c(N2)ccc(N)c3N,FGTHTFHQBKMHIW-UHFFFAOYSA-N,-3.584,406.23289,-47.96258,691.75126,7.52105,-3689.22113,-0.2191,-0.14735,-3689.27443,-0.19838,-0.13142,5065.892373843,-1818.97248,-0.18255,-0.09835
21116,21277,c1c(O)cc(O)c(c12)Nc3c(N2)c(O)cc(c3)O,FIUUWANOABQUBX-UHFFFAOYSA-N,-3.062,237.55905,-48.54127,437.94101,5.43808,-1023.05144,-0.12213,-0.03706,-1023.10725,-0.13395,-0.04364,1540.533920304,-682.72404,-0.13864,-0.03844
21117,21278,c1cccc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,FLLKVXHECDZDIS-UHFFFAOYSA-N,-2.01,395.83567,-39.40098,684.5528,7.46197,-3689.21033,-0.2162,-0.15763,-3689.25467,-0.19908,-0.14551,5220.106969828,-4312.62558,-0.23783,-0.17047
21118,21279,c1cc(F)c(F)c(c12)Nc3c(N2)ccc(F)c3F,FLRIDUDUSCBUQZ-UHFFFAOYSA-N,-4.695,224.95097,-12.44839,419.20571,5.28432,-869.59069,-0.15654,-0.06386,-869.60506,-0.15397,-0.06316,1145.542510544,-872.74264,-0.12911,-0.04525
21119,21280,c1cc(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3,FLZZNVPRJNDVQD-UHFFFAOYSA-N,-4.825,348.37459,-33.55866,606.61403,6.82234,-3065.80643,-0.21193,-0.14157,-3065.84565,-0.19388,-0.12815,4196.362239442,-1325.73257,-0.17549,-0.11784
21120,21281,c1cc(F)cc(c12)Nc3c(N2)ccc(F)c3,FRJVUXMTXRYEFM-UHFFFAOYSA-N,-4.287,427.61847,-43.63327,751.98861,8.0154,-4312.6377,-0.2286,-0.15795,-4312.68641,-0.20842,-0.14127,6395.828203933,-1023.05332,-0.12151,-0.07067
21121,21282,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,FSVAYDACMVENIJ-UHFFFAOYSA-N,-0.637,419.76604,-46.236,709.76362,7.66887,-4312.62321,-0.23215,-0.15836,-4312.67598,-0.20726,-0.13844,6383.252348351,-3689.23704,-0.22018,-0.14652
21122,21283,c1cccc(c12)Nc3c(N2)cccc3N,FSYNAMQXAHUTES-UHFFFAOYSA-N,-3.433,222.12021,-32.92568,415.2061,5.2515,-797.58959,-0.1309,-0.03969,-797.628,-0.13835,-0.04808,1138.596642007,-2442.40076,-0.19674,-0.11786
21123,21284,c1cccc(c12)Nc3c(N2)ccc(c3)N,FTDHKHKLYQBIOM-UHFFFAOYSA-N,-3.269,227.8695,-41.89259,425.44554,5.33553,-872.73893,-0.12478,-0.05331,-872.78782,-0.13082,-0.0407,1242.722777591,-848.62128,-0.12522,-0.03026
21124,21285,Nc1cccc(c12)Nc3c(N2)cc(N)cc3N,FTFXKKPJFKQXOL-UHFFFAOYSA-N,-3.366,241.91134,-51.30528,443.45097,5.4833,-1098.19886,-0.12611,-0.05122,-1098.25881,-0.1359,-0.04561,1693.220219522,-1137.33221,-0.1686,-0.10595
21125,21286,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,FTINJXHTPDOKCE-UHFFFAOYSA-N,-0.449,233.98936,-29.80165,434.4356,5.40931,-738.02307,-0.13106,-0.03607,-738.05844,-0.14161,-0.04645,1144.444386308,-793.32211,-0.13523,-0.03163
21126,21287,Nc1cccc(c12)Nc3c(N2)c(N)cc(N)c3N,FWEAIRLZNMOOQP-UHFFFAOYSA-N,-3.511,233.39903,-33.21473,431.26839,5.38332,-738.02291,-0.13046,-0.03362,-738.06226,-0.14311,-0.04443,1149.416883727,-1023.05008,-0.12459,-0.03572
21127,21288,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,FWGLABNSSYRKRX-UHFFFAOYSA-N,-0.684,226.9086,-36.17456,421.41865,5.30249,-872.74561,-0.12882,-0.03619,-872.78727,-0.13822,-0.04626,1276.066717707,-869.59084,-0.15574,-0.06083
21128,21289,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)ccc(c3)S(=O)(=O)O,FWTOXLDINLQBFI-UHFFFAOYSA-N,-2.101,236.81976,-40.19954,445.29233,5.49841,-1023.05193,-0.15011,-0.04351,-1023.10123,-0.15736,-0.04686,1535.514398716,-738.02382,-0.12613,-0.03024
21129,21290,c1cccc(c12)Nc3c(N2)ccc(N)c3N,FXFRYAMALZHHFP-UHFFFAOYSA-N,-3.236,359.37601,-35.46315,610.64632,6.85544,-3065.82899,-0.212,-0.13298,-3065.86964,-0.18913,-0.11549,3964.875608117,-1098.19787,-0.12403,-0.05846
21130,21291,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,FZDQWFIKWBXVFN-UHFFFAOYSA-N,-0.323,242.81435,-34.41657,447.53068,5.51678,-793.3216,-0.12905,-0.03125,-793.36295,-0.14204,-0.04318,1266.42224484,-1167.02652,-0.1684,-0.11033
21131,21292,Oc1ccc(O)c(c12)Nc3c(N2)c(O)ccc3O,GETMOKKTJBPQRJ-UHFFFAOYSA-N,-2.933,231.16062,-12.19457,428.47745,5.36042,-968.73191,-0.1604,-0.06608,-968.74593,-0.15536,-0.06336,1270.341168562,-1067.89105,-0.16811,-0.07628
21132,21293,O=C(O)c1cccc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,GFWJXZYTAXZJCT-UHFFFAOYSA-N,-2.787,322.0371,-58.98371,563.18757,6.46595,-1514.11104,-0.18269,-0.12601,-1514.16959,-0.18254,-0.12557,2737.664636143,-903.92037,-0.13496,-0.03299
21133,21294,c1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)c(c3)O,GGLNXGPPWHNKRF-UHFFFAOYSA-N,-2.782,244.46006,-12.73167,449.40774,5.53219,-1167.02511,-0.16826,-0.07161,-1167.04002,-0.15804,-0.06452,1522.537751748,-3689.22258,-0.22183,-0.14686
21134,21295,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,GGWSXQSOBJFDTB-UHFFFAOYSA-N,-0.442,301.59492,-47.35072,534.97067,6.23438,-1325.73293,-0.18032,-0.12216,-1325.78001,-0.18052,-0.12354,2243.676819891,-3065.7925,-0.20015,-0.14996
21135,21296,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,GHGNGMQOFKEIPM-UHFFFAOYSA-N,-1.359,226.95385,-38.21892,421.5092,5.30323,-872.74337,-0.12846,-0.04076,-872.78749,-0.13981,-0.05121,1285.560000999,-1514.10379,-0.1828,-0.1166
21136,21297,Nc1cc(N)cc(c12)Nc3c(N2)cc(N)c(N)c3N,GHZGQVPVCQWLSF-UHFFFAOYSA-N,-4.134,218.9188,-13.94282,410.3186,5.21139,-770.43636,-0.1509,-0.05766,-770.4525,-0.14994,-0.05869,1018.940273186,-1818.97384,-0.17578,-0.09454
21137,21298,O=C(O)c1cccc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,GKGGOOMQLGZPJC-UHFFFAOYSA-N,-3.185,241.34835,-34.38397,440.8574,5.46201,-793.32599,-0.13765,-0.03256,-793.36498,-0.14758,-0.03814,1275.187059725,-1325.7135,-0.18677,-0.12744
21138,21299,c1c(N)ccc(c12)Nc3c(N2)cc(N)c(N)c3N,GLTQNLNWGRDNOV-UHFFFAOYSA-N,-3.661,254.99158,-31.70353,465.31179,5.66271,-948.93711,-0.16215,-0.09721,-948.96955,-0.16179,-0.10173,1433.786105383,-1137.32469,-0.17258,-0.1046
21139,21300,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3O,GMNFXDFNAXIDGM-UHFFFAOYSA-N,-2.765,232.13786,-14.27678,431.02338,5.38131,-968.73151,-0.15905,-0.06407,-968.74837,-0.15283,-0.06017,1254.612771065,-872.74157,-0.12632,-0.03868
21140,21301,c1c(F)cc(F)c(c12)Nc3c(N2)ccc(F)c3,GPMCEKUOJFTEAD-UHFFFAOYSA-N,-4.587,260.36169,-39.64098,469.42058,5.69643,-903.92054,-0.1286,-0.03602,-903.96819,-0.14057,-0.03776,1547.450729409,-1325.74757,-0.17934,-0.10971
21141,21302,c1cc(N)cc(c12)Nc3c(N2)cc(N)cc3N,GRAUYFWQMNXIMV-UHFFFAOYSA-N,-3.388,232.71857,-46.69904,431.02934,5.38136,-947.8968,-0.12628,-0.03663,-947.9511,-0.13779,-0.04709,1405.328921901,-722.43193,-0.13185,-0.03907
21142,21303,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)c(c3)O,GRMGMBSQEFFROF-UHFFFAOYSA-N,-2.697,299.30088,-41.09528,535.68651,6.24026,-1818.97186,-0.18183,-0.10002,-1819.01986,-0.16732,-0.09134,2040.040063148,-968.73154,-0.16029,-0.06621
21143,21304,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)c(F)c3,GSOOHLKJTCVGAC-UHFFFAOYSA-N,-5.083,284.6565,-28.09853,506.24457,5.99863,-1818.98134,-0.1802,-0.10637,-1819.01303,-0.16604,-0.10128,2187.808930327,-793.32264,-0.13204,-0.03199
21144,21305,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)ccc3F,GVAFGDPOSXGEEI-UHFFFAOYSA-N,-4.982,234.87203,-32.65589,435.80789,5.42057,-738.02433,-0.13537,-0.03304,-738.06298,-0.14648,-0.0432,1132.99638786,-872.74277,-0.12737,-0.03995
21145,21306,Nc1c(N)cc(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,HAPQAAMCDCPNPO-UHFFFAOYSA-N,-4.386,241.42181,-31.83789,444.10867,5.4887,-793.32415,-0.13455,-0.03193,-793.36228,-0.1452,-0.04179,1269.4407328,-869.58445,-0.15483,-0.06026
21146,21307,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,HBIBYJGSPPQHFM-UHFFFAOYSA-N,-0.482,233.37325,-30.75568,432.50807,5.39349,-738.02453,-0.12784,-0.02876,-738.06101,-0.13909,-0.03979,1138.917202178,-722.43576,-0.13454,-0.04122
21147,21308,c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,HBYKHSXAJWZOIO-UHFFFAOYSA-N,-0.526,226.94728,-36.96549,422.09097,5.308,-872.74413,-0.12695,-0.03882,-872.78673,-0.13634,-0.04619,1278.226947819,-968.73753,-0.16214,-0.06967
21148,21309,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,HEFBSHLGJJXUIJ-UHFFFAOYSA-N,-2.909,426.81607,-43.23798,761.73723,8.09541,-4312.62372,-0.23109,-0.16554,-4312.6726,-0.2118,-0.14858,6483.177163407,-797.58857,-0.13121,-0.04294
21149,21310,OS(=O)(=O)c1cccc(c12)Nc3c(N2)cccc3S(=O)(=O)O,HEPGXLQWKZKWEF-UHFFFAOYSA-N,-1.956,305.0515,-59.26362,545.82396,6.32345,-1325.70465,-0.17946,-0.1135,-1325.76789,-0.17272,-0.11594,2173.039958897,-968.74468,-0.1606,-0.06857
21150,21311,c1cc(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,HETHJQLLWHEGPE-UHFFFAOYSA-N,-2.656,244.26332,-39.50481,448.54624,5.52512,-793.31966,-0.11391,-0.02988,-793.3662,-0.12663,-0.04084,1261.226328075,-948.93571,-0.15724,-0.09098
21151,21312,c1cc(C(=O)O)cc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,HEUGGACHSQNXII-UHFFFAOYSA-N,-3.034,342.22359,-71.70993,587.52574,6.66569,-1702.49153,-0.18453,-0.12033,-1702.56573,-0.18202,-0.12182,3206.87466872,-968.72232,-0.16008,-0.11971
21152,21313,Oc1ccc(O)c(c12)Nc3c(N2)cc(O)c(c3)O,HHAMDDWGXNQYNX-UHFFFAOYSA-N,-3.031,232.95593,-28.86036,431.2527,5.38319,-738.02317,-0.13591,-0.03905,-738.05705,-0.14785,-0.04982,1161.470867713,-1702.49737,-0.18738,-0.12956
21153,21314,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,HHECWZJDIAVWCT-UHFFFAOYSA-N,-2.628,298.21662,-47.7994,526.41372,6.16416,-1325.72354,-0.17336,-0.10675,-1325.77054,-0.17384,-0.10893,2282.375325086,-948.91618,-0.16161,-0.0944
21154,21315,c1c(O)c(O)cc(c12)Nc3c(N2)cccc3,HKQKTWCFSCWCPY-UHFFFAOYSA-N,-3.332,227.89845,-44.79794,424.54081,5.32811,-872.74165,-0.12595,-0.03942,-872.79353,-0.13623,-0.0488,1264.24109425,-3065.81487,-0.20942,-0.12564
21155,21316,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cccc3F,HORGHAUZYMVHED-UHFFFAOYSA-N,-4.806,323.02115,-54.696,561.85531,6.45502,-1514.13141,-0.18352,-0.12579,-1514.18594,-0.18452,-0.1287,2710.998616046,-3689.22126,-0.21911,-0.14735
21156,21317,Nc1cccc(c12)Nc3c(N2)cc(N)c(N)c3N,HPTYLPNLGPZHHI-UHFFFAOYSA-N,-3.535,221.71039,-33.11768,413.71056,5.23923,-797.59007,-0.13156,-0.0453,-797.62795,-0.14259,-0.05532,1162.325686434,-1023.05143,-0.12211,-0.0371
21157,21318,Oc1c(O)c(O)cc(c12)Nc3c(N2)cc(O)cc3,HQTYVCVYIHMCHX-UHFFFAOYSA-N,-3.18,324.24895,-58.51761,567.46927,6.50109,-1514.12466,-0.18298,-0.11373,-1514.18204,-0.18163,-0.11366,2689.648080052,-3689.21058,-0.21619,-0.15764
21158,21319,c1ccc(F)c(c12)Nc3c(N2)cc(F)c(F)c3,HUONKEXHVCWXBP-UHFFFAOYSA-N,-4.504,355.41585,-34.43189,619.49747,6.92808,-3065.81975,-0.21181,-0.13891,-3065.85824,-0.19654,-0.12446,4160.183003892,-869.59063,-0.15651,-0.06386
21159,21320,c1cc(O)c(O)c(c12)Nc3c(N2)cccc3,HXTRVHGTOMVCEN-UHFFFAOYSA-N,-3.341,219.48869,-15.48239,411.60396,5.22194,-770.42864,-0.14908,-0.05316,-770.44682,-0.14742,-0.05397,1013.246691127,-3065.80634,-0.21192,-0.1415
21160,21321,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)ccc3,ICORFRVGIGSXQS-UHFFFAOYSA-N,-4.707,227.44121,-41.73464,423.08815,5.31619,-872.74279,-0.12815,-0.04199,-872.79103,-0.13952,-0.05238,1278.209437095,-4312.63805,-0.22863,-0.15796
21161,21322,Oc1ccc(O)c(c12)Nc3c(N2)cc(O)cc3,IEACNTQSCPERDD-UHFFFAOYSA-N,-3.52,224.06819,-24.00632,416.54547,5.26249,-682.72301,-0.13206,-0.04167,-682.75144,-0.14011,-0.05086,1036.951502901,-4312.6238,-0.23212,-0.15835
21162,21323,c1c(F)cc(F)c(c12)Nc3c(N2)cc(F)cc3F,IFLFYPYBEVUWOK-UHFFFAOYSA-N,-4.817,243.31024,-37.51235,449.39912,5.53211,-793.32489,-0.12534,-0.02798,-793.37019,-0.13915,-0.03914,1262.137265705,-797.5896,-0.13089,-0.03969
21163,21324,c1ccc(C(=O)O)c(c12)Nc3c(N2)cccc3C(=O)O,IGUHJOJPXKGUGZ-UHFFFAOYSA-N,-3.353,355.13062,-28.34547,617.77472,6.91394,-3065.83039,-0.2106,-0.13123,-3065.86151,-0.19198,-0.11566,4022.562356352,-872.73897,-0.12479,-0.05313
21164,21325,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)cccc3,IJEYPIHRAPAOIB-UHFFFAOYSA-N,-4.79,370.13517,-41.25779,631.03938,7.0228,-3065.82003,-0.20914,-0.13647,-3065.86582,-0.19258,-0.12148,3980.179420219,-1098.19885,-0.12624,-0.05124
21165,21326,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,IJMILYTZZBCIIV-UHFFFAOYSA-N,-2.964,251.81413,-38.82511,459.28902,5.61328,-848.62294,-0.12683,-0.0342,-848.6696,-0.13987,-0.03849,1402.459479139,-738.02288,-0.13104,-0.03606
21166,21327,c1cccc(c12)Nc3c(N2)cc(C(=O)O)c(c3)C(=O)O,ILMLQUFAPRVEBO-UHFFFAOYSA-N,-3.405,237.55628,-48.22369,438.05143,5.43899,-1023.05149,-0.12272,-0.03708,-1023.10704,-0.1342,-0.04302,1541.178062792,-738.02277,-0.13045,-0.03362
21167,21328,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,INOISURJEZJLFE-UHFFFAOYSA-N,-0.644,243.28639,-9.34216,448.03802,5.52094,-1167.03784,-0.17234,-0.07875,-1167.04836,-0.16375,-0.07253,1545.203149753,-872.74558,-0.12882,-0.03619
21168,21329,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IOJAHXBNCYOUFK-UHFFFAOYSA-N,-0.594,259.20564,-45.8538,467.36162,5.67953,-903.92372,-0.13281,-0.03283,-903.97473,-0.145,-0.03277,1532.324346097,-1023.05189,-0.15012,-0.04352
21169,21330,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)c(O)c(c3)O,IOPLHXOUVQOVFY-UHFFFAOYSA-N,-2.821,237.27141,-11.16191,437.98856,5.43847,-1067.88545,-0.16619,-0.07335,-1067.89814,-0.15931,-0.06849,1404.35374342,-3065.82885,-0.21206,-0.13302
21170,21331,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IQWJNDWIJDTHOE-UHFFFAOYSA-N,-0.481,242.85295,-34.52562,447.16536,5.51378,-793.32251,-0.12636,-0.02885,-793.36336,-0.13752,-0.0399,1264.687395867,-793.32163,-0.12908,-0.03126
21171,21332,c1c(F)cc(F)c(c12)Nc3c(N2)cccc3F,IRPFTOJHISIRIL-UHFFFAOYSA-N,-4.334,226.49657,-16.45278,423.18171,5.31695,-869.58407,-0.15374,-0.05861,-869.60356,-0.14883,-0.05593,1119.310408211,-968.7319,-0.16037,-0.06607
21172,21333,c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ITKIUNSCYAQLJS-UHFFFAOYSA-N,-0.591,237.22279,-10.94196,438.1339,5.43966,-1067.8856,-0.16664,-0.07224,-1067.89822,-0.1596,-0.06763,1403.398854175,-1514.11148,-0.18265,-0.12593
21173,21334,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ITQZWSJXYRWYNO-UHFFFAOYSA-N,-0.386,302.346,-50.03847,533.75562,6.22441,-1325.73689,-0.1769,-0.11436,-1325.78803,-0.1745,-0.11691,2223.248043981,-1167.025,-0.16828,-0.07152
21174,21335,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,IWTTZBGAUNDRNW-UHFFFAOYSA-N,-0.379,278.40972,-42.57783,501.49342,5.95964,-1137.3244,-0.17301,-0.10485,-1137.3692,-0.17174,-0.10823,1810.770393181,-1325.73361,-0.18029,-0.12212
21175,21336,Oc1c(O)ccc(c12)Nc3c(N2)cc(O)cc3,IXSATQBKWVHTSF-UHFFFAOYSA-N,-3.354,227.34915,-38.99951,423.21187,5.3172,-872.74278,-0.12649,-0.03496,-872.7876,-0.13445,-0.04185,1258.161971624,-872.74337,-0.12829,-0.04071
21176,21337,c1c(O)c(O)cc(c12)Nc3c(N2)cc(O)c(c3)O,IZUMPGYKEJIGKI-UHFFFAOYSA-N,-3.152,211.58456,-22.4842,399.25322,5.12058,-647.2787,-0.13671,-0.04359,-647.30488,-0.14163,-0.05014,903.999992928,-770.43641,-0.1509,-0.05766
21177,21338,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3O,JAOQZALMQRTVSQ-UHFFFAOYSA-N,-2.694,216.34426,-27.40509,405.69399,5.17344,-722.43639,-0.13377,-0.04506,-722.46739,-0.14259,-0.05398,1038.433396227,-793.32605,-0.13764,-0.03254
21178,21339,c1c(N)ccc(c12)Nc3c(N2)c(N)ccc3N,JBVPZIIRZTVPIU-UHFFFAOYSA-N,-3.375,425.52575,-38.71131,731.52062,7.84743,-4312.6346,-0.22744,-0.17127,-4312.67768,-0.20587,-0.15253,6368.801757169,-948.93743,-0.16218,-0.09721
21179,21340,c1ccc(N)c(c12)Nc3c(N2)cc(N)cc3N,JEZFFKQFNWEABY-UHFFFAOYSA-N,-3.371,359.22467,-41.71314,627.9472,6.99742,-3065.81741,-0.21555,-0.13106,-3065.86537,-0.19445,-0.11233,4050.74186608,-968.73151,-0.15911,-0.06411
21180,21341,Oc1c(O)ccc(c12)Nc3c(N2)c(O)c(O)cc3,JGBHGVFSPBRYNH-UHFFFAOYSA-N,-3.012,331.44305,-41.64187,579.30327,6.59821,-2442.40168,-0.1985,-0.12233,-2442.4497,-0.17674,-0.10859,2918.132480818,-903.92036,-0.1286,-0.03597
21181,21342,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)cc(O)c(c3)O,JHTAHLWUDRUISR-UHFFFAOYSA-N,-2.783,237.54573,-11.00192,439.54584,5.45125,-1067.89176,-0.16653,-0.0728,-1067.90428,-0.15943,-0.06811,1399.870324152,-947.89678,-0.12625,-0.03667
21182,21343,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,JJVLPIZJBOIQCX-UHFFFAOYSA-N,-0.681,255.01976,-32.17017,464.34339,5.65476,-948.93742,-0.16273,-0.09184,-948.97065,-0.16304,-0.09471,1438.626102594,-1818.9719,-0.1818,-0.10002
21183,21344,c1c(N)ccc(c12)Nc3c(N2)c(N)cc(N)c3N,JKIJQBBPLSLIEB-UHFFFAOYSA-N,-3.559,232.70415,-45.5804,431.48219,5.38507,-947.89702,-0.12366,-0.03797,-947.94983,-0.13374,-0.04338,1396.24549022,-1818.98141,-0.18027,-0.10638
21184,21345,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)ccc3,JKTNNWDDKUGCIT-UHFFFAOYSA-N,-4.808,230.2192,-9.64122,425.9641,5.33979,-968.74418,-0.164,-0.07335,-968.75478,-0.1604,-0.0713,1287.927247733,-738.02428,-0.13537,-0.03304
21185,21346,O=C(O)c(c1)ccc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,JMCYVFCWHGHFTH-UHFFFAOYSA-N,-2.886,252.26666,-26.18375,458.21001,5.60442,-948.94435,-0.15882,-0.09467,-948.96939,-0.16244,-0.10015,1468.961647413,-793.32415,-0.13452,-0.03193
21186,21347,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)c(F)c3,JOJNLCHGBIWOIG-UHFFFAOYSA-N,-5.083,370.11488,-41.29224,638.07695,7.08055,-3065.82185,-0.20765,-0.1299,-3065.86732,-0.19078,-0.11563,3959.619071403,-738.02451,-0.12783,-0.02878
21187,21348,c1cc(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,JPHVPAHEWIXLHB-UHFFFAOYSA-N,-2.649,219.87604,-15.91043,412.8948,5.23253,-770.43609,-0.15011,-0.05432,-770.4548,-0.14785,-0.05455,1004.997329246,-872.74417,-0.12693,-0.03887
21188,21349,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)ccc3,JQAJCFGBHZSAHA-UHFFFAOYSA-N,-3.336,255.02534,-31.63962,465.50617,5.6643,-948.93683,-0.16195,-0.09393,-948.96918,-0.16227,-0.09804,1449.810303613,-4312.62415,-0.23113,-0.16556
21189,21350,c1ccc(F)c(c12)Nc3c(N2)cc(F)cc3,JRPLOVXXEKEUKW-UHFFFAOYSA-N,-4.421,296.8994,-44.57764,520.51827,6.11577,-1325.73153,-0.17508,-0.11793,-1325.77652,-0.17786,-0.12256,2287.657712005,-1325.70548,-0.17936,-0.11353
21190,21351,c1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)ccc3,JRVKILPJLRNMOH-UHFFFAOYSA-N,-3.299,259.58341,-44.02185,470.05119,5.7016,-903.91867,-0.12659,-0.03684,-903.96989,-0.13806,-0.03528,1538.376522131,-793.31971,-0.11391,-0.02989
21191,21352,c1cc(N)c(N)c(c12)Nc3c(N2)ccc(N)c3N,JTEGYVJUYUMRPU-UHFFFAOYSA-N,-3.454,322.92156,-60.91146,560.47798,6.44372,-1514.11344,-0.18234,-0.11819,-1514.1762,-0.1786,-0.11886,2703.992667091,-1702.49225,-0.18454,-0.12036
21192,21353,O=C(O)c(c1)ccc(c12)Nc3c(N2)cccc3C(=O)O,JTHGYMASOMZCGC-UHFFFAOYSA-N,-3.4,250.47724,-38.45777,458.52652,5.60702,-848.62176,-0.12996,-0.03092,-848.66644,-0.14106,-0.0367,1395.156861952,-738.02296,-0.13568,-0.03902
21193,21354,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)cc3,JWLIJCCJRSMTJD-UHFFFAOYSA-N,-4.857,325.21342,-58.27643,570.20129,6.52351,-1514.11932,-0.18576,-0.12515,-1514.17761,-0.18451,-0.12439,2679.168243635,-1325.72486,-0.17343,-0.10679
21194,21355,Nc1c(N)cc(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,KEPXNADJWXXMRI-UHFFFAOYSA-N,-4.245,342.86114,-65.72273,589.17157,6.6792,-1702.50895,-0.18718,-0.12324,-1702.57484,-0.18791,-0.12541,3223.488385922,-872.74167,-0.12596,-0.03943
21195,21356,Oc1c(O)cc(O)c(c12)Nc3c(N2)c(O)cc(c3)O,KHKIJGLXVKNEKL-UHFFFAOYSA-N,-2.887,230.63006,-10.66901,428.01089,5.35659,-968.73762,-0.1623,-0.06956,-968.74968,-0.15798,-0.06739,1280.960211045,-1514.13222,-0.18348,-0.12576
21196,21357,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)ccc(c3)S(=O)(=O)O,KIIAWWGSSBVHMS-UHFFFAOYSA-N,-2.112,258.6759,-41.08282,467.55953,5.68115,-903.91826,-0.13053,-0.03872,-903.96606,-0.14097,-0.03616,1542.758221143,-797.59011,-0.13152,-0.04529
21197,21358,Oc1ccc(O)c(c12)Nc3c(N2)c(O)c(O)c(c3)O,KKNGWNRCAYWPRR-UHFFFAOYSA-N,-2.869,278.16655,-37.23497,498.46989,5.93483,-1137.34701,-0.17153,-0.11536,-1137.3828,-0.17236,-0.11735,1821.389521639,-1514.12568,-0.18307,-0.11374
21198,21359,c1cccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,KNNGQUOSUQCMFJ-UHFFFAOYSA-N,-1.899,342.09202,-47.8784,597.72313,6.74938,-2442.39345,-0.19513,-0.11377,-2442.44824,-0.17928,-0.1011,2914.63472103,-3065.81971,-0.2118,-0.13888
21199,21360,c1c(N)ccc(c12)Nc3c(N2)cc(N)cc3N,KRFXUIMUQNETNV-UHFFFAOYSA-N,-3.372,221.60519,-31.95186,413.45167,5.2371,-797.59141,-0.13148,-0.04018,-797.62787,-0.14066,-0.04986,1155.541727033,-770.42864,-0.14908,-0.05318
21200,21361,Nc1c(N)ccc(c12)Nc3c(N2)ccc(N)c3N,KUQYCAXAGHIBSW-UHFFFAOYSA-N,-3.435,448.64977,-41.96924,798.24786,8.39504,-4936.0217,-0.24172,-0.16946,-4936.06904,-0.21976,-0.15105,7832.664192101,-872.74281,-0.12815,-0.04199
21201,21362,c1c(N)c(N)cc(c12)Nc3c(N2)cccc3N,KVJQCSVZMSDABY-UHFFFAOYSA-N,-3.443,252.35928,-31.52456,459.95945,5.61878,-948.92251,-0.16227,-0.09532,-948.9567,-0.1647,-0.10322,1475.520980005,-682.72253,-0.13204,-0.04168
21202,21363,Oc1c(O)c(O)cc(c12)Nc3c(N2)c(O)ccc3,KWLHMLXCWYGIGK-UHFFFAOYSA-N,-3.295,259.404,-45.11379,468.56461,5.6894,-903.92094,-0.12747,-0.0326,-903.97196,-0.13927,-0.03479,1536.612532513,-793.32496,-0.12533,-0.02799
21203,21364,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,KYDCKVXPMQEROT-UHFFFAOYSA-N,-0.401,395.33413,-42.14702,662.71438,7.28275,-3689.22932,-0.22377,-0.151,-3689.2769,-0.19742,-0.13061,5045.522109389,-3065.8301,-0.21062,-0.13126
21204,21365,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)c(c3)C(=O)O,LBOWUDWHIKEELL-UHFFFAOYSA-N,-2.873,381.94055,-84.32143,670.42564,7.34603,-2079.2701,-0.19252,-0.1353,-2079.35557,-0.19569,-0.13933,4380.634692279,-3065.81992,-0.20914,-0.13648
21205,21366,c1c(N)cc(N)c(c12)Nc3c(N2)cc(N)cc3N,LDHPUGKGTJGJLI-UHFFFAOYSA-N,-3.348,227.85327,-42.83226,424.69214,5.32935,-872.74068,-0.12584,-0.03879,-872.79057,-0.13384,-0.04415,1253.013795494,-848.62245,-0.12681,-0.03411
21206,21367,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,LEEWTMCYIGPIAT-UHFFFAOYSA-N,-2.963,227.47343,-39.01696,423.1841,5.31697,-872.74211,-0.12903,-0.03856,-872.78802,-0.13856,-0.04653,1268.375967764,-1023.05149,-0.12281,-0.03711
21207,21368,Nc1cccc(c12)Nc3c(N2)c(N)ccc3N,LGVYGBMVNQGIEG-UHFFFAOYSA-N,-3.465,232.27783,-28.10207,430.28228,5.37523,-738.02556,-0.13767,-0.03627,-738.05872,-0.14789,-0.04629,1151.20340618,-1167.03798,-0.17241,-0.07879
21208,21369,O=C(O)c1cccc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,LGYUPXHYABAPNT-UHFFFAOYSA-N,-2.745,232.72446,-29.15492,431.16233,5.38245,-738.02197,-0.13669,-0.03619,-738.05562,-0.14517,-0.0439,1147.552060297,-903.92352,-0.13277,-0.0328
21209,21370,Oc1cc(O)cc(c12)Nc3c(N2)c(O)cc(c3)O,LILWUWFTOALAHE-UHFFFAOYSA-N,-3.061,225.53464,-14.22189,420.90606,5.29828,-869.58443,-0.15511,-0.06142,-869.60111,-0.1512,-0.05988,1133.946219166,-1067.8854,-0.16644,-0.07348
21210,21371,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,LJBRJIKWIPBEIA-UHFFFAOYSA-N,-2.883,243.815,-11.08153,448.64388,5.52592,-1167.03186,-0.17019,-0.07563,-1167.04461,-0.16089,-0.06878,1533.466445427,-793.32254,-0.12637,-0.02886
21211,21372,Oc1ccc(O)c(c12)Nc3c(N2)c(O)ccc3,LKYUNABYPRUVLZ-UHFFFAOYSA-N,-3.446,241.51885,-32.00469,442.55944,5.47598,-793.3251,-0.1355,-0.03399,-793.36299,-0.14733,-0.04527,1281.571690721,-869.58409,-0.15381,-0.05864
21212,21373,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,LMFIMUFMNJZSPQ-UHFFFAOYSA-N,-2.835,231.08083,-11.17477,428.73341,5.36252,-968.74471,-0.1625,-0.07061,-968.75728,-0.15795,-0.0679,1273.089975193,-1067.8855,-0.16666,-0.07226
21213,21374,c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,LRVKFMJPESDJKE-UHFFFAOYSA-N,-0.662,224.92829,-12.30819,419.64727,5.28795,-869.59105,-0.15674,-0.06381,-869.605,-0.15401,-0.06318,1143.867366615,-1325.73764,-0.17674,-0.1144
21214,21375,c1c(F)c(F)cc(c12)Nc3c(N2)cccc3,LSUIKEGCOPDYOZ-UHFFFAOYSA-N,-4.383,324.83369,-39.31017,560.74655,6.44592,-2442.39498,-0.19922,-0.11094,-2442.44065,-0.18517,-0.1023,3087.012167409,-1137.32516,-0.17309,-0.10487
21215,21376,Oc1ccc(O)c(c12)Nc3c(N2)c(O)cc(c3)O,LSUKMRGYZAOVKS-UHFFFAOYSA-N,-3.244,281.38991,-48.67914,509.31174,6.0238,-1137.31809,-0.17336,-0.10483,-1137.37004,-0.1682,-0.10859,1773.596010469,-872.74278,-0.12647,-0.03498
21216,21377,c1ccc(N)c(c12)Nc3c(N2)cccc3N,LTKVRQJTOSNDAR-UHFFFAOYSA-N,-3.305,216.82742,-29.00907,406.78546,5.18239,-722.43389,-0.13359,-0.04274,-722.46758,-0.14069,-0.05065,1024.82659959,-647.27873,-0.13668,-0.0436
21217,21378,Nc1cc(N)cc(c12)Nc3c(N2)cc(N)cc3N,LUEXNYMRFAKEBO-UHFFFAOYSA-N,-3.337,252.50539,-27.20366,462.19011,5.63709,-1195.54987,-0.16322,-0.07873,-1195.58186,-0.15743,-0.07877,1383.194359833,-722.43642,-0.13375,-0.04504
21218,21379,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,LVSAUMRGKJBSCT-UHFFFAOYSA-N,-0.615,300.94664,-53.57877,533.70387,6.22399,-1325.71665,-0.17777,-0.10577,-1325.7716,-0.175,-0.107,2239.556447426,-4312.63514,-0.22744,-0.17119
21219,21380,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,LVTLAAFFTKLPAD-UHFFFAOYSA-N,-0.693,243.76762,-37.49024,449.80252,5.53543,-793.32293,-0.12009,-0.02724,-793.36756,-0.132,-0.03652,1251.007622921,-3065.81733,-0.21556,-0.13105
21220,21381,c1c(N)cc(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,LWXPJISGRUFREB-UHFFFAOYSA-N,-4.304,227.37009,-40.59521,422.84538,5.31419,-872.74412,-0.12831,-0.03603,-872.79104,-0.13817,-0.04595,1270.084076686,-2442.40171,-0.19848,-0.12237
21221,21382,Oc1c(O)cc(O)c(c12)Nc3c(N2)c(O)c(O)c(c3)O,LXUIZDCUKNPUOK-UHFFFAOYSA-N,-2.823,224.4573,-24.96726,419.57283,5.28734,-682.72479,-0.13376,-0.03623,-682.75568,-0.14393,-0.04592,1023.031346438,-1067.89168,-0.16653,-0.07282
21222,21383,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3F,LYBHPISCHPFPAQ-UHFFFAOYSA-N,-4.972,236.60249,-46.45187,435.14406,5.41513,-1023.04532,-0.12803,-0.0515,-1023.0993,-0.13794,-0.04865,1559.002532032,-948.93745,-0.16277,-0.09195
21223,21384,c1c(N)c(N)c(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,LYFKWRCDSDMHSD-UHFFFAOYSA-N,-4.054,225.51612,-14.24819,420.36482,5.29384,-869.58466,-0.15548,-0.05994,-869.60138,-0.15159,-0.05858,1133.315410248,-947.89706,-0.12369,-0.03801
21224,21385,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)ccc3F,MDTCUGDZEKMKRN-UHFFFAOYSA-N,-4.938,232.30041,-44.55864,429.67467,5.37024,-947.89646,-0.12685,-0.06619,-947.94828,-0.13986,-0.05246,1421.042239444,-968.74407,-0.164,-0.07336
21225,21386,c1c(N)c(N)cc(c12)Nc3c(N2)c(N)ccc3N,MIKNKHAXHAZCBX-UHFFFAOYSA-N,-3.365,223.96082,-22.64427,418.04323,5.27478,-682.72366,-0.13838,-0.04211,-682.75019,-0.14652,-0.05108,1035.690661812,-948.94479,-0.1588,-0.09469
21226,21387,c1c(F)c(F)cc(c12)Nc3c(N2)cc(F)cc3,MNODKRVZFJUECY-UHFFFAOYSA-N,-4.72,327.56381,-35.45442,568.26956,6.50766,-2442.40379,-0.19382,-0.11723,-2442.44398,-0.17694,-0.10812,3016.636027194,-3065.82162,-0.2077,-0.12993
21227,21388,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3,MNOSCKAZIBNTPO-UHFFFAOYSA-N,-4.963,232.41119,-29.18734,429.01744,5.36485,-738.02364,-0.1345,-0.03737,-738.05795,-0.14431,-0.04415,1153.984588563,-770.43615,-0.15018,-0.05437
21228,21389,O=C(O)c(c1)cc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,MNPCYULMUCOCFI-UHFFFAOYSA-N,-2.588,217.95435,-12.10658,407.38525,5.18732,-770.43631,-0.15211,-0.0598,-770.45022,-0.15239,-0.06185,1035.177907249,-948.93714,-0.16195,-0.09396
21229,21390,O=C(O)c(c1)ccc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,MOROGSMWIKXEQC-UHFFFAOYSA-N,-3.112,363.51719,-41.88348,622.9995,6.95682,-3065.8292,-0.21394,-0.14057,-3065.87708,-0.18577,-0.12079,3873.967222844,-1325.73224,-0.17493,-0.11789
21230,21391,Oc1cc(O)c(O)c(c12)Nc3c(N2)cccc3,MRMFPJRFGXVIDM-UHFFFAOYSA-N,-3.52,232.13238,-14.2678,431.45379,5.38484,-968.73165,-0.15923,-0.06419,-968.74847,-0.15288,-0.06036,1255.187888712,-903.9185,-0.12656,-0.03682
21231,21392,c1c(O)c(O)cc(c12)Nc3c(N2)c(O)c(O)cc3,MSYZOUURNZZLJR-UHFFFAOYSA-N,-3.128,301.75346,-47.61549,535.62194,6.23973,-1325.73162,-0.17775,-0.11385,-1325.77898,-0.17771,-0.11634,2234.807861585,-1514.1143,-0.18235,-0.11819
21232,21393,c1cc(O)cc(c12)Nc3c(N2)cccc3,MUVWSHUHOHVPET-UHFFFAOYSA-N,-3.225,237.73232,-12.5875,438.744,5.44467,-1067.87974,-0.16456,-0.06929,-1067.89443,-0.15679,-0.06409,1392.421817492,-848.62104,-0.12993,-0.03092
21233,21394,Oc1cccc(c12)Nc3c(N2)c(O)ccc3,MWHJNYHIUQAQBH-UHFFFAOYSA-N,-3.299,258.76908,-48.35297,469.05057,5.69339,-903.9135,-0.12742,-0.03367,-903.96829,-0.13947,-0.03875,1525.124861267,-1514.12002,-0.18576,-0.12509
21234,21395,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,MXSCEESPIMUSAB-UHFFFAOYSA-N,-0.372,402.15662,-40.62277,685.31582,7.46823,-3689.24631,-0.22255,-0.14846,-3689.29102,-0.20066,-0.12826,5054.149501836,-1702.50956,-0.1871,-0.12325
21235,21396,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,MYJJZIGKTXJJSN-UHFFFAOYSA-N,-0.703,242.79031,-34.27733,447.9298,5.52006,-793.32123,-0.12868,-0.03275,-793.36257,-0.14142,-0.04427,1266.588555228,-968.73753,-0.16224,-0.06957
21236,21397,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,NBRZXGISZABDGX-UHFFFAOYSA-N,-1.215,233.63836,-29.60316,433.40206,5.40083,-738.02316,-0.13016,-0.03404,-738.05934,-0.14118,-0.04407,1137.467399036,-903.91797,-0.13051,-0.03871
21237,21398,Fc1cc(F)c(F)c(c12)Nc3c(N2)cc(F)cc3F,NEAYLPOLZNDUEP-UHFFFAOYSA-N,-5.018,296.83043,-44.65986,520.3019,6.114,-1325.73158,-0.1756,-0.11532,-1325.77698,-0.17892,-0.12081,2303.941105329,-1137.34735,-0.17149,-0.11533
21238,21399,c1cc(C(=O)O)cc(c12)Nc3c(N2)cccc3C(=O)O,NFAREYYOOZIAFK-UHFFFAOYSA-N,-3.426,320.20252,-62.40701,555.49258,6.4028,-1514.10113,-0.18083,-0.1071,-1514.16623,-0.17979,-0.10993,2735.944298315,-2442.39346,-0.19514,-0.11378
21239,21400,Oc1c(O)c(O)cc(c12)Nc3c(N2)c(O)cc(c3)O,NHAORFRPSVFMJO-UHFFFAOYSA-N,-2.897,337.86047,-57.63327,569.78632,6.52011,-1702.51811,-0.19559,-0.14315,-1702.57481,-0.19244,-0.14079,3251.101284734,-797.59141,-0.13145,-0.04019
21240,21401,Fc1ccc(F)c(c12)Nc3c(N2)c(F)ccc3F,NIZGMWJCZXPPAK-UHFFFAOYSA-N,-4.47,295.45775,-35.44573,525.86296,6.15964,-1818.97249,-0.17986,-0.09213,-1819.01379,-0.16936,-0.08516,2117.565318471,-4936.0218,-0.24169,-0.16946
21241,21402,O=C(O)c1cccc(c12)Nc3c(N2)cccc3C(=O)O,NIZJSPFBUVJPIU-UHFFFAOYSA-N,-3.359,226.98198,-37.45821,421.89618,5.3064,-872.74454,-0.12899,-0.04068,-872.78776,-0.14025,-0.05111,1283.376876062,-948.92282,-0.16221,-0.09532
21242,21403,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,NMOWMEHCUROHML-UHFFFAOYSA-N,-0.662,217.37662,-30.70231,409.01573,5.2007,-722.43236,-0.13274,-0.0428,-722.46824,-0.13837,-0.04941,1007.891689726,-903.92072,-0.12745,-0.03258
21243,21404,c1cc(F)cc(c12)Nc3c(N2)cc(F)cc3,NQONXHGAKOVEPF-UHFFFAOYSA-N,-4.344,222.05881,-34.54676,415.45118,5.25351,-797.58836,-0.12881,-0.03816,-797.62785,-0.13619,-0.04621,1138.963017292,-3689.22935,-0.22372,-0.151
21244,21405,c1cccc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,NRYQWXBJOBZWLN-UHFFFAOYSA-N,-3.395,221.57884,-31.18649,413.79552,5.23992,-797.59203,-0.13132,-0.0406,-797.6276,-0.14046,-0.05014,1152.598668013,-2079.27018,-0.19243,-0.13524
21245,21406,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,NRYZJDVXJOIHRV-UHFFFAOYSA-N,-2.763,278.60048,-42.82468,501.1004,5.95642,-1137.32442,-0.16888,-0.10076,-1137.36864,-0.16706,-0.1075,1819.073655428,-872.74072,-0.12584,-0.03872
21246,21407,Nc1cc(N)cc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,NSOFFPHFFUHKEF-UHFFFAOYSA-N,-4.437,238.75123,-14.8694,441.38,5.4663,-1067.87931,-0.16289,-0.06865,-1067.89696,-0.15404,-0.06157,1376.967866606,-872.74211,-0.12898,-0.03858
21247,21408,O=C(O)c(c1)cc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,NTDSEOCJLVFKKB-UHFFFAOYSA-N,-2.822,231.33498,-40.79389,427.46368,5.3521,-947.89044,-0.12999,-0.0576,-947.93842,-0.13805,-0.04705,1419.519948232,-738.02538,-0.13765,-0.03627
21248,21409,Nc1c(N)ccc(c12)Nc3c(N2)cc(N)c(N)c3N,NTFVBIPCUJYTDP-UHFFFAOYSA-N,-4.122,229.0105,-20.52258,423.83062,5.32228,-760.53513,-0.15042,-0.08338,-760.5565,-0.15416,-0.09087,1121.352587015,-738.02182,-0.13667,-0.0362
21249,21410,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,NYFSTMVWNYQUDE-UHFFFAOYSA-N,-2.813,233.83975,-29.3723,433.66561,5.40299,-738.02359,-0.1293,-0.03282,-738.05933,-0.13911,-0.04242,1135.828417487,-869.58442,-0.15515,-0.06144
21250,21411,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,NYXHIFGSEBNVJZ-UHFFFAOYSA-N,-2.942,313.379,-49.83785,540.63271,6.28085,-1514.12771,-0.19139,-0.13404,-1514.17632,-0.18904,-0.13506,2733.940490352,-1167.03218,-0.17011,-0.07717
21251,21412,Fc1cc(F)c(F)c(c12)Nc3c(N2)cccc3F,NZKWGCBMXPKBGC-UHFFFAOYSA-N,-4.712,249.52251,-8.96869,457.40605,5.59783,-1266.17729,-0.1757,-0.08124,-1266.18747,-0.16514,-0.07329,1686.683813651,-793.32505,-0.13549,-0.03398
21252,21413,Nc1c(N)ccc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,OAICGPQZCNDIGB-UHFFFAOYSA-N,-4.429,222.58688,-37.22286,416.37298,5.26108,-797.58816,-0.13109,-0.03797,-797.63164,-0.13862,-0.04652,1133.301298713,-968.74464,-0.16247,-0.07061
21253,21414,O=C(O)c(c1)ccc(c12)Nc3c(N2)c(C(=O)O)ccc3C(=O)O,OHJFDXVEHTYJKX-UHFFFAOYSA-N,-3.047,222.103,-32.96541,415.1334,5.2509,-797.58995,-0.13136,-0.03713,-797.62831,-0.13893,-0.04564,1137.845483673,-869.591,-0.15673,-0.06381
21254,21415,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,OHYYWKVDOAMRBA-UHFFFAOYSA-N,-1.36,352.92267,-31.94012,614.63281,6.88815,-3065.82173,-0.21136,-0.13327,-3065.85793,-0.19669,-0.12427,4161.997882423,-2442.39508,-0.19916,-0.11091
21255,21416,Oc1c(O)ccc(c12)Nc3c(N2)c(O)ccc3,OJVCUWBHBMGPHL-UHFFFAOYSA-N,-3.544,224.42756,-24.92835,419.09928,5.28345,-682.72501,-0.1336,-0.03643,-682.75606,-0.14368,-0.04612,1022.177540789,-1137.3187,-0.17342,-0.10494
21256,21417,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,OKRTUWGQCLDEDJ-UHFFFAOYSA-N,-0.496,385.17948,-54.74017,662.58746,7.28171,-3065.81413,-0.20525,-0.12316,-3065.87475,-0.18898,-0.10883,3887.304992941,-722.4339,-0.13358,-0.04275
21257,21418,c1cccc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,OMAUXMAXMARLFA-UHFFFAOYSA-N,-3.456,362.56305,-40.50523,635.53904,7.05973,-3065.80552,-0.20895,-0.1399,-3065.85177,-0.18927,-0.12548,3993.266309923,-1195.54972,-0.16319,-0.0787
21258,21419,Nc1cc(N)c(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,ONXLVWTUHBXVGQ-UHFFFAOYSA-N,-4.401,224.5604,-12.35875,417.58593,5.27103,-869.58454,-0.15657,-0.06282,-869.59892,-0.1539,-0.06237,1150.802708563,-1325.71796,-0.17783,-0.10579
21259,21420,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,OPQVMFAQBHGWPR-UHFFFAOYSA-N,-0.637,250.77821,-38.6488,464.06812,5.6525,-848.62296,-0.13667,-0.03288,-848.66651,-0.14835,-0.03859,1409.805231209,-793.32299,-0.12012,-0.02723
21260,21421,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,OYHPEMSKDXFDMO-UHFFFAOYSA-N,-2.238,327.29947,-35.48655,572.84662,6.54522,-2442.40195,-0.1974,-0.11672,-2442.44246,-0.18052,-0.10323,2980.882625881,-872.74413,-0.12827,-0.03604
21261,21422,c1c(O)c(O)cc(c12)Nc3c(N2)c(O)cc(c3)O,PIWLYKXRGDZJOJ-UHFFFAOYSA-N,-3.123,225.12067,-13.30946,419.67946,5.28821,-869.57634,-0.15455,-0.05932,-869.59193,-0.15132,-0.05856,1144.492638629,-682.72473,-0.13374,-0.03623
21262,21423,Oc1cc(O)c(O)c(c12)Nc3c(N2)cc(O)cc3,PJHYLCNNALROJB-UHFFFAOYSA-N,-3.142,242.85711,-35.81566,447.74547,5.51854,-793.32037,-0.12872,-0.03515,-793.36274,-0.14004,-0.04363,1259.173730841,-1023.04528,-0.12807,-0.05154
21263,21424,Nc1cccc(c12)Nc3c(N2)ccc(N)c3N,PJSJYWRQGQCKGQ-UHFFFAOYSA-N,-3.445,224.41058,-25.70272,418.82128,5.28117,-682.72483,-0.13343,-0.03549,-682.75601,-0.14333,-0.04563,1024.761498162,-869.58465,-0.15556,-0.06
21264,21425,c1cccc(c12)Nc3c(N2)cc(N)c(N)c3N,PLXPCTSIOPAZLM-UHFFFAOYSA-N,-3.232,281.05143,-42.45222,507.05997,6.00533,-1137.33819,-0.17225,-0.10788,-1137.38116,-0.16928,-0.10956,1786.127112258,-947.89646,-0.12669,-0.04118
21265,21426,c1cc(F)c(F)c(c12)Nc3c(N2)ccc(F)c3,PMIPQJSBUCCKKW-UHFFFAOYSA-N,-4.453,291.66769,-29.38164,513.17531,6.05551,-1818.97431,-0.17594,-0.10681,-1819.00733,-0.17005,-0.10363,2190.833098997,-682.72344,-0.13837,-0.04211
21266,21427,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3F,POLNJKKBTWWEBM-UHFFFAOYSA-N,-4.972,299.83917,-50.66397,528.12748,6.17822,-1325.72324,-0.17751,-0.10491,-1325.77671,-0.17679,-0.10951,2253.537361825,-2442.40381,-0.19387,-0.11749
21267,21428,Nc1ccc(N)c(c12)Nc3c(N2)ccc(N)c3N,POSCCQNAWPVRCW-UHFFFAOYSA-N,-3.654,252.16273,-26.36559,457.1434,5.59567,-948.94575,-0.16137,-0.10604,-948.97094,-0.16548,-0.11191,1476.857965535,-738.02358,-0.1345,-0.03734
21268,21429,c1c(F)cc(F)c(c12)Nc3c(N2)c(F)ccc3F,PPJUPAFWCKDTBG-UHFFFAOYSA-N,-4.742,386.8521,-33.5678,676.04202,7.39212,-3689.24248,-0.22698,-0.1467,-3689.27976,-0.20647,-0.13021,5215.566445173,-770.43625,-0.15209,-0.0598
21269,21430,c1c(F)cc(F)c(c12)Nc3c(N2)c(F)ccc3,PSHANIBBVBPTAI-UHFFFAOYSA-N,-4.379,238.12117,-12.74136,440.51933,5.45924,-1067.88599,-0.16484,-0.07057,-1067.90067,-0.15699,-0.0653,1388.305941121,-3065.82895,-0.21395,-0.14059
21270,21431,c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,PVEKKUGQCQONNC-UHFFFAOYSA-N,-1.262,231.6168,-12.64886,429.86361,5.37179,-968.73741,-0.16065,-0.06806,-968.75199,-0.15519,-0.06479,1263.328404266,-968.73166,-0.15922,-0.06421
21271,21432,O=C(O)c(c1)ccc(c12)Nc3c(N2)cc(C(=O)O)c(c3)C(=O)O,PVMKWVIOKZGCOX-UHFFFAOYSA-N,-3.068,243.85469,-10.6451,448.99605,5.52881,-1167.03106,-0.17021,-0.0754,-1167.0433,-0.16105,-0.06887,1536.338540069,-1325.73252,-0.17764,-0.1138
21272,21433,c1c(O)cc(O)c(c12)Nc3c(N2)cccc3,PWNONOFINUVIHJ-UHFFFAOYSA-N,-3.375,218.5049,-13.30067,408.82376,5.19912,-770.42908,-0.15066,-0.05628,-770.44456,-0.14991,-0.05788,1026.69262304,-1067.87969,-0.16462,-0.06935
21273,21434,c1cccc(c12)Nc3c(N2)ccc(c3)S(=O)(=O)O,PXOCZRVYFCSVOR-UHFFFAOYSA-N,-3.443,226.09379,-27.93688,422.5852,5.31206,-682.72259,-0.12215,-0.0307,-682.7562,-0.13159,-0.04044,1007.100543951,-903.91334,-0.12745,-0.03364
21274,21435,c1cc(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,QAHMVOFKIYYLHL-UHFFFAOYSA-N,-2.618,238.21387,-13.2247,440.33501,5.45773,-1067.88537,-0.16471,-0.07042,-1067.90067,-0.15662,-0.06481,1386.309559049,-3689.24635,-0.22248,-0.14846
21275,21436,c1c(N)c(N)cc(c12)Nc3c(N2)cc(N)cc3N,QAONNQJFBCROHQ-UHFFFAOYSA-N,-3.559,216.82729,-28.62278,407.01055,5.18424,-722.43492,-0.13385,-0.04251,-722.46796,-0.14095,-0.05065,1022.608774004,-793.32123,-0.12865,-0.03275
21276,21437,Oc1cc(O)cc(c12)Nc3c(N2)c(O)c(O)cc3,QAXHDOZAEJPMIY-UHFFFAOYSA-N,-3.202,323.40901,-29.18137,563.55665,6.46898,-2442.40511,-0.19278,-0.11569,-2442.43714,-0.18048,-0.10704,3061.100786463,-738.02293,-0.13018,-0.03405
21277,21438,c1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)cc(c3)O,QBOJFNHRCKTZAN-UHFFFAOYSA-N,-2.895,474.02251,-43.30725,733.13786,7.8607,-5559.41795,-0.24203,-0.17902,-5559.46513,-0.22331,-0.16331,9399.537794123,-1325.73256,-0.17555,-0.1153
21278,21439,c1cc(N)cc(c12)Nc3c(N2)cccc3N,QEEFNGAYOWAILU-UHFFFAOYSA-N,-3.413,227.4251,-37.82464,423.72848,5.32144,-872.74244,-0.12694,-0.05532,-872.7868,-0.13464,-0.0451,1260.065219737,-1514.1021,-0.18085,-0.10711
21279,21440,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)ccc3O,QFFVYBWJOFIHLP-UHFFFAOYSA-N,-2.732,251.96318,-40.05302,460.2189,5.62091,-848.6215,-0.13,-0.02981,-848.66838,-0.14207,-0.03795,1383.304875862,-1702.51878,-0.19566,-0.14314
21280,21441,c1cc(F)c(F)c(c12)Nc3c(N2)cc(F)cc3,QFGLZZHKGKBWFM-UHFFFAOYSA-N,-4.542,363.31834,-76.9505,645.62442,7.14249,-1890.88595,-0.18979,-0.12885,-1890.96307,-0.19063,-0.13073,3768.289807504,-1818.97257,-0.17986,-0.09215
21281,21442,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)ccc3O,QGEGQTNBILBIAI-UHFFFAOYSA-N,-2.881,232.74974,-27.96769,432.43335,5.39288,-738.02257,-0.13698,-0.03676,-738.05521,-0.14737,-0.04697,1154.319073129,-872.74454,-0.12899,-0.04068
21282,21443,c1cccc(c12)Nc3c(N2)c(N)ccc3N,QGGPYGNPLIYEMO-UHFFFAOYSA-N,-3.326,244.35054,-12.84299,449.88708,5.53612,-1167.02602,-0.16832,-0.09931,-1167.04128,-0.15813,-0.09285,1524.004433259,-722.4324,-0.13274,-0.0428
21283,21444,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)cccc3S(=O)(=O)O,QGTFRKRXZHLWSE-UHFFFAOYSA-N,-1.346,222.04278,-35.58238,415.00824,5.24988,-797.59022,-0.13101,-0.04167,-797.63098,-0.14016,-0.05128,1148.110793064,-797.5884,-0.12881,-0.03814
21284,21445,c1ccc(N)c(c12)Nc3c(N2)ccc(N)c3N,QGWJFPOXVGTWAG-UHFFFAOYSA-N,-3.453,242.39653,-34.91756,447.03222,5.51269,-793.32432,-0.12913,-0.03042,-793.36607,-0.14147,-0.04142,1265.914010193,-797.59204,-0.13133,-0.04061
21285,21446,c1ccc(F)c(c12)Nc3c(N2)cccc3F,QNBRJWWIMXBAFN-UHFFFAOYSA-N,-4.197,218.88775,-13.45143,410.77511,5.21514,-770.43532,-0.15079,-0.05748,-770.45082,-0.15005,-0.05884,1022.046456734,-1137.32498,-0.16892,-0.10095
21286,21447,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(c3)S(=O)(=O)O,QOJBPUWWLVYKCG-UHFFFAOYSA-N,-0.533,237.62785,-11.16576,438.96958,5.44652,-1067.89153,-0.16628,-0.07418,-1067.90422,-0.15937,-0.06927,1398.857526771,-1067.8793,-0.1629,-0.06868
21287,21448,c1c(F)c(F)c(F)c(c12)Nc3c(N2)ccc(F)c3,QQLOELQIIQUGNV-UHFFFAOYSA-N,-4.846,342.18592,-47.52674,598.30729,6.75417,-2442.39383,-0.19475,-0.11672,-2442.44769,-0.17835,-0.10457,2902.208624289,-947.89046,-0.12997,-0.05761
21288,21449,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,QQZOMPJVKPZNLS-UHFFFAOYSA-N,-2.651,218.90894,-13.90304,410.3949,5.21202,-770.4364,-0.15105,-0.05753,-770.45246,-0.15001,-0.05863,1019.53514077,-760.53513,-0.15039,-0.08337
21289,21450,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3,QSFLGWCMVFORGO-UHFFFAOYSA-N,-5.011,225.05041,-12.69455,419.90733,5.29008,-869.59051,-0.15678,-0.06449,-869.605,-0.15378,-0.06346,1141.706128521,-738.02338,-0.12932,-0.03283
21290,21451,c1c(N)c(N)cc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,QSRCCCUHVUZERC-UHFFFAOYSA-N,-4.054,246.2088,-53.37825,449.58169,5.53361,-1173.34768,-0.12771,-0.05775,-1173.40959,-0.13432,-0.05081,1837.605809606,-1514.12847,-0.19133,-0.13401
21291,21452,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,QSTLZXIMTBQKSB-UHFFFAOYSA-N,-0.612,338.8506,-62.39438,573.43652,6.55006,-1702.50649,-0.18467,-0.12975,-1702.56955,-0.18549,-0.13139,3299.044719839,-1266.17721,-0.17573,-0.08128
21292,21453,c1cc(N)cc(c12)Nc3c(N2)c(N)cc(N)c3N,QVQYDXQKNUYWAL-UHFFFAOYSA-N,-3.545,212.83582,-15.05409,401.52007,5.13918,-671.28037,-0.14517,-0.05108,-671.29789,-0.14613,-0.05418,902.512058574,-797.58819,-0.13106,-0.03796
21293,21454,c1cc(N)cc(c12)Nc3c(N2)ccc(N)c3N,QWCMPMROKRJLDK-UHFFFAOYSA-N,-3.392,257.78341,-37.3527,472.70105,5.72335,-948.93038,-0.166,-0.09721,-948.97035,-0.16259,-0.10142,1397.792038226,-797.58996,-0.13136,-0.03713
21294,21455,c1ccc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,QXJCBCXPEHTZOY-UHFFFAOYSA-N,-2.773,231.13206,-12.45123,428.3263,5.35917,-968.73291,-0.16093,-0.0655,-968.74742,-0.1555,-0.06263,1266.410389364,-3065.82149,-0.21137,-0.13323
21295,21456,c1cc(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,RHHAEQCFIXEFBO-UHFFFAOYSA-N,-2.849,275.6432,-51.34429,488.12743,5.84995,-1014.5147,-0.13546,-0.0422,-1014.57265,-0.14377,-0.03929,1833.275809559,-682.72492,-0.13358,-0.03643
21296,21457,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,RIJMYQXGZNJTMR-UHFFFAOYSA-N,-2.958,342.93232,-65.34344,599.00827,6.75992,-1702.50868,-0.18713,-0.12826,-1702.57418,-0.18805,-0.13047,3219.210774493,-3065.81391,-0.20526,-0.12317
21297,21458,c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)cccc3S(=O)(=O)O,RIMHCVWOXSGEGC-UHFFFAOYSA-N,-2.053,274.95473,-42.26549,492.21917,5.88353,-1137.31526,-0.16655,-0.09819,-1137.35887,-0.1662,-0.10118,1875.356761375,-3065.805,-0.20901,-0.13994
21298,21459,Oc1ccc(O)c(c12)Nc3c(N2)c(O)c(O)cc3,RMEXRXQSCJZBED-UHFFFAOYSA-N,-3.267,374.28984,-47.79322,639.07131,7.08871,-3065.82161,-0.20971,-0.13337,-3065.87543,-0.18739,-0.11703,3884.132500233,-869.58447,-0.15645,-0.06281
21299,21460,c1c(O)ccc(c12)Nc3c(N2)cc(O)cc3,RNQGZHDKOVSOCW-UHFFFAOYSA-N,-3.032,222.62578,-37.2772,416.56105,5.26262,-797.58754,-0.12943,-0.04122,-797.631,-0.13739,-0.04927,1132.647169782,-848.6223,-0.13665,-0.03285
21300,21461,c1c(O)c(O)cc(c12)Nc3c(N2)c(O)ccc3,RPFVORJWUHTPJF-UHFFFAOYSA-N,-3.388,226.13309,-27.83773,422.54889,5.31176,-682.72193,-0.12078,-0.03482,-682.75556,-0.13025,-0.04453,1007.134569811,-2442.40207,-0.19741,-0.11671
21301,21462,c1cc(O)c(O)c(c12)Nc3c(N2)c(O)ccc3,RPKXMDOYPIERAG-UHFFFAOYSA-N,-3.528,231.78099,-26.10488,430.85474,5.37993,-760.52867,-0.15422,-0.08044,-760.55728,-0.1543,-0.08912,1088.735101612,-869.57633,-0.15454,-0.05932
21302,21463,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)cccc3C(=O)O,RQURAKKBPIHNBZ-UHFFFAOYSA-N,-3.027,231.81729,-41.7745,429.11987,5.36569,-947.88891,-0.13065,-0.05834,-947.9388,-0.13651,-0.04422,1401.165753909,-793.32034,-0.12864,-0.03512
21303,21464,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)c(F)c3,RRKTVGBFVXTIBH-UHFFFAOYSA-N,-5.093,335.26195,-57.55168,569.4267,6.51716,-1702.52076,-0.19683,-0.13859,-1702.57701,-0.19443,-0.13954,3248.149182614,-682.72472,-0.13343,-0.0355
21304,21465,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)ccc3,RSPSYXYRCXDEPE-UHFFFAOYSA-N,-2.914,243.47152,-10.47508,447.36448,5.51542,-1167.02498,-0.17005,-0.07452,-1167.03718,-0.16091,-0.06821,1540.958526414,-1137.33908,-0.17229,-0.10793
21305,21466,c1cccc(c12)Nc3c(N2)cccc3C(=O)O,RWCXEOMFBZOODX-UHFFFAOYSA-N,-3.826,236.88443,-10.09832,437.16879,5.43174,-1067.87747,-0.16589,-0.07145,-1067.88906,-0.15945,-0.06749,1414.35440691,-1818.97436,-0.17593,-0.1068
21306,21467,c1c(N)ccc(c12)Nc3c(N2)ccc(N)c3N,RYQQPSWUONIVIT-UHFFFAOYSA-N,-3.424,222.08444,-36.11509,415.01752,5.24995,-797.58945,-0.13,-0.04173,-797.63095,-0.13971,-0.0511,1149.747078602,-1325.72414,-0.17754,-0.10491
21307,21468,O=C(O)c1c(C(=O)O)ccc(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,RZFZGTDIMCCNFJ-UHFFFAOYSA-N,-2.871,276.30946,-39.58256,491.99308,5.88167,-1137.33656,-0.16761,-0.10275,-1137.37768,-0.16783,-0.10824,1843.886620358,-948.9458,-0.16133,-0.10598
21308,21469,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3F,SCEHVJQIZYVCKF-UHFFFAOYSA-N,-5.128,250.24051,-40.1518,454.32785,5.57256,-848.62505,-0.13492,-0.03289,-848.67006,-0.14614,-0.03406,1402.035250565,-3689.2427,-0.22697,-0.14671
21309,21470,Oc1cc(O)cc(c12)Nc3c(N2)cc(O)cc3,SDTIOFHKDBUREB-UHFFFAOYSA-N,-3.374,359.32363,-34.19957,626.91678,6.98896,-3065.8065,-0.20432,-0.13668,-3065.84488,-0.18866,-0.12678,4091.575817753,-1067.88595,-0.16482,-0.07058
21310,21471,c1cc(O)c(O)c(c12)Nc3c(N2)cc(O)cc3,SFVOVKHKBHCCPU-UHFFFAOYSA-N,-3.342,238.1452,-12.83028,440.70165,5.46074,-1067.8856,-0.16463,-0.07043,-1067.90064,-0.15694,-0.06493,1389.977449097,-968.73738,-0.1605,-0.06799
21311,21472,OS(=O)(=O)c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SKSJNXSRXLBUGS-UHFFFAOYSA-N,-0.642,231.80421,-12.75633,430.92644,5.38051,-968.74533,-0.16105,-0.06686,-968.75983,-0.15552,-0.06379,1258.890506158,-1167.03126,-0.17018,-0.0754
21312,21473,c1c(N)ccc(c12)Nc3c(N2)cccc3N,SLCRNYHDFXFGBV-UHFFFAOYSA-N,-3.42,323.39586,-28.53781,557.37282,6.41823,-2442.40212,-0.19366,-0.12519,-2442.43289,-0.1831,-0.11682,3136.529663953,-770.42905,-0.15072,-0.05631
21313,21474,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,SLHVTZXMDMHUPX-UHFFFAOYSA-N,-0.594,423.48592,-41.90842,758.97038,8.0727,-4312.64939,-0.23459,-0.1586,-4312.69596,-0.21488,-0.14049,6479.254283689,-682.72235,-0.12219,-0.03054
21314,21475,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,SLTUWLWOBNMILK-UHFFFAOYSA-N,-0.722,343.60981,-66.03021,594.26433,6.72099,-1702.50838,-0.18669,-0.12713,-1702.57422,-0.18667,-0.12816,3237.886220333,-1067.88533,-0.16476,-0.07046
21315,21476,c1cc(F)c(F)c(c12)Nc3c(N2)cccc3F,SMEUFHRBYULHCZ-UHFFFAOYSA-N,-4.565,216.4155,-25.84119,406.02498,5.17615,-722.43448,-0.1347,-0.04599,-722.4644,-0.14324,-0.05443,1036.78702941,-722.43497,-0.13386,-0.04253
21316,21477,Nc1ccc(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,SOIBCUXNVOXREY-UHFFFAOYSA-N,-4.154,244.30567,-37.5714,451.02063,5.54542,-793.32012,-0.10954,-0.03142,-793.36439,-0.12051,-0.03318,1239.832285742,-2442.40525,-0.19277,-0.1157
21317,21478,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,SPEDPIFAAZPSFS-UHFFFAOYSA-N,-1.314,248.37937,-21.76803,450.47938,5.54098,-1195.55054,-0.16203,-0.07994,-1195.57577,-0.15939,-0.08109,1437.242242889,-5559.41816,-0.24204,-0.17903
21318,21479,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cccc3,SPUOGMSLQZLPTC-UHFFFAOYSA-N,-4.523,267.65283,-48.1969,479.72052,5.78096,-959.21671,-0.1305,-0.03844,-959.27118,-0.14062,-0.03649,1676.256689928,-872.74247,-0.12697,-0.06935
21319,21480,c1cc(N)cc(c12)Nc3c(N2)cc(N)c(N)c3N,SQCZEDLUSLOYBI-UHFFFAOYSA-N,-3.658,250.55057,-37.52844,456.76768,5.59259,-848.62333,-0.13132,-0.03179,-848.66702,-0.14314,-0.04116,1406.991347651,-848.62093,-0.12996,-0.02975
21320,21481,c1cccc(c12)Nc3c(N2)cc(N)cc3N,SQKFDLWEJAPTOG-UHFFFAOYSA-N,-3.235,379.3722,-31.87031,662.78318,7.28331,-3689.21044,-0.22014,-0.15679,-3689.24644,-0.20399,-0.14392,5418.865159525,-1890.88627,-0.18979,-0.1288
21321,21482,O=C(O)c(c1)ccc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,SQTAPDLVYZJQET-UHFFFAOYSA-N,-3.032,235.17544,-32.5359,436.47719,5.42607,-738.02138,-0.11525,-0.02832,-738.06041,-0.12541,-0.03851,1121.876785807,-738.02234,-0.13694,-0.03675
21322,21483,c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,SSOLNVSTUWEFHS-UHFFFAOYSA-N,-1.866,261.16534,-44.09781,475.58909,5.74705,-903.91277,-0.118,-0.03469,-903.96332,-0.13094,-0.04473,1544.832815259,-1167.02614,-0.16831,-0.10444
21323,21484,O=C(O)c(c1)cc(C(=O)O)c(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,SSWKRFPTTYKNTA-UHFFFAOYSA-N,-2.592,292.15785,-41.06508,513.35279,6.05697,-1325.73345,-0.18636,-0.12983,-1325.77232,-0.18278,-0.12966,2253.2106971,-797.59025,-0.131,-0.04167
21324,21485,c1cccc(c12)Nc3c(N2)c(C(=O)O)ccc3C(=O)O,SSWYVJCPSXKVDM-UHFFFAOYSA-N,-3.354,281.04433,-43.19956,506.29564,5.99905,-1137.33904,-0.17367,-0.10196,-1137.38306,-0.17123,-0.10186,1789.841714992,-793.32435,-0.12914,-0.03042
21325,21486,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,SUYXORMVHAPJGH-UHFFFAOYSA-N,-0.467,273.71706,-39.86818,486.29282,5.83489,-1137.32219,-0.1672,-0.09678,-1137.36567,-0.16937,-0.10546,1874.886808971,-770.43528,-0.15077,-0.05747
21326,21487,c1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3,SVQNCJSILIJEAW-UHFFFAOYSA-N,-5.071,321.69107,-58.04264,562.91391,6.46371,-1514.11001,-0.1816,-0.11714,-1514.1681,-0.18141,-0.11881,2710.738377465,-1067.89144,-0.16626,-0.07418
21327,21488,Fc1cc(F)c(F)c(c12)Nc3c(N2)ccc(F)c3,SWRMCBDQQAWBGY-UHFFFAOYSA-N,-4.753,231.53592,-12.74586,429.3416,5.36751,-968.73888,-0.16114,-0.0663,-968.75376,-0.15567,-0.06324,1264.630008408,-2442.39384,-0.19476,-0.11674
21328,21489,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3,SZIPPQUEQOTUGA-UHFFFAOYSA-N,-4.961,418.21281,-38.4033,722.94186,7.77702,-4312.65435,-0.24185,-0.1603,-4312.69671,-0.21983,-0.14046,6514.50853062,-770.43643,-0.15107,-0.05756
21329,21490,c1cc(F)c(F)c(c12)Nc3c(N2)cccc3,TXDHFZFDGUVMSX-UHFFFAOYSA-N,-4.395,315.90079,-28.97293,544.02589,6.3087,-2442.38636,-0.19441,-0.12587,-2442.41947,-0.18014,-0.11806,3168.843960883,-869.59055,-0.15693,-0.06454
21330,21491,c1c(N)ccc(c12)Nc3c(N2)ccc(c3)N,TXJWLKOBWOFUDF-UHFFFAOYSA-N,-3.099,225.01159,-25.79528,420.45241,5.29456,-682.72279,-0.12299,-0.03219,-682.75319,-0.1308,-0.0419,1015.198313093,-1173.34765,-0.12774,-0.05779
21331,21492,Fc1cc(F)c(F)c(c12)Nc3c(N2)cc(F)c(F)c3,TYCUCPGFYZEDPO-UHFFFAOYSA-N,-5.078,304.63254,-53.78976,542.4431,6.29571,-1325.72533,-0.1792,-0.11071,-1325.78028,-0.1751,-0.11253,2194.117261369,-1702.507,-0.18471,-0.12975
21332,21493,c1c(O)ccc(c12)Nc3c(N2)c(O)ccc3,TYIBGFSWBPNOQI-UHFFFAOYSA-N,-3.356,242.98804,-8.99092,446.58896,5.50905,-1167.03063,-0.17169,-0.0784,-1167.04072,-0.16346,-0.07243,1552.913899334,-671.2804,-0.14521,-0.05111
21333,21494,OS(=O)(=O)c1cccc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,TZPMUZNBIWMBQC-UHFFFAOYSA-N,-1.189,257.7921,-37.98516,472.3695,5.72063,-948.93119,-0.16722,-0.09356,-948.97177,-0.16396,-0.09648,1396.601430977,-948.93081,-0.16604,-0.09725
21334,21495,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,UAPJMQAJZTYKQR-UHFFFAOYSA-N,-0.294,355.28687,-34.93048,622.12027,6.9496,-3065.82163,-0.21154,-0.13178,-3065.86042,-0.1956,-0.11861,4106.048874597,-968.73283,-0.16098,-0.06554
21335,21496,c1c(O)c(O)c(O)c(c12)Nc3c(N2)cc(O)cc3,UBLQMPMASPPWAW-UHFFFAOYSA-N,-3.165,227.51243,-39.30884,423.54398,5.31993,-872.74158,-0.12786,-0.03943,-872.78771,-0.13757,-0.04886,1268.420623692,-1014.5146,-0.13547,-0.04218
21336,21497,c1c(N)c(N)cc(c12)Nc3c(N2)cc(N)c(N)c3N,UCCJGNVZKQYROC-UHFFFAOYSA-N,-4.183,294.35705,-41.47339,510.17114,6.03086,-1325.74486,-0.17307,-0.11955,-1325.78602,-0.17807,-0.1267,2309.286768425,-1702.50923,-0.18718,-0.12822
21337,21498,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,UDRXFRNLKGJZME-UHFFFAOYSA-N,-2.665,296.86036,-50.23251,527.94654,6.17674,-1325.71318,-0.17329,-0.10762,-1325.76573,-0.17158,-0.11078,2301.829597494,-1137.31623,-0.16666,-0.09824
21338,21499,c1cccc(c12)Nc3c(N2)c(N)cc(N)c3N,UDZRGIZYYSHVHY-UHFFFAOYSA-N,-3.356,314.46748,-50.8218,543.29615,6.30271,-1514.12111,-0.19291,-0.13629,-1514.17131,-0.18744,-0.1318,2742.842466172,-3065.82138,-0.20976,-0.1334
21339,21500,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)c(F)c3F,UGMCIWBZSQQVBA-UHFFFAOYSA-N,-5.085,280.49582,-22.56041,500.17956,5.94886,-1818.98129,-0.17967,-0.10359,-1819.00698,-0.17019,-0.09831,2241.104173482,-797.58757,-0.12942,-0.04121
21340,21501,c1c(O)cc(O)c(c12)Nc3c(N2)c(O)ccc3,UIFAGCVFZDVDGC-UHFFFAOYSA-N,-3.502,251.69039,-39.90166,461.01246,5.62742,-848.6213,-0.1236,-0.02793,-848.66811,-0.1371,-0.03699,1390.098567182,-682.72178,-0.12077,-0.03478
21341,21502,Nc1cc(N)cc(c12)Nc3c(N2)ccc(N)c3N,UKCBGESOZMIZTD-UHFFFAOYSA-N,-3.57,236.59813,-45.23857,435.56186,5.41856,-1023.04515,-0.1281,-0.05657,-1023.0985,-0.13625,-0.04463,1547.192526311,-760.52868,-0.1543,-0.08047
21342,21503,c1c(F)cc(F)c(c12)Nc3c(N2)cccc3,UNYQSXOKLUIYFG-UHFFFAOYSA-N,-4.392,421.8362,-37.39565,714.88483,7.7109,-4312.64599,-0.23429,-0.1562,-4312.688,-0.21208,-0.13701,6416.414448938,-947.88892,-0.13072,-0.05836
21343,21504,Fc1cc(F)c(F)c(c12)Nc3c(N2)c(F)cc(F)c3,USIQTZRVLWKIEB-UHFFFAOYSA-N,-4.991,225.91759,-14.33115,422.33274,5.30999,-869.5906,-0.15507,-0.06267,-869.60727,-0.1513,-0.06086,1128.753361646,-1702.52124,-0.19686,-0.13861
21344,21505,OS(=O)(=O)c(c1)ccc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,USNWTVKBDOANGF-UHFFFAOYSA-N,-1.389,273.46108,-34.06648,484.53926,5.8205,-1137.34538,-0.16672,-0.11068,-1137.37889,-0.17097,-0.11709,1873.669667439,-1167.02515,-0.17004,-0.07452
21345,21506,c1ccc(F)c(c12)Nc3c(N2)ccc(F)c3,UTKHOQCEIKFSHZ-UHFFFAOYSA-N,-4.373,216.26712,-27.03075,405.80591,5.17435,-722.43712,-0.13421,-0.04543,-722.46744,-0.14294,-0.05447,1036.131831173,-1067.87741,-0.1659,-0.07147
21346,21507,Fc1ccc(F)c(c12)Nc3c(N2)cc(F)cc3,UWJBMLFBDDMLTK-UHFFFAOYSA-N,-4.434,416.71529,-36.29037,730.82676,7.84173,-4312.62627,-0.22641,-0.16454,-4312.66682,-0.20817,-0.15036,6523.843206995,-797.58949,-0.13001,-0.04174
21347,21508,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)c(O)c3O,UXBHNSLQNFCPAZ-UHFFFAOYSA-N,-2.942,317.57406,-55.57041,551.68964,6.37159,-1514.10868,-0.17839,-0.12067,-1514.16473,-0.18016,-0.124,2803.030682968,-1137.3374,-0.16751,-0.10285
21348,21509,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,UYLFVCPFHHBVLA-UHFFFAOYSA-N,-2.937,223.19143,-23.58127,416.90321,5.26543,-682.72668,-0.14124,-0.04034,-682.7543,-0.15082,-0.04998,1036.09417022,-848.62451,-0.13492,-0.03285
21349,21510,c1cc(F)cc(c12)Nc3c(N2)cccc3,UYXWYSOOIHFEQG-UHFFFAOYSA-N,-4.295,317.73372,-51.69729,546.22183,6.32672,-1514.13071,-0.1805,-0.12451,-1514.18301,-0.1846,-0.13057,2767.574562823,-3065.80609,-0.20432,-0.13666
21350,21511,c1cc(C(=O)O)cc(c12)Nc3c(N2)ccc(c3)C(=O)O,UZWGMPUUUXIKLD-UHFFFAOYSA-N,-3.58,211.88481,-13.10001,398.64682,5.1156,-671.28075,-0.14624,-0.05326,-671.29573,-0.14848,-0.05739,915.771933403,-1067.88554,-0.16459,-0.07041
21351,21512,c1c(O)cc(O)c(c12)Nc3c(N2)c(O)c(O)cc3,VAOIGDBSQPVEBO-UHFFFAOYSA-N,-3.204,299.49264,-44.6479,525.66338,6.158,-1325.74561,-0.17584,-0.11872,-1325.78926,-0.17749,-0.12214,2261.658082105,-968.74527,-0.16107,-0.06688
21352,21513,c1cc(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3,VCMGZYZFBGMHCG-UHFFFAOYSA-N,-4.799,390.26192,-38.40695,690.03527,7.50696,-3689.22581,-0.22143,-0.14977,-3689.26854,-0.20345,-0.13537,5240.065265103,-2442.40223,-0.19368,-0.12517
21353,21514,Nc1c(N)c(N)c(N)c(c12)Nc3c(N2)c(N)c(N)c(N)c3N,VEDIQIDJBKSVOF-UHFFFAOYSA-N,-4.184,226.93502,-38.39985,421.39131,5.30226,-872.74348,-0.12912,-0.04054,-872.78768,-0.14022,-0.05117,1286.264233157,-4312.65005,-0.23459,-0.15859
21354,21515,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,VFBBMJIGUQWAID-UHFFFAOYSA-N,-2.942,340.74549,-66.68284,583.18677,6.63008,-1702.4947,-0.18503,-0.12777,-1702.56238,-0.18703,-0.13036,3262.400743062,-1702.50893,-0.18663,-0.12712
21355,21516,c1cccc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,VFILIGPGBVTKAU-UHFFFAOYSA-N,-3.113,237.83887,-12.09124,439.21022,5.4485,-1067.87735,-0.16455,-0.0691,-1067.8915,-0.15687,-0.0642,1396.232540223,-722.43449,-0.13471,-0.04601
21356,21517,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)Nc3c(N2)cc(S(=O)(=O)O)cc3S(=O)(=O)O,VFSUCRNJHCIHCJ-UHFFFAOYSA-N,-0.7,278.30556,-37.30225,499.02751,5.9394,-1137.34579,-0.16929,-0.10262,-1137.38181,-0.17025,-0.10511,1829.519625664,-793.32015,-0.10956,-0.03145
21357,21518,Oc1c(O)cc(O)c(c12)Nc3c(N2)c(O)c(O)cc3,VGBXRBRLYJOZQV-UHFFFAOYSA-N,-2.878,259.13035,-39.67573,466.59409,5.67323,-903.91954,-0.13192,-0.03842,-903.96575,-0.14206,-0.03962,1554.761422078,-1195.55058,-0.16202,-0.07984
21358,21519,c1c(O)cc(O)c(c12)Nc3c(N2)cc(O)cc3,VHUWDNRADHDIBJ-UHFFFAOYSA-N,-3.375,350.68041,-36.86448,584.47479,6.64065,-3065.81867,-0.21184,-0.12768,-3065.86126,-0.19926,-0.11727,4192.736559429,-959.21645,-0.13047,-0.03839
21359,21520,c1cc(N)cc(c12)Nc3c(N2)ccc(c3)N,VJERKLPHGDEFQB-UHFFFAOYSA-N,-2.995,243.86721,-16.4268,459.63203,5.61609,-797.35331,-0.21307,-0.10991,-797.36167,-0.22196,-0.12311,1147.939138835,-848.62261,-0.13128,-0.03175
21360,21521,c1cccc(c12)Nc3c(N2)ccc(c3)C(=O)O,VKXCQBYRUXSAAD-UHFFFAOYSA-N,-4.09,272.85697,-34.09013,505.8062,5.99504,-963.26065,-0.1718,-0.09619,-963.2906,-0.18139,-0.11518,1504.187234975,-3689.21064,-0.22014,-0.15675
21361,21522,c1cc(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3,VLRMACUUJILPRW-UHFFFAOYSA-N,-3.062,343.59877,-56.37417,616.93325,6.90703,-1550.91835,-0.23497,-0.13656,-1550.96579,-0.23933,-0.14108,2631.501758389,-738.02129,-0.11526,-0.02821
21362,21523,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)cc(O)cc3,VMOIPTIBIVSNKY-UHFFFAOYSA-N,-2.865,250.76926,-16.46509,470.47531,5.70508,-896.50538,-0.21665,-0.11395,-896.51396,-0.22389,-0.12531,1267.64470947,-903.91253,-0.11799,-0.0347
21363,21524,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,VQDGHUNKHPHFDB-UHFFFAOYSA-N,-2.955,265.55447,-36.40416,497.55271,5.9273,-1097.97904,-0.18765,-0.11086,-1098.01029,-0.19286,-0.11964,1661.157019011,-1325.73403,-0.18635,-0.12979
21364,21525,c1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3,VQMMKGVGMKXFGO-UHFFFAOYSA-N,-2.863,273.0646,-35.62429,501.94643,5.96336,-963.25729,-0.17608,-0.09376,-963.28876,-0.18364,-0.1133,1525.0173589,-1137.33974,-0.17373,-0.10202
21365,21526,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)c(F)cc3,VRHLQRDSGAUDKS-UHFFFAOYSA-N,-4.888,277.68341,-15.70818,517.33906,6.08968,-1293.10405,-0.23037,-0.13148,-1293.11055,-0.22896,-0.13316,1769.785865893,-1137.32308,-0.16725,-0.09681
21366,21527,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)ccc3,VTUIKULLTZCIFN-UHFFFAOYSA-N,-4.907,359.28119,-31.1451,624.47602,6.96893,-2667.59245,-0.25745,-0.16441,-2667.61712,-0.24098,-0.15163,3641.120752433,-1514.11096,-0.18168,-0.11716
21367,21528,Oc1cc(O)cc(c12)Nc3c(N2)c(O)ccc3,VWFVOWXOZQOYLP-UHFFFAOYSA-N,-3.503,278.26639,-15.02055,515.06522,6.07102,-1293.10479,-0.23057,-0.13164,-1293.11034,-0.22978,-0.13404,1780.996394015,-968.73878,-0.1611,-0.06628
21368,21529,c1ccc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,VWJPJHRKDZGDBB-UHFFFAOYSA-N,-3.103,257.7391,-16.78286,482.0185,5.79982,-995.66088,-0.21728,-0.11723,-995.66947,-0.22239,-0.12613,1379.260923597,-4312.65484,-0.24191,-0.16032
21369,21530,c1cc(N)c(N)c(c12)Nc3c(N2)cc(N)c(N)c3N,VZGUDMQAUDGEGE-UHFFFAOYSA-N,-4.115,291.96877,-44.37065,533.36457,6.2212,-1073.86089,-0.15372,-0.08988,-1073.90352,-0.16704,-0.11012,1789.918500905,-2442.38652,-0.19442,-0.12584
21370,21531,OS(=O)(=O)c1cccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,WABUACRPBSHCOL-UHFFFAOYSA-N,-0.576,277.31443,-14.69654,517.30613,6.08941,-1293.0964,-0.23061,-0.13125,-1293.10172,-0.2294,-0.13327,1781.884290854,-682.72252,-0.12298,-0.03198
21371,21532,c1c(O)c(O)c(O)c(c12)Nc3c(N2)cccc3,WDDNHDRVOANGFL-UHFFFAOYSA-N,-3.372,257.78133,-17.10688,482.59519,5.80455,-995.66397,-0.21786,-0.11866,-995.67242,-0.2219,-0.12642,1367.146471449,-1325.72604,-0.17927,-0.1108
21372,21533,c1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)cc3F,WDYPSNMXKBHMAA-UHFFFAOYSA-N,-5.079,270.58505,-16.82613,502.83064,5.97062,-1193.96036,-0.22201,-0.12559,-1193.96813,-0.22224,-0.12875,1616.414704513,-1167.03062,-0.17175,-0.07843
21373,21534,c1c(F)cc(F)c(c12)Nc3c(N2)c(F)cc(F)c3,WDZNQAVCSCCMSP-UHFFFAOYSA-N,-4.83,265.37086,-38.55799,494.51328,5.90236,-1097.98068,-0.18842,-0.10215,-1098.01493,-0.19803,-0.11616,1638.57526211,-948.93158,-0.16731,-0.09358
21374,21535,c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,WKQCHYZDUPYAQV-UHFFFAOYSA-N,-0.94,290.53832,-41.77564,534.28408,6.22875,-1073.86748,-0.16787,-0.0877,-1073.90657,-0.17953,-0.10797,1777.262768168,-3065.82154,-0.21155,-0.13179
21375,21536,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,WMMYHLBBROEGOC-UHFFFAOYSA-N,-0.31,265.60732,-40.86472,494.17767,5.8996,-1097.9744,-0.19256,-0.10579,-1098.01129,-0.20055,-0.1195,1637.818251495,-872.74159,-0.12782,-0.03943
21376,21537,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,WMNWCRWRDNKVQE-UHFFFAOYSA-N,-2.956,292.78582,-45.0181,541.26154,6.28601,-1073.86611,-0.15051,-0.08485,-1073.90982,-0.16621,-0.10635,1782.734840564,-1325.74575,-0.17307,-0.11954
21377,21538,Oc1ccc(O)c(c12)Nc3c(N2)cccc3,WOZSGGRGVRVVFS-UHFFFAOYSA-N,-3.233,290.22271,-13.5422,536.76641,6.24912,-1491.38823,-0.23537,-0.13718,-1491.39242,-0.23152,-0.136,2066.845964673,-1325.71391,-0.17341,-0.10773
21378,21539,c1c(N)c(N)cc(c12)Nc3c(N2)cc(N)c(c3)N,WQLGWFSSNBRYKW-UHFFFAOYSA-N,-3.292,320.03962,-46.31032,580.87068,6.61107,-1362.5341,-0.23301,-0.13475,-1362.57094,-0.23716,-0.14027,2214.000817175,-1514.12184,-0.19295,-0.13629
21379,21540,c1cccc(c12)Nc3c(N2)cccc3S(=O)(=O)O,WUIGKJUWZAGCKJ-UHFFFAOYSA-N,-3.227,277.17961,-15.54028,511.7115,6.0435,-1293.10043,-0.23075,-0.13028,-1293.10753,-0.22971,-0.13259,1773.658728894,-1818.98146,-0.17969,-0.10361
21380,21541,Nc1c(N)c(N)cc(c12)Nc3c(N2)c(N)c(N)c(N)c3N,WVIOUZFTOPGBAM-UHFFFAOYSA-N,-4.459,369.18003,-37.95894,648.20722,7.16369,-2667.61447,-0.25853,-0.15728,-2667.64589,-0.24822,-0.14753,3362.734130465,-848.62072,-0.12356,-0.02789
21381,21542,c1cc(N)c(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,WWRVIIWOOZNFEL-UHFFFAOYSA-N,-4.162,336.38716,-34.44501,597.20595,6.74513,-2044.1853,-0.24638,-0.14314,-2044.21356,-0.23879,-0.13737,2604.705677187,-1023.04512,-0.12812,-0.05658
21382,21543,OS(=O)(=O)c1cccc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,WWZMVJKDHOTHSH-UHFFFAOYSA-N,-0.484,302.00768,-49.06496,552.2605,6.37628,-1129.16116,-0.15361,-0.09018,-1129.20878,-0.16677,-0.11078,1932.799715636,-4312.64629,-0.2342,-0.15606
21383,21544,c1c(N)ccc(c12)Nc3c(N2)cc(N)c(c3)N,XFBPGWMDHDAKOO-UHFFFAOYSA-N,-3.503,270.91398,-41.2488,503.93407,5.97967,-1173.12613,-0.18747,-0.10525,-1173.16504,-0.19377,-0.11907,1802.74963742,-869.59059,-0.15504,-0.06266
21384,21545,Nc1cc(N)c(N)c(c12)Nc3c(N2)c(N)cc(N)c3N,XGGJRTNDQZMHLB-UHFFFAOYSA-N,-4.293,367.35446,-67.19899,634.50108,7.05121,-1739.30232,-0.23574,-0.14375,-1739.35998,-0.24054,-0.14964,3245.103273052,-1137.34636,-0.16669,-0.11062
21385,21546,O=C(O)c1c(C(=O)O)ccc(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,XJNJJDIUZGEBLG-UHFFFAOYSA-N,-2.67,295.92074,-36.5132,542.52086,6.29634,-1174.14593,-0.22652,-0.12755,-1174.1727,-0.2308,-0.13531,1847.334583241,-722.43717,-0.1342,-0.04543
21386,21547,c1cc(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,XJXAGDFTBMTISR-UHFFFAOYSA-N,-3.06,365.52862,-66.34718,646.72752,7.15155,-1739.30578,-0.23764,-0.14651,-1739.36204,-0.24244,-0.1514,3180.977043057,-4312.62652,-0.22642,-0.16449
21387,21548,c1ccc(C(=O)O)c(c12)Nc3c(N2)ccc(C(=O)O)c3C(=O)O,XNSRFERVNJKRGH-UHFFFAOYSA-N,-3.16,299.40882,-47.12062,546.98128,6.33295,-1129.16844,-0.16179,-0.08212,-1129.21415,-0.17463,-0.10374,1912.893295797,-1514.10948,-0.17836,-0.12071
21388,21549,O=C(O)c1c(C(=O)O)ccc(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,XOFPTGKHSPDHLT-UHFFFAOYSA-N,-2.832,310.36403,-51.15732,563.47418,6.4683,-1184.46478,-0.15249,-0.08111,-1184.51419,-0.1663,-0.10248,2080.686774512,-682.7266,-0.1412,-0.04034
21389,21550,c1cc(F)c(F)c(c12)Nc3c(N2)cc(F)cc3F,XOLDXFSQZDTUJT-UHFFFAOYSA-N,-4.853,301.22183,-50.0314,546.94059,6.33262,-1129.16041,-0.16456,-0.08632,-1129.20836,-0.17761,-0.10756,1928.39547485,-1514.13146,-0.18054,-0.12451
21390,21551,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3S(=O)(=O)O,XQAOVNDWYIYUBP-UHFFFAOYSA-N,-0.302,270.75908,-15.3026,507.61419,6.00987,-1193.95103,-0.2263,-0.12633,-1193.95739,-0.22768,-0.13095,1646.950630003,-671.28076,-0.14624,-0.05326
21391,21552,c1cccc(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,XTWKACFCPDLPAO-UHFFFAOYSA-N,-1.056,319.63632,-44.2667,577.60942,6.58431,-1362.54405,-0.23848,-0.14953,-1362.57837,-0.24021,-0.14752,2242.641928864,-1325.74665,-0.17584,-0.11863
21392,21553,c1cccc(c12)Nc3c(N2)cc(N)c(c3)N,XXSIHXZVKOUCRT-UHFFFAOYSA-N,-3.169,281.1491,-48.50511,520.56931,6.11619,-1323.44137,-0.18184,-0.09991,-1323.49015,-0.19122,-0.11481,2075.19805686,-3689.22584,-0.22141,-0.14972
21393,21554,O=C(O)c(c1)c(C(=O)O)cc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,XYUYKTAZTUSDNP-UHFFFAOYSA-N,-2.624,264.74985,-16.21621,498.26552,5.93315,-1094.81301,-0.22308,-0.12321,-1094.82,-0.22519,-0.129,1499.937083504,-872.74347,-0.12936,-0.04064
21394,21555,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)c(F)ccc3F,XYVCQTXDGHIKDF-UHFFFAOYSA-N,-4.861,265.3324,-36.45651,498.08715,5.93169,-1097.97854,-0.19667,-0.10774,-1098.01026,-0.20337,-0.11897,1654.447101112,-1702.49514,-0.18507,-0.12775
21395,21556,Oc1cc(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3,YBFLVKBNIZXWHH-UHFFFAOYSA-N,-2.824,335.68071,-35.06034,598.46934,6.7555,-2044.19084,-0.24815,-0.14736,-2044.22066,-0.23906,-0.13963,2530.029230113,-1067.87733,-0.16452,-0.0691
21396,21557,O=C(O)c(c1)ccc(c12)Nc3c(N2)ccc(c3)C(=O)O,YDXQRLMKULIBCG-UHFFFAOYSA-N,-3.569,277.77806,-15.40209,518.62715,6.10025,-1293.10033,-0.23481,-0.13275,-1293.10701,-0.2342,-0.13488,1781.916291186,-1137.34644,-0.16933,-0.10264
21397,21558,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,YGRKPFCJGCINNW-UHFFFAOYSA-N,-0.623,295.66458,-36.30441,541.4378,6.28746,-1174.15099,-0.23045,-0.13088,-1174.1772,-0.23446,-0.13718,1784.016581634,-903.91928,-0.13193,-0.03842
21398,21559,Oc1c(O)cc(O)c(c12)Nc3c(N2)cc(O)cc3,YHCKWUBUFSUWCE-UHFFFAOYSA-N,-3.153,265.69569,-39.5044,494.11912,5.89912,-1097.97468,-0.19069,-0.10596,-1098.00908,-0.19867,-0.11824,1648.030912538,-3065.8186,-0.21191,-0.12768
21399,21560,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)ccc3C(=O)O,YHDAZRZIULRBAL-UHFFFAOYSA-N,-2.625,291.83079,-45.23104,537.77526,6.2574,-1073.86578,-0.15709,-0.08012,-1073.90934,-0.17143,-0.10305,1775.955382556,-797.35328,-0.21309,-0.10992
21400,21561,c1ccc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)c(C(=O)O)c3C(=O)O,YHNRZNZHKKRQMC-UHFFFAOYSA-N,-2.66,262.90823,-28.18294,490.43698,5.8689,-907.95733,-0.178,-0.0995,-907.98031,-0.18396,-0.11645,1392.747557937,-963.26068,-0.17184,-0.09618
21401,21562,c1cc(C(=O)O)c(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,YJILASIIMLKUGW-UHFFFAOYSA-N,-2.897,271.8926,-32.70687,503.39051,5.97521,-963.25794,-0.17371,-0.09592,-963.28667,-0.18158,-0.11412,1519.661069281,-1550.91841,-0.23498,-0.13657
21402,21563,Oc1c(O)cc(O)c(c12)Nc3c(N2)c(O)c(O)cc3O,YNTRBDZUSOZGRM-UHFFFAOYSA-N,-2.764,271.34056,-15.39724,504.38791,5.9834,-1193.95578,-0.2279,-0.12764,-1193.96171,-0.22847,-0.13166,1641.621351934,-896.50534,-0.21665,-0.11396
21403,21564,c1cccc(c12)Nc3c(N2)ccc(S(=O)(=O)O)c3S(=O)(=O)O,YRZSARJDILMBFK-UHFFFAOYSA-N,-1.915,283.18031,-40.59169,524.80516,6.15096,-1018.56258,-0.15595,-0.08552,-1018.60045,-0.16887,-0.10658,1644.282041886,-1097.97902,-0.18764,-0.11089
21404,21565,c1c(N)c(N)cc(c12)Nc3c(N2)c(N)cc(N)c3N,YSGHDTLIZYNIJZ-UHFFFAOYSA-N,-4.269,272.95463,-35.88278,506.81859,6.00334,-963.25781,-0.17325,-0.09419,-963.29045,-0.18232,-0.11392,1507.18490504,-963.25728,-0.17598,-0.09364
21405,21566,Oc1c(O)c(O)c(O)c(c12)Nc3c(N2)c(O)c(O)cc3,YTHFFMFFIPJJEK-UHFFFAOYSA-N,-2.812,254.86026,-27.32464,480.70418,5.78903,-947.66657,-0.20642,-0.11302,-947.68719,-0.21293,-0.12288,1398.014046132,-1293.10392,-0.23039,-0.13147
21406,21567,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,YUIVCCALQVILGY-UHFFFAOYSA-N,-0.41,264.26743,-16.69209,492.17899,5.8832,-1094.80886,-0.222,-0.12221,-1094.81711,-0.22451,-0.12844,1501.722353643,-2667.59248,-0.25746,-0.16444
21407,21568,c1c(F)cc(F)c(c12)Nc3c(N2)cc(F)cc3,YWOGSWVCLQGDLR-UHFFFAOYSA-N,-4.521,300.69934,-47.96181,551.44851,6.36961,-1129.165,-0.15117,-0.08604,-1129.21161,-0.16635,-0.10702,1922.600523467,-1293.10472,-0.23059,-0.13161
21408,21569,O=C(O)c1cccc(c12)Nc3c(N2)c(C(=O)O)ccc3C(=O)O,YWRLCKRCBMTKTB-UHFFFAOYSA-N,-3.04,428.86585,-55.94299,740.53525,7.92141,-3291.01488,-0.27152,-0.17235,-3291.06673,-0.25493,-0.15489,4336.987301956,-995.66081,-0.21728,-0.11722
21409,21570,c1ccc(O)c(c12)Nc3c(N2)c(O)ccc3,ZBTVZERHIBDEPZ-UHFFFAOYSA-N,-3.272,429.22353,-52.06322,726.98593,7.81021,-3291.01465,-0.27394,-0.17697,-3291.06331,-0.25409,-0.15591,4421.863802319,-1073.86087,-0.15361,-0.0897
21410,21571,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)Nc3c(N2)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ZCMDCXLGRAOCLB-UHFFFAOYSA-N,-0.415,343.43725,-56.5054,614.58854,6.88779,-1550.91764,-0.23874,-0.14307,-1550.96488,-0.2422,-0.14674,2647.400793677,-1293.09635,-0.23059,-0.13124
21411,21572,O=C(O)c1cccc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,ZESVUUVTKRVUIE-UHFFFAOYSA-N,-2.955,368.78757,-38.95104,644.47512,7.13306,-2667.60657,-0.25608,-0.15643,-2667.64019,-0.24702,-0.14833,3418.175365879,-995.66391,-0.21786,-0.11867
21412,21573,Nc1cccc(c12)Nc3c(N2)cccc3N,ZHYLKFYRNUFEDP-UHFFFAOYSA-N,-3.291,259.90877,-32.17846,484.8301,5.82289,-1022.8204,-0.19462,-0.10643,-1022.84694,-0.20215,-0.11958,1519.874405251,-1193.96023,-0.22203,-0.12562
21413,21574,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)c(C(=O)O)cc(C(=O)O)c3C(=O)O,ZHYUKGNPRFHFNC-UHFFFAOYSA-N,-2.918,277.09021,-15.88332,512.15005,6.0471,-1293.10414,-0.22643,-0.12913,-1293.11109,-0.22518,-0.13092,1761.212303886,-1097.98066,-0.18841,-0.10218
21414,21575,c1ccc(F)c(c12)Nc3c(N2)cccc3,ZIJDUMUYXHYGQV-UHFFFAOYSA-N,-4.199,265.94536,-41.21631,498.16006,5.93229,-1097.9734,-0.1831,-0.10953,-1098.01022,-0.19274,-0.12036,1646.612164314,-1073.86741,-0.16778,-0.08758
21415,21576,O=C(O)c1ccc(C(=O)O)c(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,ZLPWVKZGDXDLEM-UHFFFAOYSA-N,-2.711,281.86078,-37.66511,520.12555,6.11255,-1018.56402,-0.16653,-0.08833,-1018.598,-0.17751,-0.10847,1651.008578538,-1097.97437,-0.19253,-0.10584
21416,21577,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)cc(S(=O)(=O)O)c(S(=O)(=O)O)c3S(=O)(=O)O,ZOVVRLPMZSFWMN-UHFFFAOYSA-N,-0.431,266.4649,-45.21639,497.20686,5.92446,-1097.97094,-0.20088,-0.11171,-1098.01239,-0.20787,-0.12287,1638.677103006,-1073.86615,-0.15045,-0.08485
21417,21578,Oc1c(O)cc(O)c(c12)Nc3c(N2)c(O)ccc3,ZOVWJYHSQJWJDA-UHFFFAOYSA-N,-3.341,271.20141,-46.20159,503.49752,5.97609,-1173.12872,-0.19412,-0.10729,-1173.17188,-0.20095,-0.11944,1777.818741899,-1491.38812,-0.23537,-0.13719
21418,21579,O=C(O)c1c(C(=O)O)ccc(c12)Nc3c(N2)c(C(=O)O)c(C(=O)O)c(C(=O)O)c3C(=O)O,ZQFYRHWCQNLCMH-UHFFFAOYSA-N,-2.956,293.53077,-33.70628,536.9584,6.25069,-1174.14905,-0.23566,-0.14338,-1174.17339,-0.23399,-0.14372,1844.727426975,-1362.53415,-0.23301,-0.13477
21419,21580,Fc1c(F)c(F)c(F)c(c12)Nc3c(N2)cc(F)cc3,ZTPILNDROVFTNQ-UHFFFAOYSA-N,-4.976,254.75867,-28.10859,477.02548,5.75884,-947.66508,-0.19581,-0.10786,-947.68619,-0.20337,-0.12063,1391.473939642,-1293.10032,-0.23075,-0.13028
21420,21581,O=C(O)c1cccc(c12)Nc3c(N2)cc(C(=O)O)cc3C(=O)O,ZUJKEMLPNOJRJE-UHFFFAOYSA-N,-3.094,270.68041,-15.96799,502.48956,5.96782,-1193.95627,-0.22265,-0.12462,-1193.96344,-0.22367,-0.12908,1632.458987762,-2667.61444,-0.25845,-0.15725
21421,21582,Nc1ccc(N)c(c12)Nc3c(N2)c(N)c(N)c(N)c3N,ZWPBFUBAXILGSK-UHFFFAOYSA-N,-4.281,281.58418,-37.22921,520.93541,6.1192,-1018.56739,-0.16804,-0.08791,-1018.60043,-0.17854,-0.1076,1649.322044119,-2044.18519,-0.24639,-0.14315
21422,21583,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)Nc3c(N2)c(S(=O)(=O)O)ccc3S(=O)(=O)O,ZWQURRXGXFQTFD-UHFFFAOYSA-N,-0.498,272.93104,-33.55063,505.94563,5.99618,-963.26076,-0.17315,-0.09556,-963.28909,-0.18154,-0.11434,1520.520650725,-1129.16109,-0.15353,-0.08995
21423,21584,c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4,WKHDVHMRMDBUMZ-UHFFFAOYSA-N,-4.539,449.8694,-50.09504,758.88643,8.07201,-3914.4195,-0.2786,-0.18413,-3914.46499,-0.26087,-0.16456,5531.729603441,-1173.12557,-0.18753,-0.10525
21424,21585,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)ccc(N)c4N,AAAWXDYQOIBENS-UHFFFAOYSA-N,-3.217,283.00125,-40.34601,523.35531,6.13906,-1018.55827,-0.15462,-0.09464,-1018.59599,-0.16734,-0.11428,1642.604560163,-1739.30274,-0.23576,-0.14377
21425,21586,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,AAVPQCFIMGBUGJ-UHFFFAOYSA-N,-3.473,366.21337,-64.35439,645.81621,7.14407,-1739.31295,-0.24503,-0.15927,-1739.36769,-0.24678,-0.1558,3165.563953503,-1174.14594,-0.22653,-0.12756
21426,21587,c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4F,ABDJWEHABYPKGY-UHFFFAOYSA-N,-5.206,293.52551,-34.34949,536.26657,6.24502,-1174.14991,-0.23381,-0.14002,-1174.17518,-0.23485,-0.13934,1823.559710244,-1739.3062,-0.23758,-0.14641
21427,21588,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,ACIMLLFQMYEQAT-UHFFFAOYSA-N,-3.428,400.64448,-37.62263,680.63481,7.42982,-3291.0248,-0.26842,-0.16802,-3291.05642,-0.25502,-0.15558,4482.268698038,-1129.16847,-0.16179,-0.08207
21428,21589,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,ACUZMFSJIXKKFM-UHFFFAOYSA-N,-3.292,362.28483,-65.23706,640.31103,7.09889,-1739.30699,-0.23722,-0.15114,-1739.36324,-0.247,-0.15127,3090.67695012,-1184.46484,-0.15249,-0.08109
21429,21590,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,ADMBERWAMBYLIP-UHFFFAOYSA-N,-5.408,340.31457,-52.7226,604.81215,6.80756,-1550.92942,-0.24054,-0.1597,-1550.97264,-0.24726,-0.15475,2661.853018345,-1129.16042,-0.16455,-0.08633
21430,21591,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,ADMDKXYTZBAWKB-UHFFFAOYSA-N,-1.663,302.17838,-49.17814,551.06448,6.36646,-1129.16372,-0.15111,-0.08536,-1129.21104,-0.16603,-0.10649,1933.617120969,-1193.95099,-0.22631,-0.1263
21431,21592,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,ADOFIYFXHXAOTN-UHFFFAOYSA-N,-5.41,276.64552,-48.55999,513.79309,6.06058,-1248.28264,-0.18329,-0.10937,-1248.32903,-0.19196,-0.11945,1938.7196189,-1362.54402,-0.23871,-0.14947
21432,21593,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4,AEJVBXBMNBKTQH-UHFFFAOYSA-N,-5.277,277.65448,-15.05839,517.68378,6.09251,-1293.10465,-0.23192,-0.13131,-1293.11048,-0.23048,-0.13317,1771.428611195,-1323.44135,-0.18184,-0.09991
21433,21594,Nc1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,AEVHINYUPHFFOP-UHFFFAOYSA-N,-3.307,257.82558,-16.35344,486.9007,5.83988,-995.65895,-0.21884,-0.11798,-995.66652,-0.22356,-0.12665,1382.100091223,-1094.81295,-0.22309,-0.12324
21434,21595,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,AFELMAZNKGEJLK-UHFFFAOYSA-N,-5.409,436.62004,-42.81947,735.00314,7.87601,-3914.42318,-0.27763,-0.17678,-3914.46019,-0.26084,-0.1604,5580.999269818,-1097.97851,-0.19667,-0.10773
21435,21596,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4,AFSJBZKEDODZKH-UHFFFAOYSA-N,-5.501,367.36652,-33.6758,637.02191,7.07189,-2667.60921,-0.25924,-0.1628,-2667.63656,-0.24646,-0.1502,3522.186755872,-2044.19066,-0.24814,-0.14737
21436,21597,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,AFUGNEGMFYKEAK-UHFFFAOYSA-N,-5.526,320.32514,-46.30101,580.3241,6.60659,-1362.52856,-0.22898,-0.13264,-1362.56556,-0.23278,-0.14054,2293.081242794,-1293.10024,-0.23483,-0.13273
21437,21598,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,AFWPPKDPIPBDOT-UHFFFAOYSA-N,-3.504,265.59335,-40.78146,494.01106,5.89824,-1097.97559,-0.18899,-0.10256,-1098.01239,-0.19782,-0.11683,1637.717026747,-1174.15101,-0.23046,-0.13093
21438,21599,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,AFYIFNZDNLDYMV-UHFFFAOYSA-N,-3.307,516.64659,-53.67486,830.0944,8.6564,-5161.20836,-0.29468,-0.20518,-5161.26029,-0.2734,-0.1775,8192.957247404,-1097.97468,-0.19069,-0.10595
21439,21600,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,AGTWHPGINHDNDB-UHFFFAOYSA-N,-3.493,463.43833,-55.54761,776.57364,8.21717,-3914.42719,-0.27919,-0.17896,-3914.47752,-0.26081,-0.16141,5537.860568718,-1073.86581,-0.15708,-0.08011
21440,21601,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,AIFWYONQWZJTSR-UHFFFAOYSA-N,-0.912,414.75749,-39.85841,695.88433,7.55497,-3291.01974,-0.27009,-0.1786,-3291.05467,-0.25026,-0.1601,4565.969956377,-907.95732,-0.17792,-0.09945
21441,21602,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,AIUYDHQJDBAWDY-UHFFFAOYSA-N,-3.322,271.49505,-47.26434,504.19965,5.98185,-1173.12581,-0.18494,-0.10669,-1173.17121,-0.19256,-0.11967,1789.050662949,-963.25795,-0.1737,-0.09592
21442,21603,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,AJLLJPSPRIHATG-UHFFFAOYSA-N,-5.438,283.58673,-14.29584,525.31363,6.15513,-1392.24091,-0.23551,-0.13483,-1392.24613,-0.23311,-0.13528,1928.524270548,-1193.95571,-0.22791,-0.12765
21443,21604,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)C(=O)O,AJZIEKQKHXFWHV-UHFFFAOYSA-N,-3.631,383.80413,-48.91013,674.20308,7.37703,-2667.60213,-0.25722,-0.15519,-2667.64524,-0.247,-0.1461,3345.148321436,-1018.56259,-0.15595,-0.08554
21444,21605,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,AKWMSDGTWNWOKH-UHFFFAOYSA-N,-5.407,290.83177,-45.12712,534.77899,6.23281,-1073.86104,-0.16144,-0.08418,-1073.90523,-0.17396,-0.10632,1766.612183967,-963.25786,-0.17321,-0.09421
21445,21606,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,AMGIUJOFLNWMIE-UHFFFAOYSA-N,-1.896,265.73436,-40.97339,496.83666,5.92142,-1097.97528,-0.18515,-0.10801,-1098.01204,-0.19603,-0.11919,1644.470520929,-947.66653,-0.20642,-0.11301
21446,21607,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,ANIZJEYVLZJXTQ-UHFFFAOYSA-N,-2.471,283.20199,-40.30216,524.01681,6.14449,-1018.56117,-0.1594,-0.08961,-1018.59829,-0.1711,-0.10987,1643.339708914,-1094.80879,-0.22199,-0.12222
21447,21608,Nc1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,APBVANPCIUGGNG-UHFFFAOYSA-N,-3.389,270.99362,-42.05907,506.63677,6.00185,-1173.1321,-0.18694,-0.11459,-1173.16963,-0.19334,-0.12242,1790.315868541,-1129.16501,-0.15113,-0.08601
21448,21609,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,AQLPPBZRRPFVJB-UHFFFAOYSA-N,-3.144,270.77049,-15.53317,505.75632,5.99463,-1193.95454,-0.22326,-0.12544,-1193.96062,-0.2241,-0.12952,1635.00050576,-3291.01437,-0.27156,-0.17239
21449,21610,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,AREUSUGWEXKBLT-UHFFFAOYSA-N,-2.957,281.64041,-51.20234,520.40806,6.11487,-1323.43441,-0.1785,-0.09962,-1323.48703,-0.18882,-0.11552,2086.583497927,-3291.01426,-0.27397,-0.17699
21450,21611,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,ARXMJANDYYHAHB-UHFFFAOYSA-N,-3.959,272.85002,-36.99349,505.60393,5.99338,-963.25806,-0.17213,-0.0918,-963.29217,-0.18208,-0.11229,1492.003656901,-1550.91771,-0.23874,-0.14309
21451,21612,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ASKYLXPLAJFQJL-UHFFFAOYSA-N,-3.235,372.38123,-64.02338,643.09923,7.12177,-1739.3203,-0.2455,-0.15958,-1739.3744,-0.24742,-0.15634,3147.78209476,-2667.60657,-0.25608,-0.15644
21452,21613,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,ASSYUWABYBFQEJ-UHFFFAOYSA-N,-3.464,263.74361,-15.65118,490.92335,5.8729,-1094.80091,-0.22222,-0.12146,-1094.80796,-0.22527,-0.12823,1515.388393462,-1022.82036,-0.19459,-0.10643
21453,21614,Nc1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,ATQZMUVDHREWJG-UHFFFAOYSA-N,-3.455,350.19784,-56.77069,609.95324,6.84975,-1550.93769,-0.241,-0.1407,-1550.98351,-0.24278,-0.14403,2648.511056986,-1293.104,-0.22642,-0.12911
21454,21615,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,AUMFNGVMUJGCKK-UHFFFAOYSA-N,-3.39,318.43181,-53.78313,573.97942,6.55452,-1239.76377,-0.15702,-0.08164,-1239.81558,-0.17083,-0.1024,2229.321599817,-1097.97337,-0.18311,-0.10951
21455,21616,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,AUNFSCNEGNFEIJ-UHFFFAOYSA-N,-5.271,367.84411,-63.86802,650.86777,7.18552,-1739.31014,-0.24439,-0.15754,-1739.36511,-0.24509,-0.15554,3156.45953831,-1018.56402,-0.16654,-0.0883
21456,21617,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,AWCRXCWHRAHOBY-UHFFFAOYSA-N,-3.699,264.73774,-15.94963,499.33215,5.9419,-1094.80948,-0.22635,-0.12407,-1094.81673,-0.22902,-0.13052,1511.531385904,-1097.97091,-0.20089,-0.11163
21457,21618,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,AWSFRGSHSFMOEU-UHFFFAOYSA-N,-2.89,263.89184,-29.35155,492.8273,5.88852,-907.96077,-0.17734,-0.09675,-907.98442,-0.1863,-0.11487,1381.788010072,-1173.12761,-0.19412,-0.10741
21458,21619,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,AXOOFZAULOMOIX-UHFFFAOYSA-N,-5.174,260.65427,-36.4473,489.16893,5.8585,-1022.81855,-0.18672,-0.10978,-1022.84984,-0.1971,-0.1205,1516.13267814,-1174.14899,-0.23577,-0.14335
21459,21620,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,AXOVLDQUZWTVKG-UHFFFAOYSA-N,-3.436,291.13243,-43.09675,536.1232,6.24384,-1073.86107,-0.16282,-0.08611,-1073.90153,-0.1754,-0.10629,1784.521924785,-947.66505,-0.19578,-0.10789
21460,21621,c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,AYDRQWGLOZDSOG-UHFFFAOYSA-N,-2.709,344.01635,-54.7207,613.03802,6.87506,-1550.92765,-0.23652,-0.14675,-1550.9723,-0.24386,-0.14872,2680.272726961,-1193.95617,-0.22265,-0.1246
21461,21622,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,AYKBXDFYUOUCOH-UHFFFAOYSA-N,-5.404,273.91558,-36.57766,511.35212,6.04055,-963.26294,-0.16866,-0.08699,-963.29486,-0.1802,-0.10778,1517.421366559,-1018.56738,-0.16804,-0.08789
21462,21623,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)C(=O)O,BAAFJQGRGJOVQI-UHFFFAOYSA-N,-3.999,324.12179,-47.14659,569.34838,6.51651,-1362.54112,-0.23381,-0.13447,-1362.57814,-0.23689,-0.13959,2256.7622336,-963.26076,-0.17322,-0.09555
21463,21624,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4,BAEULKNKPDYCMS-UHFFFAOYSA-N,-3.402,271.36266,-15.13421,503.49163,5.97604,-1193.9506,-0.23146,-0.12862,-1193.95667,-0.23264,-0.13312,1656.090011921,-3914.4195,-0.27858,-0.18416
21464,21625,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,BANLGZMYYYTXPJ-UHFFFAOYSA-N,-3.309,283.08181,-38.13816,527.81892,6.17569,-1018.5665,-0.15825,-0.08706,-1018.59976,-0.16985,-0.10698,1658.339302188,-1018.55828,-0.15469,-0.09467
21465,21626,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,BBUSUHSDZBPDGK-UHFFFAOYSA-N,-3.5,274.23596,-35.71797,510.86008,6.03651,-963.2546,-0.14793,-0.09335,-963.28482,-0.1585,-0.11325,1513.820608096,-1739.3132,-0.24503,-0.15921
21466,21627,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,BEIZPXXHHORGBR-UHFFFAOYSA-N,-3.16,344.40118,-56.67778,625.82181,6.97998,-1550.91669,-0.23426,-0.13446,-1550.96453,-0.23869,-0.14008,2675.877723204,-1174.14987,-0.23402,-0.13999
21467,21628,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,BGEHNZZGQGCTET-UHFFFAOYSA-N,-5.33,318.0602,-45.06366,572.36544,6.54127,-1362.53082,-0.23243,-0.14154,-1362.56673,-0.23785,-0.14537,2288.726054393,-3291.0244,-0.26844,-0.16806
21468,21629,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,BGYBINGJTWTHJK-UHFFFAOYSA-N,-3.154,254.80421,-28.87782,478.12046,5.76782,-947.66906,-0.19623,-0.10698,-947.6917,-0.20456,-0.11952,1387.622662046,-1739.30741,-0.2372,-0.15118
21469,21630,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,BHBDAKRUANBCBF-UHFFFAOYSA-N,-3.206,271.08881,-44.14841,502.89411,5.97114,-1173.12781,-0.18429,-0.1063,-1173.16925,-0.19614,-0.11916,1794.62764241,-1550.92942,-0.24053,-0.15972
21470,21631,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4O,BHOXSOZKRRCTJA-UHFFFAOYSA-N,-3.771,265.92755,-44.49294,496.71053,5.92039,-1097.97328,-0.19318,-0.10519,-1098.01486,-0.20103,-0.11924,1632.093899227,-1129.16362,-0.15104,-0.08519
21471,21632,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4,BJQYUBUDVVZJSV-UHFFFAOYSA-N,-5.08,387.86594,-77.33397,678.01885,7.40835,-1927.69076,-0.24005,-0.15218,-1927.76048,-0.2472,-0.15446,3621.205713136,-1248.28199,-0.18329,-0.10935
21472,21633,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,BKBXVTCDZCMMFI-UHFFFAOYSA-N,-3.314,293.28823,-43.99308,539.56934,6.27212,-1073.8625,-0.14962,-0.08513,-1073.90356,-0.16312,-0.10605,1798.276075175,-1293.10455,-0.23191,-0.1313
21473,21634,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BKQVCXBCQCXSJJ-UHFFFAOYSA-N,-1.318,260.51355,-37.7043,486.93305,5.84015,-1022.82293,-0.19416,-0.10626,-1022.85607,-0.20272,-0.11944,1502.587095706,-995.65888,-0.21885,-0.11798
21474,21635,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BKYNJDWRHYBBFS-UHFFFAOYSA-N,-1.035,260.48189,-37.51999,487.55607,5.84526,-1022.82444,-0.18993,-0.10312,-1022.85724,-0.19934,-0.11689,1503.44841823,-3914.42311,-0.27763,-0.17677
21475,21636,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,BLJVCRUCSMJIIT-UHFFFAOYSA-N,-3.473,264.01059,-30.94778,493.59444,5.89482,-907.95489,-0.17299,-0.09924,-907.98057,-0.18168,-0.11769,1387.708323683,-2667.60922,-0.2592,-0.16278
21476,21637,O=S(=O)(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,BMHMINRZBUEXMF-UHFFFAOYSA-N,-1.879,275.45558,-43.0301,509.28668,6.0236,-1248.29617,-0.18548,-0.10229,-1248.33599,-0.19441,-0.11468,1919.633044491,-1362.5286,-0.22894,-0.13263
21477,21638,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,BNTJYUMSMRMELG-UHFFFAOYSA-N,-3.779,369.94366,-66.25941,665.00216,7.30152,-1739.31104,-0.23816,-0.14145,-1739.36789,-0.24288,-0.14646,3149.578585028,-1097.97556,-0.18897,-0.10258
21478,21639,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,BPDMJVVFMSDMPN-UHFFFAOYSA-N,-5.419,257.33723,-16.37213,480.66092,5.78867,-995.65344,-0.22164,-0.11896,-995.66161,-0.2263,-0.12766,1387.393819596,-5161.20831,-0.2947,-0.20519
21479,21640,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,BPNZLLCWCYDJAV-UHFFFAOYSA-N,-3.464,271.25765,-15.80945,509.49367,6.0253,-1193.95731,-0.23188,-0.12892,-1193.96421,-0.23186,-0.1327,1637.259231742,-3914.4271,-0.2792,-0.17897
21480,21641,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,BPYXZVLYSXLIPP-UHFFFAOYSA-N,-3.249,277.88102,-15.00892,514.32719,6.06497,-1293.09891,-0.23119,-0.13147,-1293.10457,-0.23047,-0.13392,1785.427140419,-3291.01915,-0.27014,-0.17863
21481,21642,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,BSGNJGHLVJUFBX-UHFFFAOYSA-N,-3.399,271.6383,-15.74603,509.08383,6.02193,-1193.96367,-0.22722,-0.12707,-1193.97031,-0.22779,-0.13126,1633.603133572,-1173.12522,-0.18498,-0.10672
21482,21643,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,BSUGUGZCRKXYIX-UHFFFAOYSA-N,-3.041,400.76097,-37.88255,686.41927,7.47729,-3291.0256,-0.2692,-0.16716,-3291.05757,-0.25488,-0.15411,4469.765908789,-1392.2408,-0.23555,-0.13488
21483,21644,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,BTOBLIYSNWPDIF-UHFFFAOYSA-N,-3.959,271.28624,-15.83479,507.51117,6.00903,-1193.95622,-0.22649,-0.12699,-1193.96299,-0.22723,-0.13127,1640.436300179,-2667.60215,-0.25724,-0.15521
21484,21645,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4,BTTWEAKRWDSGAW-UHFFFAOYSA-N,-3.871,386.37463,-75.09343,677.16862,7.40137,-1927.68805,-0.23693,-0.15442,-1927.75376,-0.24491,-0.15405,3684.336857277,-1073.86108,-0.16143,-0.08414
21485,21646,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,BTTXZDKVMZODOW-UHFFFAOYSA-N,-5.262,283.21553,-40.00887,518.39727,6.09837,-1018.5573,-0.14651,-0.08824,-1018.59272,-0.15768,-0.10923,1657.983682685,-1097.97523,-0.18515,-0.108
21486,21647,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,BVEKTNALLYORIJ-UHFFFAOYSA-N,-3.246,416.06758,-86.46873,721.42925,7.76461,-2116.07993,-0.24649,-0.15524,-2116.15616,-0.25096,-0.1587,4216.815820484,-1018.56119,-0.15941,-0.08962
21487,21648,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,BXAPHMWYRVFYLA-UHFFFAOYSA-N,-3.312,478.6837,-48.0927,796.25135,8.37866,-4537.81154,-0.28635,-0.18809,-4537.85461,-0.26685,-0.17063,6986.228294903,-1173.13117,-0.18696,-0.1146
21488,21649,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BXFVMPDAMAAYCU-UHFFFAOYSA-N,-1.082,296.8549,-12.1808,543.16745,6.30165,-1590.52833,-0.23952,-0.2462,-1590.53078,-0.2343,-0.1387,2228.262181166,-1193.95449,-0.22328,-0.12545
21489,21650,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,BYAFCBOYTNFLQT-UHFFFAOYSA-N,-3.149,262.77909,-29.57829,489.40954,5.86047,-907.95777,-0.17856,-0.09685,-907.98238,-0.18535,-0.11465,1378.059521654,-1323.43439,-0.17849,-0.09962
21490,21651,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,BYIZLGCIESPIEN-UHFFFAOYSA-N,-3.185,382.49531,-44.86659,666.38496,7.31287,-2667.60145,-0.26049,-0.16061,-2667.6417,-0.24606,-0.14786,3409.577106594,-963.25808,-0.17211,-0.09184
21491,21652,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)C(=O)O,CCSQYUBEXLQQJC-UHFFFAOYSA-N,-4.033,439.54808,-42.59126,734.13442,7.86888,-3914.39738,-0.26735,-0.18262,-3914.43566,-0.25182,-0.1671,5833.454386059,-1739.32071,-0.24549,-0.1596
21492,21653,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CDMVOGVAZSROPO-UHFFFAOYSA-N,-1.346,283.66939,-14.41625,527.05401,6.16941,-1392.2461,-0.23164,-0.13349,-1392.25106,-0.22901,-0.13366,1912.126023901,-1094.80082,-0.22222,-0.12143
21493,21654,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,CFLVGXHFOTUYHS-UHFFFAOYSA-N,-3.333,288.975,-22.7889,526.31175,6.16332,-1420.77428,-0.23333,-0.13426,-1420.79019,-0.22991,-0.13356,1834.846920496,-1550.93773,-0.24103,-0.14075
21494,21655,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,CFNUFZIFQIEOSG-UHFFFAOYSA-N,-3.447,264.07721,-31.46481,493.9809,5.89799,-907.95684,-0.18005,-0.09418,-907.98376,-0.18868,-0.11336,1385.230278962,-1239.76374,-0.15701,-0.08166
21495,21656,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CJAKDLSBPCAQEZ-UHFFFAOYSA-N,-0.81,271.80577,-15.80135,503.98921,5.98012,-1193.95349,-0.22708,-0.12794,-1193.96082,-0.22865,-0.13304,1659.392387304,-1739.31064,-0.2444,-0.15754
21496,21657,Nc1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,CJLKZJNHIQUMFV-UHFFFAOYSA-N,-3.389,476.56524,-49.21125,777.28744,8.22302,-4537.81762,-0.29456,-0.20391,-4537.86449,-0.27101,-0.17249,6784.673800402,-1094.80943,-0.22635,-0.12406
21497,21658,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(O)c4O,CLUDSUFQUVEWFJ-UHFFFAOYSA-N,-3.062,273.7636,-36.79423,508.05631,6.0135,-963.2644,-0.16394,-0.08518,-963.29869,-0.17723,-0.10663,1501.242788491,-907.96076,-0.17738,-0.09671
21498,21659,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,CMLKOLUEGRIFPE-UHFFFAOYSA-N,-5.414,292.02042,-42.81758,540.53985,6.28009,-1073.86639,-0.15807,-0.08682,-1073.90601,-0.17022,-0.10739,1786.781400091,-1022.81852,-0.1867,-0.1098
21499,21660,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,CMOKQFXLCAFIFN-UHFFFAOYSA-N,-5.29,318.71474,-42.76652,571.46456,6.53388,-1362.54149,-0.2426,-0.16051,-1362.57557,-0.24083,-0.15183,2278.159291204,-1073.86106,-0.16278,-0.08611
21500,21661,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CNOYXTCFICMJLW-UHFFFAOYSA-N,-1.15,254.97937,-27.9131,479.27049,5.77726,-947.66311,-0.18968,-0.11374,-947.68436,-0.19828,-0.12335,1399.60099702,-1550.92771,-0.23645,-0.14674
21501,21662,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,CORHSXXLZOSMLV-UHFFFAOYSA-N,-1.807,262.8034,-26.4642,489.69447,5.86281,-907.96023,-0.17528,-0.10158,-907.98063,-0.18197,-0.11784,1389.59789824,-963.2629,-0.16865,-0.08699
21502,21663,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,CQHWUABUMNDKPS-UHFFFAOYSA-N,-3.624,277.57216,-15.53265,513.23138,6.05597,-1293.10684,-0.22658,-0.12839,-1293.11372,-0.22604,-0.13122,1769.567278673,-1362.54115,-0.23385,-0.1345
21503,21664,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,CQTBYKCEDNNPBL-UHFFFAOYSA-N,-3.492,265.81309,-41.33037,496.27855,5.91684,-1097.98359,-0.18851,-0.10419,-1098.02068,-0.19695,-0.11596,1639.76740922,-1193.95052,-0.23142,-0.12862
21504,21665,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CQVJAAZKJIZYRM-UHFFFAOYSA-N,-0.909,403.55891,-37.25031,662.96044,7.28477,-3291.02398,-0.26841,-0.16674,-3291.05376,-0.25657,-0.15541,4570.185771071,-1018.56648,-0.15825,-0.08707
21505,21666,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CSQCDXPLGGJCEH-UHFFFAOYSA-N,-1.12,462.36188,-54.54594,770.3346,8.16596,-3914.42695,-0.27908,-0.18367,-3914.47772,-0.26056,-0.164,5526.848760583,-963.25458,-0.14796,-0.0933
21506,21667,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,CSQMJAALBYNJBQ-UHFFFAOYSA-N,-1.162,260.45274,-37.11191,489.50595,5.86126,-1022.81839,-0.1903,-0.10416,-1022.85097,-0.19952,-0.11827,1509.828533065,-1550.91676,-0.23429,-0.1345
21507,21668,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,CTFYYVANKQXOTI-UHFFFAOYSA-N,-3.131,260.18407,-33.11025,487.38182,5.84383,-1022.82809,-0.1956,-0.1083,-1022.85545,-0.20281,-0.11882,1517.122468765,-1362.53087,-0.23241,-0.14153
21508,21669,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,CTLPPRQLUXUDBB-UHFFFAOYSA-N,-5.325,526.16831,-55.71376,819.29843,8.5678,-5161.21894,-0.29876,-0.20812,-5161.27279,-0.27428,-0.17963,8252.560668696,-947.66906,-0.19624,-0.10697
21509,21670,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,CUVJKKUDPMATCJ-UHFFFAOYSA-N,-1.892,430.30243,-58.31025,742.6345,7.93863,-3291.01283,-0.26955,-0.16565,-3291.0661,-0.2541,-0.15078,4331.691648691,-1173.12703,-0.18431,-0.10637
21510,21671,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,CUWQAHIWWWDXAO-UHFFFAOYSA-N,-3.273,266.15978,-39.39768,495.30708,5.90887,-1097.97145,-0.19179,-0.11776,-1098.00612,-0.19705,-0.12357,1666.639513542,-1097.97323,-0.19318,-0.10521
21511,21672,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,CVCKEZXZFGDAKG-UHFFFAOYSA-N,-3.356,319.62504,-43.86554,577.82482,6.58608,-1362.54391,-0.24159,-0.15195,-1362.5776,-0.24051,-0.15054,2233.723984101,-1927.69111,-0.24006,-0.15218
21512,21673,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,CVTUXUPTBZRDRP-UHFFFAOYSA-N,-3.155,316.51281,-45.09145,567.53454,6.50163,-1362.53434,-0.23427,-0.1445,-1362.5698,-0.23999,-0.14751,2230.36393498,-1073.8625,-0.14964,-0.08509
21513,21674,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,CWYPJIPGPJKKQB-UHFFFAOYSA-N,-3.016,292.06203,-45.37268,537.59738,6.25594,-1073.86374,-0.15394,-0.08282,-1073.90709,-0.16784,-0.10484,1773.659375942,-1022.82292,-0.19418,-0.10633
21514,21675,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,DBFRHRQCZPFAOL-UHFFFAOYSA-N,-5.272,300.03168,-45.34722,548.50602,6.34546,-1129.16511,-0.16558,-0.08725,-1129.20726,-0.1772,-0.1073,1929.841143086,-1022.82444,-0.18994,-0.10311
21515,21676,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4O,DCBSLAXMIKXMCL-UHFFFAOYSA-N,-2.887,271.25134,-15.57345,508.60874,6.01804,-1193.9526,-0.22954,-0.12791,-1193.95961,-0.23091,-0.13268,1653.113285124,-907.95487,-0.17302,-0.09921
21516,21677,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,DCLHMBPIPBFLMM-UHFFFAOYSA-N,-3.163,337.10197,-37.6407,601.48159,6.78022,-2044.1882,-0.24525,-0.14296,-2044.21933,-0.23963,-0.13899,2526.759716574,-1248.29606,-0.1855,-0.10232
21517,21678,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DCLIOCJDSUQWIW-UHFFFAOYSA-N,-3.403,271.65479,-47.55659,502.97476,5.9718,-1173.12526,-0.18725,-0.11453,-1173.1699,-0.19381,-0.12341,1787.240402775,-1739.31131,-0.23814,-0.1415
21518,21679,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,DCRYRXKTHRCYSF-UHFFFAOYSA-N,-5.037,450.15546,-43.79462,735.88075,7.88321,-3914.43339,-0.27894,-0.17929,-3914.47062,-0.26176,-0.16383,5647.336760833,-995.65337,-0.22169,-0.11903
21519,21680,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,DFIUGCXGQPPVCN-UHFFFAOYSA-N,-3.376,265.8396,-39.39808,495.40094,5.90964,-1097.97165,-0.1859,-0.10749,-1098.00741,-0.19288,-0.12004,1664.087929576,-1193.95725,-0.23189,-0.12897
21520,21681,Nc1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,DFRGALWGICSFRG-UHFFFAOYSA-N,-3.347,417.32218,-43.71256,703.43792,7.61696,-3291.01429,-0.2659,-0.16956,-3291.05188,-0.25065,-0.15654,4572.487819923,-1293.09882,-0.23116,-0.13148
21521,21682,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DGGABDNRYFXJGK-UHFFFAOYSA-N,-3.398,447.31698,-43.35765,747.49514,7.97852,-3914.43603,-0.28052,-0.18435,-3914.47436,-0.26104,-0.16557,5598.98441938,-1193.9636,-0.22722,-0.12704
21522,21683,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,DGPLKZXOXRKFAU-UHFFFAOYSA-N,-5.129,249.20613,-20.77172,469.1637,5.69432,-872.51324,-0.20482,-0.11124,-872.52623,-0.21285,-0.12239,1270.379790906,-3291.02527,-0.26922,-0.16719
21523,21684,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)N,DHBCVUHWJUTYJO-UHFFFAOYSA-N,-3.675,263.82168,-15.28924,495.93538,5.91403,-1094.7992,-0.22288,-0.12231,-1094.80528,-0.2258,-0.12876,1517.509965784,-1193.95615,-0.22649,-0.12699
21524,21685,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,DHGXDDNGKNOWSF-UHFFFAOYSA-N,-3.789,264.65659,-16.61985,493.49558,5.89401,-1094.81517,-0.21845,-0.12025,-1094.82315,-0.22156,-0.12702,1497.847207348,-1927.68843,-0.23694,-0.15439
21525,21686,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,DKHHRSOKDDVJCJ-UHFFFAOYSA-N,-3.286,250.80019,-16.91785,470.92256,5.70875,-896.50848,-0.2172,-0.11539,-896.51703,-0.22331,-0.12561,1256.012933965,-1018.55732,-0.14652,-0.08829
21526,21687,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,DLBPUSTZKYQPNJ-UHFFFAOYSA-N,-3.443,342.01786,-52.36668,595.25154,6.72909,-1550.92661,-0.24199,-0.15837,-1550.96927,-0.24541,-0.15468,2713.245449688,-2116.08075,-0.2465,-0.15525
21527,21688,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,DLIYNJJGZKIJAZ-UHFFFAOYSA-N,-3.32,339.5811,-56.54951,605.87169,6.81625,-1550.90761,-0.22973,-0.13841,-1550.9551,-0.23425,-0.14684,2786.46384804,-4537.81145,-0.28633,-0.18805
21528,21689,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,DMWQKRLXZNFEBA-UHFFFAOYSA-N,-3.73,270.65314,-15.7076,501.63852,5.96083,-1193.95265,-0.22563,-0.12539,-1193.96008,-0.22714,-0.13038,1645.293907431,-1590.52833,-0.23945,-0.14172
21529,21690,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,DNALUFUAVUORHJ-UHFFFAOYSA-N,-5.274,257.82889,-16.40834,488.02564,5.84911,-995.65856,-0.22249,-0.12016,-995.66622,-0.22649,-0.12816,1381.30866894,-907.95778,-0.17855,-0.09688
21530,21691,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,DNEHPFAIBTTZOX-UHFFFAOYSA-N,-3.269,257.79281,-17.15168,482.24087,5.80164,-995.66355,-0.22122,-0.12079,-995.67215,-0.22446,-0.12786,1366.631844302,-2667.60143,-0.26048,-0.16059
21531,21692,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,DPKQILXZESXZNG-UHFFFAOYSA-N,-3.176,284.30015,-13.84211,524.40322,6.14766,-1392.24501,-0.23636,-0.13588,-1392.24908,-0.23362,-0.13602,1925.831405157,-3914.3974,-0.26732,-0.18262
21532,21693,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(C(=O)O)c4C(=O)O,DQHAMJLGUKPURX-UHFFFAOYSA-N,-3.399,366.95094,-63.39964,648.08366,7.16268,-1739.31162,-0.24527,-0.15908,-1739.36606,-0.24555,-0.15632,3114.638421967,-1392.24599,-0.23165,-0.13348
21533,21694,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,DRPOEDAEOOSGME-UHFFFAOYSA-N,-3.735,446.07508,-42.49371,751.0404,8.00762,-3914.44375,-0.28313,-0.18542,-3914.48063,-0.26315,-0.16546,5513.122572964,-1420.77435,-0.23333,-0.13428
21534,21695,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,DRPWGXJZSPXSPJ-UHFFFAOYSA-N,-3.876,270.81831,-40.97268,506.64588,6.00193,-1173.13463,-0.18689,-0.10979,-1173.17154,-0.19616,-0.11885,1792.085874936,-907.95681,-0.18004,-0.09423
21535,21696,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,DRZGXEPPABRSOR-UHFFFAOYSA-N,-3.008,373.95006,-64.22239,645.9425,7.1451,-1739.3157,-0.24255,-0.15981,-1739.37079,-0.24792,-0.15774,3184.238133154,-1193.95341,-0.2271,-0.12795
21536,21697,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,DSAMIDHALWUERU-UHFFFAOYSA-N,-3.484,257.41383,-15.96775,486.99524,5.84066,-995.65199,-0.21865,-0.11772,-995.65907,-0.22375,-0.12666,1390.394848944,-4537.81767,-0.29458,-0.20391
21537,21698,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DSJASFYENPOYTB-UHFFFAOYSA-N,-3.141,277.69701,-15.3166,518.30366,6.0976,-1293.10071,-0.22912,-0.1303,-1293.1073,-0.22872,-0.13308,1783.619162363,-963.26443,-0.16393,-0.08519
21538,21699,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,DSXQVAVKPNZPJB-UHFFFAOYSA-N,-3.257,264.76234,-16.31133,499.31219,5.94174,-1094.81256,-0.22678,-0.12535,-1094.81974,-0.22817,-0.1306,1499.088703407,-1073.86641,-0.15809,-0.08673
21539,21700,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,DWINAHMMPUXDNA-UHFFFAOYSA-N,-3.801,270.38607,-14.40751,505.6619,5.99385,-1193.94163,-0.22667,-0.12603,-1193.94676,-0.22826,-0.13111,1662.051801071,-1362.54142,-0.24242,-0.16035
21540,21701,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,DWYSWDTUJOEGEE-UHFFFAOYSA-N,-3.801,282.72911,-42.08083,521.38002,6.12285,-1018.56543,-0.15842,-0.08113,-1018.60495,-0.17243,-0.10369,1627.48553453,-947.66307,-0.18971,-0.11381
21541,21702,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,DWZWLORRGFLQQG-UHFFFAOYSA-N,-3.53,270.76079,-15.17909,505.97099,5.99639,-1193.95082,-0.22753,-0.12625,-1193.95708,-0.22862,-0.13084,1647.660096988,-907.9602,-0.17517,-0.1015
21542,21703,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,DYERGABFWQOGAB-UHFFFAOYSA-N,-3.003,270.8652,-15.77021,508.20811,6.01475,-1193.9518,-0.22687,-0.12666,-1193.95873,-0.22781,-0.13105,1642.235907958,-1293.10672,-0.22654,-0.12838
21543,21704,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,DZBUXIXBLXGFMZ-UHFFFAOYSA-N,-3.356,414.03766,-43.55057,706.75112,7.64415,-3291.02001,-0.26852,-0.17558,-3291.0581,-0.25279,-0.16122,4463.638274665,-1097.98358,-0.18853,-0.10418
21544,21705,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4F,DZNGFUCLNISWNG-UHFFFAOYSA-N,-5.354,272.72393,-31.99951,507.92297,6.01241,-963.26631,-0.17181,-0.09392,-963.29263,-0.18118,-0.11212,1518.893616036,-3291.02372,-0.26841,-0.16673
21545,21706,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,DZUNFINIRCANOA-UHFFFAOYSA-N,-5.32,382.6996,-45.12959,667.31419,7.3205,-2667.60123,-0.25909,-0.16008,-2667.64151,-0.24524,-0.14688,3438.763251886,-3914.42686,-0.27905,-0.18366
21546,21707,Fc1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,FAHLIJFRPCTSLY-UHFFFAOYSA-N,-5.401,321.73209,-44.65322,565.87004,6.48797,-1362.54067,-0.24026,-0.149,-1362.57549,-0.23856,-0.14865,2288.001049447,-1022.81839,-0.19032,-0.10415
21547,21708,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,FBXFQPATKSGVDW-UHFFFAOYSA-N,-5.429,291.49816,-44.27943,537.66819,6.25652,-1073.86976,-0.15966,-0.081,-1073.91244,-0.17382,-0.10306,1773.528194737,-1022.82807,-0.19559,-0.10828
21548,21709,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,FCYHDLSVVAAWBS-UHFFFAOYSA-N,-1.34,277.36911,-13.96267,513.11245,6.055,-1293.09127,-0.23179,-0.13074,-1293.09576,-0.23145,-0.13364,1799.214889434,-5161.21917,-0.29882,-0.20813
21549,21710,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,FDXJYSYLBYRUBU-UHFFFAOYSA-N,-5.307,273.12072,-32.77313,510.08497,6.03015,-963.26086,-0.16312,-0.09439,-963.28862,-0.17206,-0.11235,1525.952040211,-3291.01262,-0.26957,-0.16566
21550,21711,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FHUZJQXRMQANJU-UHFFFAOYSA-N,-3.022,253.92032,-23.95116,476.03483,5.75071,-852.65426,-0.18755,-0.10435,-852.67224,-0.19331,-0.12053,1256.757538692,-1097.97142,-0.19179,-0.11775
21551,21712,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,FIYFPLKWAQGKAE-UHFFFAOYSA-N,-3.103,277.88376,-15.02466,515.94456,6.07824,-1293.09927,-0.2267,-0.12935,-1293.10491,-0.22662,-0.13242,1786.245498687,-1362.54389,-0.24158,-0.15197
21552,21713,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FJKNBJWRJOOUFZ-UHFFFAOYSA-N,-2.968,395.62391,-73.21273,681.01844,7.43296,-1927.70278,-0.24451,-0.16055,-1927.76623,-0.24985,-0.15879,3670.656806777,-1362.53438,-0.23403,-0.1445
21553,21714,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,FKEKLMGDLBJMRI-UHFFFAOYSA-N,-0.803,274.23615,-35.80713,510.26663,6.03164,-963.25616,-0.14563,-0.089,-963.28695,-0.1575,-0.10941,1514.677418101,-1073.86377,-0.15395,-0.0828
21554,21715,Fc1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,FKOUHNMSFFSAHA-UHFFFAOYSA-N,-5.261,404.51521,-43.5942,689.53831,7.50289,-3291.00732,-0.26297,-0.16455,-3291.04458,-0.2507,-0.1541,4462.956247812,-1129.1651,-0.16557,-0.08727
21555,21716,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,FMLMIHJLWAHOQE-UHFFFAOYSA-N,-3.346,270.84686,-43.33099,501.93752,5.96329,-1173.13054,-0.18886,-0.10452,-1173.17014,-0.1968,-0.11713,1782.345108614,-1193.95253,-0.22954,-0.12787
21556,21717,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,FMPMISBLWORJDX-UHFFFAOYSA-N,-1.858,291.87097,-45.15129,536.20138,6.24448,-1073.86127,-0.15108,-0.0875,-1073.90516,-0.16641,-0.10875,1772.796281832,-2044.18807,-0.24527,-0.143
21557,21718,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,FPLRHOMRFJRBES-UHFFFAOYSA-N,-1.084,271.54318,-16.11271,504.28042,5.98251,-1193.96586,-0.22231,-0.12404,-1193.97345,-0.22381,-0.12917,1631.899377371,-1173.12451,-0.18726,-0.11454
21558,21719,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,FPNAEMWHNSVOKG-UHFFFAOYSA-N,-5.507,336.90537,-37.53071,602.03631,6.78478,-2044.18847,-0.24509,-0.14097,-2044.21964,-0.23884,-0.13682,2535.05604152,-3914.43328,-0.27897,-0.17931
21559,21720,c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,FQJSYPNINABPDJ-UHFFFAOYSA-N,-3.582,259.67833,-29.96342,484.96234,5.82397,-1022.82532,-0.19467,-0.10594,-1022.84942,-0.20279,-0.11876,1520.260067664,-1097.97163,-0.18592,-0.10752
21560,21721,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,FRLDDYGPVSTCNF-UHFFFAOYSA-N,-3.61,249.52665,-25.29913,468.93391,5.69243,-872.50901,-0.20024,-0.10593,-872.5277,-0.20892,-0.12044,1258.134030699,-3291.01391,-0.26592,-0.16959
21561,21722,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,FSNXISZJSGGIMW-UHFFFAOYSA-N,-5.41,293.32517,-36.18619,537.00228,6.25106,-1174.13697,-0.22529,-0.12538,-1174.1645,-0.23038,-0.13338,1834.227479237,-3914.43623,-0.28058,-0.18365
21562,21723,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FSZTXXSWONJFIZ-UHFFFAOYSA-N,-0.81,293.53418,-34.29211,536.24105,6.24481,-1174.14992,-0.2347,-0.14372,-1174.17505,-0.23626,-0.14265,1823.564263594,-872.5132,-0.20485,-0.11118
21563,21724,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,FYNSPGVIKLZJSW-UHFFFAOYSA-N,-3.192,260.15374,-32.50552,488.57832,5.85365,-1022.82252,-0.19551,-0.10917,-1022.84933,-0.20213,-0.12022,1522.383854501,-1094.79916,-0.22288,-0.1223
21564,21725,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,GALHEQQQKXKOKE-UHFFFAOYSA-N,-3.305,284.77587,-14.59948,524.23682,6.14629,-1392.24729,-0.23762,-0.13747,-1392.25272,-0.23546,-0.13764,1928.679856774,-1094.81509,-0.21845,-0.12023
21565,21726,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,GAZYOSLRJGNLTQ-UHFFFAOYSA-N,-3.632,283.70162,-42.22762,527.46945,6.17282,-1018.56942,-0.15408,-0.07727,-1018.60862,-0.16971,-0.10074,1637.073479102,-896.50845,-0.2172,-0.11543
21566,21727,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,GBUNCVKURCOXMG-UHFFFAOYSA-N,-3.846,343.45326,-53.5884,611.98496,6.86642,-1550.9276,-0.24374,-0.15726,-1550.97157,-0.24392,-0.15546,2674.431733257,-1550.92662,-0.24196,-0.15835
21567,21728,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(N)c4N,GCHMOEXUMQUBRC-UHFFFAOYSA-N,-3.486,369.19584,-35.36413,644.76261,7.13542,-2667.61263,-0.25938,-0.1565,-2667.64109,-0.24706,-0.14554,3451.366281443,-1550.90768,-0.22973,-0.13843
21568,21729,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,GDUJEJVVGYJVOA-UHFFFAOYSA-N,-5.415,270.91277,-41.71221,505.94119,5.99614,-1173.13392,-0.18756,-0.11082,-1173.17132,-0.19295,-0.11957,1790.789812836,-1193.95256,-0.22565,-0.12543
21569,21730,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,GELUCMZTASTXLO-UHFFFAOYSA-N,-3.392,254.54503,-26.01304,477.07495,5.75924,-947.66789,-0.19655,-0.11097,-947.6869,-0.20396,-0.12228,1391.325014087,-995.65851,-0.2225,-0.12016
21570,21731,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GEOBSQHRVSWXJT-UHFFFAOYSA-N,-1.346,319.61859,-43.8425,576.81628,6.5778,-1362.54408,-0.24105,-0.14935,-1362.57783,-0.23904,-0.14855,2230.309664957,-995.66351,-0.22121,-0.12081
21571,21732,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,GFWYYYDYYXXNOQ-UHFFFAOYSA-N,-1.12,459.60231,-51.79548,767.46644,8.14242,-3914.43137,-0.28195,-0.18784,-3914.47938,-0.26179,-0.16603,5536.841078307,-1392.24493,-0.23632,-0.13574
21572,21733,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,GJUKHYXBIWDMSB-UHFFFAOYSA-N,-3.802,281.37109,-49.90462,518.42285,6.09858,-1323.43732,-0.18289,-0.10039,-1323.48748,-0.19174,-0.11548,2074.931040389,-1739.31192,-0.24541,-0.1591
21573,21734,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,GJZPZZCZESMDJO-UHFFFAOYSA-N,-3.808,321.84739,-46.30235,582.73098,6.62634,-1362.54465,-0.23484,-0.13427,-1362.58035,-0.23739,-0.13898,2195.654459998,-3914.44372,-0.28315,-0.18546
21574,21735,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,GKRNBZCBILHWEK-UHFFFAOYSA-N,-0.916,389.63074,-74.19978,681.14114,7.43397,-1927.69735,-0.24689,-0.16444,-1927.76288,-0.25046,-0.16049,3644.41964559,-1173.13402,-0.18691,-0.10981
21575,21736,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,GKTJRZHBZBTTKD-UHFFFAOYSA-N,-1.315,284.07671,-41.02232,529.93621,6.19307,-1018.56167,-0.14214,-0.08204,-1018.59778,-0.15639,-0.10446,1651.021223854,-1739.31617,-0.24249,-0.15981
21576,21737,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,GNQHGYJZVBLVKG-UHFFFAOYSA-N,-3.23,393.2094,-76.52232,674.28604,7.37771,-1927.69957,-0.23858,-0.14665,-1927.7661,-0.24618,-0.1503,3654.481035413,-995.65194,-0.21865,-0.11767
21577,21738,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,GNVSXGVOZHXJLO-UHFFFAOYSA-N,-3.633,255.26313,-34.26112,478.52259,5.77112,-947.66119,-0.20133,-0.10856,-947.6907,-0.2091,-0.1227,1368.943229527,-1293.1006,-0.22913,-0.13031
21578,21739,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,GOEGQVFOUYPAKB-UHFFFAOYSA-N,-3.702,264.36092,-16.14641,497.63651,5.92799,-1094.80738,-0.21929,-0.12091,-1094.81442,-0.22228,-0.12739,1505.154515522,-1094.81253,-0.22677,-0.12536
21579,21740,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,GOXFGAGUVGSMHQ-UHFFFAOYSA-N,-3.307,336.05308,-30.78111,588.03253,6.66985,-2044.19159,-0.25136,-0.15343,-2044.21716,-0.23852,-0.14094,2622.575110414,-1193.94157,-0.22668,-0.12602
21580,21741,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,GOZNYITYKRZTHP-UHFFFAOYSA-N,-3.444,320.04673,-46.54109,581.09764,6.61294,-1362.53396,-0.23183,-0.13045,-1362.57113,-0.23584,-0.13667,2213.76644848,-1018.56547,-0.15841,-0.08114
21581,21742,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,GSJUXWDBFCTIDM-UHFFFAOYSA-N,-5.271,273.7988,-36.60714,508.46472,6.01685,-963.26293,-0.16845,-0.08929,-963.29667,-0.18088,-0.10993,1500.550148818,-1193.95071,-0.22753,-0.12621
21582,21743,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,GSKLHBFDMFXFKE-UHFFFAOYSA-N,-2.719,264.17687,-16.93719,493.02844,5.89017,-1094.81239,-0.21837,-0.12111,-1094.82042,-0.2208,-0.12686,1490.795020961,-1193.95172,-0.22688,-0.12667
21583,21744,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,GSWXGVFGJKNUSH-UHFFFAOYSA-N,-3.138,254.02262,-23.8024,477.13802,5.75976,-852.6543,-0.1861,-0.1041,-852.67087,-0.19016,-0.11997,1272.166520033,-3291.01978,-0.2685,-0.17554
21584,21745,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,GTVPTCVRCONTFR-UHFFFAOYSA-N,-1.118,316.443,-45.31775,569.77107,6.51998,-1362.53424,-0.23221,-0.13858,-1362.56961,-0.23901,-0.14096,2229.842437733,-963.26629,-0.17179,-0.09387
21585,21746,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,GUSISTJAKDVLEU-UHFFFAOYSA-N,-3.413,290.82045,-13.41858,534.03872,6.22673,-1491.38788,-0.23887,-0.1396,-1491.39176,-0.23531,-0.13819,2076.886121387,-2667.60123,-0.25913,-0.1601
21586,21747,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,GUUUMPWEQXZKCN-UHFFFAOYSA-N,-1.164,437.56008,-42.41615,739.53145,7.91317,-3914.43001,-0.2854,-0.18775,-3914.46777,-0.26432,-0.16324,5501.234634407,-1362.54064,-0.24025,-0.149
21587,21748,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,GWFRAHRIOURJDH-UHFFFAOYSA-N,-1.118,317.61136,-43.67152,573.42104,6.54994,-1362.53003,-0.23911,-0.1487,-1362.56475,-0.23591,-0.15033,2298.458462625,-1073.8698,-0.15965,-0.08099
21588,21749,c1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,GYDUAICFDJQOCV-UHFFFAOYSA-N,-4.106,260.46147,-36.83332,486.34577,5.83533,-1022.81908,-0.1938,-0.10723,-1022.85054,-0.20202,-0.1205,1506.871355456,-1293.0912,-0.23179,-0.13073
21589,21750,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,GZDLIHXWNYUZJI-UHFFFAOYSA-N,-5.023,438.44592,-42.74038,740.8299,7.92382,-3914.42116,-0.27668,-0.17829,-3914.45698,-0.26137,-0.1636,5680.520531449,-963.26085,-0.1631,-0.0943
21590,21751,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,GZYFPZSOZGOUPV-UHFFFAOYSA-N,-5.165,341.92415,-56.73426,611.14962,6.85957,-1550.92168,-0.2374,-0.14413,-1550.96902,-0.24193,-0.14786,2656.156661996,-852.65425,-0.18752,-0.10435
21591,21752,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4,HAFDYPPYRUUXJV-UHFFFAOYSA-N,-5.356,260.48047,-35.34095,489.98116,5.86516,-1022.82225,-0.1982,-0.10878,-1022.85241,-0.20512,-0.11999,1518.581553568,-1293.09919,-0.2267,-0.12927
21592,21753,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,HBAZQWXDQHNHAO-UHFFFAOYSA-N,-3.409,368.70389,-38.48854,638.47194,7.08379,-2667.60821,-0.25556,-0.15751,-2667.64008,-0.24749,-0.14992,3457.506054019,-1927.70306,-0.2444,-0.16054
21593,21754,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HBGIFXXAZMUBIV-UHFFFAOYSA-N,-3.054,271.28841,-15.82953,507.8164,6.01153,-1193.95656,-0.22227,-0.12486,-1193.96328,-0.22381,-0.12977,1640.969216797,-963.25614,-0.14565,-0.08899
21594,21755,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,HCVNFPLFZHJIJO-UHFFFAOYSA-N,-5.258,392.3493,-72.07655,671.57672,7.35548,-1927.70156,-0.2491,-0.16808,-1927.76396,-0.25337,-0.16454,3674.712756246,-3291.00704,-0.26302,-0.1646
21595,21756,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,HDFZITWHZUOONV-UHFFFAOYSA-N,-5.292,276.75816,-48.98847,510.85683,6.03649,-1248.2821,-0.18889,-0.11702,-1248.32789,-0.19338,-0.12339,1937.385622573,-1173.12945,-0.18886,-0.10464
21596,21757,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4,HFTVRBOOMZTPCX-UHFFFAOYSA-N,-5.493,260.72003,-36.60554,489.78019,5.86351,-1022.81681,-0.18884,-0.11314,-1022.84848,-0.19818,-0.12322,1514.848130116,-1073.86131,-0.1511,-0.0875
21597,21758,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,HFUZBINZXXXZIA-UHFFFAOYSA-N,-5.407,401.08905,-36.41777,691.67531,7.52042,-3291.03852,-0.27303,-0.16926,-3291.06798,-0.25734,-0.15335,4326.687730632,-1193.96575,-0.22232,-0.12405
21598,21759,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HGBUHJGOVISBEM-UHFFFAOYSA-N,-3.337,270.67246,-16.04276,502.09718,5.9646,-1193.95578,-0.22621,-0.12672,-1193.96308,-0.22652,-0.13054,1631.957541226,-2044.18804,-0.24513,-0.14103
21599,21760,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HGFYNSSJHTWQEC-UHFFFAOYSA-N,-1.072,274.00823,-38.40453,510.36574,6.03245,-963.25764,-0.1704,-0.09103,-963.29394,-0.18299,-0.11207,1502.82031565,-1022.82528,-0.19464,-0.10596
21600,21761,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,HHRHEXWZXZKHBS-UHFFFAOYSA-N,-3.006,413.92149,-44.86211,709.17222,7.66402,-3291.02194,-0.27168,-0.17322,-3291.06139,-0.2565,-0.15688,4425.538881273,-872.50899,-0.20023,-0.10592
21601,21762,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HIUVEKVHNLFYSL-UHFFFAOYSA-N,-3.081,368.72787,-34.49393,632.29336,7.03309,-2667.60725,-0.2582,-0.1611,-2667.63677,-0.24532,-0.14842,3532.058639123,-1174.13697,-0.22527,-0.12535
21602,21763,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,HJSDFYSEQWLWPZ-UHFFFAOYSA-N,-5.361,270.90447,-44.31842,504.57319,5.98492,-1173.13391,-0.18801,-0.10375,-1173.17556,-0.1959,-0.1163,1779.782727263,-1174.14988,-0.23468,-0.14376
21603,21764,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,HLBYKNFRUZCLHJ-UHFFFAOYSA-N,-5.33,257.7385,-16.50811,481.23683,5.7934,-995.6573,-0.2201,-0.11798,-995.66617,-0.22571,-0.12749,1391.355882195,-1022.8225,-0.19548,-0.10924
21604,21765,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,HMINYKKDURGSGR-UHFFFAOYSA-N,-5.192,270.75785,-16.13577,507.40735,6.00818,-1193.95536,-0.22301,-0.12547,-1193.96218,-0.22379,-0.12942,1631.232034639,-1392.24719,-0.23764,-0.13749
21605,21766,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,HMMZSNLABDIPCG-UHFFFAOYSA-N,-5.293,301.15331,-48.842,547.20291,6.33477,-1129.16328,-0.15351,-0.08186,-1129.21095,-0.16729,-0.10415,1926.718380485,-1018.56944,-0.15407,-0.0771
21606,21767,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,HMUKDJYXVWSXGG-UHFFFAOYSA-N,-3.115,271.72807,-15.44597,505.23496,5.99035,-1193.96131,-0.23285,-0.1299,-1193.9672,-0.23247,-0.1333,1636.261662187,-1550.9276,-0.2438,-0.15727
21607,21768,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,HNUIIBVBBKZEHY-UHFFFAOYSA-N,-5.271,369.79886,-66.28359,657.86299,7.24293,-1739.31129,-0.23922,-0.14374,-1739.3679,-0.24313,-0.14733,3107.332761146,-2667.61264,-0.25939,-0.15652
21608,21769,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,HOFKHIQBRMLXMA-UHFFFAOYSA-N,-5.433,387.67233,-77.20695,677.08562,7.40069,-1927.69309,-0.2394,-0.14931,-1927.76074,-0.24681,-0.15177,3626.729558863,-1173.13289,-0.18759,-0.11082
21609,21770,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,HOSBWWCIDQHZEC-UHFFFAOYSA-N,-1.2,284.79489,-14.63774,524.91918,6.15189,-1392.24778,-0.23352,-0.13545,-1392.25316,-0.23147,-0.13623,1929.069395009,-947.66784,-0.19654,-0.11097
21610,21771,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)ccc(N)c4N,HOSNIYYWNYLAML-UHFFFAOYSA-N,-3.311,382.47248,-41.8227,661.18228,7.27017,-2667.60507,-0.26246,-0.16589,-2667.64254,-0.24572,-0.149,3449.983888882,-1362.54406,-0.24103,-0.14938
21611,21772,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,HPRQMTIRYABPGJ-UHFFFAOYSA-N,-1.836,398.07879,-76.19948,693.26765,7.53349,-1927.70351,-0.2431,-0.14762,-1927.76967,-0.24761,-0.15135,3663.020879257,-3914.43129,-0.28197,-0.18785
21612,21773,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,HQFUTCABMCJXKO-UHFFFAOYSA-N,-3.621,264.44001,-15.56217,493.51658,5.89418,-1094.80182,-0.22367,-0.12245,-1094.80833,-0.22682,-0.12937,1520.416681956,-1323.43728,-0.18288,-0.10043
21613,21774,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,HQQKIYLZYVINCG-UHFFFAOYSA-N,-3.322,414.16857,-43.77359,707.13086,7.64726,-3291.01992,-0.2688,-0.17455,-3291.05839,-0.25161,-0.15997,4450.7906818,-1362.54469,-0.23485,-0.13427
21614,21775,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,HTOZXSDAHGNMEF-UHFFFAOYSA-N,-5.319,369.16582,-38.25612,648.01465,7.16211,-2667.61415,-0.25842,-0.15545,-2667.64626,-0.2472,-0.14585,3356.095037646,-1927.69748,-0.24696,-0.16445
21615,21776,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,HTWICIJMLTZUPY-UHFFFAOYSA-N,-3.198,319.20241,-46.1993,577.91397,6.58681,-1362.53554,-0.23268,-0.13254,-1362.57222,-0.2365,-0.13748,2178.869809952,-1018.56165,-0.14215,-0.08199
21616,21777,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)N,HUKAYHOBIBODPS-UHFFFAOYSA-N,-4.059,260.61935,-34.25087,488.38829,5.85209,-1022.81787,-0.19199,-0.11571,-1022.84593,-0.19888,-0.12351,1529.533244151,-1927.70006,-0.23858,-0.14667
21617,21778,Fc1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,HVMSBRANKQLCKG-UHFFFAOYSA-N,-5.405,283.20413,-39.25927,520.22821,6.11339,-1018.56215,-0.16125,-0.09009,-1018.59847,-0.17139,-0.10968,1661.122578612,-947.66116,-0.20133,-0.10856
21618,21779,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HWMURWANXKSRDZ-UHFFFAOYSA-N,-3.055,367.00987,-63.70032,630.73948,7.02034,-1739.31464,-0.24223,-0.15542,-1739.36896,-0.24495,-0.15374,3178.516712526,-1094.80731,-0.21928,-0.1209
21619,21780,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,HWVGYTBONPFCSZ-UHFFFAOYSA-N,-3.118,271.28392,-16.00928,508.81858,6.01976,-1193.95335,-0.2284,-0.12798,-1193.96098,-0.22951,-0.13258,1649.17821191,-2044.19122,-0.25139,-0.15348
21620,21781,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,HXNIHGAVPFPLFP-UHFFFAOYSA-N,-1.225,366.38902,-62.08322,629.14605,7.00726,-1739.31042,-0.2437,-0.16302,-1739.3631,-0.24904,-0.15866,3181.298546989,-1362.534,-0.23186,-0.13044
21621,21782,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4,IABXQDWLHITZEQ-UHFFFAOYSA-N,-3.039,257.74261,-16.86693,481.71852,5.79735,-995.66043,-0.22079,-0.11941,-995.66918,-0.22521,-0.12769,1378.858176233,-963.26296,-0.16845,-0.08927
21622,21783,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,IASQXUNMYNGYNO-UHFFFAOYSA-N,-3.307,249.51608,-23.09793,470.8775,5.70838,-872.50699,-0.20914,-0.11181,-872.52301,-0.2165,-0.1237,1271.97536076,-1094.8123,-0.21836,-0.1211
21623,21784,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,IATYOOSKYJQEQM-UHFFFAOYSA-N,-5.431,277.77213,-14.93406,515.33969,6.07327,-1293.09892,-0.22967,-0.13116,-1293.10456,-0.22912,-0.13359,1786.408183548,-852.65425,-0.1861,-0.10411
21624,21785,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,IAYWIKFHZUQQHD-UHFFFAOYSA-N,-2.711,523.98079,-50.90722,817.25329,8.55101,-5161.22832,-0.2968,-0.20394,-5161.27548,-0.27495,-0.18063,8243.160260624,-1362.5343,-0.23226,-0.13859
21625,21786,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,ICBHDCQOSBMWSA-UHFFFAOYSA-N,-3.779,294.12717,-36.55944,539.33523,6.2702,-1174.13534,-0.2241,-0.12303,-1174.16342,-0.22958,-0.13219,1864.67307074,-1491.38778,-0.23889,-0.13964
21626,21787,c1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4,ICFRYFYSNHFNPX-UHFFFAOYSA-N,-4.119,284.34952,-14.01509,523.74363,6.14224,-1392.24109,-0.23279,-0.13492,-1392.24588,-0.23076,-0.13593,1938.245590353,-3914.43001,-0.28546,-0.18777
21627,21788,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,ICQWUOJGDYTWFP-UHFFFAOYSA-N,-3.918,388.7159,-77.44545,663.50963,7.28927,-1927.694,-0.23668,-0.14655,-1927.76163,-0.24467,-0.14953,3654.42471205,-1362.52998,-0.23915,-0.14875
21628,21789,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)C(=O)O,IDVAAHGEGBBSJV-UHFFFAOYSA-N,-4.033,276.27999,-48.26769,511.2076,6.03936,-1248.28295,-0.18118,-0.10255,-1248.33013,-0.18997,-0.11638,1931.450721667,-1022.81907,-0.1938,-0.10723
21629,21790,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4O,IDVHAGCYNNAGNY-UHFFFAOYSA-N,-3.829,391.2155,-73.02591,672.15993,7.36026,-1927.69681,-0.24564,-0.15913,-1927.76065,-0.24833,-0.15765,3723.280893591,-3914.4211,-0.27672,-0.17836
21630,21791,Fc1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,IEFGHDLDMSQSST-UHFFFAOYSA-N,-5.579,281.70344,-42.37845,518.91236,6.1026,-1018.56092,-0.1635,-0.08509,-1018.60128,-0.17533,-0.10704,1618.537492125,-1550.92174,-0.23743,-0.14413
21631,21792,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,IFAIDAPNDYTSEA-UHFFFAOYSA-N,-3.061,337.17933,-39.81119,603.70378,6.79846,-2044.18992,-0.24479,-0.14201,-2044.22392,-0.24022,-0.13932,2450.592933716,-1022.82224,-0.19823,-0.10879
21632,21793,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,IGJKAHAERIYOQX-UHFFFAOYSA-N,-3.439,427.82191,-53.69132,737.45679,7.89614,-3291.01767,-0.2739,-0.17721,-3291.06797,-0.25599,-0.15723,4338.492107804,-2667.60821,-0.25556,-0.1575
21633,21794,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,IGOVXSZGLVZLNJ-UHFFFAOYSA-N,-1.883,271.18465,-16.322,507.18959,6.00639,-1193.95706,-0.22505,-0.1267,-1193.96455,-0.22601,-0.13079,1637.517351453,-1193.95648,-0.22228,-0.12484
21634,21795,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,IHJXPQQARVGHCB-UHFFFAOYSA-N,-3.021,365.55781,-66.3309,647.5466,7.15827,-1739.30584,-0.23651,-0.14373,-1739.3623,-0.24083,-0.14935,3175.64673318,-1927.70181,-0.24917,-0.16811
21635,21796,c1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,IIBIBBAZNRJTAT-UHFFFAOYSA-N,-3.909,272.84139,-37.12192,505.64183,5.99369,-963.25965,-0.16767,-0.08783,-963.29421,-0.17871,-0.10873,1492.879618332,-1248.28203,-0.1889,-0.11706
21636,21797,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,IIBRXWRTVXEZHY-UHFFFAOYSA-N,-3.622,291.08148,-40.8075,536.3562,6.24575,-1073.86516,-0.16493,-0.08755,-1073.90114,-0.17664,-0.10695,1798.909563914,-1022.81678,-0.18885,-0.11313
21637,21798,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,INMPBXPPCYFNBU-UHFFFAOYSA-N,-1.12,465.38844,-52.02267,765.60011,8.12711,-3914.43079,-0.28128,-0.18426,-3914.47763,-0.26204,-0.16511,5568.021285281,-3291.03802,-0.27301,-0.16928
21638,21799,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)c(c4)O,IOERBBIHLSJZNX-UHFFFAOYSA-N,-2.964,292.96244,-45.30188,542.37586,6.29515,-1073.86872,-0.15185,-0.08025,-1073.9121,-0.16667,-0.10251,1783.338518488,-1193.9557,-0.2262,-0.12673
21639,21800,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,IPDBDIMRYLGDOE-UHFFFAOYSA-N,-3.705,293.03539,-46.57303,535.43964,6.23823,-1073.85945,-0.15386,-0.09075,-1073.90509,-0.16726,-0.11192,1784.238020841,-963.25766,-0.17039,-0.09103
21640,21801,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,IPTYLWBQEQNKGR-UHFFFAOYSA-N,-3.121,344.14414,-54.50698,615.09011,6.89191,-1550.92568,-0.23782,-0.15028,-1550.9711,-0.24149,-0.14817,2716.034242368,-3291.02176,-0.27168,-0.17323
21641,21802,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,IQGVSHKLNQGEHY-UHFFFAOYSA-N,-3.163,290.47832,-27.83842,532.46012,6.21378,-1420.77231,-0.22894,-0.1285,-1420.79292,-0.23037,-0.133,1771.77904229,-2667.60724,-0.25818,-0.16109
21642,21803,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,IQVIAEWDISHSBC-UHFFFAOYSA-N,-3.123,345.61747,-53.98291,620.08543,6.9329,-1550.9402,-0.2412,-0.15506,-1550.98365,-0.24604,-0.15114,2634.273249758,-1173.13272,-0.18802,-0.10377
21643,21804,c1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,IRDIWLJOMIZDDB-UHFFFAOYSA-N,-3.851,266.30363,-42.27174,498.73671,5.93702,-1097.97193,-0.19083,-0.11464,-1098.0097,-0.19855,-0.12317,1652.015112018,-995.65725,-0.22011,-0.11799
21644,21805,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,ISGFSTWQTJEFOR-UHFFFAOYSA-N,-5.089,369.16861,-66.79002,636.22657,7.06537,-1739.30508,-0.23705,-0.14436,-1739.36181,-0.24358,-0.14798,3171.92201967,-1193.95527,-0.223,-0.12547
21645,21806,c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,ISWAWGVRHFDWBZ-UHFFFAOYSA-N,-2.482,415.44245,-46.87966,722.15526,7.77057,-3291.01651,-0.26624,-0.16875,-3291.05772,-0.25092,-0.15652,4442.718992622,-1129.16329,-0.15352,-0.08187
21646,21807,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(C(=O)O)c4C(=O)O,ITJVZAQFQLUBGV-UHFFFAOYSA-N,-3.693,283.59764,-14.88097,522.00432,6.12797,-1392.24775,-0.23103,-0.13262,-1392.25387,-0.22853,-0.13316,1909.931465372,-1193.96104,-0.23285,-0.12992
21647,21808,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,IVJGXYQCPAPLQG-UHFFFAOYSA-N,-3.192,270.65298,-39.76055,504.04201,5.98056,-1173.12951,-0.18635,-0.10485,-1173.16742,-0.19305,-0.11827,1802.628594051,-1739.31155,-0.23922,-0.14381
21648,21809,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,IWXOGBCILJMPDQ-UHFFFAOYSA-N,-5.279,270.63384,-41.45322,504.74901,5.98636,-1173.13486,-0.18806,-0.10411,-1173.17265,-0.19667,-0.11664,1784.122739955,-1927.69365,-0.2394,-0.14933
21649,21810,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,IXGCRSRMKBYTSJ-UHFFFAOYSA-N,-4.04,270.77366,-15.63773,507.19028,6.00639,-1193.95409,-0.22683,-0.12759,-1193.9603,-0.22694,-0.131,1634.076214198,-1392.24768,-0.23348,-0.13543
21650,21811,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,IXTUENRVEFNTEQ-UHFFFAOYSA-N,-3.69,436.36256,-42.24109,733.57713,7.8643,-3914.43054,-0.27936,-0.17956,-3914.46606,-0.26242,-0.16252,5520.992937378,-2667.6051,-0.26247,-0.16587
21651,21812,Fc1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,IYKNRYYYDRMUPP-UHFFFAOYSA-N,-5.429,277.30577,-14.642,517.47778,6.09082,-1293.09691,-0.22686,-0.12912,-1293.10206,-0.22628,-0.13178,1782.700588341,-1927.70375,-0.24305,-0.14759
21652,21813,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,IYSPUHZWHUDXBG-UHFFFAOYSA-N,-1.123,369.11894,-67.09043,637.1744,7.07315,-1739.31602,-0.23704,-0.14363,-1739.37245,-0.24395,-0.14684,3141.421216911,-1094.80175,-0.2237,-0.12247
21653,21814,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,JAQFUSQXSMFVCR-UHFFFAOYSA-N,-3.627,335.70872,-34.99929,598.57277,6.75635,-2044.19122,-0.2488,-0.14958,-2044.2205,-0.24007,-0.14161,2526.938992054,-3291.01962,-0.26881,-0.17452
21654,21815,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,JBTKKYLXOIWXCP-UHFFFAOYSA-N,-3.802,260.22999,-32.57134,488.78137,5.85532,-1022.82124,-0.19889,-0.11285,-1022.84792,-0.20446,-0.12279,1521.95511983,-2667.61421,-0.25844,-0.15546
21655,21816,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,JBZUCOFZAQLTDK-UHFFFAOYSA-N,-1.15,278.15827,-15.43244,518.28524,6.09745,-1293.10675,-0.23047,-0.13082,-1293.1133,-0.2298,-0.13355,1778.110348711,-1362.53558,-0.23264,-0.13256
21656,21817,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,JCQWRHGXJPYXKB-UHFFFAOYSA-N,-3.457,452.77323,-45.77946,734.07079,7.86835,-3914.41834,-0.27882,-0.17933,-3914.45801,-0.26114,-0.16034,5655.888722314,-1022.81784,-0.19197,-0.11575
21657,21818,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,JEIBVUJOGPTDEN-UHFFFAOYSA-N,-3.808,414.46381,-43.67401,707.68731,7.65183,-3291.02548,-0.27365,-0.17335,-3291.0639,-0.25536,-0.15483,4407.810802286,-1018.56216,-0.16125,-0.09006
21658,21819,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,JEQGQWWBCGWXHD-UHFFFAOYSA-N,-1.873,255.10806,-28.93927,478.17974,5.76831,-947.66278,-0.21089,-0.11329,-947.68458,-0.21693,-0.12359,1397.082645648,-1739.31485,-0.24217,-0.15541
21659,21820,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,JFEYDNWGVNANQS-UHFFFAOYSA-N,-5.306,494.05117,-55.26381,781.6685,8.25898,-4537.80934,-0.27969,-0.18518,-4537.86037,-0.26407,-0.17006,6898.172778717,-1193.95326,-0.2284,-0.12795
21660,21821,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,JFMMHLMTTFOSIC-UHFFFAOYSA-N,-3.059,406.13798,-38.75779,667.71647,7.3238,-3291.0053,-0.26289,-0.16495,-3291.03651,-0.25144,-0.15371,4632.103562716,-1739.31077,-0.24366,-0.16305
21661,21822,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(O)c4O,JFNAJLCDUVOCSG-UHFFFAOYSA-N,-3.063,271.12881,-44.31413,503.40347,5.97532,-1173.12776,-0.18234,-0.10387,-1173.16949,-0.19075,-0.11734,1794.545321007,-995.66039,-0.2208,-0.11942
21662,21823,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,JGHSQESBTBFJTJ-UHFFFAOYSA-N,-3.788,319.73838,-44.45662,576.61794,6.57617,-1362.54345,-0.23601,-0.14646,-1362.57839,-0.23935,-0.14417,2238.951051546,-872.50696,-0.20911,-0.11183
21663,21824,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,JGJBWHFAGSIZIF-UHFFFAOYSA-N,-1.273,260.30551,-38.70903,485.78895,5.83076,-1022.81966,-0.19163,-0.10355,-1022.85428,-0.20054,-0.11896,1494.521057029,-1293.09886,-0.22968,-0.13115
21664,21825,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,JHOOKIZOIRJSCA-UHFFFAOYSA-N,-5.264,283.92179,-13.74671,523.72651,6.1421,-1392.23954,-0.23154,-0.13361,-1392.24361,-0.22949,-0.13443,1931.027930587,-5161.2283,-0.29681,-0.20392
21665,21826,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,JHYJZVUYMHHVDW-UHFFFAOYSA-N,-3.192,277.1798,-15.42966,515.93851,6.07819,-1293.10243,-0.22703,-0.12994,-1293.10827,-0.22567,-0.13143,1763.784423827,-1174.13536,-0.22409,-0.12304
21666,21827,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,JHZQHMGZVSXGOD-UHFFFAOYSA-N,-1.274,368.45008,-64.6785,639.31208,7.09069,-1739.30984,-0.23783,-0.14991,-1739.36501,-0.24614,-0.15186,3171.088306975,-1392.24098,-0.2328,-0.13496
21667,21828,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,JIXNGKDMUFFMCS-UHFFFAOYSA-N,-1.797,291.7034,-45.79754,537.37419,6.25411,-1073.86346,-0.16652,-0.08653,-1073.90807,-0.17869,-0.1084,1774.81852607,-1927.6945,-0.23675,-0.14653
21668,21829,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,JJVBMIBMUJXGTG-UHFFFAOYSA-N,-3.038,270.96703,-44.03152,503.1315,5.97308,-1173.12584,-0.18421,-0.10299,-1173.16832,-0.19313,-0.1186,1786.211629453,-1248.28256,-0.18119,-0.10257
21669,21830,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)cccc4F,JJVZJRCSIJVLAR-UHFFFAOYSA-N,-5.169,266.13261,-43.55567,498.06261,5.93149,-1097.97636,-0.1959,-0.10795,-1098.01653,-0.20321,-0.11976,1640.560937019,-1927.69717,-0.24567,-0.15913
21670,21831,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,JKDHWDVZWXTGFG-UHFFFAOYSA-N,-5.288,282.70753,-39.4531,524.25636,6.14645,-1018.56843,-0.16466,-0.08519,-1018.60437,-0.17793,-0.10642,1640.563822857,-1018.56098,-0.1635,-0.08502
21671,21832,Nc1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,JKRZDKZWIWBBIS-UHFFFAOYSA-N,-3.361,264.79317,-16.17367,498.35619,5.93389,-1094.80553,-0.22383,-0.123,-1094.81355,-0.22742,-0.13033,1522.885179443,-2044.18931,-0.24482,-0.14207
21672,21833,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,JNSXIPITWMZYLR-UHFFFAOYSA-N,-5.429,451.92219,-47.80425,745.33776,7.96082,-3914.41696,-0.28005,-0.1821,-3914.45972,-0.26025,-0.16123,5627.907584256,-3291.01679,-0.27389,-0.17722
21673,21834,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JNVKEGZJGBPFSF-UHFFFAOYSA-N,-3.336,260.38909,-32.12587,490.08116,5.86598,-1022.82198,-0.19106,-0.11515,-1022.84795,-0.19811,-0.12271,1529.388539026,-1193.95695,-0.22506,-0.12672
21674,21835,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JPNLCTLUFZKMPU-UHFFFAOYSA-N,-3.14,291.32961,-42.69132,530.96127,6.20148,-1073.85963,-0.16889,-0.0892,-1073.89834,-0.17797,-0.10897,1802.057660217,-1739.30624,-0.23648,-0.14376
21675,21836,Fc1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,JROXZSNGKVMZGT-UHFFFAOYSA-N,-5.577,270.96848,-45.34062,504.90401,5.98763,-1173.13217,-0.18085,-0.10414,-1173.17432,-0.18997,-0.11646,1778.031741346,-963.25967,-0.16766,-0.08778
21676,21837,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,JRSWLCLISMOMSN-UHFFFAOYSA-N,-1.844,271.67635,-15.92622,508.25164,6.0151,-1193.95975,-0.22501,-0.12601,-1193.96712,-0.22662,-0.13115,1645.381148074,-1073.86511,-0.16492,-0.08757
21677,21838,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JSRVBWRVSHSTJR-UHFFFAOYSA-N,-3.054,434.19849,-41.05821,731.54531,7.84763,-3914.39612,-0.26712,-0.17737,-3914.43111,-0.25364,-0.16488,5893.514614608,-3914.43071,-0.2813,-0.18428
21678,21839,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,JTDQQJGQQLVPTF-UHFFFAOYSA-N,-4.933,290.95506,-44.57762,529.92105,6.19294,-1073.86065,-0.16445,-0.08625,-1073.90402,-0.17609,-0.10787,1784.266874606,-1073.86875,-0.15187,-0.08029
21679,21840,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,JUGRCEPTWYIZME-UHFFFAOYSA-N,-1.203,265.54104,-38.20729,493.84521,5.89687,-1097.97424,-0.1966,-0.10814,-1098.00774,-0.20267,-0.11978,1653.035504211,-1073.85948,-0.15387,-0.09074
21680,21841,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,JWXZGSDFLAGXPW-UHFFFAOYSA-N,-1.891,271.59684,-31.93494,502.82033,5.97053,-963.26169,-0.17365,-0.09527,-963.28906,-0.18081,-0.11293,1517.310001824,-1550.92569,-0.23791,-0.15032
21681,21842,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,JWZUSRHFLUYQPM-UHFFFAOYSA-N,-3.696,315.4395,-46.61262,567.00885,6.49731,-1362.52467,-0.2268,-0.13133,-1362.56195,-0.23243,-0.1389,2297.08060101,-1420.77237,-0.22894,-0.12851
21682,21843,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,JZHXXASCEIWKRC-UHFFFAOYSA-N,-3.643,381.16536,-40.93436,653.65579,7.20841,-2667.60121,-0.2627,-0.16466,-2667.63801,-0.24549,-0.148,3513.269241031,-1550.94019,-0.24117,-0.15512
21683,21844,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,JZLZAOYGHKQIRB-UHFFFAOYSA-N,-3.268,343.4337,-53.5703,612.93164,6.87419,-1550.92771,-0.24302,-0.15483,-1550.97173,-0.24233,-0.15358,2669.987656078,-1097.9719,-0.19081,-0.11467
21684,21845,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JZTVIVFLQGOOCM-UHFFFAOYSA-N,-3.183,343.18557,-53.80607,613.4239,6.87823,-1550.92774,-0.24334,-0.154,-1550.97201,-0.24266,-0.15152,2655.244630183,-1739.3053,-0.23708,-0.14441
21685,21846,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,KAJDSZVKWJDBGT-UHFFFAOYSA-N,-5.238,413.77163,-86.74379,703.2802,7.61566,-2116.07562,-0.24133,-0.15174,-2116.1525,-0.24748,-0.15511,4212.333810555,-3291.01616,-0.2662,-0.16879
21686,21847,O=C(O)c1c(C(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,KAQDMCWJCZBKGT-UHFFFAOYSA-N,-3.398,269.76526,-26.36519,500.67415,5.95292,-985.75247,-0.22246,-0.12383,-985.76961,-0.22841,-0.13308,1457.859016292,-1392.24761,-0.23105,-0.13264
21687,21848,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4,KBTKJTAPNFOKHF-UHFFFAOYSA-N,-5.254,250.80272,-16.74319,471.24806,5.71142,-896.50885,-0.21378,-0.11322,-896.51715,-0.22057,-0.12402,1256.551719417,-1173.12892,-0.18638,-0.10482
21688,21849,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4,KBZGBUPHJKRMBA-UHFFFAOYSA-N,-4.106,438.18769,-46.07389,731.21407,7.84491,-3914.39897,-0.26684,-0.17663,-3914.44023,-0.25258,-0.1646,5701.856756995,-1173.13382,-0.18806,-0.10418
21689,21850,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,KILKLHPCFLBFLO-UHFFFAOYSA-N,-5.33,277.66399,-15.08583,517.90095,6.09429,-1293.1052,-0.22724,-0.12926,-1293.11094,-0.2265,-0.13169,1771.638465094,-1193.95405,-0.22681,-0.12757
21690,21851,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KIWHKSIODZAEAO-UHFFFAOYSA-N,-0.916,417.24026,-86.37238,719.56193,7.74928,-2116.08047,-0.24302,-0.15153,-2116.15674,-0.24896,-0.1549,4224.668018968,-3914.43059,-0.27939,-0.17958
21691,21852,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(C(=O)O)c4C(=O)O,KJSHGKIFHVGXHZ-UHFFFAOYSA-N,-3.926,308.89867,-50.40394,563.51955,6.46868,-1184.46593,-0.15899,-0.08186,-1184.51445,-0.1726,-0.10301,2068.829159009,-1293.09684,-0.22687,-0.12911
21692,21853,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,KJXVKIZWTUXUHT-UHFFFAOYSA-N,-5.294,320.23251,-46.95931,580.18463,6.60544,-1362.53063,-0.23086,-0.13126,-1362.5684,-0.23531,-0.13751,2260.80693105,-1739.31653,-0.23708,-0.14361
21693,21854,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KKLDFWSAPOLPOI-UHFFFAOYSA-N,-3.14,283.82358,-43.50937,525.60349,6.15751,-1018.5644,-0.16526,-0.08545,-1018.60604,-0.17923,-0.10767,1637.98753066,-2044.19113,-0.24877,-0.14957
21694,21855,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4O,KLHXISAALMMQIF-UHFFFAOYSA-N,-3.117,283.76531,-14.07114,527.15588,6.17025,-1392.24422,-0.23223,-0.13429,-1392.24837,-0.22951,-0.13413,1915.543530926,-1022.82121,-0.1989,-0.11285
21695,21856,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KNNCNDDKVXSPRQ-UHFFFAOYSA-N,-2.882,294.18981,-36.50042,542.2226,6.2939,-1174.13496,-0.22614,-0.12869,-1174.16234,-0.23106,-0.13732,1874.887080666,-1293.10666,-0.23048,-0.13082
21696,21857,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,KNRLPLXZTVNEFM-UHFFFAOYSA-N,-2.822,485.12842,-52.81215,801.26773,8.41982,-4537.82807,-0.29015,-0.19556,-4537.8778,-0.26946,-0.17011,6790.805341709,-3914.41837,-0.27882,-0.17929
21697,21858,O=S(=O)(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,KPHBLQMVGVYGKS-UHFFFAOYSA-N,-2.935,282.90445,-37.80462,525.43379,6.15612,-1018.56392,-0.15462,-0.09212,-1018.59763,-0.16693,-0.11118,1657.737241129,-3291.02474,-0.27372,-0.17343
21698,21859,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,KQHMRQPJIQILOD-UHFFFAOYSA-N,-1.318,278.30423,-15.1849,514.19073,6.06385,-1293.10043,-0.23203,-0.13287,-1293.10675,-0.23133,-0.13543,1792.523575893,-947.66274,-0.21087,-0.11336
21699,21860,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,KQYMGFAEDGISJQ-UHFFFAOYSA-N,-5.278,341.68128,-56.81864,610.38646,6.8533,-1550.92116,-0.23545,-0.1411,-1550.96911,-0.23995,-0.14565,2655.095890626,-4537.80929,-0.27966,-0.18516
21700,21861,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KRISOMQWZYYWJQ-UHFFFAOYSA-N,-3.213,474.17264,-45.57542,775.50751,8.20842,-4537.82226,-0.28139,-0.18603,-4537.86291,-0.26477,-0.17012,6828.492758047,-3291.00483,-0.26288,-0.16488
21701,21862,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,KSCSPICFCJFBEU-UHFFFAOYSA-N,-3.163,255.17702,-31.48131,478.33867,5.76962,-947.66298,-0.2057,-0.11088,-947.68811,-0.21249,-0.12316,1383.00831605,-1173.12705,-0.18235,-0.10397
21702,21863,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,KSMPSCSVEAEZJI-UHFFFAOYSA-N,-3.277,265.92124,-39.32597,496.0167,5.9147,-1097.97386,-0.18922,-0.11169,-1098.00792,-0.19755,-0.1207,1656.838551917,-1362.54343,-0.23603,-0.14646
21703,21864,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,KSPSUZIZLKVMRR-UHFFFAOYSA-N,-1.12,270.43292,-42.91947,501.67212,5.96111,-1173.13746,-0.18451,-0.10048,-1173.17711,-0.19425,-0.11485,1769.025771895,-1022.81961,-0.19164,-0.10359
21704,21865,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,KTTYYAHLBFPHKW-UHFFFAOYSA-N,-3.322,278.15325,-15.3317,518.79752,6.10165,-1293.10716,-0.22598,-0.12868,-1293.11349,-0.22592,-0.13187,1778.571536819,-1392.23947,-0.23149,-0.13353
21705,21866,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,KUCKVKXVLFWWFG-UHFFFAOYSA-N,-3.322,266.0042,-41.43926,498.23258,5.93288,-1097.97189,-0.18488,-0.11284,-1098.00906,-0.19345,-0.12306,1645.311768903,-1293.10235,-0.22702,-0.12994
21706,21867,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,KVWPIFYMZHBFDI-UHFFFAOYSA-N,-3.462,368.87974,-38.52832,640.52815,7.10067,-2667.60859,-0.25595,-0.1566,-2667.64069,-0.24656,-0.1487,3436.461710542,-1739.31005,-0.2379,-0.14995
21707,21868,O=S(=O)(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4,KXIYQWABEOMUMY-UHFFFAOYSA-N,-3.525,318.62218,-42.74734,571.82702,6.53685,-1362.54459,-0.24332,-0.16156,-1362.57878,-0.24263,-0.15146,2242.026630848,-1073.8635,-0.1665,-0.08652
21708,21869,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,KXNHTIBDHAUYHA-UHFFFAOYSA-N,-3.375,271.05736,-16.52115,503.35661,5.97493,-1193.96315,-0.22225,-0.12488,-1193.97087,-0.22314,-0.12903,1623.917078232,-1173.12542,-0.18426,-0.10301
21709,21870,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,KYGYJORKBBGVHA-UHFFFAOYSA-N,-3.45,335.23137,-32.88355,592.41336,6.7058,-2044.1874,-0.24989,-0.14925,-2044.21503,-0.23942,-0.13981,2608.437552985,-1097.97635,-0.19591,-0.10793
21710,21871,O=C(O)c1c(C(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KYKCAKAJUYSSHS-UHFFFAOYSA-N,-3.446,274.33433,-35.86507,505.02322,5.98861,-963.25456,-0.14953,-0.09243,-963.28383,-0.15873,-0.11235,1531.052322678,-1018.56846,-0.16465,-0.08518
21711,21872,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,KZTKGWMUXDSVMZ-UHFFFAOYSA-N,-1.205,281.79266,-37.96934,520.3494,6.11439,-1018.56337,-0.17013,-0.09138,-1018.59814,-0.18075,-0.11123,1646.530464328,-1094.80547,-0.22383,-0.12299
21712,21873,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4F,LAAHHTSBXXSWRS-UHFFFAOYSA-N,-5.508,281.81117,-40.98548,522.31949,6.13056,-1018.56068,-0.16607,-0.08717,-1018.59956,-0.17739,-0.10836,1634.743500972,-3914.4169,-0.28006,-0.18215
21713,21874,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,LAFVXFYTCHMKKC-UHFFFAOYSA-N,-3.142,371.52911,-63.56392,645.41057,7.14074,-1739.31907,-0.24248,-0.15553,-1739.3727,-0.24633,-0.15423,3183.308470338,-1022.82194,-0.19103,-0.11515
21714,21875,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,LAJRRTALEWRCJH-UHFFFAOYSA-N,-3.049,269.7585,-26.42356,500.62426,5.95251,-985.75232,-0.22107,-0.1183,-985.76969,-0.22715,-0.12819,1455.929922995,-1073.85958,-0.16885,-0.08922
21715,21876,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,LEJCABBRLZBKHZ-UHFFFAOYSA-N,-5.278,254.91939,-29.71366,478.60807,5.77183,-947.66714,-0.20239,-0.11048,-947.69072,-0.20998,-0.12233,1382.719799687,-1173.13121,-0.18088,-0.10415
21716,21877,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,LELBDMISXJLKAU-UHFFFAOYSA-N,-1.117,271.36703,-15.19207,503.90467,5.97943,-1193.95095,-0.22644,-0.12647,-1193.95704,-0.22811,-0.13163,1656.744070104,-1193.95967,-0.22503,-0.12599
21717,21878,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,LEWKAZPQYKXHGW-UHFFFAOYSA-N,-5.412,366.32736,-66.97495,651.73413,7.19263,-1739.30368,-0.23923,-0.14772,-1739.36133,-0.24549,-0.15093,3146.079877368,-3914.39585,-0.26709,-0.17739
21718,21879,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,LEXHBSQEYXENOH-UHFFFAOYSA-N,-3.417,281.71001,-39.30146,519.19474,6.10491,-1018.56378,-0.1678,-0.08904,-1018.60002,-0.18026,-0.10939,1630.888411172,-1073.86069,-0.16445,-0.08626
21719,21880,O=S(=O)(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,LFYLRCRDQKUTOL-UHFFFAOYSA-N,-2.705,370.05,-63.84597,655.5855,7.22424,-1739.32216,-0.24291,-0.15841,-1739.37593,-0.24829,-0.15443,3132.546484634,-1097.9742,-0.19658,-0.10818
21720,21881,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,LHTDWADJJHGQDI-UHFFFAOYSA-N,-3.825,281.66793,-39.57365,519.30615,6.10583,-1018.562,-0.16967,-0.09033,-1018.59881,-0.17977,-0.11037,1634.376420722,-963.26168,-0.17367,-0.09527
21721,21882,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,LHVAFPJZNKWLPJ-UHFFFAOYSA-N,-5.412,384.0823,-46.59576,670.65596,7.34792,-2667.59944,-0.25725,-0.15462,-2667.64015,-0.24531,-0.14436,3439.679566253,-1362.52472,-0.22681,-0.13134
21722,21883,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LHVVMHLXTHRZFF-UHFFFAOYSA-N,-1.153,343.48755,-54.47299,614.74362,6.88906,-1550.92306,-0.24225,-0.15543,-1550.96891,-0.24193,-0.15447,2714.663265044,-2667.6012,-0.26273,-0.16466
21723,21884,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,LHYOLFIBEGVMSE-UHFFFAOYSA-N,-1.184,284.76198,-14.55188,525.31659,6.15515,-1392.24819,-0.22935,-0.13331,-1392.2534,-0.22779,-0.13464,1930.043142803,-1550.9277,-0.24311,-0.15485
21724,21885,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,LIRHNQAAYIYOQK-UHFFFAOYSA-N,-3.771,264.01844,-31.58385,492.60789,5.88672,-907.95502,-0.18077,-0.09911,-907.98258,-0.1895,-0.11777,1368.055948918,-1550.92772,-0.24326,-0.15402
21725,21886,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,LLWMPZZVXHDGID-UHFFFAOYSA-N,-0.803,299.96099,-48.84893,543.1867,6.30181,-1129.16078,-0.16017,-0.08322,-1129.20941,-0.17303,-0.10576,1919.374336277,-2116.07655,-0.24134,-0.15174
21726,21887,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,LMMQILODOUZLOA-UHFFFAOYSA-N,-1.149,485.04196,-49.74468,792.97447,8.35176,-4537.83249,-0.29169,-0.20034,-4537.87902,-0.2698,-0.17236,6795.780110022,-985.75245,-0.2224,-0.12386
21727,21888,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4,LNSVRRFBEVEXOE-UHFFFAOYSA-N,-3.015,498.41827,-52.15418,807.98604,8.47496,-4537.84112,-0.28962,-0.18897,-4537.88746,-0.26867,-0.16892,6817.486617019,-896.50881,-0.21378,-0.11323
21728,21889,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,LNUMUXSKWFMLGK-UHFFFAOYSA-N,-3.662,372.285,-34.07219,614.62933,6.88812,-2667.60578,-0.25564,-0.15698,-2667.6321,-0.24668,-0.14849,3596.076776747,-3914.39894,-0.2668,-0.17658
21729,21890,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,LNWCIIDJIRCIOA-UHFFFAOYSA-N,-3.843,301.28788,-46.64988,548.33158,6.34403,-1129.16195,-0.15516,-0.08729,-1129.20617,-0.16932,-0.10711,1941.793071594,-1293.10511,-0.22723,-0.12925
21730,21891,Fc1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,LNYCFVFGVLDSIO-UHFFFAOYSA-N,-5.324,374.26639,-66.7632,649.43547,7.17377,-1739.3198,-0.24265,-0.14461,-1739.37605,-0.24516,-0.148,3140.940387739,-2116.08128,-0.24308,-0.15158
21731,21892,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,LOQTWNYCZLOXCK-UHFFFAOYSA-N,-5.422,341.51469,-56.52543,609.9157,6.84944,-1550.92301,-0.23441,-0.14071,-1550.96929,-0.24039,-0.14507,2670.836017899,-1184.46641,-0.15896,-0.08186
21732,21893,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,LORHXRQOLXQDOY-UHFFFAOYSA-N,-3.396,295.86233,-36.81288,540.98684,6.28376,-1174.14755,-0.22932,-0.1313,-1174.17444,-0.23375,-0.13769,1832.536909619,-1362.53067,-0.23089,-0.13132
21733,21894,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,LPMIDZCFKTVZGP-UHFFFAOYSA-N,-3.308,269.95824,-27.01296,501.80527,5.9622,-985.74874,-0.21985,-0.12006,-985.7669,-0.22661,-0.12996,1496.826935632,-1018.56444,-0.16525,-0.0854
21734,21895,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,LPWIBAKCIFPBDS-UHFFFAOYSA-N,-3.141,295.68357,-36.31357,541.48042,6.28781,-1174.15102,-0.22912,-0.12605,-1174.1774,-0.23307,-0.13291,1782.099317085,-1392.24417,-0.23224,-0.13434
21735,21896,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,LQBFNWRECYKNEC-UHFFFAOYSA-N,-3.393,264.80715,-15.52513,493.92788,5.89755,-1094.80742,-0.22829,-0.12477,-1094.81375,-0.23052,-0.1309,1515.265196934,-1174.13498,-0.22613,-0.1287
21736,21897,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,LQEHPITUUPWQBV-UHFFFAOYSA-N,-3.14,263.95934,-29.04879,493.81348,5.89661,-907.96092,-0.17969,-0.09594,-907.98303,-0.1877,-0.11388,1397.64257947,-4537.82817,-0.29025,-0.19562
21737,21898,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,LQZIVFBFBBFTJO-UHFFFAOYSA-N,-5.003,271.25049,-44.6364,507.00296,6.00486,-1173.13334,-0.18445,-0.1106,-1173.17419,-0.19261,-0.11945,1786.842885035,-1018.5639,-0.15462,-0.0921
21738,21899,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LRSUPMMJOKNHCL-UHFFFAOYSA-N,-1.153,344.09091,-54.03771,617.97707,6.9156,-1550.92665,-0.24243,-0.15225,-1550.97123,-0.24191,-0.15063,2695.302934947,-1293.10035,-0.23202,-0.13279
21739,21900,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,LSAYWZBNYFHYRE-UHFFFAOYSA-N,-3.661,263.78848,-27.50019,494.08503,5.89884,-907.96619,-0.17467,-0.09425,-907.98635,-0.18342,-0.11178,1395.941192504,-1550.92122,-0.23544,-0.14112
21740,21901,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,LSGGSWCCVVBTBN-UHFFFAOYSA-N,-3.294,406.08725,-43.4967,695.81089,7.55436,-3291.00729,-0.27217,-0.17688,-3291.04596,-0.25391,-0.15847,4456.025172756,-4537.82251,-0.28141,-0.18607
21741,21902,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,LSNJKJXAYVABGH-UHFFFAOYSA-N,-3.014,369.36568,-64.23265,651.42097,7.19006,-1739.31751,-0.24371,-0.16164,-1739.37327,-0.24811,-0.15937,3130.863396615,-947.66295,-0.20569,-0.11089
21742,21903,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,LTDCUZQBXKXQLG-UHFFFAOYSA-N,-5.231,282.8738,-43.86452,523.69327,6.14183,-1018.55944,-0.16745,-0.08811,-1018.60142,-0.18007,-0.11022,1629.076500157,-1097.97384,-0.1892,-0.11175
21743,21904,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,LUFIXOOGROIPPL-UHFFFAOYSA-N,-1.083,275.99492,-47.04251,509.72473,6.02719,-1248.28582,-0.18711,-0.10323,-1248.33068,-0.19484,-0.11613,1919.150495275,-1173.13661,-0.18452,-0.10049
21744,21905,Nc1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,LWLGZZYKQTVBEH-UHFFFAOYSA-N,-3.298,265.38007,-38.79833,495.36095,5.90931,-1097.97919,-0.19256,-0.10535,-1098.01385,-0.20107,-0.11869,1637.758483239,-1293.10706,-0.22598,-0.12868
21745,21906,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,LWZODUVAHSSFDA-UHFFFAOYSA-N,-3.469,260.83517,-40.07816,489.23572,5.85905,-1022.81638,-0.19728,-0.10696,-1022.85263,-0.20587,-0.12058,1504.322538011,-1097.97186,-0.18488,-0.11283
21746,21907,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,LXCRYKIHVMFTIY-UHFFFAOYSA-N,-3.171,270.62838,-42.10002,504.61492,5.98526,-1173.14054,-0.18706,-0.10319,-1173.17894,-0.19576,-0.11528,1778.508384996,-2667.6086,-0.25594,-0.15658
21747,21908,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,LXWDYMYHLFMLRE-UHFFFAOYSA-N,-3.578,418.06636,-46.45812,698.57067,7.57701,-3291.01982,-0.2694,-0.16656,-3291.06004,-0.25449,-0.15242,4435.429181916,-1362.54452,-0.24379,-0.16159
21748,21909,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,LZNQGPPOPVGPJA-UHFFFAOYSA-N,-2.025,272.7301,-34.75063,505.69698,5.99414,-963.26357,-0.16917,-0.0894,-963.29359,-0.17972,-0.10921,1506.084698903,-1193.963,-0.22224,-0.12485
21749,21910,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,LZXHOXYLXQSELM-UHFFFAOYSA-N,-3.44,336.86748,-36.30441,602.07679,6.78511,-2044.18625,-0.24094,-0.14126,-2044.21527,-0.23477,-0.13831,2593.190607977,-2044.18727,-0.24991,-0.14928
21750,21911,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,MAISABHKMPSSDX-UHFFFAOYSA-N,-3.368,416.55669,-42.38071,693.58643,7.53611,-3291.01982,-0.2726,-0.17299,-3291.05686,-0.25435,-0.15514,4507.091858351,-963.25451,-0.14957,-0.09241
21751,21912,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,MBTGXHFXBCQZTI-UHFFFAOYSA-N,-2.985,260.2918,-32.63836,489.23092,5.85901,-1022.8183,-0.18564,-0.1135,-1022.84497,-0.19341,-0.12318,1527.391764017,-1018.56343,-0.17007,-0.09138
21752,21913,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)C(=O)O,MCDXXBXANSQLLQ-UHFFFAOYSA-N,-4.435,292.16365,-44.49054,533.20182,6.21987,-1073.86334,-0.15659,-0.08486,-1073.90567,-0.16901,-0.10621,1791.059552411,-1018.56075,-0.16604,-0.08714
21753,21914,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4,MCNBZUSLUUFEAA-UHFFFAOYSA-N,-5.365,368.92452,-39.09376,645.25147,7.13943,-2667.60579,-0.25581,-0.15468,-2667.64021,-0.24592,-0.14665,3421.314515911,-1739.31942,-0.24249,-0.15554
21754,21915,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,MDBXLPJALNFGAX-UHFFFAOYSA-N,-1.019,260.2727,-35.02019,486.30251,5.83497,-1022.82183,-0.19567,-0.11035,-1022.85149,-0.20396,-0.12229,1506.174633046,-985.75232,-0.22108,-0.11828
21755,21916,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,MDNSSCAULQTBBT-UHFFFAOYSA-N,-5.416,257.83145,-16.17446,487.37407,5.84377,-995.65372,-0.22068,-0.11887,-995.66148,-0.22598,-0.12814,1395.741120704,-947.6671,-0.2024,-0.11048
21756,21917,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,MEOLIBDXSCKQSB-UHFFFAOYSA-N,-2.968,317.09146,-44.28927,572.23173,6.54018,-1362.53431,-0.2364,-0.14571,-1362.57007,-0.23841,-0.14343,2223.132697281,-1193.95087,-0.22644,-0.12647
21757,21918,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,MFCOVWYBVQMOSJ-UHFFFAOYSA-N,-3.425,255.14724,-30.93078,478.6193,5.77192,-947.66303,-0.20053,-0.11076,-947.68766,-0.20877,-0.12296,1386.538278183,-1739.30413,-0.23928,-0.1477
21758,21919,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,MGDJEUAVENQETG-UHFFFAOYSA-N,-3.712,276.10801,-48.75454,512.83292,6.0527,-1248.2818,-0.18027,-0.09832,-1248.3309,-0.19116,-0.11502,1921.434104283,-1018.56383,-0.16785,-0.08908
21759,21920,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,MHGJYFRGEPUEFV-UHFFFAOYSA-N,-3.059,415.34139,-46.68684,716.8473,7.727,-3291.02567,-0.2728,-0.16834,-3291.06658,-0.25639,-0.15216,4329.589123931,-1739.32255,-0.24277,-0.1584
21760,21921,Fc1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,MHWRWEGTDPFULW-UHFFFAOYSA-N,-5.505,309.16586,-51.15923,559.27045,6.43381,-1184.46218,-0.15859,-0.0824,-1184.51241,-0.17199,-0.10386,2072.339577109,-1018.56202,-0.16965,-0.09034
21761,21922,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,MIGCSLMVARKAEN-UHFFFAOYSA-N,-3.927,290.52894,-28.06777,531.82493,6.20857,-1420.77209,-0.22815,-0.12554,-1420.79333,-0.22956,-0.1304,1767.98650499,-2667.59944,-0.25728,-0.15463
21762,21923,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MJCPOKCPKGVIOU-UHFFFAOYSA-N,-0.912,382.3533,-45.63409,673.37096,7.3702,-2667.60499,-0.26079,-0.16294,-2667.64569,-0.24817,-0.15044,3348.507158608,-1550.92305,-0.24238,-0.15543
21763,21924,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,MJUYVGUKHZAKBL-UHFFFAOYSA-N,-3.254,363.32167,-64.63246,640.5691,7.10101,-1739.30427,-0.23921,-0.155,-1739.36014,-0.24286,-0.1534,3231.563717759,-1392.2481,-0.22936,-0.13328
21764,21925,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,MKJPZRNFGXYEKX-UHFFFAOYSA-N,-5.342,310.25979,-51.3241,565.53521,6.48522,-1184.46251,-0.15147,-0.08565,-1184.51211,-0.166,-0.10621,2079.757089667,-907.95504,-0.18078,-0.0991
21765,21926,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,MLGANXMLQHKQPA-UHFFFAOYSA-N,-3.463,265.7534,-40.49316,496.90112,5.92195,-1097.97822,-0.18945,-0.10513,-1098.01457,-0.19768,-0.11741,1645.787213861,-1129.16081,-0.16017,-0.08321
21766,21927,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,MLSWYHBLFSXHQJ-UHFFFAOYSA-N,-0.782,282.85862,-40.77468,524.49818,6.14844,-1018.56205,-0.17069,-0.09232,-1018.59992,-0.18131,-0.11291,1641.419852861,-4537.83243,-0.29175,-0.20033
21767,21928,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,MMAFCPLCUVQDBY-UHFFFAOYSA-N,-3.959,271.28118,-15.94878,508.93891,6.02075,-1193.9561,-0.2256,-0.127,-1193.96298,-0.22645,-0.13123,1640.273260236,-4537.84095,-0.28962,-0.18895
21768,21929,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,MMMSMVNDNBYAIL-UHFFFAOYSA-N,-3.402,263.77711,-29.44686,492.41513,5.88514,-907.96275,-0.17139,-0.09288,-907.98669,-0.18104,-0.11135,1386.23273717,-2667.60577,-0.25569,-0.15703
21769,21930,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,MNQVUEFGRVQPIX-UHFFFAOYSA-N,-3.047,270.32693,-39.43735,502.1276,5.96485,-1173.13953,-0.19348,-0.10719,-1173.17453,-0.20107,-0.11819,1782.428353215,-1129.16194,-0.15518,-0.08729
21770,21931,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,MNTGEYYWPCRIJM-UHFFFAOYSA-N,-5.41,277.28826,-14.37122,517.98961,6.09502,-1293.0933,-0.22987,-0.13001,-1293.09872,-0.22988,-0.13321,1795.610517687,-1739.32013,-0.24264,-0.14458
21771,21932,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,MOQOFTVUEOYXIH-UHFFFAOYSA-N,-3.48,259.947,-33.98164,485.66468,5.82974,-1022.82558,-0.19304,-0.10535,-1022.85422,-0.2008,-0.11828,1508.770245247,-1550.92308,-0.23447,-0.14077
21772,21933,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,MPNWFAAGUIDDGT-UHFFFAOYSA-N,-1.881,415.60007,-46.29868,709.57016,7.66728,-3291.0159,-0.2664,-0.17038,-3291.0566,-0.252,-0.15754,4447.01838283,-1174.14757,-0.22932,-0.13132
21773,21934,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,MPXDBVBNQNJQRV-UHFFFAOYSA-N,-3.699,295.86634,-36.85342,542.35504,6.29498,-1174.14754,-0.22804,-0.12727,-1174.17468,-0.23247,-0.1341,1826.994394855,-985.74873,-0.21985,-0.1201
21774,21935,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,MRVATASQLGAEFU-UHFFFAOYSA-N,-5.301,257.71644,-16.32236,481.9612,5.79934,-995.65974,-0.2178,-0.11701,-995.66767,-0.223,-0.12626,1383.399408489,-1174.15105,-0.22912,-0.12607
21775,21936,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,MUJCOWNTKLZWGM-UHFFFAOYSA-N,-2.473,264.34937,-15.99084,498.52846,5.93531,-1094.80343,-0.22721,-0.12379,-1094.81085,-0.22986,-0.13037,1516.16314304,-1094.80735,-0.22831,-0.12477
21776,21937,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,MUNVWPUHMBVFLC-UHFFFAOYSA-N,-3.334,282.81108,-40.9173,522.59725,6.13284,-1018.56545,-0.16132,-0.08304,-1018.60358,-0.17454,-0.10497,1643.56724834,-907.96087,-0.17976,-0.09592
21777,21938,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,MVZRLAMVADGZEO-UHFFFAOYSA-N,-3.088,479.62116,-47.91901,774.27649,8.19831,-4537.82986,-0.28885,-0.18582,-4537.87181,-0.2697,-0.16737,6826.680211402,-1173.13253,-0.18448,-0.11061
21778,21939,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,MWDTZMRONCIJCW-UHFFFAOYSA-N,-3.113,270.97325,-44.47603,505.5954,5.99331,-1173.12503,-0.18207,-0.09989,-1173.16882,-0.19214,-0.11628,1788.253462723,-1550.92664,-0.24237,-0.15228
21779,21940,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,MWICWTCGZSAQCV-UHFFFAOYSA-N,-2.982,390.70613,-35.78086,672.42818,7.36247,-3290.98359,-0.24837,-0.16459,-3291.01443,-0.24039,-0.15962,4815.027293058,-907.96614,-0.1747,-0.09421
21780,21941,c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)C(=O)O,MXDUCVJZJULEPN-UHFFFAOYSA-N,-4.421,290.65228,-43.22744,532.223,6.21183,-1073.86474,-0.16531,-0.08566,-1073.90617,-0.17697,-0.10682,1780.207633386,-3291.00694,-0.2722,-0.17692
21781,21942,c1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4O,MXULGQOTFYNBGO-UHFFFAOYSA-N,-3.959,264.25058,-16.37483,491.36386,5.87651,-1094.80524,-0.22512,-0.12299,-1094.81376,-0.2282,-0.12981,1514.346808782,-1739.31782,-0.24374,-0.16164
21782,21943,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,MYAKKVCHLFVXHU-UHFFFAOYSA-N,-5.312,253.89087,-24.18743,475.7537,5.7484,-852.65623,-0.18579,-0.09991,-852.67494,-0.19245,-0.11644,1257.580438326,-1018.55949,-0.16742,-0.08815
21783,21944,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,MZKIARAAQKQHMV-UHFFFAOYSA-N,-3.442,345.40477,-56.32201,618.72779,6.92176,-1550.92878,-0.23744,-0.13954,-1550.97492,-0.24113,-0.14294,2618.013677188,-1248.28527,-0.18711,-0.10328
21784,21945,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,NAXOCIKLFACQFL-UHFFFAOYSA-N,-3.118,292.75582,-33.2836,530.34352,6.19641,-1174.14784,-0.24,-0.15284,-1174.17333,-0.23681,-0.14449,1868.488627207,-1097.97916,-0.19254,-0.10537
21785,21946,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,NBTKTWTVZONGLD-UHFFFAOYSA-N,-3.405,414.35544,-44.43405,717.15769,7.72955,-3291.02781,-0.27422,-0.17321,-3291.06706,-0.25738,-0.15483,4326.517056256,-1022.81637,-0.19725,-0.10699
21786,21947,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,NDVWABAIDCIZBN-UHFFFAOYSA-N,-3.177,343.00291,-53.75017,614.03515,6.88325,-1550.93087,-0.24157,-0.15464,-1550.97519,-0.24421,-0.15097,2612.614940007,-1173.13926,-0.18707,-0.10327
21787,21948,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,NERQMIOFVVALFN-UHFFFAOYSA-N,-1.854,260.78739,-37.07886,487.7801,5.8471,-1022.81686,-0.2026,-0.11248,-1022.84851,-0.20905,-0.12324,1516.631593323,-3291.01928,-0.26939,-0.16656
21788,21949,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NEXKGTAOAPGMHJ-UHFFFAOYSA-N,-3.467,277.27825,-15.14889,516.15762,6.07999,-1293.09883,-0.23143,-0.13116,-1293.10486,-0.23026,-0.1331,1775.250282627,-963.26359,-0.16919,-0.0894
21789,21950,Fc1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,NEYIAYUBNBSOJP-UHFFFAOYSA-N,-5.576,267.6052,-24.38061,495.11011,5.90726,-985.75186,-0.2301,-0.13294,-985.76784,-0.22897,-0.13537,1492.633962729,-2044.18594,-0.24099,-0.1413
21790,21951,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)N,NFWIGSSLRMAJRI-UHFFFAOYSA-N,-3.336,290.17327,-25.07228,527.09801,6.16977,-1420.77114,-0.22945,-0.12749,-1420.78834,-0.22925,-0.13053,1835.743141589,-3291.01956,-0.27257,-0.17294
21791,21952,Nc1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,NGBTUWRITDYTKI-UHFFFAOYSA-N,-3.459,264.19609,-28.44165,494.19811,5.89977,-907.95449,-0.15136,-0.09849,-907.97532,-0.15915,-0.11586,1398.631555693,-1022.81826,-0.18565,-0.1135
21792,21953,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,NHXMERAKWCFDQU-UHFFFAOYSA-N,-0.912,249.55639,-25.45335,469.15306,5.69423,-872.50733,-0.20498,-0.10922,-872.52631,-0.21241,-0.12301,1257.164721251,-1073.86338,-0.15657,-0.0848
21793,21954,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NNARDLVNROEORF-UHFFFAOYSA-N,-0.823,389.10047,-76.5061,683.15277,7.45048,-1927.6898,-0.24067,-0.14988,-1927.75692,-0.24581,-0.1534,3638.392257718,-2667.60577,-0.25582,-0.15469
21794,21955,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,NOQHFDPUAAORGJ-UHFFFAOYSA-N,-1.781,302.35826,-49.02918,552.33758,6.37691,-1129.16583,-0.15004,-0.08064,-1129.21268,-0.16433,-0.1026,1934.509678952,-1022.82179,-0.19568,-0.11033
21795,21956,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,NOTXTCFXFCCGMS-UHFFFAOYSA-N,-3.39,271.26898,-15.73593,508.30237,6.01552,-1193.95814,-0.22313,-0.12473,-1193.96485,-0.22457,-0.12963,1638.562095827,-995.65366,-0.2207,-0.11893
21796,21957,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,NPIGXLJDHIAHAS-UHFFFAOYSA-N,-3.406,418.8941,-41.41965,682.41652,7.44444,-3291.02004,-0.27217,-0.17417,-3291.05526,-0.25525,-0.15701,4543.075513403,-1362.53428,-0.23644,-0.1457
21797,21958,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,NPLLAVRMXTUWEI-UHFFFAOYSA-N,-3.459,264.34377,-15.57186,497.77551,5.92913,-1094.80121,-0.22167,-0.12171,-1094.80786,-0.22524,-0.12893,1523.129540894,-947.66301,-0.20052,-0.11073
21798,21959,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,NPYBTYMZGKMJQC-UHFFFAOYSA-N,-4.028,438.18245,-46.20282,741.02848,7.92545,-3914.39828,-0.26628,-0.17642,-3914.43914,-0.25385,-0.16518,5717.27254498,-1248.28145,-0.18029,-0.09832
21799,21960,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,NRTIGAYORHUQJE-UHFFFAOYSA-N,-4.07,316.45708,-45.19905,569.85433,6.52066,-1362.53441,-0.23358,-0.14245,-1362.57008,-0.23842,-0.14533,2223.783101965,-3291.02511,-0.2728,-0.16836
21800,21961,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)C(=O)O,NSCVVLGPELPNTM-UHFFFAOYSA-N,-3.998,284.2002,-14.19382,528.15086,6.17841,-1392.24739,-0.23079,-0.13297,-1392.2523,-0.22876,-0.13405,1923.283328308,-1184.46259,-0.15857,-0.08242
21801,21962,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,NSZHWPQKWJTOQI-UHFFFAOYSA-N,-5.028,365.4861,-64.38787,645.75743,7.14359,-1739.31637,-0.24337,-0.16061,-1739.37201,-0.24828,-0.15624,3119.492468746,-1420.77216,-0.22816,-0.12554
21802,21963,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,NTCZIYDKYGYVQI-UHFFFAOYSA-N,-3.236,283.00089,-42.55982,519.23846,6.10527,-1018.55896,-0.1703,-0.09041,-1018.59981,-0.18139,-0.11188,1645.641387218,-2667.60502,-0.2608,-0.163
21803,21964,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,NTDSPLPURVRYJV-UHFFFAOYSA-N,-3.132,278.2808,-15.00061,514.88586,6.06955,-1293.10439,-0.23586,-0.13373,-1293.10996,-0.23487,-0.13547,1780.272095237,-1739.30458,-0.23923,-0.15502
21804,21965,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,NTEPTEIQRIRICS-UHFFFAOYSA-N,-3.395,300.88247,-48.10157,552.22256,6.37596,-1129.16735,-0.15326,-0.08135,-1129.21353,-0.16737,-0.10326,1923.185441813,-1184.46269,-0.15148,-0.08562
21805,21966,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)cccc4N,NTTVJHUFVLHBJG-UHFFFAOYSA-N,-3.232,450.39166,-42.18459,747.39171,7.97768,-3914.43787,-0.28098,-0.18362,-3914.47374,-0.26263,-0.16632,5620.852818521,-1097.97823,-0.18945,-0.10512
21806,21967,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,NUBSLOLCAQTHCR-UHFFFAOYSA-N,-1.219,299.67368,-47.61883,547.45322,6.33682,-1129.16485,-0.16069,-0.08251,-1129.21165,-0.17368,-0.1046,1915.131753876,-1018.5621,-0.17073,-0.09232
21807,21968,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NUNFSFJNLPKYLM-UHFFFAOYSA-N,-3.406,484.98821,-54.57163,815.54975,8.53703,-4537.81322,-0.27948,-0.18908,-4537.86474,-0.26307,-0.17046,6863.249068313,-1193.95604,-0.22558,-0.12699
21808,21969,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,NVYIGLOWJYDIQD-UHFFFAOYSA-N,-3.116,464.40547,-49.54849,745.00241,7.95807,-3914.42846,-0.2827,-0.18782,-3914.47378,-0.26108,-0.16555,5656.755166206,-907.96273,-0.17141,-0.09291
21809,21970,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,NWEGDRXKFCHERS-UHFFFAOYSA-N,-0.81,265.40253,-43.00833,493.14583,5.89113,-1097.97789,-0.18335,-0.09878,-1098.01764,-0.19388,-0.11527,1622.710708607,-1173.13813,-0.19347,-0.10725
21810,21971,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)c(c4)O,NWJSYYALYWXCPY-UHFFFAOYSA-N,-3.008,257.79559,-15.95353,488.09056,5.84965,-995.65761,-0.22289,-0.12006,-995.66462,-0.22709,-0.12832,1385.24933634,-1293.09325,-0.22988,-0.13001
21811,21972,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,NWQCKHFPRVJMRA-UHFFFAOYSA-N,-3.469,343.85602,-53.98741,616.79128,6.90587,-1550.92967,-0.24065,-0.15296,-1550.97427,-0.24355,-0.14988,2655.153518845,-1022.82552,-0.19304,-0.10534
21812,21973,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,NXRYLOLJYNMQPV-UHFFFAOYSA-N,-3.802,281.09369,-35.52473,518.40829,6.09846,-1018.55936,-0.17053,-0.09492,-1018.5897,-0.17816,-0.11229,1663.485442584,-3291.01542,-0.26636,-0.17038
21813,21974,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,NXZOTTMJRCJHKA-UHFFFAOYSA-N,-3.041,319.44013,-43.59282,577.61127,6.58432,-1362.54716,-0.23993,-0.15271,-1362.58063,-0.24214,-0.14979,2194.770265175,-1174.14756,-0.22804,-0.12728
21814,21975,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,NZSZATVFZIIROY-UHFFFAOYSA-N,-1.278,340.89068,-55.26382,608.04199,6.83406,-1550.91711,-0.23559,-0.14542,-1550.96338,-0.24165,-0.14782,2678.678222507,-995.65968,-0.2178,-0.11703
21815,21976,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)c(c4)N,NZVZBQKZVZLVDZ-UHFFFAOYSA-N,-3.189,278.31158,-15.24949,514.65537,6.06766,-1293.10088,-0.22833,-0.13066,-1293.10719,-0.22837,-0.13387,1793.11515882,-1094.80334,-0.2272,-0.1238
21816,21977,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,OAJAUQAPBACDGD-UHFFFAOYSA-N,-2.618,291.94144,-43.22451,538.7771,6.26562,-1073.86139,-0.14364,-0.08449,-1073.9007,-0.15685,-0.10592,1788.141294704,-1018.56551,-0.1613,-0.0831
21817,21978,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,OBRATQOTGBVSAX-UHFFFAOYSA-N,-1.018,293.08312,-42.52882,540.01113,6.27575,-1073.861,-0.15488,-0.0917,-1073.90276,-0.16723,-0.11139,1797.301762536,-4537.82978,-0.28888,-0.18586
21818,21979,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,OBVQYTDPQGJKEZ-UHFFFAOYSA-N,-3.837,265.29145,-36.46116,496.23024,5.91645,-1097.97762,-0.19437,-0.10777,-1098.00984,-0.20079,-0.11916,1653.893169832,-1173.12454,-0.18211,-0.09992
21819,21980,Nc1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,OCFOOHCLBULDPB-UHFFFAOYSA-N,-3.306,418.66273,-40.90047,683.64581,7.45453,-3291.01747,-0.26894,-0.1755,-3291.05221,-0.25231,-0.16031,4609.076055674,-3290.98326,-0.24837,-0.16456
21820,21981,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,ODGBUTVHPBRXFK-UHFFFAOYSA-N,-1.879,368.51059,-34.07745,649.95483,7.17803,-2667.60132,-0.24953,-0.15841,-2667.62817,-0.23875,-0.15209,3616.570859933,-1073.86471,-0.1652,-0.08554
21821,21982,c1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,ODYUFABSNZZDFX-UHFFFAOYSA-N,-3.781,488.53316,-50.74263,770.0431,8.16357,-4537.80755,-0.28125,-0.1917,-4537.85425,-0.26281,-0.17108,7004.349987576,-1094.80518,-0.22514,-0.12302
21822,21983,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,ODZFQXWVPCAMTR-UHFFFAOYSA-N,-5.132,271.15203,-44.48063,508.62368,6.01816,-1173.13504,-0.18351,-0.10685,-1173.17595,-0.19069,-0.11688,1787.418751666,-852.65621,-0.18576,-0.09989
21823,21984,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,OHPDXXZFVXJNJW-UHFFFAOYSA-N,-3.606,284.20762,-14.6871,527.43085,6.1725,-1392.24761,-0.2352,-0.1351,-1392.25328,-0.23276,-0.13541,1918.894708618,-1550.92882,-0.23745,-0.13959
21824,21985,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,OLLCGVIWSFGENW-UHFFFAOYSA-N,-3.875,438.97409,-95.82731,746.63862,7.9715,-2304.45972,-0.24459,-0.15528,-2304.546,-0.25096,-0.1583,4796.750431243,-1174.14776,-0.23992,-0.15283
21825,21986,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,ONIHEVOKSNUGSJ-UHFFFAOYSA-N,-3.026,365.03378,-66.5877,645.29987,7.13983,-1739.30716,-0.23593,-0.14248,-1739.36409,-0.24221,-0.14577,3105.634287216,-3291.02716,-0.27422,-0.17323
21826,21987,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,ORAWRSZLVMXPBX-UHFFFAOYSA-N,-1.221,283.02677,-38.95422,522.10917,6.12883,-1018.55921,-0.15669,-0.09521,-1018.59564,-0.16773,-0.11416,1660.189511178,-1550.93085,-0.24137,-0.15471
21827,21988,Nc1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,ORMADECEKNRCNO-UHFFFAOYSA-N,-3.397,319.43809,-43.7738,578.03751,6.58782,-1362.54721,-0.23924,-0.14977,-1362.58092,-0.24068,-0.1474,2193.798559568,-1022.81683,-0.20259,-0.1125
21828,21989,c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,OSJCHKAJIAGFOB-UHFFFAOYSA-N,-3.525,301.0207,-48.24397,553.04461,6.38271,-1129.16668,-0.15708,-0.08074,-1129.21242,-0.17172,-0.10259,1926.427214551,-1293.09876,-0.23143,-0.13117
21829,21990,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,OTLGFOXFLSQFEG-UHFFFAOYSA-N,-1.894,264.16207,-16.6727,491.85022,5.8805,-1094.8089,-0.22116,-0.1219,-1094.81718,-0.22399,-0.12818,1502.669104919,-985.7518,-0.23016,-0.13288
21830,21991,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,OUXAYPAESRGWPB-UHFFFAOYSA-N,-2.952,367.31734,-31.0414,642.82726,7.11954,-2667.60545,-0.2528,-0.16458,-2667.62932,-0.23997,-0.15603,3626.403227903,-1420.77121,-0.22946,-0.12751
21831,21992,Nc1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,OXAGKYXZVBMEKI-UHFFFAOYSA-N,-3.461,272.83499,-34.23243,505.67691,5.99397,-963.26244,-0.16951,-0.09195,-963.29298,-0.18063,-0.11139,1504.695339958,-907.95445,-0.15139,-0.09848
21832,21993,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,OXCRBAMFSRYJDK-UHFFFAOYSA-N,-3.496,264.79532,-16.43053,497.64147,5.92803,-1094.80911,-0.22137,-0.12214,-1094.81688,-0.22452,-0.12891,1510.852708554,-872.50729,-0.20496,-0.10923
21833,21994,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,OXIWJMQNTQWAIV-UHFFFAOYSA-N,-3.14,284.16234,-14.65346,527.38471,6.17213,-1392.24806,-0.23009,-0.13297,-1392.25363,-0.2281,-0.13385,1919.607818504,-1927.69013,-0.24066,-0.14989
21834,21995,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,OYEFMOUMVWMLDA-UHFFFAOYSA-N,-5.307,263.95244,-31.95814,492.11326,5.88266,-907.95841,-0.17249,-0.09062,-907.98732,-0.18307,-0.11048,1369.78064146,-1129.16585,-0.15004,-0.08066
21835,21996,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,PANMNYOODLVSNI-UHFFFAOYSA-N,-3.477,383.51436,-48.50819,673.75798,7.37338,-2667.60276,-0.25742,-0.15365,-2667.6455,-0.24613,-0.14426,3350.277478417,-1193.95806,-0.22314,-0.12473
21836,21997,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,PBEMJDDRAMQNFO-UHFFFAOYSA-N,-3.04,447.40159,-45.06385,761.50589,8.09351,-3914.43866,-0.28213,-0.18048,-3914.47802,-0.26283,-0.16192,5495.689477943,-3291.01974,-0.27217,-0.17417
21837,21998,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,PDYOWAUVTSLZJZ-UHFFFAOYSA-N,-5.319,265.23803,-35.66947,495.13708,5.90748,-1097.98134,-0.19728,-0.11233,-1098.01137,-0.20358,-0.12173,1647.696014697,-1094.80115,-0.22167,-0.12167
21838,21999,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4O,PECMBVKWZYRRIK-UHFFFAOYSA-N,-3.798,450.45211,-44.49582,747.60242,7.9794,-3914.43408,-0.27924,-0.17868,-3914.47254,-0.26079,-0.16242,5605.551626379,-3914.39833,-0.26628,-0.17641
21839,22000,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,PGEBRVAZAZPLQF-UHFFFAOYSA-N,-1.203,300.1805,-47.19958,544.70064,6.31423,-1129.1617,-0.16275,-0.08545,-1129.20668,-0.17513,-0.10624,1934.23123031,-1362.53445,-0.23356,-0.14244
21840,22001,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,PGIRPSNQEVVJPZ-UHFFFAOYSA-N,-4.028,322.12127,-26.36268,568.03721,6.50575,-2044.19199,-0.23855,-0.14466,-2044.21029,-0.23514,-0.14346,2686.725174935,-1392.24732,-0.2308,-0.13295
21841,22002,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,PIAIHZBKFOPTAT-UHFFFAOYSA-N,-5.383,264.08808,-31.25142,494.06332,5.89866,-907.95515,-0.18257,-0.09862,-907.9813,-0.18958,-0.11732,1384.028691472,-1739.31664,-0.24335,-0.16061
21842,22003,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,PIEZWDIPGLKMNR-UHFFFAOYSA-N,-4.95,321.84479,-46.3506,582.64996,6.62568,-1362.54462,-0.23608,-0.13774,-1362.58022,-0.23898,-0.1423,2201.18410942,-1018.55903,-0.1703,-0.09042
21843,22004,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,PJHSHCLJDIDAGT-UHFFFAOYSA-N,-3.138,433.19154,-49.84174,701.1477,7.59816,-3291.01102,-0.27558,-0.17501,-3291.05697,-0.25489,-0.15438,4526.427316392,-1293.1043,-0.23589,-0.13373
21844,22005,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PJPJYLHQUCSDPM-UHFFFAOYSA-N,-0.912,264.83694,-15.73469,493.24232,5.89193,-1094.80354,-0.22532,-0.12375,-1094.81063,-0.22856,-0.13077,1526.141474757,-1129.16737,-0.15326,-0.08136
21845,22006,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,PJSHECYHWHMRFH-UHFFFAOYSA-N,-3.135,260.39721,-34.27014,486.06523,5.83303,-1022.81887,-0.19789,-0.10957,-1022.84697,-0.20388,-0.12084,1521.280630699,-3914.43778,-0.28095,-0.18357
21846,22007,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,PKUKJOSUYPGUJX-UHFFFAOYSA-N,-1.092,264.23759,-16.24785,497.04524,5.92314,-1094.80697,-0.22276,-0.12261,-1094.8142,-0.22519,-0.12859,1505.57656404,-1129.16488,-0.1607,-0.08248
21847,22008,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,PLROEDPTEPILDJ-UHFFFAOYSA-N,-3.334,314.36752,-43.24934,563.96161,6.4723,-1362.53312,-0.23579,-0.15282,-1362.56763,-0.24053,-0.14909,2265.863953215,-4537.81325,-0.27949,-0.18904
21848,22009,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4F,PLUVHDJVVVZTHD-UHFFFAOYSA-N,-4.953,260.1995,-32.31566,487.21745,5.84248,-1022.81981,-0.1867,-0.10963,-1022.84645,-0.19336,-0.12039,1528.007869523,-3914.42837,-0.28273,-0.18787
21849,22010,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4,PNJNQRQZHYLKRG-UHFFFAOYSA-N,-4.06,388.15683,-74.83282,661.92007,7.27623,-1927.68877,-0.23894,-0.15323,-1927.75196,-0.24737,-0.15578,3709.681039057,-1097.97783,-0.18335,-0.09877
21850,22011,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,POHXCVHNMAZKJO-UHFFFAOYSA-N,-3.419,260.29205,-38.5104,485.76125,5.83053,-1022.82117,-0.1874,-0.10039,-1022.85543,-0.19746,-0.11645,1495.614806996,-995.65757,-0.22288,-0.12005
21851,22012,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4C(=O)O,POQSUFODDZLBDW-UHFFFAOYSA-N,-3.861,282.99167,-40.33711,522.54121,6.13238,-1018.55997,-0.15273,-0.09038,-1018.59809,-0.1667,-0.11032,1643.513447181,-1550.92966,-0.24034,-0.15303
21852,22013,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,PPXDUKJRMNRFLM-UHFFFAOYSA-N,-1.218,273.72969,-34.83445,510.43843,6.03305,-963.26776,-0.16388,-0.08541,-963.29746,-0.17627,-0.10607,1515.260494678,-1018.55932,-0.17051,-0.09492
21853,22014,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,PRCQLEULGIPZQO-UHFFFAOYSA-N,-3.419,271.402,-15.59335,504.06635,5.98076,-1193.95189,-0.22574,-0.12668,-1193.95856,-0.22732,-0.13163,1652.584672916,-1362.54713,-0.23994,-0.15268
21854,22015,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,PRGCWGCGSNSTHC-UHFFFAOYSA-N,-3.809,272.86319,-33.4251,505.59195,5.99328,-963.26354,-0.17096,-0.09161,-963.29204,-0.18049,-0.11076,1521.107925169,-1550.91717,-0.23554,-0.14545
21855,22016,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,PRNZKEXPDZMEAC-UHFFFAOYSA-N,-5.405,265.57095,-41.50677,496.59916,5.91948,-1097.97518,-0.1869,-0.10248,-1098.01306,-0.19636,-0.117,1637.426254199,-1293.10079,-0.22837,-0.13063
21856,22017,c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4C(=O)O,PSIKAZLOIDLFSB-UHFFFAOYSA-N,-4.06,319.18856,-46.22167,577.79259,6.58581,-1362.53552,-0.23373,-0.13663,-1362.57213,-0.23794,-0.14129,2181.989566297,-1073.86138,-0.14365,-0.08447
21857,22018,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4,PSVWBGWYVVGPMV-UHFFFAOYSA-N,-3.569,297.69952,-37.57235,528.20535,6.17886,-1174.14386,-0.22688,-0.12778,-1174.17216,-0.23198,-0.13507,1883.970665449,-1073.86104,-0.15486,-0.09171
21858,22019,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,PTQOJPBQYZEPDZ-UHFFFAOYSA-N,-3.34,337.12622,-39.6859,604.24647,6.80291,-2044.18974,-0.24514,-0.14399,-2044.2233,-0.24108,-0.14112,2459.60296151,-1097.97758,-0.19435,-0.10778
21859,22020,c1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,PTVABOMNHGMSLQ-UHFFFAOYSA-N,-4.101,337.30103,-40.11081,604.74961,6.80704,-2044.18926,-0.24431,-0.13971,-2044.22415,-0.23924,-0.13711,2447.816658112,-3291.01698,-0.26894,-0.17551
21860,22021,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,PVNZXAIOWGUSQT-UHFFFAOYSA-N,-3.14,270.97461,-15.29592,506.28491,5.99896,-1193.95018,-0.22387,-0.12536,-1193.95611,-0.22525,-0.12995,1646.817753889,-2667.60132,-0.2495,-0.15837
21861,22022,Nc1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,PWPZKTSVVXJNNP-UHFFFAOYSA-N,-3.385,419.40736,-45.20491,689.41827,7.5019,-3291.01976,-0.26909,-0.16778,-3291.05791,-0.2556,-0.15454,4484.919827043,-4537.8075,-0.28126,-0.19172
21862,22023,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,PZDPDVNHRLRRRO-UHFFFAOYSA-N,-5.314,271.76729,-15.64164,504.72334,5.98615,-1193.9574,-0.22934,-0.12896,-1193.96404,-0.23011,-0.13314,1647.641320953,-1173.13411,-0.1835,-0.10689
21863,22024,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,PZFDXIGTCAEXOK-UHFFFAOYSA-N,-1.024,265.71173,-37.43502,498.34839,5.93383,-1097.97685,-0.19088,-0.11489,-1098.00898,-0.19819,-0.12255,1656.671615563,-1392.24749,-0.23521,-0.13508
21864,22025,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,PZMLJIHNWQLJMG-UHFFFAOYSA-N,-5.098,255.23111,-34.22743,478.37218,5.76989,-947.66286,-0.19708,-0.10534,-947.69214,-0.20592,-0.12031,1369.811576249,-2304.45986,-0.24459,-0.15522
21865,22026,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,QAHNABNZNFPADN-UHFFFAOYSA-N,-1.018,290.81589,-42.27861,532.7438,6.21611,-1073.86389,-0.16734,-0.08821,-1073.90411,-0.17916,-0.10878,1779.034384338,-1739.30766,-0.23592,-0.14246
21866,22027,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,QBZFVXMLJZFCOS-UHFFFAOYSA-N,-3.604,257.22764,-16.66753,481.4719,5.79533,-995.65699,-0.21765,-0.11792,-995.66498,-0.22213,-0.12605,1376.789005141,-1018.55923,-0.15671,-0.09522
21867,22028,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,QCTJZJFARVYNCV-UHFFFAOYSA-N,-5.408,290.55688,-44.54075,532.33418,6.21274,-1073.8648,-0.16252,-0.08358,-1073.90778,-0.1749,-0.10546,1763.612851566,-1362.54719,-0.23928,-0.14975
21868,22029,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QDDPQEGEQMWSMV-UHFFFAOYSA-N,-3.414,406.09216,-43.78622,697.32652,7.5668,-3291.00697,-0.27232,-0.17544,-3291.04624,-0.2526,-0.15681,4457.857721549,-1129.16669,-0.15707,-0.08075
21869,22030,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,QEEBKMKFHVYHJX-UHFFFAOYSA-N,-3.143,264.27608,-16.71426,491.87531,5.88071,-1094.80839,-0.22578,-0.12436,-1094.81673,-0.22747,-0.12991,1501.355644933,-1094.80881,-0.22115,-0.12189
21870,22031,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,QEOLRUBVODNUBR-UHFFFAOYSA-N,-5.41,295.6401,-36.21393,541.50458,6.288,-1174.15117,-0.23176,-0.13485,-1174.17715,-0.23588,-0.14065,1787.641949743,-2667.60557,-0.25279,-0.16443
21871,22032,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,QHWXABFJMZKIRB-UHFFFAOYSA-N,-3.337,284.51552,-40.28291,522.81759,6.13464,-1018.55432,-0.14502,-0.0871,-1018.5878,-0.15646,-0.10844,1665.060752088,-963.26246,-0.16964,-0.09182
21872,22033,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QLEXZWIBMKHXNO-UHFFFAOYSA-N,-1.164,271.26156,-15.58351,508.63764,6.01827,-1193.95298,-0.22484,-0.12566,-1193.95995,-0.22683,-0.13115,1653.48699014,-1094.80905,-0.22137,-0.12216
21873,22034,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,QLHBGQPBYOJLJQ-UHFFFAOYSA-N,-3.469,257.81452,-16.0757,487.54237,5.84515,-995.65548,-0.22189,-0.11878,-995.66324,-0.22708,-0.12798,1393.235178466,-1392.24795,-0.2301,-0.13294
21874,22035,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QMHQKRAQMRIXSY-UHFFFAOYSA-N,-0.803,392.27834,-77.09292,690.45942,7.51044,-1927.69658,-0.24045,-0.15041,-1927.76456,-0.24733,-0.15323,3638.52207568,-907.95842,-0.17249,-0.09062
21875,22036,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QMINCYZNYUNJCI-UHFFFAOYSA-N,-1.108,250.85728,-16.07582,476.7174,5.75631,-896.50351,-0.21838,-0.11465,-896.51107,-0.22527,-0.12585,1270.101276816,-2667.60279,-0.25744,-0.15369
21876,22037,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,QOOSRYAHNRLHFZ-UHFFFAOYSA-N,-3.338,339.23417,-54.73025,602.18362,6.78598,-1550.92151,-0.23768,-0.14952,-1550.96741,-0.24064,-0.14711,2710.875544472,-3914.43862,-0.28212,-0.18045
21877,22038,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,QOPCBPIGDNWTTQ-UHFFFAOYSA-N,-5.383,271.1661,-16.10488,507.60684,6.00981,-1193.96093,-0.22693,-0.12775,-1193.96765,-0.22682,-0.131,1626.080638225,-1097.98128,-0.19727,-0.1123
21878,22039,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,QPEFZYDVATYCHZ-UHFFFAOYSA-N,-3.415,272.92443,-36.70056,507.45644,6.00858,-963.25809,-0.17573,-0.09118,-963.29078,-0.18456,-0.1114,1508.965181012,-3914.43398,-0.27928,-0.17872
21879,22040,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,QPVKHTRPOGYMDC-UHFFFAOYSA-N,-3.113,265.31857,-35.91176,494.61012,5.90315,-1097.96946,-0.18521,-0.1037,-1098.00329,-0.19332,-0.11917,1666.416311059,-1129.16159,-0.16262,-0.08536
21880,22041,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,QQEKJANMSJQJPP-UHFFFAOYSA-N,-3.693,292.06121,-47.09865,531.50852,6.20597,-1073.85813,-0.16426,-0.0859,-1073.90408,-0.17717,-0.10865,1778.729218285,-2044.19163,-0.23859,-0.14469
21881,22042,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,QRKPRIPTKUGTIF-UHFFFAOYSA-N,-3.406,264.19076,-31.38928,487.39015,5.8439,-907.95459,-0.18408,-0.09802,-907.97981,-0.18944,-0.11653,1401.055411382,-907.95513,-0.18257,-0.09862
21882,22043,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,QRRAWPGEIQPCRX-UHFFFAOYSA-N,-5.343,257.92372,-15.65154,482.57692,5.8044,-995.65341,-0.22376,-0.1195,-995.6603,-0.22858,-0.12848,1396.708561154,-1362.54466,-0.23609,-0.13777
21883,22044,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,QSPAGEHULWHQGQ-UHFFFAOYSA-N,-3.251,281.97491,-40.17635,521.0365,6.12003,-1018.55836,-0.16892,-0.09103,-1018.5964,-0.17959,-0.11169,1636.594542987,-3291.01081,-0.27562,-0.17505
21884,22045,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,QVQVUZGQPUPZRF-UHFFFAOYSA-N,-3.256,254.89381,-29.48014,477.87452,5.76581,-947.66878,-0.19784,-0.10709,-947.69196,-0.20619,-0.11969,1383.422796464,-1094.80346,-0.22531,-0.12373
21885,22046,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4O,QWDWMHFIGJYQGS-UHFFFAOYSA-N,-3.436,368.14544,-66.95845,654.31985,7.21386,-1739.3148,-0.23925,-0.14659,-1739.37174,-0.24584,-0.14926,3117.926748057,-1022.81885,-0.19788,-0.10962
21886,22047,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,QWUMQTRTQNPJOY-UHFFFAOYSA-N,-1.17,275.77329,-45.25164,512.31198,6.04843,-1248.29001,-0.18655,-0.10281,-1248.33306,-0.1948,-0.11561,1920.540969288,-1094.80688,-0.22274,-0.12261
21887,22048,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,QWYLWFFSXGHCQP-UHFFFAOYSA-N,-1.702,270.71789,-45.41086,503.39228,5.97523,-1173.1306,-0.18536,-0.10117,-1173.17386,-0.19442,-0.11585,1770.754104644,-1362.53311,-0.23572,-0.15284
21888,22049,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QXFKQHACYNUCDE-UHFFFAOYSA-N,-0.881,281.98807,-40.35971,520.70465,6.1173,-1018.55986,-0.16485,-0.08691,-1018.59864,-0.17665,-0.10815,1637.762067044,-1022.8198,-0.18669,-0.10966
21889,22050,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,QYDQPBSYYKVRBX-UHFFFAOYSA-N,-3.138,400.98721,-37.50054,690.48538,7.51066,-3291.03022,-0.27079,-0.16805,-3291.06209,-0.25583,-0.15362,4395.805625253,-1927.68921,-0.23896,-0.15322
21890,22051,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,QZWCMRGJLOJPAA-UHFFFAOYSA-N,-5.688,291.16372,-43.05338,535.35286,6.23752,-1073.85973,-0.16676,-0.0901,-1073.8996,-0.17759,-0.11,1783.484264685,-1022.82113,-0.18739,-0.10039
21891,22052,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,RADUFQORDJTHBZ-UHFFFAOYSA-N,-2.713,408.09397,-39.52264,675.03441,7.38385,-3291.00405,-0.26554,-0.16811,-3291.03672,-0.25114,-0.1541,4600.88394122,-1018.55999,-0.15272,-0.09041
21892,22053,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RAUPXLHESBYLGW-UHFFFAOYSA-N,-3.336,391.48386,-77.21267,689.48424,7.50244,-1927.69726,-0.24196,-0.15267,-1927.76472,-0.24703,-0.15593,3661.394031785,-963.26773,-0.16387,-0.08545
21893,22054,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,RCGAOUSEJICJKH-UHFFFAOYSA-N,-3.269,263.86914,-29.59911,491.88111,5.88076,-907.9624,-0.173,-0.0923,-907.9867,-0.18315,-0.11102,1382.395894339,-1193.95182,-0.22578,-0.12666
21894,22055,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,RCJTXGCATWVINF-UHFFFAOYSA-N,-3.705,260.85279,-39.67618,488.00154,5.84892,-1022.8171,-0.19932,-0.11003,-1022.8521,-0.20793,-0.1229,1501.805362848,-963.26358,-0.17096,-0.09163
21895,22056,c1c(N)cc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,RCPYCPAUQUWAHV-UHFFFAOYSA-N,-3.445,346.21572,-56.60477,620.38849,6.93539,-1550.92738,-0.23711,-0.13785,-1550.97402,-0.24055,-0.14221,2652.063699627,-1097.97515,-0.1869,-0.10247
21896,22057,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,RESNQYPUHPBOEQ-UHFFFAOYSA-N,-4.999,277.3948,-14.76095,516.6908,6.08436,-1293.09725,-0.228,-0.12991,-1293.10233,-0.22729,-0.13217,1779.735383731,-1362.53555,-0.23375,-0.13663
21897,22058,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,RHODSXZPKREFMX-UHFFFAOYSA-N,-1.722,549.86526,-55.09007,846.51417,8.79115,-5784.60965,-0.3017,-0.2072,-5784.66128,-0.27852,-0.18216,9717.6931097,-1174.14388,-0.22689,-0.12782
21898,22059,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4,RHSQROAMTIJVOM-UHFFFAOYSA-N,-3.212,393.57786,-76.39778,678.32099,7.41083,-1927.69831,-0.24291,-0.14827,-1927.76454,-0.24663,-0.15192,3676.470972889,-2044.18903,-0.24517,-0.14403
21899,22060,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,RHTSKESEWYTBJP-UHFFFAOYSA-N,-5.153,259.95388,-30.39475,486.57163,5.83718,-1022.82725,-0.19815,-0.11233,-1022.85116,-0.20408,-0.12164,1520.78945373,-2044.18914,-0.24429,-0.1397
21900,22061,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,RIJTVRQFORAYDY-UHFFFAOYSA-N,-5.687,264.654,-16.37006,492.71451,5.88759,-1094.81161,-0.2212,-0.12102,-1094.8199,-0.22481,-0.12849,1510.148489701,-1193.95011,-0.2239,-0.12531
21901,22062,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4,RJBMRFCTHACJTQ-UHFFFAOYSA-N,-3.339,265.96506,-39.5316,493.87897,5.89715,-1097.97098,-0.18808,-0.11536,-1098.0058,-0.19382,-0.12363,1662.515723581,-3291.01924,-0.26906,-0.16783
21902,22063,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,RJDOMEZYULGNIW-UHFFFAOYSA-N,-1.891,283.08442,-38.07473,525.71165,6.1584,-1018.56039,-0.14711,-0.09037,-1018.59303,-0.15804,-0.11049,1654.308373602,-1193.95733,-0.22935,-0.12895
21903,22064,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,RJFPPYRMLLHHSO-UHFFFAOYSA-N,-1.073,347.23654,-55.17181,605.8063,6.81571,-1550.93019,-0.24049,-0.15616,-1550.97637,-0.24301,-0.15484,2716.469443329,-1097.97681,-0.19089,-0.11489
21904,22065,c1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,RJSQLWYYJXBOQW-UHFFFAOYSA-N,-3.398,283.10688,-41.02985,522.97245,6.13592,-1018.55759,-0.14384,-0.08607,-1018.59422,-0.15709,-0.10749,1641.40900071,-947.66284,-0.19707,-0.10536
21905,22066,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,RLJANCSJCJFOQD-UHFFFAOYSA-N,-1.118,270.67514,-16.57066,501.84842,5.96256,-1193.95679,-0.22588,-0.12676,-1193.96476,-0.22613,-0.13039,1627.849520875,-1073.86383,-0.16722,-0.0881
21906,22067,Nc1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,RLLYKQKYXFQMPN-UHFFFAOYSA-N,-3.427,284.33483,-42.81235,520.99395,6.11968,-1018.55473,-0.14647,-0.08795,-1018.59291,-0.15821,-0.11004,1652.751400034,-995.6569,-0.21763,-0.11793
21907,22068,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4,RNDJJEPVBBQKIZ-UHFFFAOYSA-N,-2.621,365.1772,-64.14291,644.57382,7.13387,-1739.31815,-0.24268,-0.15775,-1739.37254,-0.24667,-0.1536,3125.315253098,-1073.86484,-0.16251,-0.08357
21908,22069,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,ROWLPCQNXSYLPZ-UHFFFAOYSA-N,-3.607,270.84406,-14.89956,504.80896,5.98685,-1193.94897,-0.22807,-0.12705,-1193.95444,-0.2291,-0.13142,1650.882312769,-3291.0067,-0.27236,-0.17556
21909,22070,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,RPGTYHRBSDWGCZ-UHFFFAOYSA-N,-3.689,345.40446,-54.41872,618.47354,6.91967,-1550.93915,-0.24194,-0.1591,-1550.98344,-0.24706,-0.15511,2629.47574367,-1094.80831,-0.22576,-0.12437
21910,22071,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,RPVPZDWNCMNQQW-UHFFFAOYSA-N,-0.936,286.73905,-52.65054,526.54315,6.16522,-1398.58854,-0.1805,-0.09756,-1398.64404,-0.191,-0.11463,2234.173420335,-1174.15117,-0.23178,-0.1349
21911,22072,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,RQAJXNUYBRLRCV-UHFFFAOYSA-N,-4.913,265.63646,-41.9681,495.20315,5.90802,-1097.98115,-0.18612,-0.1015,-1098.01936,-0.1956,-0.11566,1630.895087853,-1018.55427,-0.14505,-0.08705
21912,22073,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,RQNGGKYGHJSQQT-UHFFFAOYSA-N,-3.831,264.31929,-15.56699,497.73081,5.92876,-1094.80087,-0.22643,-0.12384,-1094.80758,-0.22935,-0.13054,1522.75177735,-1193.95292,-0.22486,-0.12568
21913,22074,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,RSAPELBTKBWYCF-UHFFFAOYSA-N,-4.986,341.29915,-56.47752,609.01805,6.84207,-1550.92308,-0.2332,-0.13785,-1550.96937,-0.23883,-0.14254,2664.177201681,-995.65543,-0.22189,-0.11878
21914,22075,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,RUFTWELQBUXDLU-UHFFFAOYSA-N,-3.715,293.69843,-34.7944,535.74806,6.24076,-1174.1467,-0.23313,-0.14024,-1174.17255,-0.23438,-0.13993,1865.762572707,-1927.69707,-0.24046,-0.15042
21915,22076,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,RUSORQZQQKVNBA-UHFFFAOYSA-N,-3.836,282.01377,-39.03853,518.72474,6.10106,-1018.56087,-0.1708,-0.08959,-1018.59567,-0.1808,-0.11013,1650.389429012,-896.50345,-0.21839,-0.1147
21916,22077,O=C(O)c1c(C(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,RUZLYOWQKJPFQQ-UHFFFAOYSA-N,-3.028,348.31548,-56.99377,608.83819,6.8406,-1550.9234,-0.23596,-0.13887,-1550.97068,-0.23897,-0.14407,2727.170111497,-1550.92153,-0.23772,-0.14954
21917,22078,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,RVHVBVVGFZPMTK-UHFFFAOYSA-N,-3.848,291.86976,-42.49855,538.55417,6.26379,-1073.86377,-0.15413,-0.09188,-1073.90367,-0.16712,-0.11162,1786.206878812,-1193.96083,-0.22692,-0.12775
21918,22079,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,RWJVDQBYDWDVLS-UHFFFAOYSA-N,-3.155,471.60384,-50.81568,753.39634,8.02695,-3914.42574,-0.28123,-0.18194,-3914.47181,-0.26003,-0.16128,5636.732692653,-963.25809,-0.17574,-0.09117
21919,22080,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4N,RWLNWXVOKFCTLK-UHFFFAOYSA-N,-3.333,412.00575,-86.7171,717.51147,7.73245,-2116.07464,-0.24245,-0.15342,-2116.15169,-0.24867,-0.1564,4191.17957601,-1097.96944,-0.1852,-0.10372
21920,22081,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,RXUZSRPMPZJOHA-UHFFFAOYSA-N,-5.276,346.24181,-56.29873,621.55246,6.94494,-1550.92692,-0.23686,-0.13897,-1550.97311,-0.23945,-0.14399,2663.882853354,-1073.85814,-0.16428,-0.08591
21921,22082,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,RYOFZSVUWBZLLS-UHFFFAOYSA-N,-3.3,451.74678,-50.19319,756.43829,8.05192,-3914.41863,-0.27863,-0.18277,-3914.46446,-0.2611,-0.16252,5522.129137771,-907.95454,-0.18407,-0.09807
21922,22083,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,RZBHNGPUVFMFNA-UHFFFAOYSA-N,-3.425,265.64562,-36.88262,498.42314,5.93444,-1097.97735,-0.18714,-0.11473,-1098.00886,-0.19336,-0.12233,1660.647490211,-995.65334,-0.22374,-0.1195
21923,22084,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,SBHZOFWRDCEJHS-UHFFFAOYSA-N,-3.699,293.70111,-33.86468,535.98855,6.24274,-1174.14569,-0.23592,-0.14333,-1174.17013,-0.23244,-0.14562,1877.541130895,-1018.55838,-0.16891,-0.09102
21924,22085,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,SCEPRJRTRQTSRV-UHFFFAOYSA-N,-3.855,317.9743,-44.56327,573.76202,6.55273,-1362.53305,-0.23553,-0.14369,-1362.56916,-0.2376,-0.14238,2263.551156231,-947.66875,-0.19786,-0.10719
21925,22086,O=S(=O)(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,SGOQNSSTLWKVGA-UHFFFAOYSA-N,-2.924,265.95416,-40.10127,499.07438,5.93979,-1097.97778,-0.18772,-0.11091,-1098.01332,-0.19645,-0.1196,1653.231215562,-1739.31524,-0.23925,-0.14659
21926,22087,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SHFLXBOQCGQUTO-UHFFFAOYSA-N,-0.857,276.00243,-44.91211,512.55417,6.05041,-1248.28408,-0.18641,-0.10481,-1248.32794,-0.19314,-0.11831,1934.86120352,-1248.28956,-0.18655,-0.10281
21927,22088,c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,SIPJRTOYYJZHAC-UHFFFAOYSA-N,-2.903,315.80615,-46.96169,570.20003,6.5235,-1362.52302,-0.22893,-0.13473,-1362.56194,-0.23331,-0.14204,2287.982073913,-1173.12993,-0.18539,-0.10118
21928,22089,Fc1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,SJEBMXHIEBZFPE-UHFFFAOYSA-N,-5.424,292.22172,-44.24897,532.11231,6.21092,-1073.85761,-0.14436,-0.085,-1073.89851,-0.15704,-0.10686,1791.037205234,-1018.55989,-0.16482,-0.08692
21929,22090,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,SKKMJCFAVRBWLR-UHFFFAOYSA-N,-1.274,415.76972,-45.41102,706.13732,7.63911,-3291.02074,-0.2706,-0.17234,-3291.06178,-0.25481,-0.15575,4417.799448437,-3291.02944,-0.27074,-0.16801
21930,22091,Fc1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,SKTFEMSWDXYCJZ-UHFFFAOYSA-N,-5.249,271.0004,-44.48585,506.2989,5.99908,-1173.13294,-0.19425,-0.10696,-1173.17446,-0.2016,-0.11901,1778.814323971,-1073.85971,-0.16674,-0.09015
21931,22092,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,SKXJQKHUGJNXAQ-UHFFFAOYSA-N,-3.454,293.35693,-46.85155,538.93505,6.26692,-1073.86215,-0.15892,-0.08567,-1073.90695,-0.17159,-0.10748,1785.235889782,-3291.00375,-0.26553,-0.1681
21932,22093,c1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,SKZZRFWTBIYRFI-UHFFFAOYSA-N,-3.85,264.18337,-17.0204,492.67754,5.88729,-1094.81197,-0.22163,-0.12327,-1094.82015,-0.22332,-0.12831,1490.184455755,-1927.69756,-0.24196,-0.15267
21933,22094,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,SLAUUUSYYBTMCX-UHFFFAOYSA-N,-3.334,265.31013,-39.16081,494.18018,5.89962,-1097.98022,-0.19216,-0.10527,-1098.01485,-0.2007,-0.11825,1634.754362932,-907.96238,-0.17303,-0.09229
21934,22095,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,SLSNZMNTSVHAHQ-UHFFFAOYSA-N,-5.52,403.13606,-38.78172,685.63606,7.47086,-3291.00861,-0.26464,-0.17057,-3291.04119,-0.24996,-0.15578,4564.32507367,-1022.81708,-0.1993,-0.11005
21935,22096,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,SOPXUEDBPOGFNA-UHFFFAOYSA-N,-3.287,415.55776,-43.53187,699.74463,7.58665,-3291.01385,-0.26621,-0.17318,-3291.0532,-0.24966,-0.15758,4558.865454705,-1550.92744,-0.23714,-0.13788
21936,22097,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,SQSKDPXZEFOLEP-UHFFFAOYSA-N,-1.219,284.25791,-14.34162,525.67908,6.15813,-1392.24581,-0.23567,-0.13586,-1392.25055,-0.23321,-0.13589,1921.864986168,-1293.09719,-0.22798,-0.12993
21937,22098,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4F,SRZAPBKRNYLCKX-UHFFFAOYSA-N,-5.082,346.23298,-56.35195,621.73887,6.94647,-1550.92691,-0.23803,-0.14185,-1550.97296,-0.2411,-0.14646,2667.526457228,-5784.60929,-0.30167,-0.20722
21938,22099,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)C(=O)O,STCPQVVGFAFFTK-UHFFFAOYSA-N,-4.019,339.5548,-55.00572,604.97835,6.80892,-1550.91989,-0.23848,-0.15277,-1550.96709,-0.24192,-0.15009,2708.549529475,-1927.69869,-0.24293,-0.14826
21939,22100,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,SUZPOMTXOAVWES-UHFFFAOYSA-N,-2.994,335.50917,-32.24591,591.94335,6.70194,-2044.18602,-0.24492,-0.14911,-2044.21185,-0.23511,-0.14263,2644.14974273,-1022.82721,-0.19813,-0.11231
21940,22101,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,SXIUMGHOEGJKME-UHFFFAOYSA-N,-5.258,276.03438,-45.13868,513.83073,6.06089,-1248.29122,-0.18247,-0.10586,-1248.33332,-0.19007,-0.11612,1928.743787407,-1094.81153,-0.22121,-0.12103
21941,22102,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,TUFGGWSBWCDDLS-UHFFFAOYSA-N,-5.149,290.29712,-13.13564,534.92427,6.234,-1491.38641,-0.23602,-0.13805,-1491.38965,-0.23202,-0.13647,2069.956269261,-1097.97096,-0.18809,-0.11536
21942,22103,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,TUSRMQXHSWNZCR-UHFFFAOYSA-N,-3.12,277.67494,-15.72122,517.45327,6.09062,-1293.10444,-0.22595,-0.12939,-1293.1109,-0.22529,-0.13166,1770.342677747,-1018.56038,-0.14712,-0.09035
21943,22104,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,TVZFPGJQGVBCRO-UHFFFAOYSA-N,-5.197,265.52964,-38.37669,495.65098,5.91169,-1097.98259,-0.19493,-0.10825,-1098.01602,-0.20275,-0.1189,1643.665367806,-1550.93023,-0.24053,-0.15621
21944,22105,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,TWQGKJXJRIYKQZ-UHFFFAOYSA-N,-3.486,271.28835,-15.86484,508.84542,6.01998,-1193.95571,-0.23037,-0.1291,-1193.96257,-0.23043,-0.1327,1639.783827288,-1018.55757,-0.14384,-0.08607
21945,22106,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4,TWUFMKUJIXGNBC-UHFFFAOYSA-N,-5.32,257.77113,-17.09559,482.97609,5.80767,-995.66434,-0.21467,-0.11648,-995.67271,-0.21942,-0.1249,1367.717069248,-1193.95668,-0.22587,-0.12677
21946,22107,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,TXSQYKRHAGFUMV-UHFFFAOYSA-N,-3.182,276.5328,-48.31213,513.45072,6.05777,-1248.28438,-0.18051,-0.10561,-1248.33069,-0.18818,-0.11686,1939.620038604,-1018.55469,-0.1465,-0.08789
21947,22108,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,TZCNTXIYTGDLIJ-UHFFFAOYSA-N,-3.324,453.73997,-49.84676,740.10357,7.91786,-3914.41793,-0.27732,-0.17444,-3914.46109,-0.26189,-0.15867,5580.221040993,-1739.31856,-0.24271,-0.15778
21948,22109,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,UAKYGSKZXAYZJE-UHFFFAOYSA-N,-3.308,395.08227,-77.10506,677.91083,7.40746,-1927.69641,-0.24026,-0.15174,-1927.76361,-0.24715,-0.15463,3659.574112374,-1193.9489,-0.22808,-0.12701
21949,22110,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,UCCYPDIZMFZXCW-UHFFFAOYSA-N,-3.234,367.81022,-33.37226,642.93517,7.12042,-2667.61574,-0.26124,-0.16252,-2667.64312,-0.24664,-0.14796,3447.033112281,-1550.93913,-0.24188,-0.15911
21950,22111,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,UEVNLPKNFIZOBX-UHFFFAOYSA-N,-5.131,382.25788,-45.74464,671.66373,7.35619,-2667.60496,-0.2604,-0.16117,-2667.64606,-0.24685,-0.14858,3346.963062499,-1398.58853,-0.18051,-0.0976
21951,22112,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,UEXPTTJQDORNRK-UHFFFAOYSA-N,-3.18,264.66025,-16.6491,493.25503,5.89203,-1094.81474,-0.22186,-0.12244,-1094.82282,-0.22424,-0.12854,1497.342794677,-1097.98114,-0.18611,-0.10148
21952,22113,c1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cccc4O,UGXTZSGDDDDSAL-UHFFFAOYSA-N,-3.959,271.335,-43.95027,505.14981,5.98965,-1173.12785,-0.1849,-0.10965,-1173.16878,-0.19189,-0.11959,1802.171041409,-1094.8008,-0.22644,-0.12385
21953,22114,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,UGYFYQFYOOXKNJ-UHFFFAOYSA-N,-3.414,345.60497,-54.31998,616.71954,6.90528,-1550.93615,-0.24371,-0.15794,-1550.98024,-0.24521,-0.15499,2671.32024245,-1550.92316,-0.23322,-0.13784
21954,22115,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,UHAVWILIZLVBBI-UHFFFAOYSA-N,-3.008,365.42337,-67.15472,647.20758,7.15549,-1739.30447,-0.23639,-0.14374,-1739.36387,-0.24317,-0.14832,3136.769764326,-1174.14666,-0.23322,-0.14024
21955,22116,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,UJLIBKBBJFYNRZ-UHFFFAOYSA-N,-3.049,366.55404,-66.73308,648.56397,7.16662,-1739.30437,-0.23741,-0.14133,-1739.36162,-0.24201,-0.14548,3141.910018395,-1018.56086,-0.17079,-0.08971
21956,22117,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,UKAGTWHPBPLTEV-UHFFFAOYSA-N,-3.176,436.48838,-42.59088,732.91351,7.85886,-3914.42253,-0.27696,-0.17728,-3914.45903,-0.26126,-0.16145,5601.812519708,-1550.92347,-0.23595,-0.13888
21957,22118,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,UKMTWRJPZQNDLU-UHFFFAOYSA-N,-1.212,272.9514,-36.05446,507.05414,6.00528,-963.25936,-0.16953,-0.09005,-963.2927,-0.17996,-0.11026,1508.45191536,-1073.86373,-0.15401,-0.09177
21958,22119,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,UKPDRBJDCAOZTK-UHFFFAOYSA-N,-3.285,276.41496,-46.31169,513.59825,6.05898,-1248.28139,-0.18587,-0.10737,-1248.3263,-0.19364,-0.11877,1944.915730842,-3914.4255,-0.28128,-0.18239
21959,22120,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,USMIGLHOOHMVHD-UHFFFAOYSA-N,-1.152,271.26191,-44.66115,502.18222,5.96529,-1173.1271,-0.18597,-0.11156,-1173.16815,-0.19311,-0.12098,1792.719320218,-2116.07562,-0.2425,-0.15346
21960,22121,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UTBVMLVDHDINNV-UHFFFAOYSA-N,-3.058,341.88127,-57.32313,610.52216,6.85442,-1550.91793,-0.23457,-0.14106,-1550.9665,-0.23954,-0.14586,2709.77464713,-1550.92699,-0.23686,-0.13897
21961,22122,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4,UUXNGUXROUGXCK-UHFFFAOYSA-N,-3.676,300.04662,-48.16578,549.14615,6.35072,-1129.16214,-0.15964,-0.08333,-1129.20808,-0.17286,-0.10476,1916.193126813,-3914.41861,-0.27864,-0.18279
21962,22123,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,UVMNQUXLCFMESG-UHFFFAOYSA-N,-3.801,277.74246,-14.783,515.90514,6.07792,-1293.1028,-0.23244,-0.13211,-1293.10782,-0.23098,-0.13376,1774.632136972,-1097.97732,-0.18715,-0.11473
21963,22124,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,UWGKQVKJIAVYFP-UHFFFAOYSA-N,-3.421,281.67206,-39.66148,518.87654,6.1023,-1018.56358,-0.16611,-0.08636,-1018.60089,-0.17762,-0.10717,1634.974839254,-1174.14564,-0.23593,-0.14335
21964,22125,Fc1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,UWLKVGDETPSTMS-UHFFFAOYSA-N,-5.393,274.01898,-38.12308,510.07503,6.03007,-963.25609,-0.17287,-0.09532,-963.29161,-0.18435,-0.1159,1501.820206844,-1362.53304,-0.23552,-0.14369
21965,22126,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UXEAMPVMNTXKPP-UHFFFAOYSA-N,-0.845,264.78467,-16.45987,498.62524,5.9361,-1094.80865,-0.22464,-0.12433,-1094.8165,-0.22715,-0.13038,1510.154030237,-1097.97777,-0.18769,-0.11091
21966,22127,O=C(O)c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UXPMQDAAUREMDI-UHFFFAOYSA-N,-3.06,271.45522,-44.11206,503.60646,5.97698,-1173.1272,-0.1895,-0.1174,-1173.16735,-0.19374,-0.12342,1800.716609113,-1248.28384,-0.1864,-0.1048
21967,22128,c1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,UXQBHJBPFRHXTP-UHFFFAOYSA-N,-3.827,260.2458,-36.43571,489.44184,5.86074,-1022.81947,-0.19592,-0.10595,-1022.85127,-0.20297,-0.11952,1510.803423652,-1362.52305,-0.22892,-0.13473
21968,22129,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,VAAZBKKYISNRRY-UHFFFAOYSA-N,-5.129,254.57209,-25.14189,478.38664,5.77001,-947.67246,-0.20331,-0.11249,-947.69029,-0.20998,-0.12169,1396.908089379,-1073.8576,-0.14436,-0.08504
21969,22130,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4,VACNNTRACUQQAD-UHFFFAOYSA-N,-3.418,436.41986,-43.26214,730.84673,7.84189,-3914.42217,-0.27701,-0.17873,-3914.4599,-0.26028,-0.16286,5585.964717673,-3291.02051,-0.27066,-0.17238
21970,22131,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,VAQWASTXQQAMBB-UHFFFAOYSA-N,-3.172,281.7433,-38.86509,521.83829,6.12661,-1018.5622,-0.17154,-0.08946,-1018.59745,-0.18027,-0.10962,1651.579143978,-1173.13197,-0.19425,-0.10698
21971,22132,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,VBRAXRLMOPMFMH-UHFFFAOYSA-N,-3.166,277.2805,-15.08295,517.22645,6.08876,-1293.09915,-0.2274,-0.12906,-1293.10508,-0.22681,-0.13163,1776.316407072,-1073.86219,-0.15893,-0.0857
21972,22133,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,VCZHPEPCMDTEMJ-UHFFFAOYSA-N,-3.119,342.33485,-54.92569,593.61761,6.71568,-1550.91649,-0.23641,-0.14764,-1550.96189,-0.24335,-0.15015,2712.783822494,-1094.8119,-0.22159,-0.12323
21973,22134,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,VDVBJCYXFYPDDD-UHFFFAOYSA-N,-5.279,382.16742,-44.40951,665.43364,7.30506,-2667.60171,-0.26066,-0.1621,-2667.64112,-0.24712,-0.14939,3418.693876205,-1097.98017,-0.19215,-0.10527
21974,22135,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,VEOLXFBZSHJJRE-UHFFFAOYSA-N,-3.162,451.86208,-54.29088,759.95969,8.08082,-3914.41421,-0.28414,-0.18269,-3914.46616,-0.26323,-0.1597,5518.490658399,-3291.00837,-0.26464,-0.17054
21975,22136,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,VFJOVAMAXVENDY-UHFFFAOYSA-N,-3.415,265.90141,-41.05943,497.4409,5.92638,-1097.9734,-0.18564,-0.10899,-1098.01053,-0.19302,-0.12021,1645.980628578,-3291.01298,-0.26622,-0.17307
21976,22137,Fc1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,VFRWPZFKSMQQOM-UHFFFAOYSA-N,-5.284,260.53913,-35.45304,489.62923,5.86227,-1022.82052,-0.2021,-0.11217,-1022.85101,-0.20856,-0.12263,1517.256158945,-1392.24573,-0.2357,-0.13587
21977,22138,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)cc4C(=O)O,VFVBMLVSHPBNJZ-UHFFFAOYSA-N,-3.382,281.94017,-40.22793,517.16046,6.08822,-1018.56013,-0.16873,-0.08951,-1018.59793,-0.17887,-0.11008,1651.722113253,-1550.92698,-0.23804,-0.14184
21978,22139,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)c(O)c4O,VGGXKTNESDALDQ-UHFFFAOYSA-N,-2.534,264.33371,-15.93676,498.21009,5.9327,-1094.80393,-0.22206,-0.12173,-1094.81125,-0.22548,-0.12877,1516.531882578,-1550.9199,-0.23834,-0.15281
21979,22140,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,VHTWWTVAFIXYDA-UHFFFAOYSA-N,-3.495,281.67623,-36.71996,520.85202,6.11851,-1018.566,-0.17083,-0.09348,-1018.5986,-0.18082,-0.11262,1644.263794797,-2044.18586,-0.24493,-0.14911
21980,22141,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,VHWOHVGWNMMTMS-UHFFFAOYSA-N,-5.123,276.58554,-49.23867,511.51617,6.0419,-1248.28027,-0.18632,-0.10448,-1248.32886,-0.1935,-0.11878,1930.478883892,-1248.29062,-0.18248,-0.10586
21981,22142,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,VIARIDUUGPLSLA-UHFFFAOYSA-N,-3.457,335.58694,-33.34514,601.50145,6.78039,-2044.18922,-0.24608,-0.1507,-2044.21628,-0.23637,-0.14378,2593.646295246,-1491.38631,-0.236,-0.13807
21982,22143,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,VIEOOVRULHEVLC-UHFFFAOYSA-N,-3.855,322.50551,-26.02831,575.84983,6.56987,-2044.1984,-0.24133,-0.14288,-2044.2165,-0.23565,-0.14,2616.757047592,-1293.10432,-0.22595,-0.12938
21983,22144,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,VJMIVXDCVYZBHB-UHFFFAOYSA-N,-3.264,400.66674,-36.80076,684.02981,7.45768,-3291.03264,-0.2705,-0.16891,-3291.06224,-0.25666,-0.15532,4431.4643138,-1097.98256,-0.1949,-0.10826
21984,22145,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VKWMECYPXIYYSO-UHFFFAOYSA-N,-3.466,253.79165,-21.92994,476.3687,5.75345,-852.6601,-0.18254,-0.10204,-852.67427,-0.1884,-0.11736,1269.958656096,-1193.95564,-0.23036,-0.12911
21985,22146,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,VLVPFFCFIIZJLU-UHFFFAOYSA-N,-3.306,372.60196,-35.33958,624.6621,6.97046,-2667.60606,-0.25609,-0.15557,-2667.63446,-0.24578,-0.14627,3550.453550786,-995.66427,-0.21468,-0.11651
21986,22147,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,VNQAGOOHILVISQ-UHFFFAOYSA-N,-1.109,284.28754,-14.34612,526.53722,6.16517,-1392.24622,-0.23068,-0.13382,-1392.25091,-0.22858,-0.13442,1922.418837246,-1248.28374,-0.18051,-0.10564
21987,22148,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,VOFXILPXLZJFNH-UHFFFAOYSA-N,-2.986,283.73221,-14.50667,526.66577,6.16623,-1392.24469,-0.23067,-0.13359,-1392.24962,-0.22795,-0.13369,1914.558071862,-3914.41796,-0.27732,-0.17446
21988,22149,c1cc(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VOYNVNDHOKRNEO-UHFFFAOYSA-N,-3.447,276.28937,-47.71597,513.25501,6.05617,-1248.28516,-0.18271,-0.10083,-1248.33264,-0.19162,-0.11555,1931.323779968,-1927.69666,-0.24025,-0.15175
21989,22150,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VOYQZWAPYSQLEV-UHFFFAOYSA-N,-1.082,290.83491,-13.3773,534.37402,6.22949,-1491.38834,-0.23403,-0.13758,-1491.39211,-0.23055,-0.13672,2077.633066275,-2667.61581,-0.26125,-0.16256
21990,22151,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,VQOWESYGBYQFBU-UHFFFAOYSA-N,-3.423,497.93438,-50.76266,807.47268,8.47075,-4537.84296,-0.29065,-0.20477,-4537.88889,-0.26927,-0.1726,6841.51372809,-2667.605,-0.26042,-0.16121
21991,22152,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,VQQJKVCGWKFISN-UHFFFAOYSA-N,-3.85,281.769,-51.53739,517.50809,6.09107,-1323.43395,-0.18298,-0.10726,-1323.48581,-0.19237,-0.11909,2085.038064727,-1094.81468,-0.22185,-0.12242
21992,22153,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(C(=O)O)c4C(=O)O,VSSOELVDHMWVHO-UHFFFAOYSA-N,-3.696,264.72971,-15.908,497.49253,5.92681,-1094.80977,-0.22289,-0.12184,-1094.81695,-0.22607,-0.1289,1512.520828508,-1173.12672,-0.18493,-0.10966
21993,22154,Oc1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,VUFXSDURVPJNNI-UHFFFAOYSA-N,-3.46,270.63175,-41.77538,503.98891,5.98012,-1173.13288,-0.19415,-0.10768,-1173.17125,-0.2008,-0.11906,1783.051157071,-1550.93614,-0.24378,-0.15791
21994,22155,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,VWTVJQXPKGURIW-UHFFFAOYSA-N,-3.145,478.175,-47.26367,788.72786,8.31691,-4537.81079,-0.28465,-0.18903,-4537.85465,-0.26362,-0.17058,6933.883612652,-1739.30501,-0.23638,-0.14372
21995,22156,c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,VXAPFAFRWCRTDF-UHFFFAOYSA-N,-3.59,284.12571,-44.5324,523.67547,6.14168,-1018.5578,-0.16621,-0.08825,-1018.59867,-0.17949,-0.11131,1637.34217809,-1739.30481,-0.23741,-0.14133
21996,22157,Nc1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,VXVRIWPKVBSFPA-UHFFFAOYSA-N,-3.251,382.17429,-44.47559,666.45667,7.31346,-2667.60185,-0.26045,-0.16194,-2667.64123,-0.2467,-0.14903,3448.541092159,-3914.42248,-0.27696,-0.17727
21997,22158,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WBCUKPRQZPOJMX-UHFFFAOYSA-N,-1.27,277.7773,-15.42081,518.69191,6.10079,-1293.10078,-0.22953,-0.13063,-1293.10743,-0.22908,-0.13337,1782.304831164,-963.25941,-0.16962,-0.08998
21998,22159,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,WCWCYDMWBRVCFR-UHFFFAOYSA-N,-3.044,300.97037,-49.02594,547.2105,6.33483,-1129.16109,-0.15177,-0.08651,-1129.20927,-0.16654,-0.10784,1925.585770397,-1248.28116,-0.18579,-0.10727
21999,22160,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4N,WEKFYXQYGYVENI-UHFFFAOYSA-N,-3.322,254.61162,-29.90563,476.41545,5.75383,-947.66583,-0.19389,-0.10414,-947.68999,-0.20232,-0.11907,1380.15655393,-1173.12628,-0.18594,-0.11161
22000,22161,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)c(F)c4,WETHYQRQXCZMHB-UHFFFAOYSA-N,-5.288,264.37286,-16.30027,498.24215,5.93296,-1094.80699,-0.22265,-0.12305,-1094.81423,-0.22502,-0.129,1504.162325039,-1550.91798,-0.23466,-0.14107
22001,22162,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,WFBXPWLMPZHUGF-UHFFFAOYSA-N,-3.398,265.05067,-34.17488,494.21502,5.89991,-1097.98441,-0.19409,-0.10722,-1098.01326,-0.20137,-0.11802,1652.867902444,-1129.16214,-0.15962,-0.0834
22002,22163,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,WHCVDENRPNXCPX-UHFFFAOYSA-N,-1.152,388.06273,-41.48259,649.41618,7.17361,-2667.60017,-0.26039,-0.16071,-2667.63607,-0.24539,-0.14755,3523.409307475,-1293.10275,-0.23244,-0.13212
22003,22164,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,WIIPZUHFBOFXGW-UHFFFAOYSA-N,-1.162,274.13519,-37.40795,507.74114,6.01092,-963.25779,-0.17038,-0.09286,-963.28962,-0.18119,-0.11362,1515.899640445,-1018.56359,-0.16615,-0.08618
22004,22165,Fc1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,WILDZWKMWRISMV-UHFFFAOYSA-N,-5.686,347.62961,-54.23157,603.11574,6.79363,-1550.92451,-0.24215,-0.1542,-1550.96929,-0.24206,-0.15284,2734.441892781,-963.25612,-0.17281,-0.09544
22005,22166,O=C(O)c(c1)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,WIMCQWHLYCFMPM-UHFFFAOYSA-N,-3.44,265.8865,-40.75863,497.30254,5.92525,-1097.97505,-0.19786,-0.11199,-1098.0116,-0.20423,-0.12254,1643.853790195,-1094.8086,-0.22463,-0.12432
22006,22167,c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,WIOJLDUHYMKCHI-UHFFFAOYSA-N,-3.485,347.36838,-54.36676,607.49774,6.8296,-1550.93686,-0.24305,-0.15438,-1550.9808,-0.24432,-0.15175,2683.613083996,-1173.12641,-0.18952,-0.11741
22007,22168,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,WJCHUZJWVMKZIT-UHFFFAOYSA-N,-2.617,263.99149,-31.74765,492.33248,5.88446,-907.95681,-0.17741,-0.0948,-907.98507,-0.18708,-0.11417,1368.808377293,-1022.81943,-0.19593,-0.10595
22008,22169,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,WJNLEOJIJURCJQ-UHFFFAOYSA-N,-3.112,274.15192,-33.76879,511.65389,6.04303,-963.2602,-0.1475,-0.09063,-963.28679,-0.15787,-0.11013,1528.207442792,-947.67242,-0.20332,-0.11251
22009,22170,Fc1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,WKEUGWZNWPLEOI-UHFFFAOYSA-N,-5.438,276.40747,-48.77472,513.87848,6.06128,-1248.2827,-0.18094,-0.10602,-1248.32963,-0.19256,-0.11896,1930.788033939,-3914.42212,-0.27705,-0.17877
22010,22171,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,WLPCAJJWVSRWEV-UHFFFAOYSA-N,-5.41,271.16942,-16.21102,502.96846,5.97175,-1193.95948,-0.22607,-0.12603,-1193.96743,-0.22708,-0.1307,1635.836895003,-1018.56219,-0.17151,-0.08947
22011,22172,c1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,WNBRBUMWXBXWQZ-UHFFFAOYSA-N,-3.433,436.45391,-52.31774,706.99183,7.64612,-3291.01251,-0.27216,-0.17184,-3291.06013,-0.25404,-0.15415,4447.827131376,-1293.09905,-0.2274,-0.12906
22012,22173,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)cc(F)c4F,WOGWSNWSIOXNQZ-UHFFFAOYSA-N,-5.295,357.69594,-31.21959,617.99843,6.91577,-2667.59191,-0.24525,-0.15427,-2667.61508,-0.23827,-0.15005,3653.38999733,-1550.91656,-0.23627,-0.14765
22013,22174,c1c(F)ccc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4,WOLSHELSIFFDDV-UHFFFAOYSA-N,-5.499,343.25145,-57.33987,597.90342,6.75086,-1550.91946,-0.23239,-0.13768,-1550.96707,-0.23845,-0.1428,2730.807674897,-2667.60173,-0.26066,-0.16212
22014,22175,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4O,WOVREAWMIYRFJN-UHFFFAOYSA-N,-3.064,276.10723,-45.67793,515.04122,6.07083,-1248.28948,-0.18384,-0.10953,-1248.33192,-0.19245,-0.11869,1928.236625731,-3914.41423,-0.28416,-0.18272
22015,22176,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,WOVVYRDSZZWOQE-UHFFFAOYSA-N,-1.082,266.07034,-42.39405,495.7453,5.91247,-1097.97285,-0.19539,-0.10873,-1098.01072,-0.20232,-0.1206,1643.486584701,-1097.97339,-0.18564,-0.10899
22016,22177,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,WPMAAFCRDGOFOA-UHFFFAOYSA-N,-3.128,342.76657,-56.22038,614.2747,6.88521,-1550.91973,-0.23552,-0.13834,-1550.96693,-0.23995,-0.14188,2594.957860727,-1022.82049,-0.20208,-0.11212
22017,22178,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,WSNNOORKFFAOKR-UHFFFAOYSA-N,-1.869,498.8327,-48.62915,797.36183,8.38777,-4537.8452,-0.29285,-0.19762,-4537.88907,-0.27049,-0.17399,6836.588756902,-1018.56021,-0.16873,-0.08947
22018,22179,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)S(=O)(=O)O,WTZHKGBQMODLID-UHFFFAOYSA-N,-1.892,276.21569,-46.26382,512.88596,6.05314,-1248.28206,-0.18443,-0.10169,-1248.32704,-0.1926,-0.11645,1935.217693663,-1094.80388,-0.22206,-0.12171
22019,22180,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,WUCXWJAOAPVYGR-UHFFFAOYSA-N,-5.187,260.23156,-34.74949,487.50575,5.84485,-1022.82341,-0.19403,-0.10709,-1022.8527,-0.20343,-0.11956,1506.898651579,-1018.56605,-0.17083,-0.0934
22020,22181,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,WUDGUSCHPFSCKR-UHFFFAOYSA-N,-3.17,255.1529,-31.85802,481.06096,5.79196,-947.66265,-0.20166,-0.10768,-947.68892,-0.20933,-0.12076,1385.752210668,-1248.27982,-0.18637,-0.10451
22021,22182,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4C(=O)O,WULYJDXZQMGLRZ-UHFFFAOYSA-N,-3.356,404.34313,-43.21299,690.85064,7.51366,-3291.00706,-0.26221,-0.16534,-3291.04377,-0.25172,-0.15528,4482.713433253,-2044.18906,-0.2461,-0.15069
22022,22183,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,WVJAEZRSXYQMRC-UHFFFAOYSA-N,-3.443,322.17426,-26.92491,573.47079,6.55034,-2044.18979,-0.239,-0.14275,-2044.21024,-0.23477,-0.14134,2667.768790403,-2044.19824,-0.24135,-0.1429
22023,22184,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,WVZNGWFLCXOXMF-UHFFFAOYSA-N,-3.441,271.05738,-45.74584,505.59399,5.99329,-1173.13074,-0.18193,-0.10775,-1173.17306,-0.19246,-0.11905,1777.487800129,-3291.03223,-0.27058,-0.16904
22024,22185,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WWNOMQRTPCPJOJ-UHFFFAOYSA-N,-1.15,273.94808,-36.21838,510.07045,6.03003,-963.26083,-0.16886,-0.09133,-963.29202,-0.18014,-0.11172,1516.312464468,-852.66006,-0.18263,-0.10201
22025,22186,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,WWPKNIJASYXCQI-UHFFFAOYSA-N,-3.211,265.50747,-37.73072,496.59157,5.91941,-1097.977,-0.19561,-0.10911,-1098.00986,-0.20235,-0.12015,1648.993555141,-2667.60603,-0.25609,-0.15559
22026,22187,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,WZJKTYAHRYFMCH-UHFFFAOYSA-N,-3.044,255.1866,-34.2287,478.26978,5.76905,-947.66445,-0.19217,-0.10209,-947.69356,-0.20212,-0.11778,1371.082774545,-1392.24614,-0.23068,-0.13384
22027,22188,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)c(O)cc(O)c4O,XBZHHAPHRBIBCF-UHFFFAOYSA-N,-3.022,265.86329,-40.90011,497.12921,5.92383,-1097.97509,-0.18297,-0.10573,-1098.01188,-0.19141,-0.11762,1647.266625191,-1392.2446,-0.23067,-0.1336
22028,22189,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)ccc4,XDOQDRZKXWKKKR-UHFFFAOYSA-N,-3.486,270.78792,-16.19185,501.49468,5.95965,-1193.95308,-0.23063,-0.12791,-1193.96123,-0.23106,-0.13194,1639.947633786,-1248.28485,-0.18271,-0.10082
22029,22190,c1c(N)c(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(N)c4N,XEPGBKCJEAXUAI-UHFFFAOYSA-N,-3.457,272.92677,-32.46846,507.24034,6.00681,-963.25775,-0.15783,-0.0998,-963.2858,-0.1678,-0.1169,1525.062250917,-1491.38826,-0.23395,-0.13754
22030,22191,Fc1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,XIFBEUULHWNSCE-UHFFFAOYSA-N,-5.407,405.211,-38.96661,684.34413,7.46026,-3291.00586,-0.26585,-0.17176,-3291.03944,-0.25029,-0.15562,4573.593936858,-4537.84328,-0.29071,-0.19334
22031,22192,c1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)cc(N)c(N)c4N,XIZHKKYSZFZBRN-UHFFFAOYSA-N,-3.175,250.11828,-17.45177,470.49224,5.70522,-798.50249,-0.12532,-0.04134,-798.51707,-0.12998,-0.04667,1175.943621967,-1323.43393,-0.18299,-0.10724
22032,22193,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,XJYWAQIWNNICLJ-UHFFFAOYSA-N,-3.192,419.18501,-48.02201,702.25804,7.60727,-3292.19317,-0.18662,-0.12273,-3292.2441,-0.16578,-0.1079,4490.121073245,-1094.80968,-0.22289,-0.12182
22033,22194,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4F,XKTLEBZMPXPBPP-UHFFFAOYSA-N,-5.166,445.02113,-45.41692,718.58072,7.74123,-3915.58784,-0.19012,-0.14288,-3915.63536,-0.17362,-0.1348,5896.124890237,-1173.13164,-0.19415,-0.10773
22034,22195,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)ccc4O,XLZJKRQEVRQDNW-UHFFFAOYSA-N,-3.165,290.46965,-15.98599,529.10921,6.18628,-1393.39566,-0.14995,-0.05927,-1393.40929,-0.14052,-0.05362,1954.631661291,-4537.81066,-0.28467,-0.18905
22035,22196,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,XMWDYYDSWHEEHG-UHFFFAOYSA-N,-3.798,286.63914,-39.70623,527.01811,6.16912,-1019.70353,-0.12533,-0.03387,-1019.74415,-0.1381,-0.03502,1682.052088398,-1018.55778,-0.16621,-0.08827
22036,22197,c1ccc(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,XOZUQZDZYYEKJM-UHFFFAOYSA-N,-3.749,283.53689,-16.37221,519.77445,6.10967,-1294.24786,-0.14548,-0.0578,-1294.26195,-0.13797,-0.05371,1809.017818514,-2667.60189,-0.26045,-0.16196
22037,22198,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,XQALRWCCOAPVAU-UHFFFAOYSA-N,-1.15,277.66357,-46.78996,507.01352,6.00494,-1174.26337,-0.12221,-0.04684,-1174.31319,-0.12539,-0.03729,1824.541211541,-1293.1007,-0.22953,-0.13061
22038,22199,c1c(N)c(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4,XRPBZTKYGRFBON-UHFFFAOYSA-N,-3.249,287.29515,-37.84501,526.52492,6.16507,-1019.70207,-0.12213,-0.03451,-1019.74266,-0.13358,-0.03237,1684.228942953,-1129.16113,-0.15175,-0.08655
22039,22200,c1c(F)c(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,XSOUSAMUIMBBNU-UHFFFAOYSA-N,-5.407,279.30726,-35.68173,515.52573,6.0748,-964.39929,-0.10915,-0.0314,-964.43651,-0.11979,-0.04112,1521.471504808,-947.66577,-0.1939,-0.10412
22040,22201,O=C(O)c1c(C(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(cc4)C(=O)O,XTUIZKHLIHOPPW-UHFFFAOYSA-N,-3.403,270.37626,-16.36695,499.59994,5.9441,-1095.95194,-0.13886,-0.04961,-1095.96548,-0.13656,-0.04927,1554.010155175,-1094.80694,-0.22265,-0.12307
22041,22202,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,XTXRCURZXARXPK-UHFFFAOYSA-N,-1.878,261.0113,-29.12055,485.17331,5.82571,-948.80673,-0.12508,-0.04584,-948.83537,-0.1281,-0.04445,1422.558141017,-1097.98438,-0.19407,-0.10725
22042,22203,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XUCBTUSDHYGFRP-UHFFFAOYSA-N,-1.082,260.19641,-24.26422,485.58934,5.82912,-853.80126,-0.11972,-0.03777,-853.82472,-0.12705,-0.04526,1285.536260409,-2667.60015,-0.26037,-0.16072
22043,22204,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)ccc(c4)O,XUDCMUOBAUBXQQ-UHFFFAOYSA-N,-3.464,279.24224,-37.8437,515.02701,6.07071,-964.40358,-0.12269,-0.03572,-964.44277,-0.13653,-0.04579,1532.871954861,-963.25774,-0.1704,-0.09283
22044,22205,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4O,XUHPNRKBEOJODO-UHFFFAOYSA-N,-3.808,264.14103,-17.79846,491.22586,5.87538,-996.80743,-0.13384,-0.05109,-996.82283,-0.13317,-0.0519,1410.96689832,-1550.92449,-0.24206,-0.15419
22045,22206,Nc1c(N)ccc(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)cc4,XUQVDTXBBGUHDC-UHFFFAOYSA-N,-3.09,346.44784,-57.14329,603.03246,6.79295,-1552.10352,-0.16419,-0.11706,-1552.15425,-0.16171,-0.11922,2766.429958382,-1097.97502,-0.19786,-0.11198
22046,22207,c1ccc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,XUTKFVOYCVPQGT-UHFFFAOYSA-N,-4.941,263.68647,-17.33171,489.37612,5.8602,-996.80042,-0.1335,-0.04802,-996.81527,-0.13311,-0.04953,1419.792048962,-1550.93685,-0.24308,-0.15436
22047,22208,c1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)ccc(N)c4N,XUWHSBONWWGCTC-UHFFFAOYSA-N,-3.088,287.58691,-38.61472,525.57686,6.15729,-1019.7027,-0.11715,-0.03268,-1019.74379,-0.13046,-0.04054,1665.126866707,-907.95682,-0.1774,-0.09484
22048,22209,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,XWWOGIYTBXVESZ-UHFFFAOYSA-N,-3.132,409.79428,-49.89699,697.85631,7.57115,-3292.17482,-0.18444,-0.12968,-3292.22706,-0.16259,-0.1154,4520.735933511,-963.26014,-0.14751,-0.09059
22049,22210,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,XXAHMYNAIILCJB-UHFFFAOYSA-N,-2.621,277.40183,-16.88696,510.71518,6.03532,-1195.1063,-0.14264,-0.05491,-1195.12054,-0.13752,-0.05235,1672.089034354,-1248.28234,-0.18095,-0.10608
22050,22211,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,XYRQTOVIELMPME-UHFFFAOYSA-N,-2.546,328.06469,-50.58348,586.97792,6.66119,-1363.70315,-0.15212,-0.09939,-1363.75014,-0.14718,-0.10275,2231.544102264,-1193.95939,-0.22607,-0.12601
22051,22212,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,YAKKZBFGEBPAOD-UHFFFAOYSA-N,-1.257,306.34495,-47.15301,555.67575,6.4043,-1130.29801,-0.12202,-0.03795,-1130.34864,-0.13438,-0.03632,1976.528569409,-3291.01207,-0.27218,-0.17187
22052,22213,c1cccc(c12)nc(o2)-c(n3)oc(c34)cccc4N,YDEBLMBGOCINHA-UHFFFAOYSA-N,-4.069,345.81288,-56.90828,610.7949,6.85666,-1552.10663,-0.16524,-0.1168,-1552.15923,-0.16189,-0.11812,2710.879444063,-2667.59198,-0.24525,-0.15429
22053,22214,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,YDLBNBCSEIZEPJ-UHFFFAOYSA-N,-1.786,385.14278,-44.69538,655.32293,7.22209,-2668.77096,-0.16931,-0.11314,-2668.81602,-0.15875,-0.10741,3564.259507072,-1550.91952,-0.23236,-0.1377
22054,22215,Fc1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4,YEAHBFHRACTESE-UHFFFAOYSA-N,-5.686,321.92935,-49.90506,573.31543,6.54907,-1363.6973,-0.15737,-0.10807,-1363.74574,-0.15346,-0.10882,2261.057989002,-1248.289,-0.18382,-0.10951
22055,22216,c1c(F)c(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,YEIYYNGTCJDBOZ-UHFFFAOYSA-N,-5.34,489.06992,-53.5911,785.54595,8.2908,-4539.0123,-0.20424,-0.14692,-4539.06944,-0.17904,-0.12876,6880.850931098,-1097.97283,-0.19536,-0.10883
22056,22217,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4O,YEMVPLUKSOINEA-UHFFFAOYSA-N,-3.129,283.8955,-16.47923,520.54151,6.11597,-1294.24969,-0.14672,-0.05648,-1294.26373,-0.13973,-0.05265,1818.403940724,-1550.91977,-0.23549,-0.13832
22057,22218,Fc1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)c(F)c4F,YFUBGOQGRUVXKW-UHFFFAOYSA-N,-5.429,298.56775,-46.57363,544.23876,6.31044,-1075.00103,-0.11812,-0.03424,-1075.05097,-0.13166,-0.03183,1817.439992399,-4537.84502,-0.2928,-0.19755
22058,22219,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,YGMHADBECVPUIX-UHFFFAOYSA-N,-0.823,273.98131,-24.58076,508.64872,6.01836,-986.91334,-0.13647,-0.08149,-986.93401,-0.14044,-0.08987,1524.881551447,-1248.28165,-0.18446,-0.10174
22059,22220,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)cc(O)c4O,YJCPBGHIGUKXOR-UHFFFAOYSA-N,-2.86,341.38013,-54.77755,593.0453,6.71099,-1552.09729,-0.16853,-0.12655,-1552.15047,-0.16148,-0.1223,2737.857251872,-1022.82338,-0.194,-0.10709
22060,22221,c1c(F)cc(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)ccc4,YJZXCNYSMNRFAO-UHFFFAOYSA-N,-5.02,456.07177,-54.53107,753.06745,8.02426,-3915.59519,-0.19609,-0.14024,-3915.65321,-0.17134,-0.12385,5597.39314442,-947.66263,-0.20167,-0.10775
22061,22222,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,YLYQTVWULBIDEE-UHFFFAOYSA-N,-3.043,413.64896,-83.93486,709.74931,7.66875,-2117.26428,-0.17569,-0.12756,-2117.34752,-0.17083,-0.12717,4248.987815583,-3291.00651,-0.26225,-0.16538
22062,22223,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,YMRATMYDZLMWSL-UHFFFAOYSA-N,-0.802,267.23625,-38.73544,495.22271,5.90818,-1023.95811,-0.12233,-0.0406,-1023.99806,-0.12732,-0.04635,1546.051134277,-2044.18953,-0.23896,-0.14274
22063,22224,Nc1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,YMRZDDJZNRHJRD-UHFFFAOYSA-N,-3.057,283.92916,-16.44964,521.80096,6.1263,-1294.25403,-0.14569,-0.05791,-1294.26807,-0.13815,-0.05369,1804.094746035,-1173.12961,-0.18191,-0.10777
22064,22225,O=S(=O)(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YNQURUDXRQVFRF-UHFFFAOYSA-N,-1.857,508.38245,-50.58354,812.24031,8.50987,-5162.41155,-0.21053,-0.16041,-5162.46404,-0.1845,-0.14123,8273.356832209,-963.26081,-0.16885,-0.09129
22065,22226,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4F,YQHVRYVXRWLIHI-UHFFFAOYSA-N,-5.403,464.10362,-56.30066,767.42476,8.14208,-3915.61382,-0.19574,-0.1402,-3915.67203,-0.17477,-0.1249,5589.691220536,-1097.97698,-0.1956,-0.10911
22066,22227,Nc1cc(N)c(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)c(N)c(c4)N,YQPSJTDGKFHZQU-UHFFFAOYSA-N,-3.337,279.27376,-34.76384,512.12506,6.04689,-964.40335,-0.12787,-0.03182,-964.43978,-0.1388,-0.03487,1562.523421689,-947.66443,-0.19217,-0.10209
22067,22228,c1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,YTRWNNAVLDVLBP-UHFFFAOYSA-N,-3.842,418.37035,-49.2445,715.62174,7.71695,-3292.19431,-0.18525,-0.12387,-3292.24525,-0.1644,-0.10891,4449.793054345,-1097.97509,-0.18295,-0.10577
22068,22229,c1cc(F)cc(c12)nc(o2)-c(n3)oc(c34)c(F)c(F)cc4,YVZCPTQGVATFSJ-UHFFFAOYSA-N,-5.067,322.2976,-49.95406,568.49988,6.50955,-1363.69501,-0.15503,-0.10666,-1363.74303,-0.15336,-0.10998,2302.63861255,-1193.953,-0.23065,-0.12793
22069,22230,c1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cccc4O,YWWMCMHMGHRSNU-UHFFFAOYSA-N,-3.453,278.02315,-47.7426,508.66921,6.01853,-1174.26393,-0.12366,-0.03926,-1174.31503,-0.12864,-0.03708,1833.229455295,-963.25774,-0.15786,-0.09977
22070,22231,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4,ZAGCIEBLYKSXKE-UHFFFAOYSA-N,-1.984,264.07261,-18.20223,490.92756,5.87293,-996.80856,-0.13494,-0.04969,-996.82437,-0.13433,-0.0506,1411.056758823,-3291.00529,-0.2659,-0.17179
22071,22232,Nc1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,ZAKOGNMEPJKZMR-UHFFFAOYSA-N,-3.319,277.58528,-47.74559,510.93998,6.03717,-1174.26725,-0.11927,-0.03808,-1174.3182,-0.1252,-0.04401,1808.124531236,-798.50254,-0.12529,-0.04133
22072,22233,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ZAUMANNLULEDDV-UHFFFAOYSA-N,-3.473,271.94729,-40.9456,498.31811,5.93358,-1099.11188,-0.125,-0.04808,-1099.15472,-0.1262,-0.03721,1681.625152106,-3292.19321,-0.18668,-0.12272
22073,22234,Oc1cc(O)cc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,ZBAAWPNUUAEKNT-UHFFFAOYSA-N,-3.499,277.67226,-34.0123,513.01089,6.05416,-964.40612,-0.12802,-0.0327,-964.4406,-0.13992,-0.03522,1550.906366208,-3915.58709,-0.1901,-0.14285
22074,22235,O=C(O)c1ccc(C(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)cc(c4)C(=O)O,ZBLRUYDYABMUDZ-UHFFFAOYSA-N,-3.357,270.15109,-31.24765,499.75496,5.94537,-909.10123,-0.11623,-0.03451,-909.1323,-0.12473,-0.04338,1416.631035283,-1393.39558,-0.14997,-0.05929
22075,22236,c1cc(N)cc(c12)nc(o2)-c(n3)oc(c34)cc(N)cc4,ZCMKOZPPFBTSIL-UHFFFAOYSA-N,-3.339,272.52393,-42.7516,503.86287,5.97909,-1099.11093,-0.1196,-0.04445,-1099.15607,-0.12498,-0.04594,1677.203215354,-1019.70323,-0.12528,-0.03387
22076,22237,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)ccc4N,ZCPLNPYTZNQZPZ-UHFFFAOYSA-N,-3.378,287.79984,-49.50496,526.55203,6.16529,-1324.57538,-0.11404,-0.04787,-1324.62943,-0.12166,-0.04603,2107.890827723,-1294.2476,-0.14549,-0.05781
22077,22238,Oc1c(O)c(O)cc(c12)nc(o2)-c(n3)oc(c34)c(O)cc(O)c4O,ZDMABJPVXLARHJ-UHFFFAOYSA-N,-3.116,370.50171,-62.99537,645.7839,7.1438,-1740.51294,-0.17095,-0.12267,-1740.57068,-0.16824,-0.12375,3184.485373889,-1174.26342,-0.12219,-0.0469
22078,22239,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)cc(F)cc4F,ZDVWOFXKBLWLRD-UHFFFAOYSA-N,-5.319,338.04698,-35.26666,600.8605,6.77513,-2045.35472,-0.15834,-0.09245,-2045.38939,-0.15071,-0.08787,2629.622787002,-1019.70152,-0.12214,-0.03453
22079,22240,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZEOBQGIYJVJRNC-UHFFFAOYSA-N,-1.035,367.82227,-70.75248,642.16775,7.11413,-1740.47352,-0.16999,-0.12095,-1740.54306,-0.15801,-0.11866,3139.493294049,-964.39896,-0.10911,-0.03141
22080,22241,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cccc4,ZFHVKFKZNGAWAZ-UHFFFAOYSA-N,-1.664,287.2153,-40.79084,525.509,6.15673,-1019.70126,-0.12171,-0.03556,-1019.7435,-0.13539,-0.04555,1667.759456441,-1095.95192,-0.13879,-0.04963
22081,22242,O=C(O)c1cccc(c12)nc(o2)-c(n3)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZFNKEQCOGNNIFE-UHFFFAOYSA-N,-3.479,452.80185,-51.07287,744.13553,7.95095,-3915.61512,-0.19605,-0.13845,-3915.66732,-0.17437,-0.12182,5679.779731303,-948.80678,-0.12505,-0.04586
22082,22243,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(O)c4O,ZFVQUBZTBYAWIE-UHFFFAOYSA-N,-3.111,287.07198,-33.02849,524.59277,6.14921,-1019.69848,-0.12514,-0.04028,-1019.73378,-0.13464,-0.04733,1695.385073654,-853.80133,-0.11964,-0.03779
22083,22244,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)c(O)cc(c4)O,ZGNYCSDWKPJAFF-UHFFFAOYSA-N,-3.489,321.72426,-50.66945,572.48448,6.54225,-1363.6807,-0.14776,-0.09757,-1363.72993,-0.14526,-0.10381,2331.359375783,-964.40343,-0.12271,-0.03571
22084,22245,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(C(=O)O)c(c4)C(=O)O,ZHMJZPVQNYMUMB-UHFFFAOYSA-N,-3.228,297.90254,-31.2266,544.30666,6.311,-1175.32343,-0.14545,-0.09283,-1175.34922,-0.14829,-0.09849,1898.010414735,-996.80745,-0.13381,-0.05107
22085,22246,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZISOQLMYDUJTMX-UHFFFAOYSA-N,-0.823,343.37373,-43.20205,615.31349,6.89374,-2045.34781,-0.15853,-0.08605,-2045.39214,-0.14531,-0.08042,2484.414216044,-1552.10387,-0.16421,-0.11705
22086,22247,Oc1c(O)c(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)c(O)c(O)cc4,ZLJHUHXPVGMVPZ-UHFFFAOYSA-N,-3.151,319.62145,-44.30325,577.61958,6.58439,-1363.71265,-0.15773,-0.11607,-1363.75412,-0.15565,-0.11616,2257.70394251,-996.80042,-0.13342,-0.04805
22087,22248,c1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,ZMASLJYNTMIKDG-UHFFFAOYSA-N,-3.784,278.64074,-34.20325,513.82145,6.06082,-964.40132,-0.1166,-0.03496,-964.43829,-0.12948,-0.04509,1523.829723613,-1019.7023,-0.11719,-0.03269
22088,22249,Oc1cccc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,ZMCYJVIFTJUEQO-UHFFFAOYSA-N,-3.959,296.1488,-39.81815,537.6853,6.25666,-1075.00235,-0.11852,-0.03498,-1075.04746,-0.13171,-0.03361,1813.866813319,-3292.17489,-0.1844,-0.12971
22089,22250,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(o2)-c(n3)oc(c34)cc(cc4)S(=O)(=O)O,ZMSWDCATISPOSN-UHFFFAOYSA-N,-1.259,266.60417,-34.69128,493.45409,5.89366,-1023.96305,-0.12335,-0.0398,-1023.99855,-0.12865,-0.03613,1553.451002489,-1195.10601,-0.14269,-0.05489
22090,22251,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4,ZMVNTUDFVNGPQJ-UHFFFAOYSA-N,-2.624,301.93044,-40.48486,551.15561,6.36721,-1175.30936,-0.14957,-0.08647,-1175.34814,-0.14672,-0.09182,1816.68920608,-1363.70319,-0.15212,-0.09943
22091,22252,Oc1cc(O)c(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)c(c4)O,ZRAPMXYAINEFNC-UHFFFAOYSA-N,-3.016,387.76755,-46.19178,647.27592,7.15605,-2668.76275,-0.17335,-0.1159,-2668.8108,-0.15942,-0.10683,3573.327499723,-1130.29765,-0.122,-0.03798
22092,22253,c1ccc(N)c(c12)nc(o2)-c(n3)oc(c34)c(N)cc(c4)N,ZSHKYBIEWXUMMC-UHFFFAOYSA-N,-3.327,476.13445,-54.65163,777.85546,8.22769,-4538.99939,-0.20049,-0.14124,-4539.05584,-0.17432,-0.12288,6826.749773356,-1552.10704,-0.16524,-0.11678
22093,22254,Oc1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)ccc(O)c4O,ZWADQOSJZKUKGE-UHFFFAOYSA-N,-3.382,279.39368,-35.21348,513.50636,6.05823,-964.40206,-0.12396,-0.03676,-964.4399,-0.13579,-0.0447,1545.476505508,-2668.77073,-0.1695,-0.11314
22094,22255,c1c(O)ccc(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,ZWRZTYCYRCQNBS-UHFFFAOYSA-N,-3.835,372.38056,-38.74496,649.54697,7.17469,-2668.78196,-0.17347,-0.11381,-2668.82114,-0.15688,-0.10341,3468.29717729,-1363.69732,-0.15734,-0.108
22095,22256,Oc1c(O)cc(O)c(c12)nc(o2)-c(n3)oc(c34)cc(O)cc4,ZWYIFURSAZERQZ-UHFFFAOYSA-N,-3.479,390.56127,-79.06882,665.88522,7.30877,-1928.86564,-0.17662,-0.13253,-1928.94381,-0.16808,-0.1281,3745.313189698,-4539.01143,-0.20415,-0.14696
22096,22257,c1cc(F)c(F)c(c12)nc(o2)-c(n3)oc(c34)ccc(F)c4F,ZXKSWGMHGTXIFL-UHFFFAOYSA-N,-5.409,416.19278,-46.53548,716.15699,7.72134,-3292.20373,-0.18464,-0.12228,-3292.25088,-0.16652,-0.1087,4456.637859795,-1294.24931,-0.14674,-0.05652
22097,22258,c1cccc(c12)nc(o2)-c(n3)oc(c34)c(N)cc(N)c4N,ZYKGGBHDZXBBQD-UHFFFAOYSA-N,-3.197,272.02634,-43.95624,504.76721,5.98651,-1099.11603,-0.11626,-0.03934,-1099.16179,-0.1226,-0.04577,1651.167721742,-1075.00023,-0.11811,-0.03423
22098,22259,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(o2)-c(n3)oc(c34)cccc4S(=O)(=O)O,ZZAASIWVAUGPME-UHFFFAOYSA-N,-1.162,290.40442,-16.35161,529.69938,6.19112,-1393.39674,-0.15099,-0.06027,-1393.4108,-0.14156,-0.05418,1954.749936152,-986.91338,-0.13651,-0.08138
22099,22260,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,MLGAFBXBWNPHSY-BUHFOSPRSA-N,-3.848,287.06339,-35.66628,526.29952,6.16322,-1019.70311,-0.12122,-0.03496,-1019.74281,-0.13323,-0.03499,1684.392183979,-1552.09761,-0.16843,-0.12662
22100,22261,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,AAPGDCULFBFSQF-BUHFOSPRSA-N,-1.211,421.71403,-51.73175,703.94808,7.62114,-3292.19165,-0.18547,-0.12093,-3292.24657,-0.16501,-0.10612,4489.043448524,-3915.59464,-0.19604,-0.14037
22101,22262,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AAUSNDUPDDHOLD-BUHFOSPRSA-N,-0.608,272.36946,-42.79695,502.28878,5.96617,-1099.11458,-0.12277,-0.03827,-1099.15983,-0.12848,-0.04457,1676.888450463,-2117.26497,-0.17573,-0.12762
22102,22263,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4F,ACBGRCNNLXCAOM-BUHFOSPRSA-N,-5.203,393.88949,-73.89508,672.82156,7.36569,-1928.88565,-0.17103,-0.12873,-1928.95298,-0.16854,-0.12967,3771.933552926,-1023.95792,-0.12225,-0.04066
22103,22264,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,ACPZKDKUMBFYIY-BUHFOSPRSA-N,-3.765,296.6426,-40.70877,540.58174,6.28043,-1075.00034,-0.12282,-0.03858,-1075.0441,-0.13392,-0.03593,1834.684854315,-1294.25366,-0.14569,-0.05795
22104,22265,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,ACXWILZUVGLFSQ-BUHFOSPRSA-N,-5.287,452.06641,-53.10367,766.86275,8.13747,-3915.60616,-0.19414,-0.1388,-3915.66046,-0.17226,-0.12413,5565.987084712,-5162.41136,-0.21045,-0.16037
22105,22266,Oc1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,AFBVNVQQKUQZDI-BUHFOSPRSA-N,-2.982,278.1063,-34.53316,512.21283,6.04761,-964.40445,-0.1218,-0.03341,-964.44023,-0.13413,-0.04072,1537.531984288,-3915.61334,-0.19567,-0.14014
22106,22267,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,AFDOKGWNWRIYJY-BUHFOSPRSA-N,-3.765,276.92166,-16.43291,508.97288,6.02102,-1195.10083,-0.14211,-0.05406,-1195.11479,-0.13731,-0.05201,1679.638635221,-964.40313,-0.12784,-0.03183
22107,22268,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,AGVBDDHLCCUOKA-BUHFOSPRSA-N,-3.482,393.81958,-70.22079,673.75803,7.37338,-1928.90031,-0.17575,-0.1345,-1928.96578,-0.17161,-0.13342,3721.194209799,-3292.19432,-0.18532,-0.12384
22108,22269,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,AHAMCJKOJPLJAU-BUHFOSPRSA-N,-1.251,261.61389,-33.64747,488.43349,5.85246,-948.80882,-0.12149,-0.04162,-948.8428,-0.12721,-0.04788,1399.117186437,-1363.695,-0.15504,-0.10675
22109,22270,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,AHCNUDADVNWLMO-BUHFOSPRSA-N,-4.929,306.87353,-51.27296,555.37315,6.40182,-1130.29952,-0.12282,-0.03339,-1130.35414,-0.13707,-0.03376,1969.040392404,-1174.26393,-0.12365,-0.0393
22110,22271,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,AHGLOYBLBHLNDS-BUHFOSPRSA-N,-3.718,289.80768,-15.01354,528.00874,6.17725,-1393.39212,-0.15061,-0.067,-1393.40444,-0.14155,-0.06501,1961.410633353,-996.80858,-0.13491,-0.04969
22111,22272,c1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,AJHWNZFIBAPARB-BUHFOSPRSA-N,-3.946,324.28276,-42.23145,578.04775,6.58791,-1363.72169,-0.15464,-0.11049,-1363.75619,-0.15579,-0.11597,2319.063119019,-1174.26729,-0.1193,-0.0381
22112,22273,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,AJUPZAXQKGRBBP-BUHFOSPRSA-N,-3.552,277.66932,-47.92031,510.94416,6.0372,-1174.26675,-0.11725,-0.04544,-1174.31806,-0.12331,-0.04036,1809.876096103,-1099.11171,-0.12498,-0.04813
22113,22274,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,AKEBHBSTBCMRKA-BUHFOSPRSA-N,-4.808,277.04863,-16.82794,512.46181,6.04966,-1195.10431,-0.14126,-0.05766,-1195.11865,-0.13565,-0.05452,1663.465586268,-964.40553,-0.12809,-0.03272
22114,22275,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,AKXHQHHKYPZGJV-BUHFOSPRSA-N,-3.669,283.4072,-52.38107,515.78226,6.07691,-1249.41513,-0.11946,-0.04493,-1249.47172,-0.12451,-0.03829,1970.637865793,-909.10091,-0.11626,-0.0345
22115,22276,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,ALSSUYUPJPNUAQ-BUHFOSPRSA-N,-4.881,278.01817,-49.2522,509.10728,6.02213,-1174.26506,-0.12315,-0.04625,-1174.31806,-0.12691,-0.03713,1819.545285712,-1099.11086,-0.11957,-0.0445
22116,22277,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,ALUISPHIKIBOIJ-BUHFOSPRSA-N,-3.691,365.94835,-62.63625,640.53095,7.10069,-1740.50034,-0.17514,-0.13268,-1740.55856,-0.16714,-0.12799,3151.091119664,-1324.57545,-0.114,-0.04793
22117,22278,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ANZSVSQGJIRMFS-BUHFOSPRSA-N,-1.075,287.66214,-39.2512,528.97938,6.18521,-1019.7041,-0.12248,-0.03175,-1019.74739,-0.13682,-0.03295,1673.645649814,-1740.51346,-0.17083,-0.12272
22118,22279,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,AOFULVQQZOHJLJ-BUHFOSPRSA-N,-5.183,278.4756,-33.96991,509.54814,6.02574,-964.40289,-0.12835,-0.03994,-964.43725,-0.1388,-0.04749,1558.113794515,-2045.35457,-0.15841,-0.09237
22119,22280,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,AONMUZUPCSURET-BUHFOSPRSA-N,-3.724,296.83514,-44.77406,541.97207,6.29184,-1075.00331,-0.12399,-0.03413,-1075.0503,-0.13774,-0.03355,1821.895720573,-1740.47417,-0.17004,-0.12097
22120,22281,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,AOSRIXPDEOKYQT-BUHFOSPRSA-N,-3.952,327.90743,-49.93037,586.90029,6.66056,-1363.70532,-0.15315,-0.101,-1363.75216,-0.14949,-0.10353,2231.09950647,-1019.70094,-0.12172,-0.03554
22121,22282,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,APACXEXVOIQOLS-BUHFOSPRSA-N,-3.683,343.47386,-57.24592,604.43087,6.80443,-1552.08029,-0.15807,-0.11334,-1552.13595,-0.15805,-0.1182,2830.195553437,-3915.61455,-0.19606,-0.13833
22122,22283,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,AQVABNIIYULJGN-BUHFOSPRSA-N,-1.251,305.62641,-45.36285,550.77112,6.36405,-1130.30122,-0.11504,-0.03209,-1130.35168,-0.1289,-0.03206,1949.473348825,-1019.69823,-0.12514,-0.04028
22123,22284,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,AQZJZIVIRUVQHQ-BUHFOSPRSA-N,-3.724,270.9307,-17.00187,502.8183,5.97051,-1095.96306,-0.13737,-0.05438,-1095.97738,-0.13404,-0.05312,1528.400468238,-1363.68076,-0.14785,-0.09757
22124,22285,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ARJMTHNQCNNQTG-BUHFOSPRSA-N,-0.769,438.11866,-94.27664,736.9902,7.89231,-2305.65121,-0.17828,-0.13436,-2305.74061,-0.17448,-0.1338,4851.443292895,-1175.32346,-0.14543,-0.09284
22125,22286,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,AROGZJPNKWVBRN-BUHFOSPRSA-N,-5.15,288.35915,-40.54476,530.03644,6.19389,-1019.69728,-0.10443,-0.0288,-1019.7396,-0.11606,-0.03871,1647.733580946,-2045.3473,-0.15853,-0.08605
22126,22287,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,ARYGWMVZQICHAK-BUHFOSPRSA-N,-4.038,489.84103,-54.50347,780.92992,8.25292,-4538.99689,-0.20062,-0.14642,-4539.05404,-0.17936,-0.13358,7053.059666716,-1363.71273,-0.15769,-0.11613
22127,22288,c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,ASJPOQSYDJNEGF-BUHFOSPRSA-N,-3.965,282.4095,-48.10997,518.48137,6.09906,-1249.42334,-0.11608,-0.04526,-1249.47491,-0.12229,-0.04067,1951.933988037,-964.40098,-0.11663,-0.03498
22128,22289,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,ASTJTADRIMWOJW-BUHFOSPRSA-N,-3.479,300.22653,-35.42179,539.87895,6.27466,-1175.31136,-0.14457,-0.09105,-1175.34335,-0.14546,-0.09786,1910.791433678,-1075.00192,-0.11854,-0.03496
22129,22290,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ASUPBCIBGLIQPA-BUHFOSPRSA-N,-0.828,274.16781,-29.69606,501.85727,5.96263,-986.89617,-0.14524,-0.08593,-986.92426,-0.13996,-0.09479,1527.232488483,-1023.96295,-0.12333,-0.03982
22130,22291,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ATIBMZIALXGFHH-BUHFOSPRSA-N,-2.275,306.22263,-46.63337,553.02258,6.38253,-1130.30044,-0.11788,-0.03299,-1130.35258,-0.13168,-0.03295,1959.843568729,-1175.30942,-0.1496,-0.08647
22131,22292,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,ATIVWULREYGSJL-BUHFOSPRSA-N,-3.626,298.22349,-46.33882,542.15395,6.29333,-1075.00187,-0.11938,-0.03125,-1075.05237,-0.13333,-0.03162,1818.506190814,-2668.76244,-0.17351,-0.11589
22132,22293,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,AVNKPEVZUGLVFK-BUHFOSPRSA-N,-5.29,277.57415,-46.2503,507.18912,6.00638,-1174.26552,-0.12371,-0.04467,-1174.31495,-0.12714,-0.0369,1824.721825721,-4538.99863,-0.20044,-0.14124
22133,22294,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AZMNZOSTXYVDEW-BUHFOSPRSA-N,-0.797,296.3635,-14.63735,538.59161,6.2641,-1492.53805,-0.15359,-0.06907,-1492.55008,-0.14222,-0.06516,2100.903210347,-964.40155,-0.12398,-0.03667
22134,22295,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BBGNJWRZVGYACG-BUHFOSPRSA-N,-0.802,255.81863,-24.31704,477.50966,5.76281,-873.65611,-0.1221,-0.03672,-873.67862,-0.12877,-0.04421,1299.28761342,-2668.78168,-0.17345,-0.11387
22135,22296,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,BCRVTVRQERXZKX-BUHFOSPRSA-N,-3.536,267.06178,-40.0662,494.838,5.90502,-1023.96308,-0.12506,-0.04051,-1024.00498,-0.12913,-0.04523,1533.53311634,-1928.8663,-0.17685,-0.1326
22136,22297,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,BETDOTQQKAUGGG-BUHFOSPRSA-N,-1.032,278.28466,-35.08501,513.31243,6.05664,-964.40363,-0.12348,-0.03636,-964.43972,-0.13623,-0.0456,1536.900327812,-3292.20377,-0.18476,-0.12224
22137,22298,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,BFORYAKEIRNUSA-BUHFOSPRSA-N,-3.678,409.18307,-42.43278,679.27888,7.41869,-3292.17928,-0.18476,-0.13289,-3292.2228,-0.16527,-0.12192,4651.694525682,-1099.11596,-0.11628,-0.03932
22138,22299,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,BFWKUCJFFUKYMF-BUHFOSPRSA-N,-3.153,269.20071,-30.41007,500.28343,5.94971,-909.10414,-0.12626,-0.03776,-909.13474,-0.13765,-0.04574,1413.263749787,-1393.39665,-0.15104,-0.06028
22139,22300,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,BGBIDOHJDZZXRL-BUHFOSPRSA-N,-4.808,288.77358,-40.26735,531.36145,6.20476,-1019.70217,-0.12372,-0.03139,-1019.74715,-0.13751,-0.03368,1684.006826325,-1019.7029,-0.12124,-0.03497
22140,22301,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,BGEKHAHFDPKZSR-BUHFOSPRSA-N,-3.052,345.70668,-57.00848,609.45633,6.84567,-1552.10814,-0.16673,-0.11867,-1552.16103,-0.16348,-0.11968,2711.304541286,-3292.19171,-0.18548,-0.12092
22141,22302,Oc1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,BGOMBXURUOMLQC-BUHFOSPRSA-N,-3.232,266.65029,-37.03964,494.1727,5.89956,-1023.96152,-0.12272,-0.0406,-1023.99961,-0.12643,-0.0444,1539.590079196,-1099.11445,-0.12275,-0.03828
22142,22303,c1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,BHEGZJGYKPQLQB-BUHFOSPRSA-N,-3.571,387.74656,-48.57194,658.1323,7.24514,-2668.76575,-0.17144,-0.10689,-2668.81583,-0.15757,-0.0995,3507.472528911,-1928.88634,-0.17091,-0.12883
22143,22304,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,BHMYIDFEJSGVRK-BUHFOSPRSA-N,-3.693,283.72129,-17.17909,521.43167,6.12327,-1294.24591,-0.14568,-0.05766,-1294.26112,-0.13799,-0.05326,1809.592152652,-1074.99967,-0.12282,-0.03859
22144,22305,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,BJUPUEMDPRQRHT-BUHFOSPRSA-N,-3.44,277.15485,-18.05631,511.02863,6.0379,-1195.10347,-0.14248,-0.05732,-1195.11939,-0.13685,-0.05413,1665.013797068,-3915.60554,-0.19425,-0.13878
22145,22306,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,BLAPIHABFJHXRA-BUHFOSPRSA-N,-2.97,283.7447,-15.6454,522.10607,6.12881,-1294.25611,-0.1455,-0.05802,-1294.26892,-0.13811,-0.05401,1801.885817165,-964.40383,-0.12186,-0.0334
22146,22307,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,BMQHSRCPFMFWFX-BUHFOSPRSA-N,-3.352,401.5426,-33.82868,685.61487,7.47069,-3292.21458,-0.18613,-0.12548,-3292.24773,-0.16704,-0.1111,4528.909306241,-1195.10054,-0.14212,-0.05407
22147,22308,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4S(=O)(=O)O,BNKFXWUVXDKXPZ-BUHFOSPRSA-N,-2.251,277.66918,-45.87669,510.91105,6.03693,-1174.26663,-0.11782,-0.04212,-1174.31518,-0.12493,-0.03656,1823.417117991,-1928.90108,-0.17578,-0.13456
22148,22309,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,BOJKQOCIQYYBRX-BUHFOSPRSA-N,-3.392,367.07983,-64.16111,630.7508,7.02043,-1740.49482,-0.1745,-0.13438,-1740.55614,-0.16731,-0.13019,3211.213419441,-948.80891,-0.12144,-0.04165
22149,22310,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,BPGQGNCNIRHSFP-BUHFOSPRSA-N,-3.736,417.34398,-44.62307,695.92753,7.55532,-3292.19912,-0.18398,-0.12525,-3292.24396,-0.1667,-0.1129,4556.139639325,-1130.29921,-0.12279,-0.03339
22150,22311,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,BQQGKQGHHFDNGR-BUHFOSPRSA-N,-0.802,272.27177,-40.81694,500.17223,5.9488,-1099.11299,-0.12616,-0.04091,-1099.15627,-0.12939,-0.03486,1694.042971109,-1393.39209,-0.15061,-0.06703
22151,22312,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,BRMUZHUABRTCFQ-BUHFOSPRSA-N,-3.71,420.34571,-46.56662,698.44652,7.57599,-3292.18787,-0.18752,-0.1345,-3292.23648,-0.16853,-0.12169,4636.871157804,-1363.72171,-0.15475,-0.11047
22152,22313,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,BSKKWZWIENWHRR-BUHFOSPRSA-N,-3.606,371.91334,-67.49666,643.23246,7.12286,-1740.48838,-0.163,-0.11745,-1740.55263,-0.15976,-0.11879,3213.333532864,-1174.26681,-0.11723,-0.04548
22153,22314,c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,BTJXGRKEJLIXHZ-BUHFOSPRSA-N,-3.706,408.31727,-45.29135,699.79404,7.58705,-3292.18422,-0.18418,-0.13308,-3292.23068,-0.16317,-0.12104,4502.388121727,-1195.10424,-0.14126,-0.05767
22154,22315,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)S(=O)(=O)O,BTXNMUDZJWNYOI-BUHFOSPRSA-N,-2.578,418.05852,-51.36065,720.3203,7.75551,-3292.19389,-0.18536,-0.13062,-3292.2464,-0.16655,-0.11612,4500.867223291,-1249.41513,-0.11942,-0.04495
22155,22316,O=C(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,BVDBWEFRZNVBAL-BUHFOSPRSA-N,-3.72,270.61388,-15.79055,499.25567,5.94128,-1095.95726,-0.1389,-0.04801,-1095.96998,-0.13735,-0.04776,1555.447688587,-1174.26511,-0.12317,-0.04632
22156,22317,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,BVQSVPOTGIXIRN-BUHFOSPRSA-N,-3.485,278.39571,-35.24807,512.84963,6.05284,-964.40403,-0.12344,-0.03528,-964.44013,-0.13585,-0.04417,1536.258866887,-1740.50109,-0.17505,-0.13271
22157,22318,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,BWYNJPCIYCNLQJ-BUHFOSPRSA-N,-4.03,450.57395,-49.2937,756.73742,8.05437,-3915.61864,-0.19834,-0.14216,-3915.67016,-0.17293,-0.12319,5555.550874387,-1019.70391,-0.12245,-0.03176
22158,22319,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,BXFNWVFMCOPZGY-BUHFOSPRSA-N,-3.666,276.531,-15.41507,508.16491,6.01439,-1195.09143,-0.14153,-0.06243,-1195.10403,-0.13724,-0.06438,1693.656002561,-964.40236,-0.12841,-0.03993
22159,22320,O=C(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,BYBQVNBABHJRLH-BUHFOSPRSA-N,-3.897,297.83752,-45.03109,542.81498,6.29876,-1074.99936,-0.12348,-0.03352,-1075.0489,-0.13653,-0.03365,1832.216786333,-1075.00244,-0.12413,-0.03416
22160,22321,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,BYWBVYYSSXIGTJ-BUHFOSPRSA-N,-1.201,456.37898,-57.53276,763.37223,8.10882,-3915.59511,-0.1945,-0.13616,-3915.65557,-0.17177,-0.12034,5603.113816471,-1363.70539,-0.15305,-0.10099
22161,22322,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,BZEAPFFXDIVIAA-BUHFOSPRSA-N,-0.749,284.09694,-15.66443,520.5645,6.11615,-1294.25361,-0.14802,-0.05448,-1294.2664,-0.14152,-0.05041,1826.267182026,-1552.08047,-0.15802,-0.11336
22162,22323,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,BZQQFZUEONBPRI-BUHFOSPRSA-N,-3.496,325.80183,-46.74351,589.93336,6.68545,-1363.71781,-0.15689,-0.09869,-1363.76105,-0.1542,-0.10044,2231.641215881,-1130.30064,-0.11506,-0.03212
22163,22324,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CAJNSEKPLMDTEO-BUHFOSPRSA-N,-1.638,294.0566,-26.17226,534.86165,6.23349,-1421.92931,-0.14323,-0.07957,-1421.95401,-0.1411,-0.08125,1863.816669878,-1095.96306,-0.13735,-0.05437
22164,22325,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,CAWQRDVLPRCDJR-BUHFOSPRSA-N,-2.709,363.46055,-60.31296,641.81586,7.11124,-1740.5003,-0.16701,-0.1234,-1740.55571,-0.164,-0.12114,3186.072486452,-2305.65119,-0.17823,-0.13439
22165,22326,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,CCHCPCXTEHJSAY-BUHFOSPRSA-N,-1.244,270.64351,-17.2438,500.18487,5.9489,-1095.95113,-0.13811,-0.04989,-1095.9661,-0.13549,-0.04963,1549.311628905,-1019.69713,-0.10444,-0.0288
22166,22327,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,CCTYYEVEAMQPGK-BUHFOSPRSA-N,-3.313,373.83033,-71.42989,649.48471,7.17417,-1740.47853,-0.16102,-0.10885,-1740.54764,-0.1547,-0.1099,3163.468728345,-4538.99646,-0.20059,-0.14647
22167,22328,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4F,CFZFADISAKQQSZ-BUHFOSPRSA-N,-5.233,340.71441,-38.91134,608.92405,6.8413,-2045.35105,-0.15878,-0.09012,-2045.39054,-0.14829,-0.08412,2557.830217513,-1249.42307,-0.11612,-0.0453
22168,22329,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,CHHGCIIHHVNICI-BUHFOSPRSA-N,-3.765,288.42866,-41.30845,526.49952,6.16486,-1019.70127,-0.12309,-0.03643,-1019.74438,-0.1363,-0.04575,1676.820517501,-1175.31136,-0.14453,-0.09107
22169,22330,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,CHPRICVHTUSGMZ-BUHFOSPRSA-N,-1.253,288.23165,-38.92063,528.4451,6.18083,-1019.69955,-0.12067,-0.03604,-1019.74289,-0.13386,-0.04526,1676.211362998,-986.8962,-0.14522,-0.08592
22170,22331,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,CJFYJFBKEUILID-BUHFOSPRSA-N,-3.444,496.74968,-55.43708,803.36256,8.43702,-4539.03128,-0.20588,-0.14968,-4539.08863,-0.1826,-0.13145,6890.807421524,-1130.30025,-0.1179,-0.03301
22171,22332,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,CJPZFISQFOFHEA-BUHFOSPRSA-N,-2.661,261.60713,-32.16009,487.31402,5.84327,-948.80816,-0.11933,-0.03848,-948.84013,-0.12654,-0.0462,1412.870201865,-1075.00126,-0.11938,-0.03125
22172,22333,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,CLVAZMRWXVFQJY-BUHFOSPRSA-N,-4.08,277.89982,-18.09387,515.16318,6.07183,-1195.11277,-0.14406,-0.05424,-1195.1286,-0.1387,-0.0513,1666.662279391,-1174.26554,-0.12377,-0.04474
22173,22334,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CMFQTZIIOHCLSO-BUHFOSPRSA-N,-0.802,293.72088,-33.34101,536.70751,6.24864,-1175.31067,-0.14801,-0.10881,-1175.34097,-0.14952,-0.113,1904.512682946,-1492.53801,-0.1536,-0.0691
22174,22335,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,CMRXOPCIJORGHD-BUHFOSPRSA-N,-3.513,288.13048,-37.99099,527.17365,6.17039,-1019.70111,-0.12357,-0.03421,-1019.74338,-0.1353,-0.03301,1693.133746045,-873.65548,-0.12208,-0.03677
22175,22336,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,CMZFDLHDUHGBOF-BUHFOSPRSA-N,-5.193,270.47254,-17.30474,501.80053,5.96216,-1095.95816,-0.13817,-0.05462,-1095.97293,-0.13496,-0.05309,1532.953431913,-1023.96302,-0.12505,-0.04052
22176,22337,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,CPWLUWVRWYULIQ-BUHFOSPRSA-N,-2.702,266.76079,-34.86378,494.38697,5.90132,-1023.95831,-0.12207,-0.04526,-1023.99395,-0.12714,-0.04386,1558.019098487,-964.40311,-0.12352,-0.03632
22177,22338,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4,CQOKLPAUQHNMMW-BUHFOSPRSA-N,-3.66,261.29932,-30.27934,484.08748,5.81679,-948.80643,-0.12981,-0.04138,-948.83706,-0.13047,-0.0359,1429.162083434,-3292.17942,-0.18469,-0.13297
22178,22339,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(N)c4N,CQXYGQVPFFCLDF-BUHFOSPRSA-N,-3.855,288.55578,-41.46017,525.91649,6.16008,-1019.70158,-0.12304,-0.03588,-1019.74495,-0.13603,-0.04461,1676.868580201,-909.10396,-0.12629,-0.03775
22179,22340,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,CRDUXIMOVIGGKA-BUHFOSPRSA-N,-5.369,390.19056,-70.01193,685.45206,7.46935,-1928.89666,-0.17372,-0.13135,-1928.96125,-0.16995,-0.13021,3697.489104736,-1019.70195,-0.12375,-0.03138
22180,22341,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,CRMIFTMILWPRQY-BUHFOSPRSA-N,-3.529,272.63678,-45.90949,501.21922,5.95739,-1099.11529,-0.12712,-0.04072,-1099.16459,-0.12935,-0.03787,1672.007510758,-1552.10855,-0.16676,-0.11864
22181,22342,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,CSBCOEQMIJJVBN-BUHFOSPRSA-N,-2.964,418.62373,-46.93253,719.79782,7.75122,-3292.19601,-0.18359,-0.12912,-3292.24315,-0.16807,-0.11757,4619.238196834,-1023.96103,-0.12276,-0.0406
22182,22343,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,CSZPYTUOXIDICI-BUHFOSPRSA-N,-5.134,453.64596,-48.78369,734.95876,7.87564,-3915.6126,-0.19716,-0.14115,-3915.66423,-0.1741,-0.12509,5693.526472533,-2668.76549,-0.17156,-0.10692
22183,22344,Oc1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,CTMYQVFVTOEHGJ-BUHFOSPRSA-N,-3.484,277.48545,-47.27942,508.51421,6.01726,-1174.26829,-0.12392,-0.04982,-1174.31923,-0.12631,-0.04047,1811.282025143,-1294.24555,-0.14567,-0.05769
22184,22345,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,CULJXHSZFCWRBQ-BUHFOSPRSA-N,-2.976,288.67277,-38.8318,526.92042,6.16832,-1019.70198,-0.1236,-0.03277,-1019.74365,-0.13458,-0.03153,1693.506662873,-1195.10325,-0.14254,-0.05734
22185,22346,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,CWBWTRGPDIQDBX-BUHFOSPRSA-N,-3.332,266.62541,-35.59931,491.13921,5.87467,-1023.95923,-0.12724,-0.04745,-1023.99596,-0.12828,-0.03674,1554.130666457,-1294.25585,-0.14555,-0.05805
22186,22347,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,CWJZUWRAALZKPU-BUHFOSPRSA-N,-3.738,272.27076,-42.41534,502.38315,5.96694,-1099.11742,-0.12211,-0.03957,-1099.16221,-0.12799,-0.03707,1675.69611997,-3292.21466,-0.18625,-0.12546
22187,22348,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,CZPIAILRKDRGSZ-BUHFOSPRSA-N,-3.543,372.38502,-39.20453,649.59044,7.17504,-2668.78196,-0.17405,-0.11406,-2668.82244,-0.1579,-0.1038,3481.467450263,-1174.26668,-0.1178,-0.04215
22188,22349,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,DACDDBGPESDSJD-BUHFOSPRSA-N,-4.032,272.28543,-43.4929,499.74096,5.94526,-1099.11352,-0.12602,-0.04688,-1099.15959,-0.1277,-0.03722,1676.907733604,-1740.49539,-0.17466,-0.13435
22189,22350,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,DALKMHVXJVFVFJ-BUHFOSPRSA-N,-3.798,287.20258,-39.16843,525.75142,6.15872,-1019.70301,-0.11935,-0.0321,-1019.74429,-0.13297,-0.04053,1663.668689164,-3292.19921,-0.18399,-0.12525
22190,22351,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,DAWALECMJTUTBW-BUHFOSPRSA-N,-3.222,296.74216,-45.75747,541.61383,6.2889,-1075.00188,-0.12352,-0.03344,-1075.04994,-0.13732,-0.03362,1820.8328837,-1099.11287,-0.12613,-0.04095
22191,22352,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)c(c4)N,DBFNKIGVAGFURF-BUHFOSPRSA-N,-3.796,465.34249,-55.05244,748.36941,7.9857,-3915.6088,-0.1947,-0.14067,-3915.66535,-0.17463,-0.12603,5697.95545507,-3292.18785,-0.1876,-0.13484
22192,22353,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,DCACZGKJIIFSPR-BUHFOSPRSA-N,-4.919,267.29601,-39.04503,496.81516,5.92125,-1023.96073,-0.11604,-0.03489,-1024.00102,-0.12517,-0.03725,1546.124823484,-1740.48891,-0.16294,-0.11751
22193,22354,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DCDMIFWIAPPRMS-BUHFOSPRSA-N,-2.338,376.10784,-38.65295,631.3119,7.02503,-2668.77438,-0.17217,-0.10982,-2668.8143,-0.15834,-0.10118,3598.524090232,-3292.18436,-0.1842,-0.13305
22194,22355,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,DCPSJXLYNJQBJE-BUHFOSPRSA-N,-3.287,369.54894,-68.25845,647.033,7.15405,-1740.48191,-0.16669,-0.12113,-1740.54839,-0.16325,-0.12206,3222.331295867,-3292.19389,-0.18542,-0.13066
22195,22356,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DDIYBRAKQNKZLY-BUHFOSPRSA-N,-0.701,372.47884,-67.26757,645.35047,7.14025,-1740.50223,-0.17043,-0.12217,-1740.56254,-0.1654,-0.12199,3183.538113451,-1095.95724,-0.13897,-0.04799
22196,22357,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,DGDQJBMVLYZRHA-BUHFOSPRSA-N,-3.386,278.21566,-49.72882,511.70032,6.04341,-1174.26333,-0.11636,-0.04192,-1174.31675,-0.12378,-0.03699,1817.799375553,-964.40372,-0.12346,-0.03529
22197,22358,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,DGTREHQWDWNEBI-BUHFOSPRSA-N,-3.713,374.34074,-43.98908,645.896,7.14472,-2668.77374,-0.17454,-0.11181,-2668.81939,-0.15698,-0.10004,3478.200580362,-3915.61775,-0.19832,-0.14203
22198,22359,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,DICRLWYKAQFSRV-BUHFOSPRSA-N,-3.941,297.81125,-47.66514,542.98391,6.30015,-1075.00333,-0.12251,-0.03115,-1075.05354,-0.13729,-0.03185,1817.709766121,-1195.09114,-0.14157,-0.06247
22199,22360,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4N,DNLDAKJMEWQDGR-BUHFOSPRSA-N,-4.025,276.01115,-29.05435,510.01739,6.0296,-986.90612,-0.13813,-0.07606,-986.93302,-0.13892,-0.08571,1487.295805239,-1074.99861,-0.12347,-0.03351
22200,22361,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,DOHGBKJFUOMMSD-BUHFOSPRSA-N,-4.037,327.55725,-29.07882,573.30328,6.54897,-2045.35269,-0.16002,-0.10175,-2045.3822,-0.15039,-0.09714,2723.377006491,-3915.59451,-0.19456,-0.13624
22201,22362,Oc1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,DOMMOCRGSFJDLO-BUHFOSPRSA-N,-2.983,307.24966,-49.11294,555.85863,6.40581,-1130.29773,-0.11983,-0.03593,-1130.35181,-0.13321,-0.03354,1968.477018194,-1294.25323,-0.14803,-0.05452
22202,22363,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,DPNRDKMVEDAQAM-BUHFOSPRSA-N,-5.483,272.04821,-41.07192,503.70945,5.97783,-1099.11759,-0.11697,-0.04173,-1099.16047,-0.12485,-0.04374,1668.101899731,-1363.71788,-0.15693,-0.09869
22203,22364,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4O,DPORWTWSJYWQTL-BUHFOSPRSA-N,-3.758,302.1661,-39.76264,546.02175,6.32508,-1175.30293,-0.14417,-0.08887,-1175.33966,-0.14191,-0.09519,1860.748419494,-1421.9292,-0.1433,-0.07954
22204,22365,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,DQYJWIUDYFDGAE-BUHFOSPRSA-N,-3.556,261.52625,-32.62854,487.27466,5.84295,-948.80964,-0.12092,-0.03659,-948.842,-0.12823,-0.04442,1412.320766824,-1740.50097,-0.16705,-0.12337
22205,22366,c1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,DSHJTEHVBAUXEI-BUHFOSPRSA-N,-3.561,391.88382,-74.98214,670.90648,7.34998,-1928.88319,-0.17132,-0.12998,-1928.95266,-0.16655,-0.12809,3697.186485525,-1095.95108,-0.13808,-0.04988
22206,22367,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,DSMBDKPOMOAMNU-BUHFOSPRSA-N,-1.049,261.69362,-33.18244,488.31849,5.85152,-948.80723,-0.1199,-0.04166,-948.8408,-0.12559,-0.04819,1399.150039333,-1740.47929,-0.16092,-0.10886
22207,22368,c1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,DSRRXEMIYCJSIG-BUHFOSPRSA-N,-3.727,455.87848,-56.58628,742.95572,7.94127,-3915.5904,-0.19385,-0.13707,-3915.65005,-0.17129,-0.12156,5685.183520897,-2045.35094,-0.15881,-0.09009
22208,22369,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,DTKXVYUPXBSJIX-BUHFOSPRSA-N,-3.739,263.85708,-16.57172,489.36324,5.86009,-996.80427,-0.13434,-0.04595,-996.81792,-0.13476,-0.04748,1426.341403283,-1019.70111,-0.12311,-0.03642
22209,22370,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,DWDFGMHHOCNTLB-BUHFOSPRSA-N,-3.683,282.95972,-47.88525,517.15802,6.0882,-1249.41779,-0.12058,-0.05075,-1249.46953,-0.12564,-0.04625,1979.157793504,-1019.69918,-0.12067,-0.03601
22210,22371,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,DWVQZAUSFNSGSQ-BUHFOSPRSA-N,-3.647,297.58433,-44.94356,541.17837,6.28533,-1075.00264,-0.11553,-0.0314,-1075.0514,-0.12955,-0.03125,1808.971075843,-4539.03044,-0.20589,-0.14969
22211,22372,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,DXHIPMKMJHHREQ-BUHFOSPRSA-N,-1.459,277.12054,-15.6042,509.61087,6.02626,-1195.10486,-0.14337,-0.05095,-1195.11751,-0.13902,-0.04892,1686.239250247,-948.80823,-0.11935,-0.03848
22212,22373,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4,DYCJEQBIULJHLK-BUHFOSPRSA-N,-5.299,299.86684,-35.50745,550.35162,6.36061,-1175.31505,-0.14516,-0.08888,-1175.34608,-0.14549,-0.09481,1856.449734774,-1195.11233,-0.14409,-0.05424
22213,22374,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,DYUVOPMRRKNWPG-BUHFOSPRSA-N,-5.13,345.84093,-54.70237,612.46745,6.87038,-1552.11022,-0.16577,-0.12487,-1552.16159,-0.16244,-0.12498,2710.638822599,-1175.31073,-0.14802,-0.10884
22214,22375,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,DYXZDWOEQUFUBN-BUHFOSPRSA-N,-5.309,278.12544,-48.17399,508.4502,6.01673,-1174.26189,-0.122,-0.04428,-1174.31313,-0.12681,-0.0373,1833.328339058,-1019.70071,-0.12355,-0.0342
22215,22376,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,FCAYATLCMWAFTE-BUHFOSPRSA-N,-1.226,270.38943,-16.84969,499.10251,5.94002,-1095.95436,-0.13897,-0.04855,-1095.9687,-0.13658,-0.04826,1548.621628241,-1095.95819,-0.1382,-0.05463
22216,22377,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,FDIXOZWEFBOJEY-BUHFOSPRSA-N,-3.033,277.22362,-44.23182,508.72506,6.01899,-1174.26828,-0.11803,-0.04402,-1174.31499,-0.12364,-0.03771,1815.455277805,-1023.95819,-0.12216,-0.04533
22217,22378,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,FGDSEAHVMLEUAZ-BUHFOSPRSA-N,-3.36,277.43748,-16.50994,511.49716,6.04174,-1195.10665,-0.14156,-0.05422,-1195.12067,-0.13632,-0.05193,1670.534886004,-948.80644,-0.12982,-0.04144
22218,22379,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FGEREMDJMQJADN-BUHFOSPRSA-N,-0.993,269.40417,-28.84072,497.04962,5.92317,-909.10273,-0.13038,-0.04009,-909.13156,-0.13966,-0.04716,1430.104277737,-1019.70145,-0.12306,-0.03587
22219,22380,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,FHBBIDCLJDAVEH-BUHFOSPRSA-N,-3.416,290.402,-15.87099,530.17726,6.19504,-1393.39595,-0.15091,-0.06709,-1393.40939,-0.14168,-0.06506,1958.412794148,-1928.89775,-0.17373,-0.13142
22220,22381,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,FHJZVJAZJMMHFM-BUHFOSPRSA-N,-1.065,290.27115,-14.69177,530.24689,6.19562,-1393.39705,-0.14974,-0.06667,-1393.4089,-0.14059,-0.06488,1956.909113982,-1099.11502,-0.12714,-0.04076
22221,22382,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,FIAPJPOPEDKHIB-BUHFOSPRSA-N,-3.288,270.8536,-16.55114,502.53091,5.96816,-1095.95925,-0.13809,-0.05053,-1095.97313,-0.13563,-0.0506,1543.865598189,-3292.19598,-0.18354,-0.12918
22222,22383,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FIKMNQNXCQDAQF-BUHFOSPRSA-N,-1.076,277.31117,-43.03471,510.91692,6.03698,-1174.26787,-0.1197,-0.05098,-1174.31392,-0.12554,-0.04614,1819.220828037,-3915.61191,-0.19713,-0.14105
22223,22384,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FIZPLSOTCNINGN-BUHFOSPRSA-N,-1.114,271.92618,-39.30855,501.75555,5.96179,-1099.11902,-0.1171,-0.03562,-1099.15996,-0.12671,-0.0363,1678.194364115,-1174.26834,-0.12392,-0.04988
22224,22385,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,FKYNCPSMHQJJQP-BUHFOSPRSA-N,-5.019,487.83494,-56.07973,810.40318,8.4948,-4539.0015,-0.20271,-0.15529,-4539.06088,-0.18037,-0.14038,6929.560159912,-1019.70158,-0.12361,-0.03278
22225,22386,c1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,FLTZYLZKXGILAN-BUHFOSPRSA-N,-3.561,409.75955,-48.90983,688.17674,7.49171,-3292.17053,-0.18408,-0.13085,-3292.22123,-0.16302,-0.11774,4621.47210304,-1023.95909,-0.12727,-0.04753
22226,22387,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,FPKDUDBRGKCAOV-BUHFOSPRSA-N,-0.812,296.67732,-47.50311,543.01746,6.30042,-1075.00342,-0.12094,-0.03245,-1075.053,-0.13616,-0.03171,1807.114549341,-1099.11732,-0.1221,-0.03957
22227,22388,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,FPVRTVPLIJZRES-BUHFOSPRSA-N,-5.18,421.78837,-53.64699,719.42088,7.74813,-3292.18857,-0.1851,-0.11748,-3292.2457,-0.16088,-0.10381,4376.000006736,-2668.78178,-0.17406,-0.11403
22228,22389,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,FPZVBPZFEXZHEU-BUHFOSPRSA-N,-4.04,389.71305,-76.56704,676.89552,7.39913,-1928.871,-0.17695,-0.12973,-1928.94564,-0.16813,-0.12575,3683.149719957,-1099.11344,-0.126,-0.04692
22229,22390,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FQEDASLKQBFBAH-BUHFOSPRSA-N,-0.784,277.1562,-16.06443,509.60833,6.02624,-1195.10567,-0.14343,-0.0518,-1195.11888,-0.13901,-0.04937,1682.422471924,-1019.70269,-0.11924,-0.0321
22230,22391,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,FQISJQQPWQRESA-BUHFOSPRSA-N,-5.136,269.46225,-26.69793,495.78627,5.9128,-909.10544,-0.12679,-0.03075,-909.13451,-0.13612,-0.0345,1429.48592479,-1075.00093,-0.12357,-0.03341
22231,22392,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,FRDLGYPCINOEBG-BUHFOSPRSA-N,-3.724,388.08036,-70.97824,666.31905,7.31233,-1928.88378,-0.17189,-0.13006,-1928.95079,-0.169,-0.1292,3744.947699312,-3915.60835,-0.19466,-0.14055
22232,22393,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4S(=O)(=O)O,FSNTWWAWGRNABO-BUHFOSPRSA-N,-3.419,278.63755,-36.90002,515.93852,6.07819,-964.40592,-0.12645,-0.0303,-964.44368,-0.13947,-0.03516,1547.065245251,-1023.96063,-0.11607,-0.03489
22233,22394,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,FSYDXOFWSCXWFD-BUHFOSPRSA-N,-3.365,277.92052,-48.66561,508.94273,6.02078,-1174.26718,-0.12483,-0.04054,-1174.31983,-0.12861,-0.03579,1819.650125865,-2668.7741,-0.17206,-0.10994
22234,22395,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,FUFCVZIAYQARGN-BUHFOSPRSA-N,-5.012,257.07862,-17.43827,479.25491,5.77713,-897.65281,-0.12991,-0.04233,-897.66762,-0.13236,-0.04602,1299.017529757,-1740.48264,-0.16666,-0.12115
22235,22396,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,FVYLWZHAAQNPFR-BUHFOSPRSA-N,-3.414,271.60216,-34.60815,501.31784,5.9582,-1099.11411,-0.12075,-0.05141,-1099.15025,-0.12601,-0.0461,1697.822093127,-1740.50268,-0.17042,-0.12217
22236,22397,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)S(=O)(=O)O,FZAGAQDCMZHYAK-BUHFOSPRSA-N,-2.532,296.55868,-15.44515,539.60002,6.27237,-1492.53604,-0.15377,-0.06899,-1492.54928,-0.14214,-0.06517,2102.585106436,-1174.2634,-0.11638,-0.04197
22237,22398,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,FZFBXAOLKAQFCJ-BUHFOSPRSA-N,-3.742,315.67914,-48.27083,568.39764,6.50871,-1185.59659,-0.11923,-0.03928,-1185.651,-0.1322,-0.03645,2115.928846524,-2668.77345,-0.17452,-0.1118
22238,22399,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,GAESZMWEBNNTPK-BUHFOSPRSA-N,-3.742,418.21457,-51.48299,711.84205,7.68593,-3292.19452,-0.18595,-0.13103,-3292.24743,-0.16745,-0.11685,4500.238387886,-1075.00263,-0.12253,-0.03116
22239,22400,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,GANRNNIDTUOOAX-BUHFOSPRSA-N,-0.742,277.22235,-17.65503,511.26688,6.03985,-1195.10238,-0.14135,-0.05769,-1195.1179,-0.13566,-0.05439,1664.899560838,-986.90618,-0.13813,-0.07606
22240,22401,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4,GAYGCYGIPMOGBY-BUHFOSPRSA-N,-3.723,373.99162,-42.40528,647.66748,7.15926,-2668.77246,-0.17347,-0.1108,-2668.81719,-0.15635,-0.09939,3489.946956045,-2045.35249,-0.16003,-0.10174
22241,22402,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,GBFXCYFQZXFPGO-BUHFOSPRSA-N,-5.305,370.64546,-63.09584,635.50332,7.05943,-1740.50915,-0.16862,-0.12534,-1740.56681,-0.16797,-0.12836,3231.103228733,-1130.29725,-0.11984,-0.03592
22242,22403,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,GBMXLUIZXQEKOK-BUHFOSPRSA-N,-3.822,280.22363,-38.26575,515.40892,6.07384,-964.40042,-0.11117,-0.03044,-964.4405,-0.12217,-0.04035,1531.851502952,-1099.11738,-0.117,-0.04176
22243,22404,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,GBQWYFYUZUTJNY-BUHFOSPRSA-N,-3.783,264.04985,-17.38369,490.52077,5.86959,-996.80362,-0.13452,-0.04185,-996.81856,-0.13476,-0.04399,1425.430144427,-1175.30295,-0.14421,-0.08888
22244,22405,c1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,GCGCJZBWMVCORC-BUHFOSPRSA-N,-5.018,269.18671,-30.69707,499.68348,5.94479,-909.10498,-0.12601,-0.03688,-909.13578,-0.13716,-0.04466,1412.730036397,-948.80972,-0.12095,-0.03662
22245,22406,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,GDDBZAIDKMPFHS-BUHFOSPRSA-N,-3.825,279.00998,-31.81075,512.65439,6.05124,-964.39978,-0.1235,-0.04029,-964.4329,-0.1333,-0.04702,1557.029357216,-1928.88404,-0.17131,-0.12995
22246,22407,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,GFQXAGYOTWHQAV-BUHFOSPRSA-N,-3.712,270.77005,-16.94727,502.21427,5.96556,-1095.96051,-0.13922,-0.04879,-1095.97481,-0.13677,-0.04834,1543.672229725,-948.80731,-0.11989,-0.0417
22247,22408,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,GFTQALOZLGBYAY-BUHFOSPRSA-N,-3.742,277.24266,-43.39638,510.33781,6.03223,-1174.27154,-0.11405,-0.03994,-1174.31748,-0.12377,-0.03578,1812.625539367,-3915.58983,-0.19386,-0.13707
22248,22409,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GFWHIYVHNQPZDF-BUHFOSPRSA-N,-2.765,440.296,-48.3447,737.38563,7.89556,-3915.58759,-0.19184,-0.14517,-3915.63837,-0.17201,-0.13324,5761.166417787,-996.80426,-0.13441,-0.04597
22249,22410,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,GGFQKJCZGKPRPH-BUHFOSPRSA-N,-3.279,286.7335,-38.70131,526.63998,6.16601,-1019.70452,-0.12501,-0.03212,-1019.74462,-0.13826,-0.03353,1677.279798246,-1249.41746,-0.1206,-0.05081
22250,22411,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,GGJMOBZAIYSZNM-BUHFOSPRSA-N,-1.066,277.5639,-46.80496,511.01761,6.0378,-1174.26998,-0.11906,-0.0432,-1174.32,-0.12507,-0.03659,1810.181847183,-1075.00155,-0.11558,-0.0314
22251,22412,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GIYOSRMWMFJFCZ-BUHFOSPRSA-N,-0.801,287.70358,-37.53101,526.15662,6.16205,-1019.70123,-0.11802,-0.03533,-1019.74253,-0.13112,-0.045,1667.95639552,-1195.10443,-0.14332,-0.05095
22252,22413,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,GJBCLDSPESAAHG-BUHFOSPRSA-N,-2.964,369.92338,-63.03009,648.49004,7.16601,-1740.50194,-0.16579,-0.11946,-1740.5598,-0.16344,-0.12072,3214.206863198,-1175.31508,-0.14528,-0.08883
22253,22414,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,GMJISMQTDOVGDH-BUHFOSPRSA-N,-3.783,282.52726,-47.48221,519.33114,6.10603,-1249.42446,-0.1111,-0.03977,-1249.47543,-0.12096,-0.03666,1949.655783096,-1552.11065,-0.16585,-0.12478
22254,22415,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,GMNPSISULAIAKF-BUHFOSPRSA-N,-3.666,340.70717,-39.28861,608.21215,6.83546,-2045.35131,-0.15974,-0.09065,-2045.39193,-0.14972,-0.085,2568.44111077,-1174.26192,-0.12197,-0.0443
22255,22416,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,GOTZFFOSUOHANO-BUHFOSPRSA-N,-3.524,342.10679,-39.26545,602.13244,6.78556,-2045.34464,-0.16339,-0.09105,-2045.38672,-0.15139,-0.08466,2571.440358626,-1095.95435,-0.13894,-0.04853
22256,22417,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)S(=O)(=O)O,GPEGGPWUZDHMGL-BUHFOSPRSA-N,-1.689,342.51434,-61.19933,595.80839,6.73366,-1552.08814,-0.1663,-0.11796,-1552.14684,-0.16051,-0.11773,2725.010251526,-1174.26834,-0.11804,-0.04405
22257,22418,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,GPNBPFIKIRCAQG-BUHFOSPRSA-N,-3.446,418.57181,-49.72976,713.28344,7.69776,-3292.1927,-0.18709,-0.13478,-3292.24554,-0.1668,-0.12071,4501.558100011,-1195.10639,-0.1416,-0.05423
22258,22419,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,GQZMLIPQKXNEOP-BUHFOSPRSA-N,-3.687,290.24253,-14.73474,529.15652,6.18667,-1393.39269,-0.15084,-0.06626,-1393.40459,-0.14223,-0.06501,1972.181039394,-909.10252,-0.13039,-0.04009
22259,22420,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,GRGXXSDMDHZLOB-BUHFOSPRSA-N,-4.033,276.72601,-16.38267,508.82092,6.01978,-1195.10512,-0.14335,-0.05355,-1195.11875,-0.13844,-0.05089,1672.242910162,-1393.39586,-0.15098,-0.0671
22260,22421,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,GSXUQKPDCKLYGI-BUHFOSPRSA-N,-0.775,288.08207,-39.02282,527.8139,6.17565,-1019.704,-0.12107,-0.03179,-1019.74704,-0.13475,-0.03147,1676.192353933,-1393.39699,-0.14972,-0.0667
22261,22422,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,GTAOIWRSMDEHHY-BUHFOSPRSA-N,-3.575,392.03609,-66.37775,664.55703,7.29787,-1928.90811,-0.17745,-0.13946,-1928.96775,-0.1733,-0.13803,3721.558866551,-1095.9592,-0.13807,-0.05057
22262,22423,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GUSHPZCFWCYHHV-BUHFOSPRSA-N,-1.466,283.22054,-51.10773,516.08066,6.07936,-1249.4194,-0.12257,-0.03959,-1249.47517,-0.12798,-0.03586,1970.487948768,-1174.26793,-0.1197,-0.05102
22263,22424,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,GVSACCYXEDZKNC-BUHFOSPRSA-N,-3.226,272.31363,-44.92138,502.89191,5.97112,-1099.11586,-0.12161,-0.04022,-1099.16332,-0.12587,-0.04462,1661.595589321,-1099.11895,-0.11705,-0.03564
22264,22425,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,GWOGWPYVDOVAIT-BUHFOSPRSA-N,-3.353,324.12626,-51.53453,580.06102,6.60443,-1240.89406,-0.11834,-0.04091,-1240.95104,-0.13076,-0.03805,2264.696066372,-4539.00079,-0.20272,-0.15536
22265,22426,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,GWTONABRJDTIGV-BUHFOSPRSA-N,-2.975,261.44976,-31.69122,486.61034,5.8375,-948.80692,-0.12484,-0.04271,-948.83893,-0.12807,-0.04673,1414.132979652,-3292.1706,-0.18408,-0.13089
22266,22427,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GYADPPFHYILVLV-BUHFOSPRSA-N,-1.718,257.11441,-18.21744,481.61637,5.79651,-897.65769,-0.13036,-0.04782,-897.67329,-0.13199,-0.0505,1284.737426724,-1075.00237,-0.121,-0.03245
22267,22428,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,GZEAWROQWKXWGU-BUHFOSPRSA-N,-4.038,349.99148,-52.62934,619.84999,6.93097,-1552.12241,-0.16292,-0.11706,-1552.16936,-0.16127,-0.11933,2718.302517765,-3292.18857,-0.18511,-0.11747
22268,22429,O=C(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,HANHXGSGPNOENV-BUHFOSPRSA-N,-4.061,267.0746,-37.24416,491.98213,5.88158,-1023.95791,-0.12725,-0.03968,-1023.99626,-0.12997,-0.03755,1562.187520974,-1928.87193,-0.17696,-0.12978
22269,22430,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HAQZCOPXZANCFG-BUHFOSPRSA-N,-1.863,261.38759,-30.6058,485.75025,5.83044,-948.80795,-0.12431,-0.03667,-948.83818,-0.1291,-0.03562,1428.328224109,-1195.10533,-0.14348,-0.05184
22270,22431,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(N)c4N,HAWQRSKSYOTLQM-BUHFOSPRSA-N,-3.855,272.73,-44.99376,501.41471,5.959,-1099.11222,-0.12593,-0.03932,-1099.15982,-0.12928,-0.03787,1685.255419559,-909.10494,-0.12678,-0.03076
22271,22432,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,HCPIIOBJZBGVMJ-BUHFOSPRSA-N,-3.376,325.76523,-25.82638,576.85978,6.57816,-2045.36158,-0.159,-0.10432,-2045.38578,-0.15004,-0.10109,2716.316022141,-1928.88466,-0.17197,-0.13013
22272,22433,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,HFIBKHQOKRXTRN-BUHFOSPRSA-N,-3.715,278.53118,-33.12208,512.46674,6.0497,-964.40365,-0.1198,-0.03403,-964.43935,-0.13167,-0.04066,1538.626298102,-964.40571,-0.12646,-0.03029
22273,22434,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)O,HFMFSBSJTPDUTG-BUHFOSPRSA-N,-3.764,417.7642,-83.12673,708.90766,7.66185,-2117.26746,-0.17643,-0.13354,-2117.34745,-0.17275,-0.13375,4270.644032166,-1174.2672,-0.12483,-0.04059
22274,22435,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HGGQYVCYAVFCMM-BUHFOSPRSA-N,-2.795,342.59138,-58.6859,609.79361,6.84844,-1552.08649,-0.16933,-0.12547,-1552.14366,-0.15551,-0.12091,2627.07143475,-897.65282,-0.12991,-0.04232
22275,22436,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4,HGLCILSVNIZFTI-BUHFOSPRSA-N,-3.659,386.22876,-48.90455,669.01322,7.33444,-2668.76737,-0.1741,-0.11598,-2668.8183,-0.15921,-0.1066,3454.756081591,-1099.11372,-0.12078,-0.05144
22276,22437,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,HHHLGWCRLHICAJ-BUHFOSPRSA-N,-0.779,272.41908,-44.03936,502.64811,5.96912,-1099.11252,-0.12025,-0.03857,-1099.15845,-0.12571,-0.04401,1674.365220446,-1492.53595,-0.15379,-0.06902
22277,22438,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,HHLDKDPVXOAHMX-BUHFOSPRSA-N,-4.753,431.75581,-55.39669,705.57339,7.63448,-3292.18418,-0.18166,-0.12488,-3292.24082,-0.16632,-0.11436,4566.619454171,-1185.5963,-0.11923,-0.0393
22278,22439,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,HIELKPPNJHZOJU-BUHFOSPRSA-N,-3.313,290.02113,-16.3995,529.74264,6.19148,-1393.3948,-0.14955,-0.0616,-1393.40907,-0.13972,-0.05545,1945.167338842,-3292.19454,-0.18593,-0.13105
22279,22440,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,HISUENGRBNFYKI-BUHFOSPRSA-N,-4.059,277.58972,-15.82105,509.68034,6.02683,-1195.10613,-0.14364,-0.05135,-1195.11896,-0.13978,-0.04928,1692.210438728,-1195.10221,-0.14147,-0.05771
22280,22441,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,HKIWEOVPIQHJJP-BUHFOSPRSA-N,-5.126,296.11621,-44.90054,539.50111,6.27156,-1075.00159,-0.11788,-0.03178,-1075.04903,-0.13245,-0.04055,1797.36640015,-2668.77215,-0.17342,-0.11093
22281,22442,c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,HKLOXLOMADWFLZ-BUHFOSPRSA-N,-3.784,352.13813,-56.61563,622.20124,6.95026,-1552.11248,-0.16135,-0.10685,-1552.16491,-0.15666,-0.10794,2679.324892115,-1740.50963,-0.16864,-0.12533
22282,22443,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,HLHGBXZHOMFPIA-BUHFOSPRSA-N,-3.683,296.58495,-41.48636,537.4188,6.25447,-1075.00309,-0.11801,-0.03182,-1075.04823,-0.13108,-0.03123,1813.85742613,-964.40019,-0.11121,-0.03045
22283,22444,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,HLYUSIJOKGNIHR-BUHFOSPRSA-N,-3.025,267.18526,-39.22909,493.74736,5.89607,-1023.95992,-0.12374,-0.03871,-1024.00028,-0.12895,-0.04453,1545.75456961,-996.80358,-0.13457,-0.04182
22284,22445,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,HPBHYRZYTIAWSA-BUHFOSPRSA-N,-4.983,271.07168,-18.15237,504.10719,5.98109,-1095.96207,-0.13856,-0.05488,-1095.97792,-0.13516,-0.05323,1529.59622406,-909.10445,-0.12601,-0.03682
22285,22446,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,HRBYXILKZKBOHG-BUHFOSPRSA-N,-2.97,388.25855,-50.85204,665.55462,7.30606,-2668.75776,-0.17697,-0.11034,-2668.81179,-0.15899,-0.09976,3490.202961821,-964.39915,-0.12353,-0.04028
22286,22447,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,HRPIPIWDGLIXJV-BUHFOSPRSA-N,-5.214,269.16846,-30.36754,498.84702,5.93792,-909.10474,-0.12789,-0.03891,-909.13504,-0.13889,-0.0475,1417.119645197,-1095.96047,-0.13918,-0.04878
22287,22448,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,HSXFLGKSBIDCFP-BUHFOSPRSA-N,-3.674,319.76161,-46.32029,569.37916,6.51677,-1363.70697,-0.15787,-0.11106,-1363.74917,-0.15804,-0.11581,2336.874736677,-1174.27159,-0.11408,-0.03995
22288,22449,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,HTODMTUNQLHCII-BUHFOSPRSA-N,-5.307,266.34414,-32.60152,494.63073,5.90332,-1023.96334,-0.11805,-0.04202,-1023.99625,-0.12533,-0.04358,1549.92265903,-3915.58696,-0.19187,-0.14522
22289,22450,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,HVCKYSHJSSRXNS-BUHFOSPRSA-N,-5.346,289.83994,-15.56549,529.98244,6.19344,-1393.39698,-0.14935,-0.06159,-1393.40994,-0.13978,-0.05563,1942.544324058,-1019.70449,-0.12506,-0.03213
22290,22451,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,HVWISUGRGRPDGL-BUHFOSPRSA-N,-4.991,341.79776,-36.16797,584.35905,6.6397,-2045.34703,-0.16015,-0.09086,-2045.38397,-0.15156,-0.08686,2673.263786213,-1174.27006,-0.11907,-0.04324
22291,22452,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,HWCRCGGQVYJQGU-BUHFOSPRSA-N,-2.947,269.99647,-16.35285,500.54787,5.95188,-1095.9499,-0.13743,-0.05233,-1095.9635,-0.13484,-0.05222,1545.979473464,-1019.70098,-0.11802,-0.03531
22292,22453,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(O)c4O,HZPNDTOZEIRXSK-BUHFOSPRSA-N,-3.273,305.58746,-41.88281,552.28424,6.37647,-1130.29849,-0.11976,-0.0387,-1130.34616,-0.13222,-0.0361,1965.44692569,-1740.50264,-0.16571,-0.11943
22293,22454,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IBAXTBHGGKKQOI-BUHFOSPRSA-N,-0.759,363.25033,-36.78813,624.81004,6.97167,-2668.75631,-0.17128,-0.12166,-2668.79306,-0.15647,-0.11344,3697.74188708,-1249.42442,-0.1112,-0.03981
22294,22455,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ICUZJIUHWGKZOB-BUHFOSPRSA-N,-1.07,369.6522,-63.05845,656.44514,7.2313,-1740.50525,-0.16626,-0.1106,-1740.56322,-0.16303,-0.11008,3161.675657107,-2045.35115,-0.15964,-0.09069
22295,22456,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,IDXZVABXHVDYOR-BUHFOSPRSA-N,-4.032,375.39754,-43.61724,658.15625,7.24534,-2668.77683,-0.17406,-0.11208,-2668.82201,-0.1541,-0.10228,3399.493990434,-2045.34439,-0.16337,-0.09107
22296,22457,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,IEFGQDXSTCPKNN-BUHFOSPRSA-N,-1.113,417.2567,-44.00605,692.71418,7.52895,-3292.19653,-0.18366,-0.13153,-3292.24081,-0.16782,-0.12169,4623.015863676,-1552.08843,-0.16621,-0.11797
22297,22458,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,IEUCBCRNLGRTHD-BUHFOSPRSA-N,-2.87,366.96321,-69.05683,630.89962,7.02165,-1740.48862,-0.17661,-0.13543,-1740.55649,-0.16883,-0.13039,3209.623163381,-3292.19276,-0.18714,-0.13479
22298,22459,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,IFXULSSNEZLIBY-BUHFOSPRSA-N,-5.021,321.8499,-51.14839,573.02409,6.54668,-1363.699,-0.15877,-0.10987,-1363.74844,-0.15481,-0.11028,2259.657539587,-1393.39262,-0.15081,-0.06628
22299,22460,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,IGKSTFHTYHLLEP-BUHFOSPRSA-N,-3.64,373.45106,-35.77025,629.37983,7.00918,-2668.77693,-0.17389,-0.11382,-2668.8133,-0.15887,-0.10425,3605.514978017,-1195.10493,-0.14334,-0.05356
22300,22461,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,IGLVGQOANBCXER-BUHFOSPRSA-N,-2.677,290.07253,-16.36363,529.74702,6.19151,-1393.39351,-0.14954,-0.06742,-1393.40754,-0.13975,-0.06486,1946.543483947,-1019.70381,-0.12107,-0.03181
22301,22462,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,IGWJVHWRFTWYEQ-BUHFOSPRSA-N,-3.58,393.50786,-82.25502,677.22519,7.40183,-1928.85664,-0.16922,-0.11267,-1928.93833,-0.16137,-0.11224,3674.814289507,-1928.90943,-0.17761,-0.1394
22302,22463,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,IIIAEVVYCASGOF-BUHFOSPRSA-N,-2.975,326.16446,-46.28281,580.58286,6.60871,-1363.71303,-0.1542,-0.0987,-1363.75581,-0.15218,-0.10183,2285.657744331,-1249.41891,-0.1226,-0.03964
22303,22464,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,IJHBJVHUSANWHM-BUHFOSPRSA-N,-4.262,366.22069,-65.75851,640.36189,7.09931,-1740.49551,-0.17503,-0.12737,-1740.55743,-0.16683,-0.12335,3153.172033167,-1099.11532,-0.12154,-0.04025
22304,22465,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,IJPNVDJSOZIFDK-BUHFOSPRSA-N,-3.332,370.14725,-68.24879,639.99494,7.09629,-1740.47734,-0.16417,-0.11955,-1740.54156,-0.16151,-0.12161,3282.363355968,-1240.89392,-0.11834,-0.04095
22305,22466,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)c(F)c4,IKNDBFYRDJPTAW-BUHFOSPRSA-N,-5.554,277.31012,-17.23065,511.12315,6.03867,-1195.10889,-0.14373,-0.0539,-1195.1237,-0.13855,-0.05113,1670.254089684,-948.80696,-0.12478,-0.04273
22306,22467,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4N,IKOOOSWPRDXMCM-BUHFOSPRSA-N,-3.976,437.33147,-39.99361,736.65838,7.88959,-3915.61632,-0.19565,-0.14028,-3915.65643,-0.1727,-0.12471,5642.027178741,-897.65777,-0.13035,-0.04786
22307,22468,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ILIKHBHJTKEZGS-BUHFOSPRSA-N,-1.136,347.97541,-60.92451,609.12797,6.84298,-1552.07875,-0.15374,-0.1022,-1552.13812,-0.14999,-0.10681,2750.029382048,-1552.12274,-0.16287,-0.11707
22308,22469,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,ILUBWFVRJBEVIJ-BUHFOSPRSA-N,-5.129,328.74579,-29.99582,585.0807,6.64562,-2045.35582,-0.15785,-0.10211,-2045.38451,-0.14552,-0.09982,2653.032619289,-1023.9578,-0.12723,-0.03972
22309,22470,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,IMFBUGYAHRZZBW-BUHFOSPRSA-N,-1.717,283.57563,-15.85164,520.16396,6.11287,-1294.24577,-0.14539,-0.06495,-1294.25909,-0.13802,-0.0646,1814.188569361,-948.808,-0.12429,-0.03672
22310,22471,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,IOCSNBIFBMDECF-BUHFOSPRSA-N,-3.101,420.39327,-52.17017,709.68289,7.66821,-3292.1845,-0.18612,-0.12116,-3292.24085,-0.16401,-0.10568,4471.987819353,-1099.11213,-0.12591,-0.03936
22311,22472,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,IOGYBQGAQYITRV-BUHFOSPRSA-N,-3.551,296.52774,-37.73939,540.27437,6.27791,-1074.99966,-0.1223,-0.03936,-1075.04192,-0.13362,-0.036,1833.104106675,-2045.3611,-0.15903,-0.10432
22312,22473,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,IPQNHXFAZDGMSR-BUHFOSPRSA-N,-4.743,322.16909,-49.56128,579.69905,6.60146,-1363.70045,-0.16213,-0.11593,-1363.74803,-0.15263,-0.11703,2212.875076672,-964.40311,-0.11985,-0.03403
22313,22474,c1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,IPRJEPZXXIBXEW-BUHFOSPRSA-N,-3.727,272.37472,-41.26747,499.96914,5.94713,-1099.11092,-0.12433,-0.04684,-1099.15443,-0.12754,-0.0371,1693.834305926,-2117.26823,-0.17651,-0.13356
22314,22475,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,IPUJPWYZTXCYRV-BUHFOSPRSA-N,-3.542,364.56701,-57.07301,631.11818,7.02344,-1740.5125,-0.17161,-0.13225,-1740.56366,-0.16836,-0.13153,3208.608699822,-1552.08674,-0.16937,-0.12544
22315,22476,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,IRDDGHMPDWYHNN-BUHFOSPRSA-N,-4.988,270.66581,-18.11564,501.04994,5.956,-1095.95605,-0.13835,-0.05336,-1095.97196,-0.13507,-0.05207,1534.562894829,-2668.76703,-0.1741,-0.11599
22316,22477,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,IRITXGBMUIOJEW-BUHFOSPRSA-N,-2.973,268.60008,-29.23989,498.39341,5.9342,-909.10654,-0.13109,-0.03228,-909.13545,-0.14161,-0.03606,1427.010405501,-1099.11222,-0.12028,-0.03859
22317,22478,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IRMJLTUQGYUYCZ-BUHFOSPRSA-N,-0.765,352.26827,-56.78131,616.46543,6.90319,-1552.11009,-0.15978,-0.11501,-1552.16212,-0.15746,-0.11739,2717.095270232,-3292.18425,-0.18165,-0.12488
22318,22479,c1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,ITKXTVCWIINUOR-BUHFOSPRSA-N,-3.713,323.78415,-42.01328,586.02594,6.65338,-1363.72485,-0.15461,-0.10033,-1363.76134,-0.1546,-0.10307,2275.865219265,-1393.39474,-0.14954,-0.06162
22319,22480,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,ITTYZALCLYREIV-BUHFOSPRSA-N,-2.964,345.74592,-57.20479,615.81861,6.89788,-1552.09762,-0.16025,-0.10264,-1552.15185,-0.15682,-0.10439,2700.97995875,-1195.10579,-0.14368,-0.05137
22320,22481,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,IURSANPLUSWCQL-BUHFOSPRSA-N,-3.742,361.53896,-31.19003,628.70175,7.00361,-2668.76538,-0.17223,-0.12553,-2668.7959,-0.15838,-0.1201,3690.312290821,-1075.00073,-0.11794,-0.03179
22321,22482,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,IVJUGWPJNAIZNY-BUHFOSPRSA-N,-3.268,283.91811,-17.29301,520.97113,6.11949,-1294.25454,-0.14677,-0.06226,-1294.26946,-0.13908,-0.05679,1801.678771678,-1552.11306,-0.16128,-0.10689
22322,22483,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,IVNYUPZHZGOORZ-BUHFOSPRSA-N,-3.392,277.33103,-16.41006,510.05451,6.0299,-1195.10248,-0.14349,-0.05103,-1195.1163,-0.13903,-0.04899,1688.16710279,-1075.00228,-0.11804,-0.03182
22323,22484,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)S(=O)(=O)O,IVXOSASQTNCINJ-BUHFOSPRSA-N,-2.516,288.11855,-39.46548,528.01336,6.17729,-1019.70342,-0.12008,-0.03325,-1019.74694,-0.13363,-0.03345,1674.980332258,-1023.95938,-0.12378,-0.03876
22324,22485,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,IXSROZAZUVGUMR-BUHFOSPRSA-N,-2.5,453.50336,-51.1487,748.40066,7.98596,-3915.60096,-0.19319,-0.13885,-3915.65321,-0.17225,-0.12483,5677.301980886,-1095.96204,-0.13855,-0.05491
22325,22486,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,IYHYEWQLOFVWQI-BUHFOSPRSA-N,-3.353,290.07603,-15.42547,529.03082,6.18564,-1393.38889,-0.1497,-0.06655,-1393.40196,-0.14042,-0.06489,1963.153277144,-2668.75755,-0.17708,-0.11033
22326,22487,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,IZIBPZKADYHCGI-BUHFOSPRSA-N,-1.114,271.98833,-40.76274,503.06329,5.97253,-1099.11446,-0.12037,-0.04809,-1099.15745,-0.12455,-0.04622,1669.736917108,-909.10465,-0.12789,-0.03891
22327,22488,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,IZIRSLYRSSIKNK-BUHFOSPRSA-N,-5.26,278.50496,-32.18337,509.60325,6.0262,-964.40511,-0.12398,-0.03138,-964.43947,-0.13483,-0.03306,1553.900638474,-1363.70707,-0.1579,-0.11105
22328,22489,c1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,IZYBOXLUOASWJK-BUHFOSPRSA-N,-5.276,297.15762,-40.6224,540.86816,6.28278,-1074.99787,-0.12027,-0.03738,-1075.04205,-0.1326,-0.04546,1816.575172645,-1023.96313,-0.11804,-0.04206
22329,22490,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,JBHYWMKWURBTLG-BUHFOSPRSA-N,-3.739,339.69091,-35.82486,599.99525,6.76802,-2045.34769,-0.1606,-0.10718,-2045.38343,-0.15324,-0.10473,2681.155319689,-1393.39697,-0.14945,-0.0616
22330,22491,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JBOAEQOMFBLBOD-BUHFOSPRSA-N,-2.703,347.62601,-61.4126,613.64017,6.88001,-1552.08173,-0.15582,-0.10273,-1552.14129,-0.15027,-0.1058,2701.471979934,-2045.34669,-0.16015,-0.09086
22331,22492,Oc1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,JBZDWTXZIXPDES-BUHFOSPRSA-N,-3.483,283.53998,-17.33188,521.95334,6.12755,-1294.25249,-0.14539,-0.06265,-1294.26754,-0.13734,-0.05712,1792.575796665,-1095.94992,-0.13743,-0.05232
22332,22493,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,JCDXDKJWUOZYHK-BUHFOSPRSA-N,-3.194,496.70283,-52.76052,790.92399,8.33494,-4539.03125,-0.20752,-0.15193,-4539.08671,-0.18253,-0.13254,6892.646120608,-1130.29802,-0.11976,-0.03872
22333,22494,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)c(N)c4N,JCRPCODLEVTCCH-BUHFOSPRSA-N,-4.042,271.82877,-39.40033,500.15799,5.94868,-1099.11407,-0.12513,-0.05038,-1099.15561,-0.12685,-0.04043,1686.028344113,-2668.75614,-0.17125,-0.12168
22334,22495,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,JEWNSYRZFCMWCM-BUHFOSPRSA-N,-3.723,440.25937,-44.18045,743.43804,7.94523,-3915.61036,-0.19709,-0.14109,-3915.65653,-0.17037,-0.12365,5552.160729845,-1740.50596,-0.16627,-0.11061
22335,22496,c1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,JEYFKVLDZGXIPP-BUHFOSPRSA-N,-4.407,277.46654,-16.47649,510.87791,6.03666,-1195.10519,-0.14158,-0.05607,-1195.11901,-0.13632,-0.05321,1672.177832746,-2668.77647,-0.17406,-0.11152
22336,22497,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,JGBFEQIHHYKFJY-BUHFOSPRSA-N,-3.573,430.85763,-60.27071,748.92728,7.99028,-3292.19379,-0.18344,-0.11715,-3292.25572,-0.16623,-0.10323,4376.213516699,-3292.19664,-0.18363,-0.13156
22337,22498,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,JGNDPDPQGUIQFL-BUHFOSPRSA-N,-3.688,395.83047,-78.78246,696.1723,7.55733,-1928.87277,-0.17167,-0.12538,-1928.95089,-0.16535,-0.12434,3718.400676177,-1740.48923,-0.17665,-0.13547
22338,22499,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,JJWDEYLMPRDJKD-BUHFOSPRSA-N,-3.743,328.63952,-50.82116,582.30878,6.62288,-1363.69984,-0.15173,-0.10086,-1363.74524,-0.14746,-0.10424,2278.277119666,-1363.69905,-0.15881,-0.10988
22339,22500,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,JKLAYIPRHQCUHO-BUHFOSPRSA-N,-3.394,343.45239,-43.65932,614.04866,6.88336,-2045.34821,-0.15976,-0.08591,-2045.39361,-0.14666,-0.08018,2488.926708421,-2668.7766,-0.17385,-0.11382
22340,22501,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,JLCZURWOKNQYRB-BUHFOSPRSA-N,-1.847,261.02709,-28.50155,486.38295,5.83563,-948.81035,-0.12113,-0.03746,-948.83819,-0.12836,-0.04429,1421.219969143,-1393.39349,-0.14955,-0.06743
22341,22502,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,JMQYRNRHXQZATO-BUHFOSPRSA-N,-3.509,372.37369,-66.84572,657.67436,7.24138,-1740.49216,-0.16459,-0.10952,-1740.55523,-0.15932,-0.10971,3172.270719199,-1928.85764,-0.16912,-0.11269
22342,22503,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JPFKKGRVVKCSDK-BUHFOSPRSA-N,-2.267,366.28811,-65.08668,633.34545,7.04172,-1740.48556,-0.16511,-0.12203,-1740.54838,-0.1603,-0.11947,3199.832872468,-1363.71305,-0.1541,-0.0987
22343,22504,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,JRWGVAYZHAFOHW-BUHFOSPRSA-N,-3.228,296.61404,-42.63436,539.28507,6.26979,-1075.00137,-0.11406,-0.03201,-1075.04795,-0.1282,-0.04049,1797.538760924,-1740.49608,-0.17514,-0.1274
22344,22505,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JSRJUDQLMPYWQZ-BUHFOSPRSA-N,-1.497,267.38704,-40.26188,497.09256,5.92352,-1023.95989,-0.11664,-0.0373,-1024.00184,-0.12427,-0.04589,1532.263887754,-1740.47777,-0.16411,-0.11974
22345,22506,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,JSUBOZCVYQIRQK-BUHFOSPRSA-N,-3.418,282.85163,-48.9723,517.26564,6.08908,-1249.42074,-0.12182,-0.05245,-1249.47424,-0.12572,-0.04635,1965.008200389,-1195.10859,-0.14369,-0.05393
22346,22507,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JTOLQTNGJAPJDB-BUHFOSPRSA-N,-0.84,296.33381,-37.92816,539.59018,6.27229,-1175.29551,-0.14863,-0.11389,-1175.3311,-0.14308,-0.11849,1864.647018042,-3915.61557,-0.1957,-0.14031
22347,22508,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,JTRUQAHWLGBGOR-BUHFOSPRSA-N,-5.195,375.42364,-43.23177,658.12067,7.24505,-2668.77609,-0.17286,-0.11129,-2668.82044,-0.15276,-0.10181,3397.060100036,-1552.07901,-0.15373,-0.1022
22348,22509,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,JUAAZYGLXIKYJI-BUHFOSPRSA-N,-5.099,299.88653,-35.46188,547.78782,6.33957,-1175.3156,-0.14679,-0.09013,-1175.34718,-0.14737,-0.0956,1878.805715189,-2045.35546,-0.15767,-0.10368
22349,22510,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,JUWFVYUSSDAUQZ-BUHFOSPRSA-N,-4.017,272.33581,-41.19154,502.45836,5.96756,-1099.1142,-0.12073,-0.03632,-1099.15732,-0.12777,-0.03499,1691.912544463,-1294.24545,-0.1454,-0.06494
22350,22511,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,JVXUKVMPDZZEJN-BUHFOSPRSA-N,-3.413,266.971,-38.01861,492.42282,5.8852,-1023.9609,-0.12846,-0.04108,-1024.00079,-0.12984,-0.03692,1549.429266293,-3292.18452,-0.18608,-0.12112
22351,22512,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4,JWIXINRWXOEBSC-BUHFOSPRSA-N,-4.031,288.13918,-41.93919,528.20008,6.17882,-1019.70314,-0.11871,-0.03146,-1019.74747,-0.13347,-0.04072,1659.932994702,-1074.99897,-0.12232,-0.03937
22352,22513,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,JWVFRDPLLXWNOI-BUHFOSPRSA-N,-3.634,299.88819,-35.89951,549.47728,6.35343,-1175.31611,-0.14737,-0.09058,-1175.34854,-0.1476,-0.0953,1859.936612691,-1363.70054,-0.16214,-0.11598
22353,22514,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,JXLPIQSWSGVFFH-BUHFOSPRSA-N,-4.995,277.13879,-44.85504,507.13464,6.00594,-1174.26661,-0.12295,-0.05014,-1174.31432,-0.12483,-0.04042,1816.126541254,-1099.11076,-0.12439,-0.04692
22354,22515,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JXOKKZFSNFJVMW-BUHFOSPRSA-N,-1.512,370.37801,-59.77928,639.79077,7.09462,-1740.51375,-0.17041,-0.13138,-1740.56764,-0.1677,-0.13174,3233.63209541,-1740.51328,-0.17156,-0.13223
22355,22516,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,JYWIPNPJFDEXJL-BUHFOSPRSA-N,-3.668,290.21477,-17.17706,532.11472,6.21094,-1393.39283,-0.14972,-0.06159,-1393.40817,-0.13971,-0.05523,1945.933527254,-1095.95607,-0.13839,-0.05337
22356,22517,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,JZTCSSOQLCPUAF-BUHFOSPRSA-N,-3.432,296.80165,-30.70268,542.3044,6.29457,-1421.92681,-0.14424,-0.07275,-1421.95718,-0.13946,-0.07393,1802.651710593,-909.10644,-0.13108,-0.03229
22357,22518,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,JZZWZNGYSZRKSZ-BUHFOSPRSA-N,-3.811,279.08956,-36.48801,514.29268,6.06468,-964.40529,-0.12544,-0.03081,-964.44319,-0.13816,-0.03309,1549.28675176,-1552.11046,-0.15976,-0.115
22358,22519,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,KDBBUVNNJUYUIC-BUHFOSPRSA-N,-5.254,314.52877,-48.10005,567.41539,6.50065,-1185.59658,-0.11772,-0.03837,-1185.65039,-0.13112,-0.0363,2104.537127705,-1363.72489,-0.15453,-0.10035
22359,22520,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,KDODOOCFSDTEQT-BUHFOSPRSA-N,-2.122,418.70359,-48.77197,712.66932,7.69272,-3292.19307,-0.1866,-0.13422,-3292.24444,-0.16715,-0.12079,4496.755056735,-1552.09812,-0.16031,-0.1026
22360,22521,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,KDXPIWYGSSDMSC-BUHFOSPRSA-N,-4.981,288.13567,-51.27464,525.00246,6.15258,-1324.57285,-0.11959,-0.05027,-1324.62931,-0.12513,-0.04631,2118.973824293,-2668.76525,-0.17227,-0.12549
22361,22522,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,KDZBMNMAEHTEAW-BUHFOSPRSA-N,-4.023,466.61704,-59.93186,770.75907,8.16945,-3915.60435,-0.19622,-0.13827,-3915.66759,-0.17389,-0.12057,5597.310492452,-1294.25407,-0.1468,-0.06225
22362,22523,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KEZHPODYCVZNAV-BUHFOSPRSA-N,-1.103,295.14271,-25.41885,528.56115,6.18178,-1421.92317,-0.14872,-0.08057,-1421.94906,-0.14502,-0.08175,1874.570490238,-1195.10215,-0.14356,-0.05093
22363,22524,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,KGGQRKFXBVYFQF-BUHFOSPRSA-N,-3.372,486.23124,-52.09376,789.79355,8.32566,-4539.022,-0.20575,-0.14826,-4539.0765,-0.18055,-0.12908,6857.179091844,-1019.70303,-0.12011,-0.03325
22364,22525,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,KGXKTVOGMXEHPG-BUHFOSPRSA-N,-1.718,279.03788,-35.08731,514.82783,6.06907,-964.40462,-0.12265,-0.03273,-964.44256,-0.13477,-0.0351,1548.359454869,-3915.60054,-0.19322,-0.13893
22365,22526,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,KHDXQNUBWNQJAI-BUHFOSPRSA-N,-1.08,346.73884,-54.2965,605.9177,6.81663,-1552.10749,-0.16196,-0.11968,-1552.1579,-0.15797,-0.11816,2706.056633888,-1393.38882,-0.1497,-0.06657
22366,22527,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,KIMUZEWIFQPCSD-BUHFOSPRSA-N,-3.273,344.52857,-49.97366,606.65051,6.82264,-1552.11727,-0.16358,-0.12332,-1552.16184,-0.16229,-0.12415,2743.940366421,-1099.11431,-0.12041,-0.04813
22367,22528,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,KKARHHSMZLZJKQ-BUHFOSPRSA-N,-3.722,276.96671,-17.72361,511.36496,6.04066,-1195.10643,-0.14238,-0.05996,-1195.12181,-0.13667,-0.05618,1659.402378474,-964.40466,-0.124,-0.03139
22368,22529,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,KKDJBLZBXNFLAO-BUHFOSPRSA-N,-1.264,283.7179,-15.66035,519.66898,6.1088,-1294.25176,-0.14645,-0.05664,-1294.26463,-0.13973,-0.05318,1816.707707496,-1074.9972,-0.12028,-0.03738
22369,22530,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,KKHOAHODRMBTOY-BUHFOSPRSA-N,-5.213,284.25491,-16.80326,523.31827,6.13875,-1294.2569,-0.14822,-0.05624,-1294.2712,-0.14103,-0.05179,1813.102204649,-2045.34734,-0.16063,-0.10718
22370,22531,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KKYLDQOQEICTEJ-BUHFOSPRSA-N,-2.876,277.54798,-45.20584,509.6596,6.02666,-1174.26894,-0.11985,-0.03823,-1174.31727,-0.12735,-0.03506,1822.473580831,-1552.08199,-0.15596,-0.10279
22371,22532,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,KLHYBTUHELELGI-BUHFOSPRSA-N,-3.548,297.84773,-44.42664,543.83693,6.30715,-1075.00069,-0.12413,-0.03283,-1075.04948,-0.13722,-0.03375,1832.672946581,-1294.25224,-0.14542,-0.06265
22372,22533,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,KLXVPEWWYOGLOQ-BUHFOSPRSA-N,-3.373,297.70099,-48.45688,542.0737,6.29268,-1075.00187,-0.12233,-0.03094,-1075.05295,-0.13716,-0.03155,1817.016628374,-4539.03051,-0.20753,-0.15181
22373,22534,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,KMAXVQMEZOUYEE-BUHFOSPRSA-N,-3.079,287.71943,-50.14414,523.68098,6.14173,-1324.57405,-0.11886,-0.0521,-1324.62888,-0.12299,-0.04636,2109.873121569,-1099.114,-0.12514,-0.05045
22374,22535,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,KMTHWMOSIAXLDY-BUHFOSPRSA-N,-5.14,277.2299,-18.14446,510.83302,6.03629,-1195.10323,-0.14147,-0.05944,-1195.11936,-0.13558,-0.05581,1661.191929375,-3915.6098,-0.19704,-0.14112
22375,22536,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KOLOVJYLLTUJDD-BUHFOSPRSA-N,-0.812,288.5437,-41.13533,526.72066,6.16668,-1019.70362,-0.11864,-0.0299,-1019.74699,-0.13192,-0.03148,1675.95272206,-1195.10492,-0.14155,-0.05607
22376,22537,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,KOOBIPOEMOLDRE-BUHFOSPRSA-N,-3.625,261.51989,-30.94887,486.04616,5.83287,-948.80896,-0.11886,-0.03123,-948.83924,-0.12759,-0.03542,1425.932278083,-3292.19372,-0.18355,-0.11721
22377,22538,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,KOPWIIHYPBPECB-BUHFOSPRSA-N,-1.747,405.42273,-40.55821,693.20554,7.53298,-3292.18844,-0.18172,-0.13083,-3292.22855,-0.16495,-0.12206,4606.532356391,-1928.87356,-0.17179,-0.1254
22378,22539,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,KOZYPDCORWFGDG-BUHFOSPRSA-N,-5.348,297.67413,-45.60351,541.26858,6.28607,-1075.0,-0.11594,-0.03083,-1075.04831,-0.12876,-0.03885,1806.696673232,-1363.69985,-0.15182,-0.10085
22379,22540,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KPKRDPUODVJYER-BUHFOSPRSA-N,-1.252,306.28445,-48.67666,555.99496,6.40692,-1130.29993,-0.11995,-0.03598,-1130.35172,-0.13403,-0.0357,1961.414783281,-2045.34781,-0.15982,-0.08591
22380,22541,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,KRRVIAQSUZGIPS-BUHFOSPRSA-N,-4.091,410.737,-45.76746,682.10991,7.44192,-3292.17692,-0.18275,-0.12839,-3292.2242,-0.16422,-0.11703,4640.906042299,-948.81039,-0.12114,-0.03748
22381,22542,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,KSGZGTLVPCPMHL-BUHFOSPRSA-N,-3.635,306.04148,-44.65422,554.36313,6.39353,-1130.2973,-0.11689,-0.03626,-1130.34687,-0.13023,-0.04065,1949.180883995,-1740.49311,-0.16452,-0.10953
22382,22543,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,KSJDTOPRHJQIAB-BUHFOSPRSA-N,-3.417,354.75667,-61.53344,623.16849,6.9582,-1552.09943,-0.15918,-0.10733,-1552.15266,-0.15224,-0.10802,2672.68337815,-1740.48614,-0.16507,-0.1221
22383,22544,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,KSJPXMWLFBQXBJ-BUHFOSPRSA-N,-3.34,271.90605,-39.17355,501.839,5.96248,-1099.11581,-0.12023,-0.04354,-1099.1567,-0.12567,-0.03646,1685.316679605,-1075.00066,-0.1141,-0.03199
22384,22545,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,KVRMXDUWQZLOCR-BUHFOSPRSA-N,-5.021,288.26453,-40.0985,528.50346,6.18131,-1019.70113,-0.12013,-0.03305,-1019.74399,-0.13319,-0.04067,1673.264854661,-1023.95976,-0.11662,-0.03733
22385,22546,c1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,KWCFROYEHIOMFS-BUHFOSPRSA-N,-3.649,255.90858,-25.30763,478.56444,5.77147,-873.65476,-0.12255,-0.0419,-873.67883,-0.12773,-0.04766,1286.284824522,-1249.42069,-0.12178,-0.0525
22386,22547,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,KWRMDEVZSNTYFR-BUHFOSPRSA-N,-3.573,408.31456,-45.55004,698.96523,7.58025,-3292.18445,-0.18491,-0.13327,-3292.23175,-0.16432,-0.12142,4513.682408681,-1175.2956,-0.14863,-0.11389
22387,22548,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,KXEFBJZHSYVTNA-BUHFOSPRSA-N,-3.55,301.90065,-40.07222,551.69651,6.37165,-1175.30783,-0.14708,-0.08775,-1175.3453,-0.14418,-0.09335,1815.79340702,-2668.77568,-0.17287,-0.11092
22388,22549,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,KYLZZCKSQJTORM-BUHFOSPRSA-N,-3.657,277.10326,-43.94989,509.95422,6.02908,-1174.27033,-0.11893,-0.04578,-1174.31693,-0.12509,-0.04048,1815.018929267,-1175.31566,-0.14679,-0.09016
22389,22550,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KYUTUJFYQXZQTD-BUHFOSPRSA-N,-1.072,394.16449,-72.97839,677.29157,7.40238,-1928.89728,-0.17381,-0.12535,-1928.96516,-0.17126,-0.12657,3716.847043637,-1099.11397,-0.12074,-0.03634
22390,22551,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,LACGZCJZUGSSPY-BUHFOSPRSA-N,-5.309,420.30981,-50.61083,695.51737,7.55195,-3292.18752,-0.18489,-0.12468,-3292.24077,-0.16545,-0.11166,4556.958695163,-1023.96076,-0.12842,-0.04112
22391,22552,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,LAKAYCRHGHOCDH-BUHFOSPRSA-N,-5.153,282.88094,-50.57777,516.05308,6.07913,-1249.41843,-0.12022,-0.04784,-1249.47301,-0.12403,-0.04057,1961.772002529,-1019.70292,-0.11872,-0.03147
22392,22553,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,LAOFYXMGAJTJND-BUHFOSPRSA-N,-3.736,289.25161,-42.32984,528.54104,6.18162,-1019.70194,-0.12147,-0.03018,-1019.74736,-0.13471,-0.03394,1684.550756909,-1175.31616,-0.14729,-0.09057
22393,22554,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LATQKXGHABKTNN-BUHFOSPRSA-N,-0.754,287.55697,-36.25223,523.29447,6.13856,-1019.70298,-0.1206,-0.03287,-1019.74287,-0.13227,-0.03312,1684.433128173,-1174.26665,-0.12297,-0.05017
22394,22555,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4,LBCXNDMZPRRANX-BUHFOSPRSA-N,-5.293,277.43163,-17.44639,512.40837,6.04922,-1195.11132,-0.14155,-0.05951,-1195.12629,-0.13574,-0.05591,1654.89358147,-1740.5146,-0.17037,-0.13134
22395,22556,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,LBPWHTLWQBZKMX-BUHFOSPRSA-N,-3.365,392.00523,-76.95481,674.80331,7.38196,-1928.87048,-0.16918,-0.11235,-1928.9458,-0.16347,-0.11226,3685.375164761,-1393.39272,-0.14975,-0.06159
22396,22557,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,LCKOOZDWVFKGOP-BUHFOSPRSA-N,-3.559,431.94078,-56.63357,729.20613,7.82843,-3292.18883,-0.18243,-0.12279,-3292.247,-0.16613,-0.11126,4472.292834785,-1421.92636,-0.14422,-0.07279
22397,22558,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,LDZBHHIGVFLZHJ-BUHFOSPRSA-N,-4.045,279.15477,-34.20217,513.43881,6.05767,-964.40204,-0.11742,-0.03271,-964.43844,-0.1285,-0.0412,1537.955629643,-964.40508,-0.12545,-0.03082
22398,22559,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LEEUSZAEUMITJQ-BUHFOSPRSA-N,-1.715,279.33442,-34.94825,513.90615,6.06151,-964.40165,-0.12497,-0.03688,-964.43897,-0.13713,-0.04542,1546.62882245,-1185.59595,-0.11773,-0.03839
22399,22560,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,LEZBHZXINUTLFS-BUHFOSPRSA-N,-3.57,372.47056,-38.26576,650.25731,7.18051,-2668.78079,-0.17098,-0.10855,-2668.81943,-0.1554,-0.10213,3490.924555049,-3292.19307,-0.1867,-0.13406
22400,22561,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,LFKLNIRLLJDQCZ-BUHFOSPRSA-N,-5.316,322.32227,-48.77524,575.17734,6.56435,-1363.69595,-0.15771,-0.11221,-1363.74203,-0.15043,-0.11637,2260.370268189,-1324.57287,-0.11957,-0.05032
22401,22562,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,LGIKDEIUAXKHIR-BUHFOSPRSA-N,-0.742,277.3662,-33.01038,511.15693,6.03895,-964.40221,-0.12469,-0.03656,-964.43539,-0.13481,-0.04532,1548.960800151,-3915.60356,-0.19627,-0.13828
22402,22563,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,LIDBNPALAUWIIT-BUHFOSPRSA-N,-3.413,272.03111,-39.28958,502.32913,5.9665,-1099.11688,-0.11487,-0.04032,-1099.1576,-0.12421,-0.03574,1682.649774921,-1421.92294,-0.14864,-0.0806
22403,22564,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LINYRKQIYQKTNB-BUHFOSPRSA-N,-0.811,297.21127,-42.96912,539.89634,6.27481,-1075.0024,-0.12141,-0.0324,-1075.04926,-0.13437,-0.03203,1823.650017473,-4539.01939,-0.20582,-0.14837
22404,22565,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,LIPLHZOPGKEYJN-BUHFOSPRSA-N,-5.21,263.86776,-17.40941,491.41179,5.8769,-996.81082,-0.13483,-0.04965,-996.82546,-0.13434,-0.05058,1409.230438763,-964.40442,-0.12266,-0.0327
22405,22566,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LJSVEYXNRZMISN-BUHFOSPRSA-N,-1.225,269.28354,-27.94789,498.83949,5.93786,-909.10495,-0.1261,-0.03374,-909.134,-0.13519,-0.03536,1428.525863241,-1552.10785,-0.16203,-0.11961
22406,22567,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,LKFCXQISQRDDPM-BUHFOSPRSA-N,-2.714,270.84396,-17.39064,500.7775,5.95377,-1095.9599,-0.13936,-0.05215,-1095.9746,-0.13673,-0.05122,1541.43488247,-1552.11772,-0.16349,-0.12331
22407,22568,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,LKGUOHRQELHJGO-BUHFOSPRSA-N,-3.61,305.77803,-50.45166,554.37866,6.39366,-1130.30088,-0.12161,-0.0344,-1130.35409,-0.13621,-0.03358,1958.640479411,-1195.10626,-0.14238,-0.05998
22408,22569,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)S(=O)(=O)O,LKRAVPRNWMPYIE-BUHFOSPRSA-N,-2.577,266.71547,-37.67376,493.23578,5.89187,-1023.96133,-0.12383,-0.04523,-1024.00007,-0.12765,-0.04454,1538.6014248,-1294.2513,-0.14655,-0.05667
22409,22570,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(O)c4O,LMBOVAAWLPTSHH-BUHFOSPRSA-N,-3.756,450.50923,-43.93595,737.02393,7.89259,-3915.62424,-0.19712,-0.14164,-3915.66878,-0.17529,-0.12564,5670.987739364,-1294.25648,-0.1482,-0.05626
22410,22571,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,LNKMDWNLPCBACN-BUHFOSPRSA-N,-3.37,434.14868,-59.71568,722.15674,7.77058,-3292.17924,-0.18489,-0.12418,-3292.24226,-0.16518,-0.10986,4478.69924815,-1174.26895,-0.11983,-0.03825
22411,22572,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,LORWAPKSKFZVRJ-BUHFOSPRSA-N,-3.382,410.01853,-50.14859,696.90238,7.56332,-3292.17598,-0.18554,-0.13035,-3292.22861,-0.16374,-0.11578,4511.888995641,-1074.99998,-0.12409,-0.03282
22412,22573,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,LOXNWLRBQBZBHO-BUHFOSPRSA-N,-4.016,406.29995,-43.5214,690.29706,7.50911,-3292.19963,-0.18646,-0.11999,-3292.24448,-0.16281,-0.10474,4466.641318283,-1075.00118,-0.12231,-0.03091
22413,22574,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,LQWGLZPMHVSBMN-BUHFOSPRSA-N,-3.556,283.96545,-16.92432,520.51651,6.11576,-1294.2534,-0.14575,-0.06138,-1294.26788,-0.13803,-0.05621,1801.952536416,-1324.57409,-0.11886,-0.05214
22414,22575,Oc1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,LQWZHGUZLWSRCM-BUHFOSPRSA-N,-3.258,368.43647,-72.98941,637.9548,7.07955,-1740.46726,-0.17001,-0.12308,-1740.54111,-0.1593,-0.11729,3189.430065009,-1195.10296,-0.1415,-0.0594
22415,22576,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,LREKELGEESTDHZ-BUHFOSPRSA-N,-3.769,277.41058,-17.42015,510.74378,6.03556,-1195.10708,-0.1425,-0.05889,-1195.12199,-0.13728,-0.05568,1668.694242896,-1019.70332,-0.11867,-0.0299
22416,22577,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,LRPBOKVTFVVGTF-BUHFOSPRSA-N,-1.721,283.50134,-16.27834,519.98281,6.11138,-1294.24686,-0.14646,-0.06534,-1294.26059,-0.13921,-0.06475,1814.094297821,-948.80903,-0.11881,-0.03128
22417,22578,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,LRQRRGNXBNHOON-BUHFOSPRSA-N,-3.839,270.8591,-17.39437,502.59803,5.96871,-1095.96416,-0.13842,-0.05356,-1095.97888,-0.13519,-0.05243,1528.09639036,-3292.18857,-0.18171,-0.1309
22418,22579,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,LSPXVTIIWKWLHE-BUHFOSPRSA-N,-3.384,316.02709,-48.77171,572.94496,6.54603,-1185.59587,-0.12049,-0.03946,-1185.65041,-0.13295,-0.0364,2115.025298557,-1074.99936,-0.11598,-0.03079
22419,22580,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,LSSZYTQUVMCZSJ-BUHFOSPRSA-N,-3.651,287.73931,-40.01955,527.0945,6.16974,-1019.70364,-0.12677,-0.03393,-1019.74514,-0.13921,-0.03526,1692.238729878,-1130.29963,-0.11997,-0.03599
22420,22581,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,LUJJPUBHQLVRTG-BUHFOSPRSA-N,-3.683,271.96827,-41.66934,502.69339,5.96949,-1099.11762,-0.11661,-0.03686,-1099.16094,-0.12448,-0.04393,1664.849510363,-3292.17696,-0.18271,-0.12843
22421,22582,O=C(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,LURYMUGRMIRGHB-BUHFOSPRSA-N,-3.818,283.06103,-49.39897,519.35737,6.10625,-1249.41909,-0.11511,-0.04814,-1249.47302,-0.1227,-0.04603,1963.019975137,-1130.29693,-0.11691,-0.03628
22422,22583,Oc1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,LYADVIQTXYNPDY-BUHFOSPRSA-N,-2.997,266.20845,-32.8802,493.51273,5.89415,-1023.962,-0.12288,-0.04887,-1023.99545,-0.12659,-0.04414,1551.215309479,-1552.09984,-0.15926,-0.10731
22423,22584,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,LYPPZOJYNDFSQC-BUHFOSPRSA-N,-3.103,277.23048,-17.18653,510.9169,6.03698,-1195.09855,-0.14145,-0.05374,-1195.11365,-0.1362,-0.05131,1675.84051965,-1099.11575,-0.12023,-0.04358
22424,22585,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)c(F)c4,LYXVJJBDOFPANP-BUHFOSPRSA-N,-5.215,371.50028,-38.25172,647.21023,7.15551,-2668.77564,-0.17272,-0.12189,-2668.81284,-0.1607,-0.1137,3669.174930799,-1019.70092,-0.12014,-0.03307
22425,22586,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)S(=O)(=O)O,LZURMMMWWVGKRJ-BUHFOSPRSA-N,-3.395,284.12462,-15.62521,521.78271,6.12615,-1294.25804,-0.14691,-0.0563,-1294.27077,-0.13992,-0.0523,1811.402870507,-873.65472,-0.12259,-0.0419
22426,22587,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,MACOYBKUXFNCBB-BUHFOSPRSA-N,-3.578,273.09273,-47.37123,506.67263,6.00215,-1099.11228,-0.11339,-0.03453,-1099.16283,-0.12324,-0.03797,1668.761755772,-3292.18458,-0.18493,-0.13324
22427,22588,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,MAGMWEHCEXPMOY-BUHFOSPRSA-N,-3.976,272.9183,-45.54043,503.35131,5.97489,-1099.11066,-0.11895,-0.03759,-1099.1587,-0.12595,-0.03719,1683.595147725,-1175.30789,-0.14696,-0.08778
22428,22589,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MAOYAUBBIYQZMC-BUHFOSPRSA-N,-1.095,297.14565,-43.43193,539.8399,6.27434,-1075.00118,-0.12056,-0.03374,-1075.04875,-0.13358,-0.03232,1823.675006937,-1174.27036,-0.11894,-0.04582
22429,22590,Oc1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,MBMVBTFPJNKDRD-BUHFOSPRSA-N,-3.046,301.86888,-39.70586,552.78935,6.38062,-1175.30638,-0.1445,-0.08672,-1175.34246,-0.14147,-0.09339,1813.958783257,-1928.89814,-0.17398,-0.12525
22430,22591,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,MBUXCTCMILZSFD-BUHFOSPRSA-N,-0.827,277.2835,-41.20773,510.88924,6.03675,-1174.26742,-0.1177,-0.04896,-1174.31115,-0.12491,-0.04603,1834.772365347,-3292.18756,-0.18489,-0.12467
22431,22592,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,MCYMSSNCOGAOTQ-BUHFOSPRSA-N,-3.461,484.58034,-50.51547,790.33409,8.33009,-4539.02334,-0.20642,-0.14983,-4539.07525,-0.18084,-0.13021,6856.281331182,-1249.41843,-0.12021,-0.04787
22432,22593,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,MEWRVIDBECYCAJ-BUHFOSPRSA-N,-0.789,369.43267,-68.34225,647.13974,7.15493,-1740.48094,-0.16488,-0.1191,-1740.54673,-0.16169,-0.12067,3221.469346628,-1019.7017,-0.12144,-0.0302
22433,22594,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,MFFIDBWIDQOLFS-BUHFOSPRSA-N,-3.581,314.68372,-49.94628,565.69701,6.48655,-1185.59795,-0.11757,-0.03721,-1185.65241,-0.1308,-0.03627,2106.302347322,-1019.7027,-0.12059,-0.03289
22434,22595,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,MFLAPNMADWRTMH-BUHFOSPRSA-N,-3.662,319.59832,-44.04309,577.07148,6.57989,-1363.71177,-0.15592,-0.11447,-1363.75197,-0.1539,-0.11502,2254.27289362,-1195.11109,-0.14156,-0.0595
22435,22596,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,MGIHCBPAVNLNNP-BUHFOSPRSA-N,-3.61,296.80922,-14.24724,538.87747,6.26644,-1492.53887,-0.15404,-0.06841,-1492.55036,-0.14299,-0.06519,2111.708348866,-1928.87151,-0.1691,-0.11236
22436,22597,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,MIDRKAURANFALC-BUHFOSPRSA-N,-5.115,277.20319,-40.9609,507.89185,6.01215,-1174.26632,-0.12293,-0.053,-1174.31029,-0.12632,-0.04629,1836.874986417,-3292.18886,-0.18245,-0.12281
22437,22598,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,MKJXJPFZAGFAMB-BUHFOSPRSA-N,-5.171,284.30569,-16.44988,520.96946,6.11948,-1294.25574,-0.14713,-0.05617,-1294.26964,-0.13996,-0.05236,1813.123745421,-964.40185,-0.11749,-0.03268
22438,22599,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,MMIHLLYQTDNNBG-BUHFOSPRSA-N,-5.317,296.06858,-42.18797,537.58335,6.25582,-1075.00238,-0.12001,-0.03518,-1075.04848,-0.13341,-0.03288,1814.175959883,-964.40144,-0.12497,-0.03687
22439,22600,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,MPJKGKSMURHERT-BUHFOSPRSA-N,-3.106,277.56381,-17.64684,511.25781,6.03978,-1195.10566,-0.14286,-0.05396,-1195.12114,-0.13743,-0.05122,1671.343256729,-2668.78038,-0.17109,-0.10834
22440,22601,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,MRXHJJGUZWPWNR-BUHFOSPRSA-N,-4.042,276.95148,-16.42031,509.76255,6.0275,-1195.10053,-0.142,-0.0543,-1195.11448,-0.13726,-0.05256,1679.658634735,-1363.69598,-0.15768,-0.11225
22441,22602,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,MWEFNNCBUKQYCG-BUHFOSPRSA-N,-4.038,264.15722,-18.60011,492.76613,5.88802,-996.81229,-0.13418,-0.05337,-996.82851,-0.13278,-0.05335,1396.411202704,-964.40158,-0.12475,-0.03655
22442,22603,Oc1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,MXHVDWUZSYQGKF-BUHFOSPRSA-N,-3.088,271.88762,-39.66485,501.92428,5.96318,-1099.11582,-0.1198,-0.04617,-1099.15695,-0.12546,-0.04031,1684.834477774,-1099.11669,-0.11492,-0.04034
22443,22604,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,MXVBQAYFIFCVSJ-BUHFOSPRSA-N,-5.129,302.89916,-13.7191,547.15515,6.33438,-1591.67915,-0.15784,-0.07229,-1591.69026,-0.14471,-0.06628,2262.584138312,-1075.00183,-0.12142,-0.03241
22444,22605,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,MYZDFELMHVVVSE-BUHFOSPRSA-N,-3.741,346.69387,-56.25066,607.35567,6.82843,-1552.0928,-0.15756,-0.1021,-1552.14611,-0.15492,-0.10488,2760.768592283,-996.81087,-0.13478,-0.04967
22445,22606,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4O,NAGGWMXIIQFDST-BUHFOSPRSA-N,-3.711,270.37005,-30.89788,502.62062,5.96889,-909.09919,-0.11278,-0.03489,-909.131,-0.12229,-0.04395,1397.923072815,-909.10479,-0.12606,-0.03373
22446,22607,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,NALFUKLMXNSECV-BUHFOSPRSA-N,-1.053,510.82379,-54.16808,823.2765,8.60045,-5162.40601,-0.20871,-0.15864,-5162.46273,-0.18338,-0.14277,8263.226397973,-1095.9599,-0.13938,-0.05219
22447,22608,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,NAPKUGPMOBGXLX-BUHFOSPRSA-N,-4.02,255.83404,-25.72193,478.76101,5.77308,-873.65621,-0.12412,-0.04119,-873.68064,-0.12939,-0.04705,1286.110495306,-1130.30047,-0.12164,-0.03442
22448,22609,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,NCNPAUKIZCZCDJ-BUHFOSPRSA-N,-3.989,337.37513,-47.30252,601.76154,6.78252,-1552.11634,-0.16507,-0.1249,-1552.15829,-0.16263,-0.12424,2719.470291715,-1023.96091,-0.12389,-0.0453
22449,22610,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,NEAJHJOIJRQGQC-BUHFOSPRSA-N,-1.049,272.38361,-42.50675,499.66676,5.94465,-1099.11058,-0.12484,-0.04487,-1099.15494,-0.12782,-0.03699,1690.347634624,-3915.62356,-0.19711,-0.14163
22450,22611,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,NFAOZTFAHOBCRJ-BUHFOSPRSA-N,-3.805,342.28761,-60.07706,602.17559,6.78592,-1552.08855,-0.16996,-0.12122,-1552.14692,-0.15971,-0.12001,2679.724031771,-3292.17925,-0.18503,-0.12418
22451,22612,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,NGMVBTGZGADCBE-BUHFOSPRSA-N,-3.413,346.18967,-55.67866,620.87259,6.93936,-1552.10569,-0.16626,-0.12313,-1552.15817,-0.15836,-0.12136,2649.357332972,-3292.17603,-0.18555,-0.13031
22452,22613,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,NGZKUGMEHTZXOW-BUHFOSPRSA-N,-3.416,293.09477,-51.51614,531.2016,6.20345,-1399.72639,-0.11676,-0.05119,-1399.78367,-0.12248,-0.04759,2269.935954566,-3292.19952,-0.18642,-0.12035
22453,22614,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,NHAMAQUOQUEEFU-BUHFOSPRSA-N,-3.691,267.1464,-37.70732,494.02443,5.89835,-1023.95941,-0.12174,-0.03543,-1023.9977,-0.12835,-0.03706,1560.429475081,-1294.25302,-0.14575,-0.06138
22454,22615,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4,NHONJFVGGJCWIT-BUHFOSPRSA-N,-3.82,522.24834,-53.13243,835.3657,8.69966,-5162.42372,-0.21096,-0.16058,-5162.47876,-0.18665,-0.14354,8300.51364362,-1740.4679,-0.17001,-0.12308
22455,22616,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,NKOFNPHHYPVHTA-BUHFOSPRSA-N,-1.075,472.73239,-48.86422,801.75563,8.42383,-4539.00981,-0.20323,-0.14814,-4539.06012,-0.17765,-0.1304,6874.960322104,-1195.10665,-0.14264,-0.05883
22456,22617,O=C(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,NNPZNEWAPSBXGX-BUHFOSPRSA-N,-3.868,269.61854,-27.87982,499.73646,5.94522,-909.10389,-0.1242,-0.03776,-909.13415,-0.13498,-0.04528,1414.18794502,-1294.24652,-0.14647,-0.06535
22457,22618,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,NOSYCRWFVWBBSL-BUHFOSPRSA-N,-2.97,302.01253,-39.54913,545.67069,6.32219,-1175.30478,-0.1452,-0.09036,-1175.34197,-0.14436,-0.09594,1858.9905726,-1095.96417,-0.13845,-0.05356
22458,22619,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NOXYAIXSWYKCNQ-BUHFOSPRSA-N,-2.732,390.06558,-73.2244,669.67491,7.33987,-1928.89024,-0.17569,-0.12716,-1928.95999,-0.17063,-0.12565,3700.613461882,-1185.5954,-0.12051,-0.03947
22459,22620,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,NQBSFCBXSGNOAL-BUHFOSPRSA-N,-0.946,278.77455,-33.13885,515.09055,6.07123,-964.40317,-0.12808,-0.03424,-964.43941,-0.13937,-0.03545,1561.14211614,-1019.70329,-0.12677,-0.03391
22460,22621,Oc1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,NQDJNEUPGRIHMQ-BUHFOSPRSA-N,-3.234,277.7424,-16.9371,511.48663,6.04165,-1195.10945,-0.14375,-0.05216,-1195.1238,-0.13919,-0.04958,1679.448315586,-1099.11745,-0.11659,-0.03687
22461,22622,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,NQFQHPYCFBFQAR-BUHFOSPRSA-N,-3.738,277.65629,-45.67344,510.52339,6.03375,-1174.26684,-0.11815,-0.04233,-1174.31542,-0.12556,-0.03737,1822.773133307,-1249.41893,-0.11508,-0.04817
22462,22623,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,NQJHUULTYUATFQ-BUHFOSPRSA-N,-3.741,272.54399,-45.74544,504.9548,5.98805,-1099.11415,-0.11485,-0.0359,-1099.16234,-0.12283,-0.04356,1659.892343622,-1023.96162,-0.12294,-0.04895
22463,22624,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,NRTJCXBPTCNBCL-BUHFOSPRSA-N,-5.151,341.66454,-38.47806,603.1777,6.79414,-2045.34385,-0.16331,-0.0901,-2045.385,-0.15146,-0.08412,2581.091252634,-1195.09824,-0.14154,-0.0538
22464,22625,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,NSBHWTJFXQVWNZ-BUHFOSPRSA-N,-2.877,386.59759,-49.41561,671.2583,7.35287,-2668.7675,-0.17377,-0.11617,-2668.81946,-0.15923,-0.10693,3455.52899099,-2668.77542,-0.17273,-0.12184
22465,22626,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,NUPWOEXYKVTTSO-BUHFOSPRSA-N,-0.971,275.98108,-28.57329,510.39168,6.03267,-986.90439,-0.13528,-0.08054,-986.92974,-0.13594,-0.09102,1486.027425311,-1294.25757,-0.14694,-0.0563
22466,22627,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,NVNGAUIPQYPYKV-BUHFOSPRSA-N,-3.558,319.92111,-44.09606,570.5488,6.52636,-1363.7091,-0.15694,-0.11766,-1363.74985,-0.15706,-0.12153,2335.838189562,-1099.11222,-0.11339,-0.03458
22467,22628,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,NWPVIVONHYVUAW-BUHFOSPRSA-N,-3.499,270.42906,-17.42068,501.32693,5.95828,-1095.95806,-0.13796,-0.05646,-1095.97289,-0.1349,-0.05503,1533.423641349,-1099.11046,-0.11898,-0.03759
22468,22629,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NXNDKVUVRPYXGR-BUHFOSPRSA-N,-1.533,306.65493,-49.35045,555.60434,6.40372,-1130.29902,-0.11836,-0.03666,-1130.35172,-0.13181,-0.03596,1962.397251395,-1075.00045,-0.12056,-0.0337
22469,22630,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,NYVSNYLGOLEVQS-BUHFOSPRSA-N,-3.695,371.9988,-67.33253,647.88505,7.16105,-1740.49076,-0.16463,-0.10954,-1740.55559,-0.15944,-0.11057,3173.228560965,-1175.30642,-0.14453,-0.08676
22470,22631,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,OAMRAKRGDXBFAZ-BUHFOSPRSA-N,-3.525,283.86977,-16.82639,521.7332,6.12575,-1294.25497,-0.14669,-0.05839,-1294.26943,-0.13922,-0.05411,1803.96929628,-1174.26747,-0.11769,-0.04898
22471,22632,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,OANCTELCOZUULD-BUHFOSPRSA-N,-3.419,287.19175,-41.05063,525.91563,6.16007,-1019.70159,-0.1215,-0.03456,-1019.74408,-0.13499,-0.04436,1667.288623921,-4539.02274,-0.20634,-0.14972
22472,22633,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4,OARKKONEEPTFLX-BUHFOSPRSA-N,-4.033,279.23275,-38.14702,515.18526,6.07201,-964.40403,-0.12255,-0.03485,-964.44348,-0.13626,-0.04471,1532.525282378,-1740.48155,-0.16496,-0.11913
22473,22634,c1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,OBSWMVDKNXCQNV-BUHFOSPRSA-N,-4.795,263.88463,-16.5747,491.05602,5.87398,-996.80853,-0.13349,-0.04857,-996.8222,-0.13321,-0.05037,1413.550834855,-1185.59748,-0.11758,-0.03724
22474,22635,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,ODNYIDOHTOJJCE-BUHFOSPRSA-N,-3.604,341.43545,-38.04986,592.53547,6.7068,-2045.34044,-0.16482,-0.09193,-2045.37999,-0.15262,-0.08634,2649.892548428,-1363.71182,-0.15584,-0.11457
22475,22636,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,OIRGGJJOZMPFKL-BUHFOSPRSA-N,-4.888,373.67156,-40.86263,636.48732,7.06751,-2668.7686,-0.17305,-0.11141,-2668.81113,-0.15637,-0.10083,3569.201669672,-1492.53879,-0.15405,-0.06845
22476,22637,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,OKGYFPSWADYERC-BUHFOSPRSA-N,-4.053,270.25121,-30.31084,499.54954,5.94369,-909.10126,-0.11601,-0.03278,-909.13249,-0.12468,-0.04065,1413.237143434,-1174.26634,-0.12298,-0.05299
22477,22638,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,OKKSPKQGCGELES-BUHFOSPRSA-N,-3.494,366.05606,-65.46317,645.19465,7.13897,-1740.48537,-0.17007,-0.12499,-1740.54871,-0.16151,-0.12203,3137.30541544,-1294.2554,-0.14711,-0.0562
22478,22639,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OKZHMJJRUNJIQW-BUHFOSPRSA-N,-0.789,278.65462,-33.46701,513.10022,6.0549,-964.4033,-0.12135,-0.03629,-964.43906,-0.13361,-0.04518,1538.07337741,-1075.00153,-0.12005,-0.03519
22479,22640,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,OMJMVHKSRKNKLB-BUHFOSPRSA-N,-0.979,297.08274,-45.61801,541.72092,6.28978,-1075.00188,-0.1182,-0.03366,-1075.05161,-0.13258,-0.03245,1808.463770418,-1195.10532,-0.14281,-0.05399
22480,22641,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OOQOBIUJGTXMTG-BUHFOSPRSA-N,-1.094,307.04956,-46.30582,553.49702,6.38642,-1130.29739,-0.11539,-0.03885,-1130.34889,-0.12868,-0.03361,1959.97575546,-1195.10025,-0.14201,-0.05432
22481,22642,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,OOXJEHSRMONYAW-BUHFOSPRSA-N,-1.121,266.70442,-35.78699,493.22913,5.89182,-1023.9609,-0.12188,-0.04301,-1023.99712,-0.12692,-0.03641,1553.343274407,-996.81236,-0.13421,-0.05338
22482,22643,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,OOZBJPOEZPVFIH-BUHFOSPRSA-N,-5.3,456.56055,-60.72412,760.987,8.08925,-3915.58664,-0.19518,-0.13813,-3915.65128,-0.16938,-0.12039,5579.166674759,-1099.11542,-0.11982,-0.04623
22483,22644,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,OPOPVTGXXVKZGA-BUHFOSPRSA-N,-3.457,277.38673,-16.06602,509.08525,6.02195,-1195.10131,-0.14238,-0.05301,-1195.11471,-0.138,-0.05167,1688.090784633,-1591.67908,-0.15788,-0.07232
22484,22645,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,OPPXSDHYDFSGKE-BUHFOSPRSA-N,-5.149,419.13809,-51.21005,723.53008,7.78185,-3292.19892,-0.18491,-0.11686,-3292.25183,-0.16335,-0.10394,4371.824236499,-1552.09314,-0.1575,-0.10209
22485,22646,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,OQARHDDCMUXRJG-BUHFOSPRSA-N,-5.357,305.65037,-45.90044,552.092,6.37489,-1130.29962,-0.12019,-0.03762,-1130.34861,-0.13264,-0.036,1967.501888345,-909.09908,-0.11276,-0.03491
22486,22647,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,ORDYAJJULGFNDJ-BUHFOSPRSA-N,-4.918,395.90084,-78.25602,679.09777,7.4172,-1928.8745,-0.17092,-0.1211,-1928.95149,-0.1652,-0.12066,3698.926518506,-5162.40589,-0.20883,-0.15859
22487,22648,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(N)c4N,OSDBVUIOUTZJTL-BUHFOSPRSA-N,-3.976,325.88638,-46.42171,582.83186,6.62717,-1363.71551,-0.15575,-0.11096,-1363.75776,-0.15532,-0.1149,2266.735569923,-873.65617,-0.1242,-0.04118
22488,22649,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,OSMTZRIWLLEBDN-BUHFOSPRSA-N,-3.784,371.58422,-35.28491,653.09674,7.20382,-2668.77465,-0.17509,-0.12633,-2668.81029,-0.16192,-0.11853,3667.63364731,-1552.11663,-0.16512,-0.12492
22489,22650,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,OTBIRFPDRNDCKD-BUHFOSPRSA-N,-3.408,277.3508,-17.21642,511.23098,6.03956,-1195.10745,-0.14364,-0.05604,-1195.12209,-0.13856,-0.0529,1671.778237659,-1099.11048,-0.1248,-0.04488
22490,22651,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,OUYKDFZUDQKNFR-BUHFOSPRSA-N,-3.26,302.22597,-39.57076,546.10694,6.32578,-1175.30188,-0.14383,-0.09395,-1175.33824,-0.14232,-0.10077,1879.988951397,-1552.0888,-0.16989,-0.12128
22491,22652,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,OWQFDDPBHBXJKA-BUHFOSPRSA-N,-3.812,283.31186,-51.7593,515.93041,6.07812,-1249.41725,-0.12096,-0.044,-1249.47342,-0.12629,-0.03807,1970.631715746,-1552.10598,-0.16629,-0.12311
22492,22653,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4,OYDOODPDDQPHFV-BUHFOSPRSA-N,-5.295,270.63034,-15.77533,501.58269,5.96037,-1095.96162,-0.138,-0.05049,-1095.97429,-0.13563,-0.05062,1541.759083966,-1399.72644,-0.11674,-0.05124
22493,22654,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,OYMDWMBAVVHJAX-BUHFOSPRSA-N,-1.101,289.05279,-38.3829,530.37304,6.19665,-1019.70007,-0.12606,-0.03302,-1019.74339,-0.13792,-0.03445,1698.672477293,-1023.95893,-0.12176,-0.03548
22494,22655,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,OZALVDYXTHCMBD-BUHFOSPRSA-N,-5.329,345.66489,-56.93907,617.30622,6.91009,-1552.09663,-0.15835,-0.10061,-1552.14967,-0.15484,-0.10324,2697.617164832,-5162.42328,-0.21089,-0.16066
22495,22656,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,PCOLNJOOUGVHMS-BUHFOSPRSA-N,-3.213,270.28413,-31.14749,501.37392,5.95866,-909.10064,-0.11441,-0.03434,-909.13294,-0.12432,-0.04336,1397.621163589,-4539.00915,-0.20325,-0.14817
22496,22657,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,PDSIWBFJNJOFPZ-BUHFOSPRSA-N,-3.366,346.61904,-57.52924,605.74775,6.81523,-1552.10456,-0.16396,-0.11358,-1552.15949,-0.16046,-0.11398,2707.32137901,-909.10338,-0.12424,-0.03773
22497,22658,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(N)c4N,PJKVUMAKCZTBGY-BUHFOSPRSA-N,-4.037,366.16363,-67.93113,633.67294,7.04441,-1740.48199,-0.16884,-0.11834,-1740.54919,-0.16325,-0.11628,3203.8001411,-1175.30481,-0.14494,-0.09041
22498,22659,c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,PJTNKCNWPLSLNH-BUHFOSPRSA-N,-3.871,266.70461,-35.20512,493.95657,5.89779,-1023.96413,-0.11792,-0.03595,-1023.99981,-0.12716,-0.03557,1550.82937358,-1928.89114,-0.17555,-0.12714
22499,22660,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,PKIJQROTCQBUSM-BUHFOSPRSA-N,-2.884,450.51525,-46.40074,741.38335,7.92837,-3915.62365,-0.19582,-0.13892,-3915.67037,-0.17525,-0.12234,5676.202384691,-964.40284,-0.1281,-0.03424
22500,22661,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PLGQRYRABFJLRN-BUHFOSPRSA-N,-0.787,271.92466,-41.28809,503.03663,5.97231,-1099.11627,-0.12181,-0.0484,-1099.15964,-0.12615,-0.04434,1669.688007822,-1195.10907,-0.14387,-0.0522
22501,22662,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,PNQMOBZHRIAQTP-BUHFOSPRSA-N,-3.185,267.31678,-40.76959,496.55055,5.91908,-1023.96144,-0.11815,-0.03617,-1024.00385,-0.12589,-0.04391,1531.897760267,-1174.26688,-0.11815,-0.04238
22502,22663,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)c(c4)N,PNYDNYGYTLJAOK-BUHFOSPRSA-N,-3.943,276.73906,-15.63062,509.58502,6.02605,-1195.10289,-0.14191,-0.05423,-1195.1156,-0.13729,-0.05255,1677.17910209,-1099.11403,-0.11484,-0.03591
22503,22664,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,PQGPFKXCAWYABV-BUHFOSPRSA-N,-3.658,277.70566,-48.14351,510.35389,6.03236,-1174.26513,-0.11785,-0.04389,-1174.31628,-0.12357,-0.04354,1808.119390591,-2045.34356,-0.16326,-0.09012
22504,22665,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PQOFXACHCLFMDH-BUHFOSPRSA-N,-0.851,279.64102,-36.86919,515.13882,6.07163,-964.40267,-0.11889,-0.03539,-964.44211,-0.13218,-0.04507,1532.964051394,-2668.76721,-0.17378,-0.11618
22505,22666,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4F,PRBWABOPDFXVCW-BUHFOSPRSA-N,-5.732,305.08317,-45.94243,551.81491,6.37262,-1130.30027,-0.11644,-0.03506,-1130.35161,-0.13065,-0.03353,1949.783143097,-986.90444,-0.13527,-0.08051
22506,22667,Oc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,PSNSZCLYCCXOIF-BUHFOSPRSA-N,-2.887,297.0875,-44.93968,542.11502,6.29301,-1074.9998,-0.11655,-0.03226,-1075.0487,-0.13067,-0.04047,1806.52076735,-1363.7092,-0.15698,-0.11768
22507,22668,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,PUAHNYUXIGGLLO-BUHFOSPRSA-N,-5.308,365.22566,-63.03341,630.64661,7.01957,-1740.49985,-0.17854,-0.13344,-1740.55904,-0.16989,-0.12859,3211.04252319,-1095.95807,-0.13792,-0.05644
22508,22669,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,PVJFACJMWSLWGB-BUHFOSPRSA-N,-4.026,348.38938,-60.00514,615.49696,6.89524,-1552.09538,-0.16665,-0.1187,-1552.15241,-0.15528,-0.11791,2650.930616462,-1130.29884,-0.11837,-0.03668
22509,22670,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,PVJNLWBWWDXNRG-BUHFOSPRSA-N,-5.207,272.51202,-43.32459,503.81892,5.97873,-1099.1157,-0.11517,-0.03536,-1099.16146,-0.12494,-0.03733,1673.625611239,-1740.49159,-0.16464,-0.10956
22510,22671,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,PWRYNNPSFMNIOK-BUHFOSPRSA-N,-5.193,346.13677,-56.53586,606.58341,6.82209,-1552.08985,-0.15584,-0.10324,-1552.14387,-0.15323,-0.10768,2761.419716216,-1294.25459,-0.14669,-0.05841
22511,22672,c1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,PWURFNKMLBNDFR-BUHFOSPRSA-N,-4.63,419.00943,-49.16241,693.27823,7.53358,-3292.18918,-0.18413,-0.12993,-3292.23936,-0.16653,-0.11678,4627.954356154,-1019.70136,-0.1215,-0.03456
22512,22673,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,PWXHTFUVCOHGJS-BUHFOSPRSA-N,-3.416,349.72673,-52.64149,629.6373,7.01129,-1552.12564,-0.16315,-0.10745,-1552.17261,-0.16069,-0.10762,2671.09912559,-964.4039,-0.12253,-0.0348
22513,22674,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)c(F)c4F,PZBJWIBDNFVGJA-BUHFOSPRSA-N,-5.887,319.79046,-46.05742,575.29791,6.56534,-1363.69562,-0.15033,-0.09459,-1363.7384,-0.15003,-0.10142,2329.570256784,-996.80853,-0.13351,-0.0486
22514,22675,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PZLKNCRVGWTYQJ-BUHFOSPRSA-N,-3.669,270.18261,-17.21232,499.28545,5.94152,-1095.94797,-0.13765,-0.05222,-1095.96279,-0.13489,-0.05181,1547.557315732,-2045.34034,-0.16479,-0.0919
22515,22676,c1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,PZQDQRHESXEZCC-BUHFOSPRSA-N,-3.425,268.60612,-26.96185,495.99355,5.91451,-909.10431,-0.12633,-0.04004,-909.13129,-0.13571,-0.04728,1422.567855421,-2668.76837,-0.17302,-0.11149
22516,22677,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QAQSRPXXZOSVDA-BUHFOSPRSA-N,-0.797,269.22344,-28.8684,499.18323,5.94068,-909.09997,-0.11411,-0.03488,-909.12832,-0.12215,-0.04368,1406.811894536,-909.10112,-0.11603,-0.03277
22517,22678,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)O,QBVODBPYAUTVAV-BUHFOSPRSA-N,-3.745,290.60474,-15.48888,531.10182,6.20263,-1393.40065,-0.15244,-0.05837,-1393.41337,-0.14353,-0.05242,1962.897886766,-1740.48603,-0.17022,-0.12497
22518,22679,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,QDOSUVHIOBGQJE-BUHFOSPRSA-N,-3.476,272.4618,-43.9947,503.1194,5.97299,-1099.11229,-0.11918,-0.04256,-1099.15863,-0.12475,-0.03777,1675.798422784,-964.40291,-0.12139,-0.03627
22519,22680,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,QETQFBJSUMXWOQ-BUHFOSPRSA-N,-3.411,272.40871,-42.33443,503.24109,5.97398,-1099.1131,-0.12123,-0.04011,-1099.15799,-0.12677,-0.04634,1677.380607,-1075.001,-0.11823,-0.03366
22520,22681,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,QFITUZMVFLGLGW-BUHFOSPRSA-N,-3.501,322.20001,-49.08549,580.22732,6.60579,-1363.69664,-0.15726,-0.1185,-1363.74326,-0.14847,-0.11949,2211.184051509,-1130.29707,-0.1154,-0.03883
22521,22682,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,QFXNQUGFSKZWOD-BUHFOSPRSA-N,-3.547,271.90798,-39.89998,500.62002,5.95247,-1099.11581,-0.12098,-0.04304,-1099.15731,-0.12648,-0.03666,1681.073537434,-1023.96053,-0.12189,-0.04306
22522,22683,Oc1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,QGZHMPXSTFGQJM-BUHFOSPRSA-N,-3.234,272.84462,-44.08809,501.11614,5.95655,-1099.10922,-0.12465,-0.03797,-1099.15528,-0.12914,-0.03804,1698.482217406,-3915.586,-0.19525,-0.13812
22523,22684,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,QHCOHTHGUKMUIB-BUHFOSPRSA-N,-3.706,266.63775,-34.44633,494.31741,5.90075,-1023.96041,-0.12397,-0.03837,-1023.99575,-0.12903,-0.04435,1558.089399155,-1195.10103,-0.14239,-0.05298
22524,22685,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QIHDNYRHBNBHEZ-BUHFOSPRSA-N,-0.796,282.76543,-49.96127,516.18525,6.08021,-1249.42061,-0.12166,-0.04747,-1249.47475,-0.12572,-0.04073,1961.934601375,-3292.19879,-0.18495,-0.11692
22525,22686,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QJBBSAJNLFRMCB-BUHFOSPRSA-N,-0.708,343.70291,-52.39544,613.98531,6.88284,-1552.10464,-0.15782,-0.1037,-1552.15202,-0.15699,-0.10608,2748.023443158,-1130.29916,-0.12023,-0.03765
22526,22687,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,QJNLHQBZUDDDFO-BUHFOSPRSA-N,-3.728,272.46547,-43.40088,502.01859,5.96395,-1099.11248,-0.12099,-0.0447,-1099.15822,-0.12662,-0.04395,1676.972048293,-1928.8752,-0.17084,-0.12111
22527,22688,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,QKHVJDSDDQCFEG-BUHFOSPRSA-N,-3.713,277.17045,-16.05472,511.45368,6.04138,-1195.10999,-0.1424,-0.05415,-1195.12316,-0.13746,-0.05187,1668.143850123,-1363.71555,-0.15577,-0.11096
22528,22689,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QKWKSXOTTMDWBB-BUHFOSPRSA-N,-2.795,266.72962,-36.84759,495.40054,5.90964,-1023.96482,-0.12,-0.03724,-1024.00257,-0.12778,-0.04454,1536.808549965,-2668.77465,-0.17503,-0.1262
22529,22690,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,QNNWBOPRXRLUQN-BUHFOSPRSA-N,-3.539,473.27275,-46.94925,786.4154,8.29793,-4539.015,-0.20504,-0.14793,-4539.06303,-0.17861,-0.1279,6820.045681923,-1195.10715,-0.1437,-0.05607
22530,22691,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,QNPHKFNNVYCPAC-BUHFOSPRSA-N,-5.051,522.78217,-55.08876,839.70976,8.73531,-5162.41843,-0.21096,-0.15536,-5162.47633,-0.18664,-0.13529,8299.981208207,-1175.30192,-0.14383,-0.09398
22531,22692,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,QPKYMSMMYJVOOP-BUHFOSPRSA-N,-2.998,296.74017,-30.13738,542.25903,6.2942,-1421.92572,-0.14258,-0.07563,-1421.95497,-0.1378,-0.07783,1801.248754533,-1249.41721,-0.12095,-0.04403
22532,22693,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,QQAREQLXFJCFBQ-BUHFOSPRSA-N,-3.195,283.27485,-15.96,519.81562,6.11001,-1294.25118,-0.14638,-0.05811,-1294.26445,-0.13909,-0.05396,1806.16289358,-1095.9616,-0.138,-0.05052
22533,22694,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,QQKCEKHYKOHTNS-BUHFOSPRSA-N,-2.443,320.64858,-47.11307,566.21802,6.49082,-1363.70351,-0.15527,-0.107,-1363.74835,-0.15478,-0.11079,2313.553512053,-1019.69972,-0.12596,-0.03297
22534,22695,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QQLUJPXDWZHPRI-BUHFOSPRSA-N,-1.544,288.55144,-39.48996,529.77673,6.19176,-1019.70085,-0.12393,-0.03562,-1019.74161,-0.13601,-0.03558,1690.607887162,-1552.0971,-0.1583,-0.10068
22535,22696,c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,QRCPAYKRBCYPGX-BUHFOSPRSA-N,-4.002,326.50042,-46.60762,576.92583,6.5787,-1363.71071,-0.153,-0.10947,-1363.75094,-0.1533,-0.11465,2318.900285976,-909.10053,-0.11441,-0.03433
22536,22697,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,QRHYBTZTVSPIBN-BUHFOSPRSA-N,-3.473,415.41978,-89.29145,704.82202,7.62832,-2117.25458,-0.17335,-0.12714,-2117.34259,-0.16749,-0.12569,4250.851306984,-1552.10478,-0.16399,-0.11359
22537,22698,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,QSVRWJVMOAMIDY-BUHFOSPRSA-N,-4.973,266.84101,-38.67417,496.39061,5.91776,-1023.96165,-0.11798,-0.04061,-1024.00146,-0.12405,-0.04726,1523.949002308,-1740.48259,-0.16885,-0.1184
22538,22699,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,QUBPIHLUXUHAKX-BUHFOSPRSA-N,-3.985,434.48958,-61.57501,731.63319,7.84835,-3292.1835,-0.1838,-0.1174,-3292.24853,-0.16371,-0.10338,4398.960403387,-1023.9639,-0.11795,-0.03594
22539,22700,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,QUPBAMYOZCKQEV-BUHFOSPRSA-N,-3.411,261.60998,-32.46259,487.87042,5.84784,-948.80705,-0.11923,-0.03636,-948.83958,-0.12647,-0.04383,1416.192357891,-3915.62308,-0.19576,-0.13882
22540,22701,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,QUYYFZZAWVROHA-BUHFOSPRSA-N,-5.299,277.64887,-31.05274,510.2446,6.03146,-964.40283,-0.12267,-0.03902,-964.43536,-0.13298,-0.04721,1549.882498868,-1099.11573,-0.12184,-0.04845
22541,22702,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,QWBOXVRJMZVOJW-BUHFOSPRSA-N,-3.739,267.12172,-39.57069,496.36558,5.91756,-1023.9614,-0.12354,-0.04232,-1024.00287,-0.12741,-0.04686,1533.671191185,-1023.96129,-0.11818,-0.03617
22542,22703,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,QWGVPWITNYXTDR-BUHFOSPRSA-N,-3.561,288.20661,-39.20121,527.53345,6.17335,-1019.70252,-0.12449,-0.03213,-1019.74419,-0.13674,-0.03388,1689.782449033,-1195.10266,-0.14196,-0.05427
22543,22704,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,QWMWFNZJQDPZSM-BUHFOSPRSA-N,-4.878,394.93814,-36.73355,676.75388,7.39797,-3292.16822,-0.18031,-0.13683,-3292.20557,-0.167,-0.13168,4869.300449989,-1174.2652,-0.11778,-0.0439
22544,22705,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,QWXXJYIGFMJLGB-BUHFOSPRSA-N,-2.123,295.71256,-44.37252,539.28933,6.26982,-1075.00327,-0.12254,-0.03307,-1075.04944,-0.13666,-0.03303,1810.969665101,-964.40246,-0.11891,-0.03539
22545,22706,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QXCZAUDITYGOON-BUHFOSPRSA-N,-1.484,290.21531,-45.21875,529.40828,6.18873,-1019.69976,-0.10792,-0.02868,-1019.74748,-0.11991,-0.02951,1669.73164526,-1130.29991,-0.11646,-0.03508
22546,22707,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,QXXWUGVNEVBSNT-BUHFOSPRSA-N,-3.728,277.81606,-47.26726,511.85922,6.04471,-1174.26812,-0.11235,-0.03951,-1174.31875,-0.12198,-0.03675,1807.93694299,-1074.99905,-0.11656,-0.03224
22547,22708,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,QYSGPANMFZXMOQ-BUHFOSPRSA-N,-3.359,270.41518,-17.68755,501.36386,5.95858,-1095.95927,-0.13925,-0.05378,-1095.97441,-0.13617,-0.05231,1532.47331125,-1740.50038,-0.1786,-0.13346
22548,22709,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,QZZBYKCJNKGBEE-BUHFOSPRSA-N,-3.557,255.69134,-23.83044,477.47909,5.76256,-873.65447,-0.12758,-0.04104,-873.67697,-0.13032,-0.04477,1300.746297064,-1552.0958,-0.16664,-0.11872
22549,22710,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,RBWPMQDDNGKHQN-BUHFOSPRSA-N,-4.032,283.96979,-15.99601,518.73106,6.10111,-1294.24866,-0.14586,-0.05594,-1294.26219,-0.1387,-0.05236,1817.843082555,-1099.11537,-0.11521,-0.03536
22550,22711,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(N)c4N,RETHAROXEZBOIB-BUHFOSPRSA-N,-4.031,282.95612,-49.9445,519.07628,6.10394,-1249.41981,-0.11527,-0.04276,-1249.47355,-0.12268,-0.03833,1960.260201039,-1552.09022,-0.1558,-0.10324
22551,22712,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,RETPYTMIXINOCV-BUHFOSPRSA-N,-3.666,290.21557,-15.57039,530.93348,6.20125,-1393.39868,-0.15083,-0.06031,-1393.41158,-0.14155,-0.05453,1952.734159274,-3292.18919,-0.18419,-0.1299
22552,22713,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,REXGWKDLGTVYKV-BUHFOSPRSA-N,-0.775,266.82109,-36.21899,494.74657,5.90427,-1023.96328,-0.11846,-0.03805,-1024.00046,-0.12611,-0.04619,1537.424759173,-1552.12607,-0.16319,-0.10742
22553,22714,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,RFCZSKDNIJZPEJ-BUHFOSPRSA-N,-5.091,283.72247,-18.12999,520.94032,6.11924,-1294.25055,-0.1456,-0.06277,-1294.26681,-0.13729,-0.05713,1794.26546898,-1363.69572,-0.15043,-0.0946
22554,22715,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,RFHJCRMKUATEAD-BUHFOSPRSA-N,-1.113,277.61914,-15.78096,510.50518,6.0336,-1195.11055,-0.14259,-0.05287,-1195.12335,-0.13804,-0.05113,1677.958283877,-1095.94794,-0.13762,-0.05223
22555,22716,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4,RFZKMJRVYOPYSQ-BUHFOSPRSA-N,-4.014,346.44802,-57.52955,604.26701,6.80308,-1552.10219,-0.16249,-0.11821,-1552.15618,-0.16088,-0.12115,2743.058605202,-909.10377,-0.1264,-0.04001
22556,22717,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RGUHWLAGEYMRIY-BUHFOSPRSA-N,-2.795,389.66343,-73.87021,682.03098,7.44127,-1928.88116,-0.17096,-0.1146,-1928.95264,-0.16563,-0.11258,3669.751058406,-909.09974,-0.11405,-0.0349
22557,22718,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,RHCZCBWDBXKOGT-BUHFOSPRSA-N,-3.69,296.74842,-14.60856,538.81029,6.26589,-1492.53994,-0.15504,-0.0689,-1492.55186,-0.14407,-0.06534,2111.526569669,-1393.40058,-0.15248,-0.05837
22558,22719,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,RKBBMBOGDMLHIT-BUHFOSPRSA-N,-1.016,277.36977,-42.47307,511.60653,6.04264,-1174.26627,-0.11821,-0.05063,-1174.31195,-0.12393,-0.04607,1819.60115563,-1099.1122,-0.11918,-0.04259
22559,22720,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,RLSKPLHRVHLSBT-BUHFOSPRSA-N,-5.144,342.1618,-37.74493,602.36094,6.78744,-2045.34179,-0.16217,-0.10181,-2045.38186,-0.15123,-0.09711,2635.60122886,-1099.11292,-0.12123,-0.04011
22560,22721,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,RMGYDJFWEWXZMQ-BUHFOSPRSA-N,-3.829,283.9185,-16.3516,519.7126,6.10916,-1294.24981,-0.14696,-0.05583,-1294.26377,-0.13973,-0.05152,1818.010510913,-1363.69674,-0.15721,-0.11852
22561,22722,Oc1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,RMIYDVMLTOXRAM-BUHFOSPRSA-N,-3.483,343.46589,-44.06739,613.81802,6.88147,-2045.34927,-0.16116,-0.08624,-2045.39547,-0.1483,-0.07997,2488.016396705,-1099.11545,-0.12097,-0.04306
22562,22723,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,RMZUJYGLJKZXET-BUHFOSPRSA-N,-5.035,263.8396,-16.5886,489.14488,5.8583,-996.80586,-0.13443,-0.04182,-996.81973,-0.13477,-0.0442,1424.661823737,-1099.10889,-0.12471,-0.03806
22563,22724,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,RNDMWWOPSCCLIS-BUHFOSPRSA-N,-3.623,317.6263,-39.62709,574.51962,6.55895,-1363.72019,-0.15583,-0.11507,-1363.75461,-0.15602,-0.11714,2299.529683223,-1023.96028,-0.12394,-0.03837
22564,22725,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,RNOCQTZJLJJTLP-BUHFOSPRSA-N,-3.701,277.56674,-18.6001,512.7862,6.05232,-1195.11032,-0.14273,-0.06024,-1195.12682,-0.13683,-0.05636,1656.313711502,-1249.42056,-0.12169,-0.04748
22565,22726,c1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,RNTUKOQOBLHULH-BUHFOSPRSA-N,-3.425,346.28878,-55.45062,612.45281,6.87026,-1552.10331,-0.1644,-0.12248,-1552.1548,-0.15899,-0.12218,2689.472698512,-1552.10501,-0.1579,-0.10369
22566,22727,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,RQKCIQKZQVKUQJ-BUHFOSPRSA-N,-3.657,405.61043,-43.67362,679.50927,7.42058,-3292.1967,-0.1864,-0.12297,-3292.2413,-0.16476,-0.10795,4545.279200526,-1099.11237,-0.12106,-0.0448
22567,22728,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,RRAQBIDTPNACND-BUHFOSPRSA-N,-3.422,264.01714,-17.72192,491.21323,5.87527,-996.80755,-0.13469,-0.04769,-996.82273,-0.13434,-0.04889,1414.948178211,-1195.1098,-0.14248,-0.0542
22568,22729,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(O)c4O,RSBJFGXFKBNXBT-BUHFOSPRSA-N,-3.652,270.48541,-30.70809,503.57702,5.97674,-909.09778,-0.11109,-0.03494,-909.12921,-0.12043,-0.04421,1398.055926435,-1023.96474,-0.12003,-0.03723
22569,22730,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RSDDVDSQJOIKHG-BUHFOSPRSA-N,-0.776,373.28804,-64.67293,643.84461,7.12789,-1740.50438,-0.1695,-0.12816,-1740.56234,-0.16446,-0.12684,3184.734007106,-4539.01421,-0.20539,-0.14793
22570,22731,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,RSERWWIZOMBSIP-BUHFOSPRSA-N,-3.364,340.5961,-38.69078,610.18899,6.85168,-2045.35148,-0.1578,-0.09699,-2045.38974,-0.14957,-0.09262,2630.126669545,-5162.41785,-0.21088,-0.15522
22571,22732,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,RWDXFTYFJQJETR-BUHFOSPRSA-N,-3.516,393.34538,-73.28146,681.3455,7.43565,-1928.88862,-0.17173,-0.12516,-1928.95809,-0.16875,-0.12609,3718.242133544,-1421.92532,-0.14266,-0.07565
22572,22733,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,RWWAXGVNDNTOPY-BUHFOSPRSA-N,-5.251,268.2032,-27.57216,497.04618,5.92314,-909.10484,-0.12911,-0.03957,-909.13197,-0.13887,-0.04729,1421.11592632,-1294.25096,-0.14639,-0.05813
22573,22734,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,RXAZJIVDZANRCG-BUHFOSPRSA-N,-3.052,266.79024,-36.93013,494.62951,5.90331,-1023.9596,-0.12243,-0.04496,-1023.99765,-0.12598,-0.04647,1538.481871391,-1363.70352,-0.15535,-0.10695
22574,22735,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,RXOFXTVUDWUHPF-BUHFOSPRSA-N,-3.551,297.09373,-42.84533,541.48487,6.28784,-1075.00291,-0.11757,-0.03246,-1075.05132,-0.13202,-0.03214,1809.218774459,-1019.70049,-0.12391,-0.03559
22575,22736,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,RYIMUFJEXMDAAH-BUHFOSPRSA-N,-3.802,389.43271,-52.46398,676.13635,7.3929,-2668.76121,-0.1729,-0.10867,-2668.81767,-0.15504,-0.09812,3396.864603323,-1363.71071,-0.15313,-0.10945
22576,22737,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,RYVTVGKZCQDUDV-BUHFOSPRSA-N,-4.02,297.31257,-41.02396,539.32451,6.27011,-1075.00037,-0.11944,-0.03388,-1075.04737,-0.13203,-0.03351,1824.04460427,-2117.25529,-0.17328,-0.12721
22577,22738,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,RZDZZISYZYQNSQ-BUHFOSPRSA-N,-3.34,270.82613,-16.5698,501.04967,5.956,-1095.9549,-0.1391,-0.04808,-1095.96877,-0.13722,-0.04783,1557.091556467,-1023.96154,-0.11805,-0.04061
22578,22739,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,RZJIJXHRHYLGNS-BUHFOSPRSA-N,-3.465,339.92081,-53.16527,604.77811,6.80728,-1552.10316,-0.16899,-0.1248,-1552.15289,-0.16082,-0.12097,2675.586656292,-3292.18351,-0.18382,-0.1174
22579,22740,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,RZXDJDZEUIPBTN-BUHFOSPRSA-N,-3.53,278.10455,-49.21422,511.46921,6.04151,-1174.26546,-0.11799,-0.03749,-1174.31857,-0.1255,-0.03718,1817.740320887,-948.80711,-0.11925,-0.03641
22580,22741,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,SBLOOWOVVGRRMG-BUHFOSPRSA-N,-3.669,264.22895,-18.21761,494.44202,5.90177,-996.81118,-0.13316,-0.05344,-996.827,-0.13166,-0.05358,1396.487888747,-964.4022,-0.12273,-0.03902
22581,22742,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,SBPNWJXETLSASD-BUHFOSPRSA-N,-1.035,277.13558,-17.22101,510.65792,6.03485,-1195.09859,-0.14224,-0.05407,-1195.1136,-0.13728,-0.05203,1680.414014263,-1023.96121,-0.12355,-0.04231
22582,22743,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,SCQNZLFPYYMDTG-BUHFOSPRSA-N,-3.418,283.46446,-16.75607,519.16187,6.10464,-1294.24912,-0.14657,-0.05808,-1294.26363,-0.13909,-0.05361,1808.893337293,-1019.70227,-0.12447,-0.03214
22583,22744,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,SCUBOANUQNPVTG-BUHFOSPRSA-N,-3.502,277.22974,-19.10742,513.82326,6.06083,-1195.10779,-0.14145,-0.06219,-1195.12491,-0.135,-0.05783,1646.020001727,-3292.16834,-0.18029,-0.13697
22584,22745,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,SENGHBSVQPMEHV-BUHFOSPRSA-N,-4.986,300.26305,-40.05853,537.30018,6.2535,-1175.29463,-0.15177,-0.0957,-1175.33296,-0.1453,-0.09926,1901.910306741,-1075.0024,-0.1226,-0.03307
22585,22746,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,SEOMQFPWHNFSID-BUHFOSPRSA-N,-3.655,267.16133,-38.69148,495.8721,5.91351,-1023.95972,-0.12148,-0.03887,-1023.99997,-0.12674,-0.03759,1548.237060564,-1019.69969,-0.10793,-0.02871
22586,22747,c1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,SFVAMSMCAPYAHC-BUHFOSPRSA-N,-3.463,277.28137,-45.81042,511.57251,6.04236,-1174.27004,-0.11368,-0.04121,-1174.31844,-0.1218,-0.04333,1798.708548838,-1174.2682,-0.11229,-0.03957
22587,22748,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4F,SGGNDLNUJHYXPI-BUHFOSPRSA-N,-5.705,450.1981,-51.21134,770.19343,8.1648,-3915.62,-0.19689,-0.13866,-3915.67218,-0.1725,-0.11909,5556.626341509,-1095.95931,-0.13928,-0.0538
22588,22749,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,SGQUIKQMSHFYOV-BUHFOSPRSA-N,-3.444,407.59485,-39.06878,673.95278,7.37498,-3292.20267,-0.18498,-0.12273,-3292.24287,-0.16539,-0.10938,4588.698811412,-873.65435,-0.12757,-0.04101
22589,22750,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,SHXVUXBAWRSASD-BUHFOSPRSA-N,-3.439,369.61722,-34.17547,642.73894,7.11881,-2668.78674,-0.17129,-0.11235,-2668.81981,-0.15913,-0.10512,3554.302534423,-1294.24834,-0.14587,-0.05595
22590,22751,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,SKPFEZBVZJVDRZ-BUHFOSPRSA-N,-3.635,264.09839,-18.99408,493.85215,5.89693,-996.8134,-0.13528,-0.05308,-996.83002,-0.13395,-0.05305,1396.163093744,-1249.41962,-0.1153,-0.04279
22591,22752,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,SNGKZARAMZWTHP-BUHFOSPRSA-N,-3.222,283.71143,-15.59326,518.76978,6.10142,-1294.252,-0.14674,-0.05597,-1294.26482,-0.13983,-0.05231,1816.377809914,-1393.39864,-0.15084,-0.06034
22592,22753,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,SPBAXIPETGSPIV-BUHFOSPRSA-N,-3.455,306.59597,-50.01023,555.81783,6.40547,-1130.29825,-0.12,-0.03513,-1130.35085,-0.13438,-0.03341,1957.833002117,-1023.96318,-0.11847,-0.03806
22593,22754,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,SPISDVQOCVNZBM-BUHFOSPRSA-N,-3.755,304.68318,-50.24785,554.65347,6.39591,-1130.30064,-0.12009,-0.03327,-1130.35313,-0.13509,-0.03279,1947.154047625,-1294.25017,-0.14556,-0.06275
22594,22755,Oc1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,SSDCGSOIFLMKEB-BUHFOSPRSA-N,-3.241,344.35366,-52.95204,602.54146,6.78892,-1552.11268,-0.16309,-0.11627,-1552.16076,-0.16307,-0.12031,2767.836916209,-1195.1101,-0.14263,-0.05283
22595,22756,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,SSOYRKWQRFHTPU-BUHFOSPRSA-N,-3.674,290.71355,-14.81261,528.61658,6.18224,-1393.39848,-0.1502,-0.05847,-1393.41043,-0.14127,-0.05336,1963.354982378,-1552.10244,-0.16248,-0.11819
22596,22757,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,SSWACUSTHFGATM-BUHFOSPRSA-N,-3.439,387.23898,-51.68993,679.074,7.41701,-2668.7719,-0.17299,-0.10725,-2668.82604,-0.15758,-0.0962,3395.412368617,-1928.88221,-0.17107,-0.11457
22597,22758,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,SUOFKYHTUDGLRQ-BUHFOSPRSA-N,-5.238,497.85413,-57.23225,826.22385,8.62463,-4539.03139,-0.20459,-0.14876,-4539.0895,-0.18225,-0.13056,6889.892113836,-1492.53987,-0.15515,-0.06891
22598,22759,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(O)c4O,SWPOPHSCFROAPJ-BUHFOSPRSA-N,-3.591,282.52767,-48.12454,519.22198,6.10514,-1249.42084,-0.11644,-0.05025,-1249.4727,-0.12251,-0.0461,1952.979237774,-1174.26632,-0.11825,-0.05063
22599,22760,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SXCIJAQSVXGGIY-BUHFOSPRSA-N,-0.754,282.52999,-46.34854,515.26785,6.07269,-1249.41911,-0.12081,-0.05271,-1249.46918,-0.12433,-0.04632,1970.024286253,-2045.34159,-0.16217,-0.10186
22600,22761,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SYEDTYVRCORSRM-BUHFOSPRSA-N,-0.806,384.53614,-47.38038,674.52284,7.37966,-2668.77489,-0.17125,-0.10714,-2668.82293,-0.15834,-0.0977,3472.942167025,-1294.24945,-0.14692,-0.05584
22601,22762,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)S(=O)(=O)O,SYGVHKRAKBXMCP-BUHFOSPRSA-N,-3.512,320.25117,-44.79295,578.89179,6.59483,-1363.70468,-0.15707,-0.11805,-1363.74616,-0.15168,-0.12014,2258.750051585,-2045.34897,-0.16125,-0.08624
22602,22763,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,SZGKEXBKZCYFMR-BUHFOSPRSA-N,-5.303,260.30177,-24.05319,486.18526,5.83401,-853.79996,-0.1179,-0.03805,-853.82295,-0.12497,-0.04542,1285.746200549,-996.80585,-0.1344,-0.04182
22603,22764,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,SZMDPYWRLYZXDC-BUHFOSPRSA-N,-3.539,367.73342,-63.34958,637.37833,7.07482,-1740.48886,-0.16397,-0.1193,-1740.54847,-0.16325,-0.12268,3280.526973706,-1363.72025,-0.15584,-0.11505
22604,22765,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,SZSGCGNZAGMFFD-BUHFOSPRSA-N,-3.782,407.39373,-43.54574,702.40749,7.6085,-3292.20351,-0.18682,-0.11879,-3292.24829,-0.16021,-0.10361,4366.934502628,-1195.10992,-0.14273,-0.06025
22605,22766,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,TUQHXYBPGUTSKR-BUHFOSPRSA-N,-3.529,343.53817,-49.95138,617.75851,6.9138,-1552.1207,-0.16404,-0.12116,-1552.16528,-0.16168,-0.11992,2695.493924373,-1552.10363,-0.16445,-0.12246
22606,22767,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,TUSUFVLPVKHWKF-BUHFOSPRSA-N,-2.262,488.70826,-58.1931,810.69776,8.49721,-4538.99382,-0.20266,-0.14731,-4539.0555,-0.17909,-0.13266,6943.806589617,-3292.19679,-0.18636,-0.12298
22607,22768,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,TVHFTRAZYBSYOY-BUHFOSPRSA-N,-3.503,270.98207,-17.72161,501.72178,5.96152,-1095.95826,-0.13938,-0.04884,-1095.97363,-0.13675,-0.04836,1544.706510071,-996.80753,-0.1347,-0.0477
22608,22769,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,TVMPACLNSYFBLS-BUHFOSPRSA-N,-1.225,272.1238,-40.5262,503.63324,5.9772,-1099.11587,-0.11544,-0.04132,-1099.15834,-0.12325,-0.04563,1668.631562783,-909.09759,-0.11109,-0.03496
22609,22770,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4O,TVMYXQPNPYRYRB-BUHFOSPRSA-N,-3.658,441.81198,-45.39451,724.66846,7.79119,-3915.6051,-0.19531,-0.13909,-3915.65201,-0.17178,-0.12444,5693.100909926,-1740.50531,-0.16954,-0.12824
22610,22771,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,TZEQPAPNKZVYFS-BUHFOSPRSA-N,-3.535,270.65954,-19.05093,502.50738,5.96796,-1095.96063,-0.13838,-0.0584,-1095.97751,-0.13448,-0.05613,1519.803648804,-2045.35123,-0.15772,-0.09699
22611,22772,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,UCKKCEYOOSQMCD-BUHFOSPRSA-N,-3.55,347.65064,-61.58288,613.22364,6.87659,-1552.08309,-0.15836,-0.10492,-1552.14378,-0.15238,-0.10692,2701.137540724,-1928.88938,-0.17163,-0.12524
22612,22773,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,UDCWNQCZTQIEQY-BUHFOSPRSA-N,-3.748,290.26399,-15.18589,529.36312,6.18836,-1393.39767,-0.14979,-0.05949,-1393.41011,-0.14052,-0.05405,1953.274200528,-909.10419,-0.12908,-0.03957
22613,22774,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UDXYWSGLLZIHGG-BUHFOSPRSA-N,-0.789,282.866,-49.42833,517.75666,6.09311,-1249.42196,-0.11687,-0.0417,-1249.47536,-0.12443,-0.03681,1960.032518835,-1023.95949,-0.12242,-0.045
22614,22775,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,UESRELBWQKNUCZ-BUHFOSPRSA-N,-4.027,344.25864,-49.51477,624.43418,6.96859,-1552.11723,-0.16338,-0.12315,-1552.16119,-0.16271,-0.12569,2766.321033085,-1075.00197,-0.11761,-0.03248
22615,22776,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)cc(c4)N,UFSUEJOUZNFVLP-BUHFOSPRSA-N,-3.695,297.18423,-38.95203,539.52536,6.27176,-1074.99747,-0.11829,-0.03883,-1075.04133,-0.12995,-0.0442,1817.135085354,-2668.76104,-0.17289,-0.10868
22616,22777,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,UGILUSSQLMOQRG-BUHFOSPRSA-N,-2.967,270.43325,-16.51525,499.16514,5.94053,-1095.95338,-0.13797,-0.04987,-1095.96734,-0.13551,-0.04966,1548.727795966,-1074.99978,-0.11945,-0.03387
22617,22778,c1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,UIHBKILBOQEOHG-BUHFOSPRSA-N,-5.013,288.25923,-51.80679,524.39886,6.14762,-1324.57065,-0.11811,-0.05049,-1324.62742,-0.12342,-0.04635,2119.080058195,-1095.95486,-0.1391,-0.04806
22618,22779,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,UJGGKIFLUXJOFD-BUHFOSPRSA-N,-3.797,277.77396,-16.92483,513.63697,6.0593,-1195.11378,-0.14279,-0.05447,-1195.12814,-0.13758,-0.05197,1665.581344999,-1552.10366,-0.16896,-0.12485
22619,22780,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4,UKKDFOHPIBGCMZ-BUHFOSPRSA-N,-5.313,387.79159,-48.79493,659.06074,7.25276,-2668.767,-0.17332,-0.10664,-2668.81748,-0.15917,-0.09699,3512.735618993,-1174.26549,-0.118,-0.03753
22620,22781,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,UKLHSEBBHUMXOB-BUHFOSPRSA-N,-3.243,261.46948,-30.9055,485.52932,5.82863,-948.8052,-0.12497,-0.0389,-948.83564,-0.12955,-0.0443,1429.43711182,-996.81124,-0.13323,-0.05344
22621,22782,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,UKMLMOWEKSXRBX-BUHFOSPRSA-N,-5.277,277.63679,-15.73234,512.31609,6.04846,-1195.11491,-0.14161,-0.05459,-1195.12761,-0.13647,-0.05242,1663.795212044,-1195.09825,-0.14224,-0.05408
22622,22783,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)cc4,UMUOUBCFYDZDLL-BUHFOSPRSA-N,-3.573,272.4529,-41.48256,502.48483,5.96778,-1099.11204,-0.11903,-0.0425,-1099.15528,-0.12601,-0.03694,1692.140506311,-1294.24883,-0.14656,-0.05809
22623,22784,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,UNCMGXXUWFJPPB-BUHFOSPRSA-N,-5.332,370.1958,-59.6671,665.77933,7.3079,-1740.5173,-0.17112,-0.12931,-1740.57106,-0.16788,-0.12886,3183.133856787,-1195.10759,-0.14147,-0.0622
22624,22785,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,UOURIHRWBQZJBB-BUHFOSPRSA-N,-5.072,257.1721,-17.82139,482.39642,5.80292,-897.65657,-0.12927,-0.04896,-897.67176,-0.1308,-0.0516,1284.91761284,-1175.29463,-0.15174,-0.09572
22625,22786,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,UPAGNBKXYLAZQS-BUHFOSPRSA-N,-3.641,279.46258,-35.63728,512.16522,6.04722,-964.40437,-0.12117,-0.02904,-964.44244,-0.13301,-0.03371,1548.96318813,-1023.95965,-0.12148,-0.0389
22626,22787,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,UPMPLIWJKURGSI-BUHFOSPRSA-N,-2.879,282.33479,-48.601,515.23476,6.07241,-1249.42167,-0.12096,-0.0501,-1249.47412,-0.12354,-0.04084,1953.080704029,-1174.27013,-0.11374,-0.04126
22627,22788,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4F,UQCJPPJRBQKDJD-BUHFOSPRSA-N,-5.742,278.15749,-33.80503,511.90469,6.04508,-964.40528,-0.12622,-0.03438,-964.44018,-0.13778,-0.03408,1553.312516149,-3915.61929,-0.19689,-0.13858
22628,22789,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,URNJHVYGEJTFAA-BUHFOSPRSA-N,-2.947,389.2146,-51.5841,675.21773,7.38536,-2668.76181,-0.17616,-0.11081,-2668.81829,-0.15769,-0.09928,3394.493003553,-3292.20274,-0.18504,-0.12274
22629,22790,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,USPRSZCYTNFSRE-BUHFOSPRSA-N,-1.882,298.10248,-36.86874,541.2983,6.28631,-1175.30663,-0.15609,-0.10945,-1175.34104,-0.15209,-0.11376,1912.668045002,-2668.78666,-0.17125,-0.11238
22630,22791,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4F,USWYLZQLJLESFG-BUHFOSPRSA-N,-5.307,263.67928,-18.21348,492.36753,5.88475,-996.80503,-0.13352,-0.05428,-996.8208,-0.13253,-0.05464,1405.690419662,-996.81349,-0.13532,-0.05306
22631,22792,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)S(=O)(=O)O,UVXWGBYTWWZWIR-BUHFOSPRSA-N,-2.606,473.43181,-44.1433,784.85964,8.28517,-4539.01335,-0.2016,-0.14651,-4539.05788,-0.18006,-0.13192,7021.874379562,-1294.25162,-0.14677,-0.05602
22632,22793,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,UXGBXIZBKUEQDP-BUHFOSPRSA-N,-4.745,263.63856,-15.78677,488.70777,5.85471,-996.80822,-0.1343,-0.04177,-996.82084,-0.13492,-0.04431,1422.304900661,-1130.29773,-0.12002,-0.03512
22633,22794,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,UZAALQNCTMBTMX-BUHFOSPRSA-N,-3.535,284.16936,-15.2603,521.4724,6.1236,-1294.2569,-0.14585,-0.05633,-1294.2692,-0.13885,-0.05274,1811.827498638,-1130.30034,-0.12008,-0.03328
22634,22795,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,UZFUEQGWMBYGQI-BUHFOSPRSA-N,-5.155,474.7073,-49.00701,771.62357,8.17654,-4539.00398,-0.20202,-0.14711,-4539.05472,-0.17891,-0.13157,7014.903310934,-1552.11309,-0.16316,-0.11624
22635,22796,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,UZJCITFVBLPBPA-BUHFOSPRSA-N,-3.439,347.39909,-54.601,602.26407,6.78664,-1552.10549,-0.16313,-0.12317,-1552.15454,-0.16093,-0.12453,2768.325926492,-1393.39839,-0.15025,-0.05845
22636,22797,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VBKKSEUQKNGWJC-BUHFOSPRSA-N,-1.22,287.86486,-37.42836,527.96228,6.17687,-1019.70201,-0.12518,-0.03474,-1019.7437,-0.13784,-0.0338,1688.258161022,-2668.77159,-0.17303,-0.10724
22637,22798,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,VEARAVRMEGWWKP-BUHFOSPRSA-N,-4.879,270.73299,-17.72766,501.28985,5.95797,-1095.95493,-0.13728,-0.05423,-1095.97043,-0.13389,-0.05287,1534.410387706,-4539.03081,-0.20466,-0.14878
22638,22799,c1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4,VEURKSGZNOAEOX-BUHFOSPRSA-N,-3.425,270.42582,-16.05941,498.89224,5.93829,-1095.95076,-0.13775,-0.05077,-1095.96391,-0.13557,-0.05117,1554.253794618,-1249.42078,-0.11646,-0.05029
22639,22800,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,VGUIEYPDWSGNGV-BUHFOSPRSA-N,-3.335,271.96414,-42.47941,501.38491,5.95875,-1099.11395,-0.12048,-0.04427,-1099.15823,-0.12448,-0.04407,1666.597582574,-1249.41896,-0.12084,-0.05277
22640,22801,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VHTBHCZDDJESED-BUHFOSPRSA-N,-1.883,283.26913,-14.67009,517.82866,6.0937,-1294.24428,-0.14613,-0.06433,-1294.25601,-0.13973,-0.06468,1829.177920634,-2668.77458,-0.17117,-0.10719
22641,22802,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,VIOCYYOPHOSCHB-BUHFOSPRSA-N,-2.713,348.22709,-60.13945,609.55287,6.84646,-1552.09405,-0.1621,-0.11235,-1552.15185,-0.15744,-0.11309,2698.96916253,-1363.70478,-0.15712,-0.11807
22642,22803,c1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,VJXBPIKUGKBFIX-BUHFOSPRSA-N,-3.645,404.50314,-38.74202,694.43702,7.54309,-3292.20847,-0.18649,-0.12233,-3292.24784,-0.16383,-0.10629,4456.411251483,-853.80003,-0.11791,-0.03807
22643,22804,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,VKKPJVDFPSVICE-BUHFOSPRSA-N,-3.644,272.36418,-41.53595,501.7576,5.96181,-1099.11409,-0.12079,-0.0385,-1099.15741,-0.12784,-0.0371,1688.481049245,-1740.48938,-0.16391,-0.11934
22644,22805,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,VKPPCYSFINAYOH-BUHFOSPRSA-N,-4.031,287.8927,-36.99836,525.54958,6.15707,-1019.7008,-0.11688,-0.03561,-1019.74208,-0.12942,-0.04374,1669.244148242,-3292.20339,-0.1867,-0.11926
22645,22806,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VLABKPQOUVTGKV-BUHFOSPRSA-N,-1.733,270.91337,-16.982,501.33068,5.95831,-1095.95878,-0.1383,-0.0534,-1095.97307,-0.13557,-0.05243,1541.576352346,-1552.1211,-0.16402,-0.12116
22646,22807,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4N,VLUAFXUWUUFKFB-BUHFOSPRSA-N,-4.038,476.7052,-50.26501,774.74771,8.20218,-4539.00424,-0.19848,-0.14107,-4539.05648,-0.17369,-0.12478,6848.909817104,-4538.99306,-0.20251,-0.14741
22647,22808,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,VMLBASWPGZGQID-BUHFOSPRSA-N,-5.033,283.48467,-15.45309,519.60209,6.10826,-1294.24186,-0.14628,-0.06429,-1294.25473,-0.13971,-0.06471,1830.784863675,-1095.95818,-0.13936,-0.04884
22648,22809,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,VNCTVRAQDWXSLR-BUHFOSPRSA-N,-3.631,441.17747,-50.0123,729.22432,7.82858,-3915.59824,-0.19658,-0.13862,-3915.65019,-0.17098,-0.12113,5659.160937786,-1099.11577,-0.11549,-0.04132
22649,22810,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,VNIRBVBFBCVVLN-BUHFOSPRSA-N,-2.975,270.73597,-18.64143,503.30936,5.97454,-1095.95954,-0.13731,-0.05807,-1095.97599,-0.13334,-0.05596,1519.916775303,-3915.60447,-0.19533,-0.13921
22650,22811,c1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,VPBAPFVPNPASJR-BUHFOSPRSA-N,-4.673,306.92786,-50.57874,554.4641,6.39436,-1130.30107,-0.12315,-0.03257,-1130.35475,-0.13727,-0.03366,1969.392473124,-1095.96068,-0.1384,-0.0584
22651,22812,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,VRCHSVSMFZZIMK-BUHFOSPRSA-N,-5.211,270.64765,-18.20037,500.96821,5.95533,-1095.95581,-0.13807,-0.0565,-1095.97179,-0.13487,-0.05507,1535.054079984,-1552.08354,-0.15827,-0.10497
22652,22813,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,VSMIPTVKQYWIGD-BUHFOSPRSA-N,-5.296,277.17074,-15.29439,508.56586,6.01768,-1195.1037,-0.14227,-0.05295,-1195.11596,-0.138,-0.05167,1686.725547712,-1393.39762,-0.14981,-0.05951
22653,22814,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,VTCQCKVIPKZRMP-BUHFOSPRSA-N,-5.112,256.88232,-16.59306,479.45397,5.77877,-897.65504,-0.12989,-0.0423,-897.66866,-0.13243,-0.04604,1297.407011588,-1249.42166,-0.11684,-0.04173
22654,22815,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,VTSKHIXHTGSHKE-BUHFOSPRSA-N,-3.76,487.35794,-56.58606,792.11936,8.34475,-4539.01303,-0.20306,-0.14376,-4539.07197,-0.17791,-0.12469,6855.885832963,-1552.11773,-0.16336,-0.12316
22655,22816,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,VTSXFISCUHJHFX-BUHFOSPRSA-N,-3.665,325.76308,-46.31337,590.59292,6.69086,-1363.71671,-0.15489,-0.09661,-1363.75865,-0.15221,-0.09877,2228.897728052,-1074.99692,-0.11829,-0.03884
22656,22817,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,VTYHRGVBWPNSTM-BUHFOSPRSA-N,-3.048,443.34634,-45.25262,723.66235,7.78293,-3915.60494,-0.19561,-0.13728,-3915.65195,-0.17184,-0.1204,5690.177566827,-1095.95336,-0.13794,-0.04986
22657,22818,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,VXDVFUIYHYINBN-BUHFOSPRSA-N,-0.79,287.50202,-37.69624,523.4146,6.13954,-1019.70429,-0.12118,-0.03064,-1019.74409,-0.13348,-0.0309,1680.83445474,-1324.5707,-0.11811,-0.05055
22658,22819,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VYYQZXVBMHICSG-BUHFOSPRSA-N,-1.2,288.63314,-42.00223,531.21238,6.20354,-1019.70396,-0.1207,-0.02922,-1019.75053,-0.13618,-0.03247,1669.470755235,-1195.11342,-0.1428,-0.05446
22659,22820,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,VZCVWICQTPBTPT-BUHFOSPRSA-N,-1.247,444.22562,-47.83501,726.92904,7.80974,-3915.58158,-0.19163,-0.14448,-3915.63192,-0.17313,-0.13422,5905.328341815,-2668.7667,-0.17329,-0.10663
22660,22821,c1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,WADMFTGJLCGUJS-BUHFOSPRSA-N,-4.629,266.76538,-37.47999,494.98253,5.90621,-1023.96259,-0.11746,-0.03648,-1024.00062,-0.12493,-0.0439,1537.778784688,-948.80523,-0.125,-0.03889
22661,22822,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,WBMZZBAOEJOWIL-BUHFOSPRSA-N,-5.328,296.78291,-43.57958,541.69936,6.2896,-1075.00048,-0.12253,-0.03527,-1075.04853,-0.13609,-0.03349,1822.253708772,-1195.11464,-0.1417,-0.05461
22662,22823,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,WBNKUPSXXJZINV-BUHFOSPRSA-N,-4.044,263.92691,-17.03475,491.54568,5.878,-996.80969,-0.13368,-0.05099,-996.82396,-0.1332,-0.05193,1409.604575218,-1099.11191,-0.11904,-0.04253
22663,22824,c1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,WCKBLWRCRZWDDO-BUHFOSPRSA-N,-3.816,277.5829,-46.37494,508.60135,6.01797,-1174.26517,-0.1227,-0.04791,-1174.31445,-0.12622,-0.04047,1825.027039716,-1740.51801,-0.17106,-0.12929
22664,22825,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,WDHBKLHEQASLJU-BUHFOSPRSA-N,-3.662,295.89876,-39.16078,531.43477,6.20536,-1175.29688,-0.14923,-0.10218,-1175.3348,-0.14916,-0.1065,1908.4452857,-897.65662,-0.12928,-0.04897
22665,22826,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)c(F)cc4F,WDVNSKXXGKSJAQ-BUHFOSPRSA-N,-5.573,284.05855,-17.61075,521.49206,6.12377,-1294.25299,-0.14689,-0.05835,-1294.26854,-0.13924,-0.05375,1805.022589828,-964.40404,-0.12116,-0.02906
22666,22827,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,WEXHWKWODQBGPM-BUHFOSPRSA-N,-1.733,259.1301,-22.87097,483.65024,5.81321,-853.80531,-0.13206,-0.04116,-853.82691,-0.14054,-0.04751,1300.061541089,-1249.42166,-0.12096,-0.05012
22667,22828,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,WFPJIQGPKSEXPL-BUHFOSPRSA-N,-0.733,387.22779,-51.26182,679.50526,7.42055,-2668.7718,-0.17214,-0.10677,-2668.82492,-0.1567,-0.09547,3385.458065165,-964.40471,-0.12621,-0.03437
22668,22829,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,WFQRQFTXRYJYFD-BUHFOSPRSA-N,-3.336,282.48839,-45.38352,518.03766,6.09542,-1249.42262,-0.1168,-0.04848,-1249.47169,-0.1245,-0.0461,1967.905846687,-2668.76167,-0.17626,-0.11079
22669,22830,Oc1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,WGBGNVNDKDGOFS-BUHFOSPRSA-N,-3.254,261.54595,-34.13934,488.19884,5.85054,-948.81035,-0.12297,-0.04119,-948.84477,-0.12875,-0.04751,1398.739208375,-1175.30666,-0.15605,-0.10946
22670,22831,c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,WLTCADHSXWIWGM-BUHFOSPRSA-N,-1.442,276.97006,-17.2222,511.30097,6.04013,-1195.10541,-0.14233,-0.05729,-1195.12015,-0.13681,-0.0543,1663.118614085,-996.80506,-0.13352,-0.05427
22671,22832,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,WMDUHDFVOAYVQW-BUHFOSPRSA-N,-3.695,465.18341,-56.57421,751.86499,8.01439,-3915.60741,-0.19479,-0.13899,-3915.66601,-0.17495,-0.1233,5694.154134042,-4539.01272,-0.20166,-0.14645
22672,22833,c1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,WMGUKLRFIFYNLF-BUHFOSPRSA-N,-3.944,261.08267,-30.71425,486.8577,5.83953,-948.80884,-0.12061,-0.04032,-948.83906,-0.12607,-0.04624,1408.403831882,-996.80824,-0.13413,-0.04179
22673,22834,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,WMIOVDALQIJIPQ-BUHFOSPRSA-N,-3.049,263.4382,-16.85878,488.98935,5.85702,-996.80365,-0.13439,-0.04737,-996.81773,-0.13417,-0.04871,1417.999247247,-1294.25649,-0.14593,-0.05634
22674,22835,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WPJROEKZESEQEN-BUHFOSPRSA-N,-1.086,350.60143,-52.9423,611.33846,6.86112,-1552.11908,-0.16263,-0.1214,-1552.16161,-0.16168,-0.1244,2764.334722458,-4539.0033,-0.202,-0.14691
22675,22836,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,WPWUQQPXQSZBAM-BUHFOSPRSA-N,-3.655,325.90675,-46.45561,583.35639,6.63147,-1363.71421,-0.15358,-0.10881,-1363.75603,-0.15352,-0.11351,2265.28892769,-1552.10583,-0.16307,-0.12321
22676,22837,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WSDHUXCRPRAXPW-BUHFOSPRSA-N,-0.738,417.18766,-84.07648,712.10383,7.68808,-2117.27343,-0.17429,-0.12759,-2117.35375,-0.17157,-0.12839,4272.143143761,-1019.70168,-0.12515,-0.03472
22677,22838,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,WSJVATGSWJLAHS-BUHFOSPRSA-N,-4.992,277.40319,-16.51696,510.49997,6.03356,-1195.10234,-0.14247,-0.05215,-1195.11634,-0.13792,-0.05015,1684.269501297,-1095.95495,-0.1373,-0.05423
22678,22839,c1c(O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(O)c4O,WSVLZEZDPPEMFQ-BUHFOSPRSA-N,-3.376,290.65423,-15.18155,529.54285,6.18984,-1393.39959,-0.15126,-0.05814,-1393.41197,-0.14232,-0.05274,1963.257418471,-1095.95073,-0.13773,-0.05077
22679,22840,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,WSZJYFXVYMBSCE-BUHFOSPRSA-N,-0.806,259.77948,-22.20322,484.06114,5.81658,-853.80342,-0.12538,-0.04095,-853.8252,-0.13229,-0.04694,1300.830747455,-1099.11369,-0.12053,-0.04434
22680,22841,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,WTVURRVTCSPSOI-BUHFOSPRSA-N,-4.86,267.05096,-38.47141,494.78805,5.90461,-1023.96242,-0.12305,-0.03659,-1024.00201,-0.12845,-0.0364,1548.059412251,-1294.24391,-0.14612,-0.06436
22681,22842,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(cc4)C(=O)O,WTVWEZOGFDJUER-BUHFOSPRSA-N,-3.571,464.20668,-59.01862,783.24844,8.27194,-3915.61221,-0.19584,-0.13808,-3915.67352,-0.17507,-0.12118,5588.601768758,-1552.0943,-0.16219,-0.11232
22682,22843,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4F,WUGSYQAZWTWMHQ-BUHFOSPRSA-N,-5.271,283.65989,-15.94616,519.9402,6.11103,-1294.25315,-0.1478,-0.05587,-1294.26637,-0.14088,-0.05155,1815.799330475,-3292.20843,-0.18645,-0.12222
22683,22844,c1c(O)c(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(O)c4O,WUGZYXVHZGGGDR-BUHFOSPRSA-N,-3.238,272.82292,-46.61684,503.81823,5.97872,-1099.11397,-0.12028,-0.03866,-1099.16371,-0.12617,-0.0378,1670.611468373,-1099.1139,-0.12082,-0.0385
22684,22845,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,WUJRQVLWXYQLIU-BUHFOSPRSA-N,-3.662,441.73656,-49.82421,738.90092,7.90799,-3915.60231,-0.19653,-0.1364,-3915.65417,-0.16876,-0.11666,5560.512921695,-1019.70068,-0.11689,-0.0356
22685,22846,Nc1c(N)c(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,WVZNBZLJVMOFMF-BUHFOSPRSA-N,-4.045,374.09158,-39.67242,646.029,7.14581,-2668.77253,-0.17509,-0.111,-2668.8139,-0.15624,-0.10268,3499.254362811,-1095.95879,-0.13831,-0.0534
22686,22847,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,WWGGNXSZFPKWAN-BUHFOSPRSA-N,-4.981,261.4095,-32.18088,486.10199,5.83333,-948.80857,-0.12625,-0.04083,-948.84103,-0.1298,-0.04505,1414.115425453,-4539.00323,-0.1985,-0.14103
22687,22848,Oc1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,WWRAJRRTZSSLRO-BUHFOSPRSA-N,-3.079,288.78397,-39.06234,529.38406,6.18853,-1019.69995,-0.11999,-0.03617,-1019.74243,-0.13224,-0.04447,1674.974132895,-1294.2416,-0.14627,-0.0643
22688,22849,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,WWYNPGGDLHXOTQ-BUHFOSPRSA-N,-5.276,270.18192,-16.0611,498.92437,5.93856,-1095.95672,-0.1389,-0.04847,-1095.96981,-0.13674,-0.04822,1545.971510735,-3915.59771,-0.19666,-0.1386
22689,22850,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,WXIBGSIXAHUDPR-BUHFOSPRSA-N,-1.506,345.83814,-54.60235,611.73205,6.86435,-1552.10935,-0.16409,-0.12314,-1552.15977,-0.16099,-0.12386,2708.728731127,-1095.95957,-0.13736,-0.05809
22690,22851,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,WXIUCYPJFSSDON-BUHFOSPRSA-N,-3.768,466.97002,-60.42633,765.75166,8.12835,-3915.60416,-0.19613,-0.14119,-3915.66786,-0.17292,-0.1239,5595.611148015,-1130.30075,-0.1231,-0.03257
22691,22852,c1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,WZXUEWLWNKIUBL-BUHFOSPRSA-N,-5.256,277.42538,-16.8178,512.53705,6.05027,-1195.10636,-0.14257,-0.05684,-1195.12061,-0.13737,-0.05357,1671.957803407,-1095.9558,-0.13805,-0.05649
22692,22853,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4O,XBKBMTOSISGUKD-BUHFOSPRSA-N,-3.388,287.19076,-36.13736,524.21343,6.1461,-1019.70388,-0.12204,-0.03502,-1019.7438,-0.13455,-0.03324,1680.88708815,-1195.10333,-0.14228,-0.05295
22693,22854,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(C(=O)O)cc4C(=O)O,XFLXFANHQMSQEG-BUHFOSPRSA-N,-3.335,320.88185,-43.97999,565.38223,6.48396,-1363.70782,-0.15489,-0.11454,-1363.74882,-0.1537,-0.11575,2313.439226979,-897.65509,-0.12989,-0.04232
22694,22855,c1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,XFZZWFMUMRSMJE-BUHFOSPRSA-N,-4.397,288.53103,-42.04852,528.77599,6.18354,-1019.7021,-0.11491,-0.03189,-1019.74695,-0.12916,-0.04054,1659.97495513,-4539.0123,-0.20313,-0.1438
22695,22856,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)ccc4,XGXPAGUQVGZJRM-BUHFOSPRSA-N,-3.579,277.15367,-46.28692,510.99357,6.03761,-1174.26846,-0.11857,-0.04752,-1174.31753,-0.12308,-0.04388,1800.343416813,-1363.71676,-0.15491,-0.0966
22696,22857,Oc1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,XHNPYHVMATTZRN-BUHFOSPRSA-N,-3.255,278.08335,-31.84003,511.75979,6.0439,-964.40513,-0.12498,-0.03471,-964.43954,-0.13606,-0.03503,1553.980047882,-3915.6043,-0.19566,-0.13727
22697,22858,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,XHSOCPFZBANCSH-BUHFOSPRSA-N,-3.572,270.99248,-18.56074,502.88638,5.97107,-1095.96316,-0.13962,-0.05408,-1095.97942,-0.13632,-0.05252,1529.666706961,-1019.70389,-0.12124,-0.03064
22698,22859,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XIPVSWIKJUMGNQ-BUHFOSPRSA-N,-1.744,440.7113,-49.15907,746.47906,7.97019,-3915.58785,-0.19294,-0.14661,-3915.63985,-0.17293,-0.13442,5761.835751077,-1019.70383,-0.1207,-0.02925
22699,22860,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,XIZOXBOHYGPZJM-BUHFOSPRSA-N,-3.795,284.14543,-15.33256,518.82624,6.10189,-1294.25245,-0.14698,-0.05531,-1294.26486,-0.1405,-0.05222,1826.485130001,-3915.58106,-0.19161,-0.14441
22700,22861,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,XJBTZESYRJMYDQ-BUHFOSPRSA-N,-4.907,276.97458,-16.81125,508.92902,6.02066,-1195.10178,-0.14243,-0.05375,-1195.11626,-0.13729,-0.05113,1675.386442453,-1023.96253,-0.11743,-0.03646
22701,22862,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XJQGSNTXJCJDRK-BUHFOSPRSA-N,-0.753,261.36056,-31.61421,486.67258,5.83801,-948.80846,-0.12627,-0.04066,-948.84032,-0.12962,-0.04496,1417.588079062,-1074.99964,-0.12249,-0.03528
22702,22863,c1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,XKSSJEFCSYYNCZ-BUHFOSPRSA-N,-4.726,266.79619,-39.12675,496.06217,5.91507,-1023.96323,-0.1195,-0.0402,-1024.00343,-0.12558,-0.04654,1523.68056697,-996.80972,-0.13374,-0.05101
22703,22864,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4F,XOQPKQQNGFVXQH-BUHFOSPRSA-N,-5.311,326.26577,-45.93956,580.78557,6.61038,-1363.71145,-0.15225,-0.10022,-1363.75324,-0.15031,-0.10488,2285.731354022,-1174.2652,-0.12273,-0.04797
22704,22865,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XPOSEQOTZCFLBW-BUHFOSPRSA-N,-0.742,289.29335,-43.53971,532.11006,6.21091,-1019.70316,-0.11805,-0.02858,-1019.74981,-0.13211,-0.03058,1670.616950819,-1175.29692,-0.14925,-0.10222
22705,22866,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4,XRDNITFQHFCXHS-BUHFOSPRSA-N,-3.661,260.68365,-10.83159,483.78363,5.8143,-1443.08609,-0.21118,-0.11308,-1443.09318,-0.21917,-0.12409,1370.89504274,-1294.25256,-0.14693,-0.05835
22706,22867,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,XRFNOMGCQRISKY-BUHFOSPRSA-N,-3.747,287.46127,-10.53629,525.16757,6.15393,-1839.69445,-0.22136,-0.12925,-1839.70061,-0.22198,-0.13157,1904.54152784,-853.80534,-0.13207,-0.04116
22707,22868,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,XRODFALXEGKJJS-BUHFOSPRSA-N,-5.045,290.69511,-30.56048,527.53991,6.1734,-1608.99719,-0.16702,-0.09454,-1609.029,-0.17868,-0.11238,1754.310252881,-2668.77146,-0.17207,-0.10676
22708,22869,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,XSVVFIPXRCYZSP-BUHFOSPRSA-N,-5.0,281.9826,-34.58416,508.8629,6.02012,-1743.71464,-0.1861,-0.11745,-1743.74913,-0.19398,-0.12248,1922.548020086,-1249.42246,-0.11682,-0.04851
22709,22870,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)cc4,XTPIOXSYPKPUFR-BUHFOSPRSA-N,-3.399,280.84568,-10.45156,514.691,6.06795,-1740.54724,-0.22147,-0.12667,-1740.55362,-0.22355,-0.13107,1769.386484881,-948.81045,-0.12298,-0.04119
22710,22871,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,XUAZWZFRTFVZGX-BUHFOSPRSA-N,-5.195,280.94336,-11.08991,514.20493,6.06396,-1740.54683,-0.21889,-0.12469,-1740.55378,-0.22165,-0.12931,1765.649937775,-1195.10528,-0.14229,-0.05729
22711,22872,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,XURJLUDXIMDMHM-BUHFOSPRSA-N,-3.614,333.15246,-40.72382,595.40754,6.73037,-2008.27083,-0.22894,-0.14831,-2008.30641,-0.23709,-0.14606,2464.578893486,-3915.60686,-0.19487,-0.13903
22712,22873,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,XUXDEJOKBIAVEX-BUHFOSPRSA-N,-1.102,298.53069,-31.06743,534.64003,6.23167,-1664.3007,-0.16834,-0.09992,-1664.33163,-0.17806,-0.11533,1913.600995759,-948.8089,-0.12057,-0.04033
22713,22874,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4O,XUYXCNJLHQLAIO-BUHFOSPRSA-N,-3.386,377.69625,-59.57255,655.24155,7.22142,-2385.04279,-0.22972,-0.13808,-2385.09784,-0.23538,-0.14435,3583.944626877,-996.80368,-0.13435,-0.04738
22714,22875,Nc1c(N)c(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,XVJFAKDTSBEEQS-BUHFOSPRSA-N,-3.744,293.45832,-9.47458,534.13393,6.22752,-1938.8353,-0.22627,-0.13343,-1938.84008,-0.22466,-0.13347,2055.721642147,-1552.11944,-0.16264,-0.1214
22715,22876,Fc1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,XVYJAQGLLDKOQQ-BUHFOSPRSA-N,-4.889,300.20602,-10.53833,545.30316,6.31918,-2037.98361,-0.22803,-0.13421,-2037.98981,-0.22505,-0.13264,2195.77792752,-1363.71424,-0.15371,-0.10878
22716,22877,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,XXSYWAWCFVEJLS-BUHFOSPRSA-N,-0.744,360.21469,-50.42282,632.81315,7.03735,-2196.66579,-0.23269,-0.13943,-2196.71031,-0.23575,-0.14368,2993.287626498,-2117.27422,-0.17426,-0.1277
22717,22878,Fc1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4,YACMUAJVCNBIKZ-BUHFOSPRSA-N,-5.176,287.43741,-11.51822,525.10797,6.15344,-1839.69131,-0.22296,-0.12888,-1839.69878,-0.22266,-0.13045,1891.754131621,-1195.10202,-0.14259,-0.05217
22718,22879,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YAEWQYYHOYBQPO-BUHFOSPRSA-N,-0.805,415.34798,-36.7798,696.35733,7.55885,-3936.73772,-0.25793,-0.16264,-3936.77342,-0.24501,-0.1509,4981.690940413,-1393.39949,-0.15128,-0.05814
22719,22880,c1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,YBBYIQVBVWJWHG-BUHFOSPRSA-N,-4.961,282.18879,-33.49545,513.20169,6.05573,-1743.71567,-0.18875,-0.10702,-1743.74877,-0.19736,-0.11792,1900.730107984,-853.80343,-0.12539,-0.04094
22720,22881,Nc1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4N,YCCZHIFOLZXFLG-BUHFOSPRSA-N,-3.833,458.14531,-40.92363,774.24578,8.19806,-4560.17592,-0.27207,-0.17502,-4560.21617,-0.25556,-0.1587,5945.346892095,-1023.96237,-0.12302,-0.03662
22721,22882,Fc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)c(F)c4,YDJXZOPFVBEGKZ-BUHFOSPRSA-N,-4.967,389.82321,-37.74288,660.01528,7.2606,-3313.33842,-0.25877,-0.16384,-3313.377,-0.24324,-0.14804,3925.734896591,-3915.61149,-0.19579,-0.13812
22722,22883,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,YFODRXDOYYFDOR-BUHFOSPRSA-N,-5.143,280.33453,-9.99087,511.98108,6.04571,-1740.54508,-0.22112,-0.12667,-1740.55093,-0.22381,-0.13164,1783.162875735,-1294.25272,-0.14783,-0.05588
22723,22884,c1ccc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,YGIBMZBQYOIBKF-BUHFOSPRSA-N,-4.287,350.27008,-31.74318,611.70768,6.86415,-2689.92491,-0.24707,-0.15212,-2689.95571,-0.23712,-0.14234,2863.824000248,-1099.11394,-0.12027,-0.03868
22724,22885,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YGKRBNZPXGHIKI-BUHFOSPRSA-N,-0.778,299.90012,-9.48221,543.9169,6.3078,-2037.98399,-0.22782,-0.13551,-2037.98859,-0.22475,-0.13364,2195.538955977,-3915.60194,-0.19666,-0.13644
22725,22886,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,YJSUWKLOAWPWQX-BUHFOSPRSA-N,-3.64,424.01574,-79.50427,724.39187,7.78892,-2761.81543,-0.23701,-0.14775,-2761.89039,-0.24255,-0.14976,4591.219413407,-2668.77214,-0.17503,-0.11089
22726,22887,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YJZAUWOFDMZHCX-BUHFOSPRSA-N,-0.829,292.86761,-40.3391,526.68828,6.16641,-1894.02549,-0.17944,-0.11177,-1894.06971,-0.18836,-0.12137,2226.42175167,-948.80862,-0.12631,-0.04084
22727,22888,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(N)c(N)cc4,YKBDWVBLNZBWBC-BUHFOSPRSA-N,-3.715,287.3714,-10.37658,524.97035,6.15231,-1839.69549,-0.22634,-0.13134,-1839.70167,-0.22636,-0.1331,1904.41442241,-1019.69976,-0.11996,-0.03615
22728,22889,c1c(N)cc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,YKMUAAAMGSRBBS-BUHFOSPRSA-N,-3.694,286.33309,-39.58114,520.99653,6.1197,-1818.85886,-0.18501,-0.1106,-1818.90058,-0.19141,-0.12226,2076.328858163,-1095.95674,-0.13885,-0.04847
22729,22890,O=S(=O)(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YLUPJCIOPKAERT-BUHFOSPRSA-N,-0.634,271.30398,-26.57722,499.32188,5.94182,-1593.39495,-0.19638,-0.11516,-1593.42033,-0.20462,-0.12545,1629.378445541,-1552.10984,-0.16412,-0.1231
22730,22891,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,YMGCXEGNQCNTBX-BUHFOSPRSA-N,-3.577,276.49555,-26.07753,500.12947,5.94845,-1668.55826,-0.18905,-0.1218,-1668.58276,-0.19545,-0.12546,1791.97089586,-3915.60332,-0.19615,-0.14118
22731,22892,Nc1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(N)c4N,YMWBPUIUDATTAE-BUHFOSPRSA-N,-4.028,356.71943,-50.5115,625.69725,6.97896,-2196.65471,-0.22914,-0.14765,-2196.70142,-0.23911,-0.14525,2958.476126472,-1195.10615,-0.14262,-0.05685
22732,22893,c1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,YNHNJNXTFIDLEA-BUHFOSPRSA-N,-4.838,297.77122,-36.00345,539.91016,6.27492,-1664.29532,-0.16584,-0.09182,-1664.33319,-0.17707,-0.11112,1889.396656862,-1019.70349,-0.12209,-0.03501
22733,22894,Oc1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,YNSPTDCIAPBCSL-BUHFOSPRSA-N,-3.019,286.67658,-9.66527,525.51448,6.15678,-1839.69202,-0.22203,-0.12797,-1839.69691,-0.22278,-0.13045,1903.213319632,-1363.70785,-0.15488,-0.11447
22734,22895,O=C(O)c1c(C(=O)O)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,YOWXBZVMPAWDTQ-BUHFOSPRSA-N,-3.876,287.14003,-41.11459,523.08759,6.13686,-1818.85917,-0.18148,-0.10708,-1818.90321,-0.19066,-0.12091,2059.392991348,-1019.70171,-0.11492,-0.03189
22735,22896,Fc1c(F)c(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4,YPHSISOOYMGBEZ-BUHFOSPRSA-N,-5.292,346.98373,-32.5197,611.10557,6.8592,-2689.92061,-0.23437,-0.13466,-2689.95248,-0.23335,-0.13624,2909.380240203,-1174.26853,-0.11858,-0.04757
22736,22897,c1ccc(N)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,YRGCZJKLWKCXDC-BUHFOSPRSA-N,-4.091,382.36627,-32.32187,663.14869,7.28631,-3313.34582,-0.25132,-0.15438,-3313.37658,-0.2421,-0.14648,3783.805081924,-964.40464,-0.12501,-0.0347
22737,22898,c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YRSUTJQKGODYJT-BUHFOSPRSA-N,-1.706,270.57125,-25.74556,498.38949,5.93417,-1593.39415,-0.20617,-0.11892,-1593.41808,-0.21144,-0.1269,1640.326327522,-1095.96314,-0.13963,-0.05409
22738,22899,c1cc(O)c(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(O)c4O,YRXNJWPVCJEOLM-BUHFOSPRSA-N,-3.26,299.48662,-8.48932,543.05002,6.30069,-2037.98242,-0.22886,-0.1357,-2037.98599,-0.22647,-0.13457,2212.055513611,-3915.58723,-0.19297,-0.14654
22739,22900,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)O,YSUVCLUDHIVZSF-BUHFOSPRSA-N,-3.659,307.08925,-41.94528,553.14237,6.38351,-1719.59502,-0.16489,-0.09331,-1719.64032,-0.17806,-0.11344,2042.512343819,-1294.25214,-0.14698,-0.05533
22740,22901,c1c(F)c(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,YTHBPGNCZZMYCZ-BUHFOSPRSA-N,-5.115,293.85466,-11.04525,535.65408,6.23999,-1938.8394,-0.22374,-0.13099,-1938.84604,-0.22201,-0.13074,2032.630498731,-1195.10151,-0.14245,-0.05375
22741,22902,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,YTZLVZATIFGBIE-BUHFOSPRSA-N,-0.775,380.28043,-29.81137,648.06907,7.16256,-3313.33339,-0.2403,-0.15311,-3313.36137,-0.23271,-0.14886,3990.258447694,-948.80851,-0.12625,-0.04067
22742,22903,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,YVECJMDLERAETR-BUHFOSPRSA-N,-3.628,383.97561,-60.7071,662.40021,7.28017,-2385.04111,-0.23239,-0.14626,-2385.09764,-0.23716,-0.15034,3518.099469784,-1023.96315,-0.11952,-0.04021
22743,22904,c1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,YVNANCRKKGAHSA-BUHFOSPRSA-N,-4.847,292.26524,-43.11885,529.05797,6.18586,-1894.02202,-0.17993,-0.11237,-1894.0681,-0.18904,-0.12218,2211.654805891,-1363.71148,-0.15232,-0.10023
22744,22905,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)ccc4C(=O)O,YWLZKBQNTHCCOU-BUHFOSPRSA-N,-3.378,293.30829,-9.40446,532.7409,6.21608,-1938.83216,-0.22689,-0.13207,-1938.83722,-0.22602,-0.13329,2075.209069611,-1019.70314,-0.11803,-0.02858
22745,22906,O=C(O)c1ccc(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,YWQJFNFFDXAOJN-BUHFOSPRSA-N,-3.689,325.8027,-45.58107,574.68937,6.56034,-1830.2013,-0.15462,-0.0879,-1830.24807,-0.1676,-0.10559,2372.859891352,-1443.08622,-0.2112,-0.11311
22746,22907,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,YWQYXAWOJHKOCO-BUHFOSPRSA-N,-2.267,315.65384,-43.05057,562.67876,6.46178,-1774.90021,-0.16161,-0.08883,-1774.94611,-0.17388,-0.10797,2194.222395055,-1839.69458,-0.22137,-0.12928
22747,22908,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,YXNDQHGQYQRCPG-BUHFOSPRSA-N,-4.986,492.11731,-47.57126,806.17672,8.46011,-5183.57003,-0.2833,-0.18786,-5183.61815,-0.26405,-0.1677,7282.881158636,-1608.99736,-0.16702,-0.09449
22748,22909,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)cc(F)c4F,YYCGQQRYPCDCRX-BUHFOSPRSA-N,-5.572,280.92125,-25.6174,515.85755,6.07752,-1553.68917,-0.17911,-0.10308,-1553.71509,-0.18832,-0.12003,1609.214775448,-1743.71481,-0.18611,-0.11748
22749,22910,Nc1cccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4,YYSJQQWAOZQVIP-BUHFOSPRSA-N,-4.065,287.35073,-34.13854,517.39791,6.09017,-1818.87256,-0.18286,-0.11324,-1818.90839,-0.18897,-0.12107,2070.648138063,-1740.54736,-0.2215,-0.12668
22750,22911,c1ccc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,ZAGAFWQCEYIYHZ-BUHFOSPRSA-N,-3.53,334.24316,-40.5866,592.0271,6.70263,-2008.26812,-0.22564,-0.12893,-2008.30438,-0.23072,-0.13495,2575.884884681,-1740.54688,-0.21889,-0.12472
22751,22912,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZDBSDHWYMHPKJA-BUHFOSPRSA-N,-0.802,307.31301,-22.70778,556.25865,6.40909,-2066.50554,-0.22648,-0.13032,-2066.52548,-0.22692,-0.13291,2030.121658809,-2008.27133,-0.22887,-0.14834
22752,22913,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,ZDMGGHYWCGYKMQ-BUHFOSPRSA-N,-5.31,356.11107,-51.80957,616.41814,6.9028,-2196.65387,-0.23536,-0.153,-2196.70188,-0.2382,-0.14781,3045.830129925,-1664.30085,-0.16835,-0.0999
22753,22914,c1c(O)cc(O)c(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,ZDMGYKKQHYBYDJ-BUHFOSPRSA-N,-3.21,481.84754,-39.36364,798.38787,8.39619,-5183.57025,-0.27796,-0.17947,-5183.60767,-0.26115,-0.16378,7211.262339382,-2385.0434,-0.22976,-0.13814
22754,22915,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZHQQJPRFRGIIPD-BUHFOSPRSA-N,-0.801,380.44628,-57.81156,654.88125,7.21846,-2385.0636,-0.23746,-0.15158,-2385.1158,-0.24101,-0.15137,3550.869479128,-1938.83527,-0.22626,-0.13337
22755,22916,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)ccc4,ZIPDNTVLEVXJAX-BUHFOSPRSA-N,-1.563,277.10986,-31.74674,509.70748,6.02705,-1668.55241,-0.19051,-0.10671,-1668.58523,-0.19906,-0.12148,1757.969738033,-2037.98361,-0.22803,-0.13424
22756,22917,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)ccc4,ZITGNFHNWAKGFO-BUHFOSPRSA-N,-3.725,297.99587,-33.5732,536.70595,6.24862,-1664.29415,-0.15576,-0.102,-1664.32961,-0.16697,-0.11828,1924.20632642,-2196.66615,-0.23266,-0.13932
22757,22918,Nc1cc(N)c(N)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)N,ZIVDYQURTQHCKR-BUHFOSPRSA-N,-3.74,293.01554,-40.65755,528.5829,6.18196,-1894.02425,-0.18123,-0.11608,-1894.06826,-0.18852,-0.12455,2227.1453677,-1839.69139,-0.22294,-0.12884
22758,22919,c1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cccc4F,ZIZSRRWWLZNREG-BUHFOSPRSA-N,-5.028,521.26805,-51.95169,824.00653,8.60644,-5806.94632,-0.29113,-0.20483,-5807.00167,-0.26976,-0.17659,8747.949545591,-3936.738,-0.25803,-0.16276
22759,22920,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(O2)=C(/N3)Oc(c34)ccc(c4)C(=O)O,ZLJXYYQOIPPIAK-BUHFOSPRSA-N,-3.688,286.49702,-9.07599,522.28259,6.13025,-1839.67979,-0.2241,-0.12843,-1839.68421,-0.22513,-0.1314,1926.846030793,-1743.71578,-0.18875,-0.10701
22760,22921,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ZMGZMLLVTUVUFQ-BUHFOSPRSA-N,-0.803,308.76021,-39.14595,549.78076,6.35593,-1719.60114,-0.15029,-0.09189,-1719.64333,-0.16547,-0.10995,2059.7824934,-4560.17586,-0.27208,-0.17502
22761,22922,Fc1cc(F)c(F)c(c12)N/C(O2)=C(/N3)Oc(c34)cc(F)cc4,ZMRXOOIBYLOXMM-BUHFOSPRSA-N,-5.183,493.86634,-49.52499,789.21277,8.32089,-5183.55007,-0.27357,-0.18412,-5183.59997,-0.25658,-0.16789,7499.141078666,-3313.33851,-0.25878,-0.16384
22762,22923,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(N)c4N,ZOABZQOGNCUYDR-BUHFOSPRSA-N,-3.715,299.54418,-36.74612,536.6713,6.24834,-1664.28863,-0.14516,-0.09478,-1664.32208,-0.15664,-0.11258,1934.100667815,-1740.54517,-0.22116,-0.12668
22763,22924,O=C(O)c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(C(=O)O)c4C(=O)O,ZOQXAUQOPBNRLL-BUHFOSPRSA-N,-3.533,333.53511,-41.06401,584.93886,6.64446,-2008.26628,-0.23286,-0.145,-2008.30353,-0.23424,-0.14139,2581.867788834,-2689.92501,-0.24711,-0.15217
22764,22925,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)c(c4)N,ZPSAXHOHZNGXSD-BUHFOSPRSA-N,-3.686,469.82695,-52.71615,779.62738,8.24223,-4560.16273,-0.26658,-0.16881,-4560.21608,-0.25347,-0.15691,5975.640844344,-2037.98405,-0.22784,-0.13551
22765,22926,c1c(O)c(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)c(O)c(c4)O,ZQEJLMMUMLQHPA-BUHFOSPRSA-N,-3.099,287.57304,-38.95379,522.52942,6.13228,-1818.86793,-0.17661,-0.10542,-1818.91027,-0.18703,-0.11773,2048.933814124,-2761.81592,-0.23704,-0.14776
22766,22927,Nc1c(N)ccc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4N,ZRUYCNGEKFCKLF-BUHFOSPRSA-N,-3.572,300.58537,-36.256,539.48338,6.27142,-1664.30343,-0.1547,-0.0841,-1664.34029,-0.16883,-0.10373,1903.303613529,-1894.02554,-0.17944,-0.11179
22767,22928,Fc1cc(F)cc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4,ZSCCQYUIMLFXFE-BUHFOSPRSA-N,-4.912,281.20718,-11.48632,514.36688,6.06529,-1740.54582,-0.21877,-0.12327,-1740.55368,-0.22178,-0.12849,1769.956796009,-1839.69561,-0.22636,-0.1313
22768,22929,O=S(=O)(O)c(c1)ccc(c12)N/C(O2)=C(/N3)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZSRSNLRESXNCIG-BUHFOSPRSA-N,-0.743,380.20002,-57.22851,659.2925,7.25466,-2385.06418,-0.23951,-0.15476,-2385.11571,-0.24252,-0.15525,3487.73988482,-1818.85909,-0.18503,-0.11051
22769,22930,Fc1c(F)cc(F)c(c12)N/C(O2)=C(/N3)Oc(c34)c(F)ccc4F,ZUMRZGJOWNGGCQ-BUHFOSPRSA-N,-5.14,336.26388,-39.63183,600.19298,6.76965,-2008.2827,-0.22948,-0.13182,-2008.31666,-0.23304,-0.1366,2488.971647419,-1593.39515,-0.19632,-0.11526
22770,22931,Fc1c(F)ccc(c12)N/C(O2)=C(/N3)Oc(c34)ccc(F)c4F,ZUNCMZAQTRQGSV-BUHFOSPRSA-N,-5.274,279.85824,-24.72385,509.44364,6.02489,-1553.69341,-0.17748,-0.10285,-1553.71501,-0.18513,-0.11757,1644.655125669,-1668.55841,-0.18907,-0.12183
22771,22932,c1cccc(c12)N/C(O2)=C(/N3)Oc(c34)c(O)cc(c4)O,ZXSWOQOGUUKPGU-BUHFOSPRSA-N,-3.666,276.99756,-35.47676,508.17056,6.01444,-1668.54979,-0.19531,-0.11444,-1668.58569,-0.20436,-0.12545,1753.515731838,-2196.65521,-0.22904,-0.14765
22772,22933,c1cc(O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(O)c(c4)O,ZYXVRUKMXWIXGP-BUHFOSPRSA-N,-3.467,299.39842,-39.13908,539.16478,6.2688,-1664.28953,-0.14577,-0.09539,-1664.32754,-0.15818,-0.11481,1916.086686556,-1664.29555,-0.16584,-0.09182
22773,22934,O=C(O)c1cc(C(=O)O)cc(c12)N/C(O2)=C(/N3)Oc(c34)cccc4C(=O)O,ZZHBCNFWKVSWPW-BUHFOSPRSA-N,-3.547,325.45274,-45.2853,574.94868,6.56247,-1830.19929,-0.15079,-0.09305,-1830.24747,-0.16522,-0.11036,2374.064120322,-1839.69218,-0.22204,-0.12797
22774,22935,Nc1cc(N)cc(c12)N/C(O2)=C(/N3)Oc(c34)cc(N)cc4N,ZZQHKMLIXKWTCE-BUHFOSPRSA-N,-3.694,298.61685,-34.09531,538.02753,6.25947,-1664.29822,-0.16545,-0.09468,-1664.33319,-0.17814,-0.11236,1893.890926903,-1818.85934,-0.18148,-0.10708
22775,22936,c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4,YJVXQQKAUCYQIP-UHFFFAOYSA-N,-4.697,298.71998,-37.02394,541.98652,6.29196,-1664.29552,-0.16399,-0.08943,-1664.33442,-0.17567,-0.10964,1873.650643604,-2689.92072,-0.23436,-0.13464
22776,22937,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,ABDLEFYAGXGMFE-UHFFFAOYSA-N,-5.933,393.29678,-41.07265,674.8476,7.38232,-3313.33884,-0.25512,-0.15993,-3313.37993,-0.24299,-0.14834,3781.733185067,-3313.34586,-0.25135,-0.15441
22777,22938,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,ABKRYXYNLVGFBT-UHFFFAOYSA-N,-3.732,307.85643,-39.98679,551.79085,6.37242,-1719.59656,-0.15043,-0.09349,-1719.63935,-0.1657,-0.11211,2044.175257313,-1593.39441,-0.20618,-0.11896
22778,22939,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,ABQFRGIHCFCKMX-UHFFFAOYSA-N,-3.817,399.92507,-65.09049,680.50291,7.42873,-2573.45258,-0.2445,-0.16487,-2573.51127,-0.24641,-0.16206,4060.232398581,-2037.98253,-0.22885,-0.13568
22779,22940,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,ACFBZMXNLYWDDZ-UHFFFAOYSA-N,-5.569,418.20357,-37.91902,715.67008,7.71734,-3936.74567,-0.25979,-0.16798,-3936.78206,-0.2456,-0.15615,4838.275889461,-1719.59534,-0.16488,-0.09328
22780,22941,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,ACZGCLUBLVABOM-UHFFFAOYSA-N,-5.606,382.46684,-30.11457,658.64538,7.24935,-3313.34987,-0.25916,-0.16349,-3313.37878,-0.2437,-0.14718,3823.136454361,-1938.83925,-0.22374,-0.13097
22781,22942,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,ADJWKRVWCKURLH-UHFFFAOYSA-N,-4.469,350.5209,-33.64876,619.34802,6.92685,-2689.92226,-0.23828,-0.14003,-2689.95489,-0.23501,-0.1385,2828.078262488,-3313.33338,-0.24027,-0.15318
22782,22943,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)ccc(N)c4N,AEGVZBZAERIQDN-UHFFFAOYSA-N,-3.271,439.95502,-52.73954,747.78133,7.98087,-3936.75207,-0.26532,-0.1681,-3936.80573,-0.25005,-0.1524,4755.180849892,-2385.04167,-0.2324,-0.14627
22783,22944,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,AHSWKUPPFZZWSC-UHFFFAOYSA-N,-3.465,306.95647,-29.99774,547.24004,6.33507,-1819.88485,-0.22664,-0.13823,-1819.91067,-0.2305,-0.13898,2157.504646638,-1894.02215,-0.17994,-0.1124
22784,22945,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,AINBSPJUGZHRSD-UHFFFAOYSA-N,-6.015,446.67742,-36.12206,748.62859,7.98783,-4560.16549,-0.27196,-0.17482,-4560.19954,-0.25648,-0.16009,6007.193835332,-1938.83206,-0.22685,-0.13205
22785,22946,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,AIYHOGQMSXHALD-UHFFFAOYSA-N,-6.125,282.24118,-38.49944,513.00331,6.0541,-1743.71204,-0.19317,-0.11395,-1743.75145,-0.19993,-0.12251,1903.998809981,-1830.2014,-0.15462,-0.08786
22786,22947,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,AKTJZKJWKUOEQD-UHFFFAOYSA-N,-4.032,280.57235,-22.02569,507.22865,6.00671,-1553.69873,-0.17387,-0.10124,-1553.7172,-0.1818,-0.11471,1647.512971653,-1774.90049,-0.16161,-0.08885
22787,22948,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,ALKBSAAONNYQAY-UHFFFAOYSA-N,-6.103,363.86643,-51.66579,630.26636,7.01645,-2196.66456,-0.23544,-0.14634,-2196.71164,-0.23758,-0.14968,2954.74804046,-5183.56992,-0.28334,-0.18788
22788,22949,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AMEDCQIUZLWPQH-UHFFFAOYSA-N,-1.772,290.24104,-31.25162,525.74723,6.15869,-1608.98901,-0.14764,-0.09895,-1609.01867,-0.15844,-0.11628,1769.031654107,-1553.68935,-0.1791,-0.10315
22789,22950,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,APWKZNTURVSSOR-UHFFFAOYSA-N,-3.733,286.83876,-10.0292,523.78984,6.14262,-1839.689,-0.22485,-0.12854,-1839.69471,-0.22542,-0.13117,1912.821232739,-1818.87263,-0.18287,-0.11327
22790,22951,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,AQKZFPRIEYDBJY-UHFFFAOYSA-N,-1.033,483.40491,-44.30569,790.81974,8.33408,-5183.54857,-0.28151,-0.18748,-5183.59395,-0.25964,-0.16828,7460.829545351,-2008.26851,-0.22563,-0.12895
22791,22952,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,AQTPJLAXKZZGFS-UHFFFAOYSA-N,-2.344,281.41925,-32.17643,513.78175,6.06049,-1743.70445,-0.18262,-0.10765,-1743.73793,-0.19081,-0.12091,1929.870609812,-2066.50565,-0.22648,-0.13031
22792,22953,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,ASPUEJPAKCVNBH-UHFFFAOYSA-N,-5.559,333.24461,-42.05256,588.69928,6.67532,-2008.25629,-0.22712,-0.13467,-2008.2941,-0.22958,-0.13933,2592.104274016,-2196.65433,-0.23548,-0.15294
22793,22954,O=S(=O)(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,ASXSNRFJUYCTNK-UHFFFAOYSA-N,-3.133,296.80571,-48.98943,536.15971,6.24414,-1969.17188,-0.18079,-0.10569,-1969.22501,-0.18972,-0.11876,2365.127672558,-5183.57024,-0.27798,-0.17948
22794,22955,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,ATMYCBYOOPSAPA-UHFFFAOYSA-N,-6.145,307.63474,-40.30905,551.93024,6.37357,-1719.59847,-0.16619,-0.09343,-1719.64178,-0.17903,-0.11231,2047.032628238,-2385.06442,-0.23738,-0.15155
22795,22956,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ATONGNGJEXFLER-UHFFFAOYSA-N,-3.336,426.63829,-42.38415,718.80932,7.74311,-3936.75019,-0.25702,-0.16457,-3936.7921,-0.24498,-0.15405,4850.055977204,-1668.55256,-0.19051,-0.10674
22796,22957,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(O)c4O,AXHPFYIAVCGSMS-UHFFFAOYSA-N,-3.232,306.2445,-8.3836,553.15997,6.38366,-2137.1314,-0.23212,-0.14143,-2137.13498,-0.22809,-0.13814,2374.434823315,-1664.29435,-0.15577,-0.10197
22797,22958,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,AXMHEVNSDCNMDU-UHFFFAOYSA-N,-5.925,376.68156,-59.16063,657.08985,7.23659,-2385.04539,-0.23132,-0.1518,-2385.10042,-0.24225,-0.14866,3430.331359797,-1894.02415,-0.18123,-0.11602
22798,22959,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,AYWOLLWEVJXTOR-UHFFFAOYSA-N,-3.604,289.79787,-31.5746,529.59353,6.19025,-1608.99365,-0.16781,-0.09157,-1609.02675,-0.17865,-0.11065,1739.122670916,-5806.94595,-0.29111,-0.20484
22799,22960,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,AZAVAUBXCWACRN-UHFFFAOYSA-N,-4.145,280.6833,-10.67536,515.2971,6.07293,-1740.54471,-0.21946,-0.12567,-1740.551,-0.22122,-0.12949,1754.179632801,-1839.67988,-0.2241,-0.12843
22800,22961,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,BCNHRYPUQQHHJQ-UHFFFAOYSA-N,-3.95,378.37896,-26.51015,652.59082,7.19967,-3313.34295,-0.24987,-0.1642,-3313.36686,-0.23459,-0.15492,4001.26725369,-1719.60131,-0.1503,-0.0919
22801,22962,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,BCZPEXJULGXCJV-UHFFFAOYSA-N,-4.059,271.36622,-22.78251,500.54653,5.95187,-1593.39778,-0.19272,-0.10735,-1593.42002,-0.20024,-0.12142,1634.033386155,-5183.54986,-0.27358,-0.18411
22802,22963,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,BCZZCNABNHZEGP-UHFFFAOYSA-N,-3.353,271.65452,-23.83737,497.35977,5.92572,-1593.40264,-0.19664,-0.11182,-1593.42455,-0.20448,-0.12117,1629.308749819,-1664.28864,-0.14517,-0.09478
22803,22964,Fc1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,BDBOOCVBYUEJBF-UHFFFAOYSA-N,-6.125,293.10691,-9.03725,535.11373,6.23556,-1938.83972,-0.22558,-0.13228,-1938.84375,-0.22434,-0.13251,2045.536518504,-2008.26679,-0.23283,-0.14499
22804,22965,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,BFOBJHNBLRUAPT-UHFFFAOYSA-N,-3.56,316.64604,-42.47753,561.31632,6.4506,-1774.90082,-0.15093,-0.09317,-1774.94598,-0.16555,-0.11078,2208.795319672,-4560.16266,-0.26663,-0.16887
22805,22966,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,BIOOMOQDZMDKLX-UHFFFAOYSA-N,-3.011,397.14868,-67.53158,681.63364,7.43801,-2573.43168,-0.23631,-0.15371,-2573.49419,-0.24188,-0.1543,4066.752651549,-1818.86802,-0.17663,-0.10542
22806,22967,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,BIVLNPPODFAIDC-UHFFFAOYSA-N,-2.544,276.76481,-31.89101,506.88638,6.0039,-1668.55361,-0.18395,-0.11474,-1668.58457,-0.19419,-0.12251,1770.104860459,-1664.30348,-0.15472,-0.0841
22807,22968,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,BJVRDTVNNOJISV-UHFFFAOYSA-N,-4.067,381.8061,-60.17535,661.83916,7.27556,-2385.04924,-0.23281,-0.14532,-2385.10515,-0.23916,-0.14784,3466.452242088,-1740.54583,-0.21876,-0.12326
22808,22969,Fc1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,BKMOEHZXVBMZCA-UHFFFAOYSA-N,-6.098,447.56441,-89.28377,758.39458,8.06797,-2950.19887,-0.23902,-0.15074,-2950.28387,-0.24473,-0.15266,5220.300157082,-2385.06492,-0.23961,-0.15475
22809,22970,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,BLLASNDTRKLGRT-UHFFFAOYSA-N,-3.601,297.10102,-35.79191,537.14342,6.25221,-1664.29284,-0.17117,-0.09601,-1664.32919,-0.1808,-0.11449,1909.905483742,-2008.28325,-0.22945,-0.13181
22810,22971,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,BMFQSSIPKUXICD-UHFFFAOYSA-N,-5.874,299.63855,-36.63756,540.70867,6.28147,-1664.2994,-0.15852,-0.08682,-1664.33726,-0.17167,-0.1066,1888.5112058,-1553.69349,-0.17755,-0.10279
22811,22972,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,BNFVDBABXHGISC-UHFFFAOYSA-N,-2.37,287.35059,-37.38136,521.41855,6.12316,-1818.87165,-0.18597,-0.10614,-1818.91059,-0.19409,-0.11715,2039.648852604,-1668.54998,-0.19528,-0.11453
22812,22973,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,BOTOBMUYSRKFBR-UHFFFAOYSA-N,-3.688,288.85678,-30.60177,527.69901,6.17471,-1608.99335,-0.16901,-0.094,-1609.0254,-0.17942,-0.112,1754.126124768,-1664.28963,-0.14576,-0.09536
22813,22974,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)cc(O)c4O,BOWHDDMVBUTTCC-UHFFFAOYSA-N,-3.425,308.42543,-38.63829,549.2845,6.35185,-1719.59538,-0.15327,-0.09746,-1719.63573,-0.1652,-0.11439,2075.885811048,-1830.19947,-0.15079,-0.09307
22814,22975,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,BOYZWDZZQRHVPO-UHFFFAOYSA-N,-5.961,297.84047,-33.11268,535.71807,6.24052,-1664.29768,-0.1671,-0.09478,-1664.33093,-0.17726,-0.11185,1914.44782532,-1664.29837,-0.16538,-0.09464
22815,22976,Nc1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,BSKKYXIQEGUGHP-UHFFFAOYSA-N,-3.662,281.08872,-11.6756,516.78892,6.08517,-1740.54644,-0.21641,-0.12328,-1740.5537,-0.21812,-0.12691,1738.378986947,-1664.29572,-0.16399,-0.08944
22816,22977,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,BTYOMFQFEQISLX-UHFFFAOYSA-N,-3.43,316.3698,-44.73687,564.11947,6.4736,-1774.89718,-0.16445,-0.09328,-1774.94378,-0.17733,-0.11199,2208.464428967,-3313.33893,-0.25512,-0.15996
22817,22978,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BUDLDFOGRRHDIE-UHFFFAOYSA-N,-1.064,329.5883,-38.65229,586.46923,6.65702,-2008.27416,-0.23283,-0.14789,-2008.30723,-0.23515,-0.14988,2511.261009997,-1719.59675,-0.15044,-0.09351
22818,22979,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)N,BVZZJUONCMWKRW-UHFFFAOYSA-N,-4.338,333.74382,-47.88205,586.05713,6.65364,-1885.50082,-0.15892,-0.08893,-1885.55049,-0.17187,-0.10613,2530.764133152,-2573.45329,-0.2446,-0.16487
22819,22980,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,BYCVZILROSAKAE-UHFFFAOYSA-N,-3.655,276.57666,-30.27792,503.29433,5.97442,-1668.55574,-0.19804,-0.11804,-1668.58544,-0.20383,-0.12531,1774.164882867,-3936.74572,-0.25978,-0.16797
22820,22981,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,BYIFAOBYYMZULG-UHFFFAOYSA-N,-4.321,272.10158,-29.17293,503.44627,5.97567,-1593.39636,-0.19433,-0.10836,-1593.42467,-0.20324,-0.12136,1609.425927029,-3313.34995,-0.25914,-0.16347
22821,22982,O=S(=O)(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4,BZHIZPWWGNNKIB-UHFFFAOYSA-N,-4.017,382.75703,-60.74447,664.65557,7.29868,-2385.05342,-0.23395,-0.14312,-2385.10882,-0.23967,-0.14564,3470.664972417,-2689.92235,-0.23829,-0.14003
22822,22983,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,CDAFALGSPZUPST-UHFFFAOYSA-N,-4.028,289.8754,-32.08938,524.7925,6.15085,-1608.99621,-0.16763,-0.09389,-1609.02736,-0.1784,-0.11166,1771.020723059,-3936.75212,-0.26538,-0.16821
22823,22984,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CDDKUQHLLJZITR-UHFFFAOYSA-N,-1.021,308.47993,-36.63421,548.68257,6.34691,-1719.59872,-0.15418,-0.0934,-1719.63818,-0.1679,-0.11027,2074.72712989,-1819.88522,-0.22673,-0.1382
22824,22985,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,CDEUFEGIBOYVRJ-UHFFFAOYSA-N,-3.532,289.16076,-34.3217,527.35852,6.17191,-1608.98954,-0.16848,-0.09986,-1609.0229,-0.17948,-0.11869,1768.082442457,-4560.16549,-0.27195,-0.17481
22825,22986,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,CESWIPCXFWIKFT-UHFFFAOYSA-N,-4.137,299.99421,-36.40052,537.733,6.25705,-1664.29664,-0.14323,-0.09055,-1664.33221,-0.1565,-0.10892,1918.613731967,-1743.71224,-0.19317,-0.11388
22826,22987,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,CFPRYAQXEXPYPM-UHFFFAOYSA-N,-3.704,307.33341,-39.02717,550.4237,6.3612,-1719.59853,-0.15846,-0.09055,-1719.63888,-0.17065,-0.10876,2059.31060896,-1553.69877,-0.17389,-0.10129
22827,22988,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(O)c4O,CGMVQYPVTXXZQE-UHFFFAOYSA-N,-3.232,287.4136,-10.64064,524.40379,6.14766,-1839.69473,-0.21998,-0.12702,-1839.70088,-0.22104,-0.12979,1903.749174709,-2196.66509,-0.23537,-0.14623
22828,22989,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CIDQUFOIWXRECY-UHFFFAOYSA-N,-0.918,316.87492,-42.37705,560.80437,6.44639,-1774.89479,-0.14392,-0.09172,-1774.93632,-0.15669,-0.10942,2227.515414215,-1608.98912,-0.14758,-0.09898
22829,22990,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,CIMQXBFEEKWDLS-UHFFFAOYSA-N,-5.942,269.90891,-19.03564,498.06102,5.93147,-1498.38731,-0.18269,-0.10859,-1498.40296,-0.18772,-0.12228,1504.0202096,-1839.68906,-0.22485,-0.12855
22830,22991,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,CIVANBTXZJDLNK-UHFFFAOYSA-N,-3.624,287.42067,-37.27865,521.10634,6.1206,-1818.86809,-0.17683,-0.10469,-1818.90888,-0.18817,-0.11868,2064.883732432,-5183.54813,-0.28151,-0.18747
22831,22992,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CLDYKLLTDKUKTD-UHFFFAOYSA-N,-1.028,350.48996,-31.48649,611.8227,6.86509,-2689.92501,-0.24629,-0.14937,-2689.95569,-0.23625,-0.13973,2861.286877489,-1743.70461,-0.18263,-0.10766
22832,22993,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,CLWUPRPZFXBACG-UHFFFAOYSA-N,-3.432,276.46686,-31.83522,508.8386,6.01992,-1668.55223,-0.19587,-0.11081,-1668.58421,-0.20234,-0.12186,1758.544355448,-2008.25664,-0.2271,-0.13464
22833,22994,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(C(=O)O)c4C(=O)O,CMCOKUYZRHWPMY-UHFFFAOYSA-N,-4.412,392.84438,-39.82214,670.73668,7.34858,-3313.34027,-0.26194,-0.17042,-3313.38035,-0.24369,-0.15124,3841.868428821,-1969.1721,-0.1808,-0.10573
22834,22995,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CMNBLGJRERCNIQ-UHFFFAOYSA-N,-1.032,307.47925,-38.83725,551.20973,6.36765,-1719.59966,-0.16336,-0.08922,-1719.64072,-0.17523,-0.10817,2033.906065605,-1719.59871,-0.16616,-0.09343
22835,22996,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,CNWKACRUHVBFJO-UHFFFAOYSA-N,-3.604,276.24274,-33.85252,506.82945,6.00343,-1668.54918,-0.19858,-0.11799,-1668.58286,-0.20501,-0.12679,1768.840730028,-3936.75013,-0.25702,-0.16457
22836,22997,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,COAOVXLDPXXWMH-UHFFFAOYSA-N,-3.284,359.20058,-52.60145,629.68279,7.01166,-2196.65507,-0.23439,-0.14403,-2196.70253,-0.23666,-0.14556,2980.386782235,-2137.13146,-0.23213,-0.14139
22837,22998,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,COBZCTHKUHUKAQ-UHFFFAOYSA-N,-5.568,287.17508,-36.64931,519.23304,6.10523,-1818.86916,-0.19122,-0.11386,-1818.90661,-0.19911,-0.12184,2056.759930873,-2385.04631,-0.23132,-0.15178
22838,22999,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,COIQGTAEUKGHPD-UHFFFAOYSA-N,-3.678,359.79007,-48.55392,635.47146,7.05917,-2196.68158,-0.23251,-0.13484,-2196.72378,-0.23676,-0.14029,2948.575805029,-1608.99383,-0.1678,-0.09156
22839,23000,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,CQBCOJMVFSVWBE-UHFFFAOYSA-N,-4.469,466.00815,-49.3138,774.03128,8.1963,-4560.16403,-0.27089,-0.17578,-4560.21452,-0.25419,-0.16,6105.046850689,-1740.54486,-0.21947,-0.12569
22840,23001,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,CQGFNZFKZBIKJN-UHFFFAOYSA-N,-4.318,289.72661,-28.46093,524.93303,6.15201,-1608.99494,-0.16917,-0.10156,-1609.0234,-0.17913,-0.11767,1759.686959565,-3313.34297,-0.2499,-0.16417
22841,23002,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,CRXPDVKTGLQJDF-UHFFFAOYSA-N,-4.14,306.26998,-8.43391,552.29469,6.37656,-2137.13191,-0.23027,-0.13923,-2137.13549,-0.22659,-0.13657,2373.3659096,-1593.39792,-0.19271,-0.10731
22842,23003,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,CSHSIDYTLDJHRH-UHFFFAOYSA-N,-3.656,426.77116,-43.42367,716.52586,7.72437,-3936.75223,-0.26038,-0.1605,-3936.79596,-0.24815,-0.14904,4839.046950251,-1593.40277,-0.19661,-0.11177
22843,23004,Nc1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,CSLCWWSUKLVEQF-UHFFFAOYSA-N,-3.661,289.65579,-29.47324,524.62783,6.1495,-1608.99718,-0.16869,-0.09522,-1609.02581,-0.17885,-0.11209,1759.904400903,-1938.83963,-0.22562,-0.13235
22844,23005,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,CSVLFCXUXUIJIO-UHFFFAOYSA-N,-3.367,383.78411,-33.17807,657.99242,7.244,-3313.33955,-0.25188,-0.15353,-3313.37188,-0.24136,-0.1438,3790.908647737,-1774.90102,-0.15092,-0.09319
22845,23006,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,CSVZCCZLUNMXRP-UHFFFAOYSA-N,-3.174,402.5199,-70.67068,692.60972,7.52809,-2573.42901,-0.23543,-0.14756,-2573.49613,-0.24084,-0.14807,3998.643345855,-2573.43239,-0.23632,-0.15374
22846,23007,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,CTQWIRSWBAGVDA-UHFFFAOYSA-N,-2.465,335.44047,-40.18698,593.74034,6.71669,-2008.28093,-0.23639,-0.15084,-2008.31605,-0.23696,-0.1466,2497.887152218,-1668.55378,-0.18398,-0.11476
22847,23008,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,CTUMNCQIUODJSG-UHFFFAOYSA-N,-3.58,286.82883,-9.44592,522.47112,6.1318,-1839.69241,-0.2256,-0.13129,-1839.6974,-0.22639,-0.13383,1922.71347592,-2385.05003,-0.23289,-0.14527
22848,23009,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CTZNTPDQGSQOBQ-UHFFFAOYSA-N,-3.474,296.8575,-34.73253,538.17583,6.26069,-1664.29505,-0.16809,-0.09426,-1664.33164,-0.17841,-0.11261,1904.314931533,-2950.19914,-0.23905,-0.1508
22849,23010,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,CUOUYQVULCZRLL-UHFFFAOYSA-N,-1.77,326.35836,-35.97857,574.40534,6.55801,-2008.27364,-0.23793,-0.15703,-2008.30408,-0.2326,-0.15669,2609.615037062,-1664.29306,-0.17119,-0.096
22850,23011,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,CWPCRJHIAGDTSU-UHFFFAOYSA-N,-2.468,440.36947,-55.21625,757.90883,8.06399,-3936.75071,-0.25849,-0.15714,-3936.80666,-0.24821,-0.14799,4716.55794235,-1664.29952,-0.15851,-0.08683
22851,23012,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,CWZRSNZXUWVCIJ-UHFFFAOYSA-N,-3.093,276.26814,-27.46748,503.24612,5.97403,-1668.55611,-0.19464,-0.11904,-1668.58215,-0.20032,-0.12552,1778.672826184,-1818.87173,-0.18597,-0.10616
22852,23013,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,CXCPSZKAWYHAFX-UHFFFAOYSA-N,-1.793,463.19929,-47.54449,768.38714,8.14998,-4560.14925,-0.27016,-0.17132,-4560.19728,-0.25452,-0.15574,5977.170170051,-1608.99358,-0.16901,-0.09401
22853,23014,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,CXZBSTABYISAHO-UHFFFAOYSA-N,-4.455,407.55558,-69.46244,694.67578,7.54505,-2573.43096,-0.23697,-0.1512,-2573.49645,-0.24202,-0.15597,4034.856774209,-1719.59553,-0.15327,-0.09747
22854,23015,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,CZTSPWMNLGFRQA-UHFFFAOYSA-N,-1.056,424.81065,-40.84257,718.49263,7.74051,-3936.76107,-0.2675,-0.1731,-3936.80109,-0.25135,-0.15622,4840.626009742,-1664.29786,-0.1671,-0.09478
22855,23016,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,DBGAHKYMASSKSH-UHFFFAOYSA-N,-3.624,280.49366,-10.54714,513.25709,6.05618,-1740.54149,-0.21976,-0.12421,-1740.54805,-0.22271,-0.1292,1773.06958738,-1740.54649,-0.21645,-0.12331
22856,23017,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)cccc4N,DBJHACBALHEVLA-UHFFFAOYSA-N,-4.378,293.86314,-10.50403,534.14607,6.22761,-1938.84334,-0.22294,-0.13145,-1938.84927,-0.22193,-0.13166,2042.034500408,-1774.89733,-0.16446,-0.0933
22857,23018,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,DCDUCXOUMNGSPD-UHFFFAOYSA-N,-4.004,380.18889,-60.04147,658.56321,7.24868,-2385.04116,-0.23324,-0.1408,-2385.09668,-0.23691,-0.14445,3527.267372613,-2008.27476,-0.23287,-0.14787
22858,23019,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,DCTQUVZRJIGRHF-UHFFFAOYSA-N,-3.704,282.44063,-34.77288,513.90871,6.06153,-1743.71072,-0.17948,-0.10976,-1743.74725,-0.18888,-0.12142,1910.482871269,-1885.50083,-0.15891,-0.08893
22859,23020,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,DDBWYSXMQNNRSW-UHFFFAOYSA-N,-5.887,298.98699,-34.69206,538.39397,6.26248,-1664.29336,-0.15401,-0.10038,-1664.32978,-0.16667,-0.11755,1907.18015165,-1668.55593,-0.19801,-0.11814
22860,23021,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,DDIHHYXPJBFSEN-UHFFFAOYSA-N,-0.992,272.10026,-28.8815,501.77818,5.96198,-1593.39517,-0.19784,-0.11174,-1593.42343,-0.20609,-0.12415,1610.258299111,-1593.39651,-0.19432,-0.10829
22861,23022,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,DFYUKWZHUKKLRV-UHFFFAOYSA-N,-3.605,326.46241,-38.2202,574.08475,6.55538,-2008.27329,-0.22929,-0.1553,-2008.30713,-0.23644,-0.15139,2582.022855647,-2385.0542,-0.23403,-0.14316
22862,23023,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DGFVLKJDISCHJF-UHFFFAOYSA-N,-4.496,498.31031,-47.12659,825.00969,8.61467,-5183.58364,-0.28258,-0.1875,-5183.6312,-0.26271,-0.16807,7325.053892271,-1608.99632,-0.16764,-0.09383
22863,23024,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)c(c4)O,DHFKIJVRWBVJBA-UHFFFAOYSA-N,-3.253,429.32866,-43.44359,735.89811,7.88335,-3936.76292,-0.26385,-0.16347,-3936.80595,-0.24998,-0.14993,4707.499875916,-1719.5989,-0.15417,-0.0934
22864,23025,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,DIEKKFGJDKTHON-UHFFFAOYSA-N,-3.599,287.25248,-10.464,523.02633,6.13636,-1839.69126,-0.22183,-0.12783,-1839.69771,-0.22367,-0.13129,1923.991549999,-1608.9897,-0.16846,-0.09989
22865,23026,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,DJLXDGXRBWCDQL-UHFFFAOYSA-N,-1.769,380.09637,-60.52746,657.51644,7.24009,-2385.04175,-0.23385,-0.14401,-2385.09727,-0.23765,-0.14726,3524.534747046,-1664.29673,-0.14326,-0.09053
22866,23027,Fc1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,DKDCOWUDJOVTEZ-UHFFFAOYSA-N,-5.882,407.16301,-68.79171,699.84235,7.58745,-2573.44816,-0.23592,-0.14112,-2573.51142,-0.24145,-0.14648,4049.962764278,-1719.59876,-0.15849,-0.09048
22867,23028,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,DLZBIDGBJPLYAP-UHFFFAOYSA-N,-3.708,287.79815,-11.51072,525.13869,6.15369,-1839.69415,-0.22252,-0.12804,-1839.70192,-0.22289,-0.13071,1904.144700119,-1839.69478,-0.21998,-0.12704
22868,23029,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,DMNIDPKCTWXNQF-UHFFFAOYSA-N,-3.694,287.99862,-31.17005,525.03911,6.15288,-1608.99185,-0.17416,-0.09913,-1609.02254,-0.18239,-0.11643,1771.043372619,-1774.89481,-0.14393,-0.09174
22869,23030,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,DMQMIAZHGTUTGI-UHFFFAOYSA-N,-5.843,272.10055,-29.43705,502.816,5.9705,-1593.39758,-0.19148,-0.10475,-1593.4259,-0.20101,-0.1185,1608.356886194,-1498.38743,-0.18266,-0.10866
22870,23031,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,DREWOWDIQXWPGF-UHFFFAOYSA-N,-2.371,414.4587,-30.84949,707.77923,7.65258,-3936.77163,-0.26591,-0.16779,-3936.80046,-0.25122,-0.15325,4786.948926363,-1818.86821,-0.17684,-0.10469
22871,23032,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4,DSBPTRPIUNFGDO-UHFFFAOYSA-N,-4.273,384.95761,-62.58751,662.32714,7.27957,-2385.04499,-0.23507,-0.14863,-2385.10314,-0.24013,-0.14981,3467.773891028,-2689.9251,-0.24631,-0.14939
22872,23033,c1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4O,DSNHJNREJPRGNQ-UHFFFAOYSA-N,-4.273,273.71504,-10.25573,502.88106,5.97103,-1641.38919,-0.2167,-0.1206,-1641.39513,-0.22098,-0.12721,1631.145583393,-1668.55241,-0.19587,-0.11083
22873,23034,Fc1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,DSWCLBDEOCVDET-UHFFFAOYSA-N,-5.961,299.59065,-8.41136,544.01865,6.30864,-2037.98714,-0.22973,-0.13669,-2037.99035,-0.22658,-0.13463,2189.951645499,-3313.34038,-0.26192,-0.17042
22874,23035,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,DTGMTAAHJPUFPU-UHFFFAOYSA-N,-3.508,307.88111,-38.74173,549.22781,6.35139,-1719.59625,-0.14394,-0.09181,-1719.6347,-0.15661,-0.1097,2065.226830099,-1719.59987,-0.16337,-0.08919
22875,23036,O=C(O)c1c(C(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DTVOBCRGUKRGPM-UHFFFAOYSA-N,-3.468,287.62583,-37.42662,517.75168,6.09307,-1818.87338,-0.17979,-0.10896,-1818.91296,-0.18765,-0.11822,2064.988829995,-1668.54944,-0.19855,-0.11812
22876,23037,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,DWIZSAGYELIRDN-UHFFFAOYSA-N,-4.039,336.65148,-41.94559,597.82773,6.75024,-2008.26723,-0.2303,-0.13584,-2008.30413,-0.23277,-0.1389,2521.736289761,-2196.65547,-0.2344,-0.14404
22877,23038,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,DXDZDWRCXFMSGX-UHFFFAOYSA-N,-3.723,329.66751,-38.26966,587.13679,6.6625,-2008.27413,-0.23174,-0.14594,-2008.30725,-0.23417,-0.14786,2516.69658516,-1818.86932,-0.19123,-0.11389
22878,23039,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DYWMLJZQZVSXEG-UHFFFAOYSA-N,-3.116,287.74769,-10.48849,525.50238,6.15668,-1839.70194,-0.22287,-0.12934,-1839.70805,-0.22301,-0.13164,1898.640651341,-2196.68215,-0.23249,-0.13481
22879,23040,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,FCRVYSHNPYXLKM-UHFFFAOYSA-N,-3.604,274.64728,-11.78453,507.21396,6.00659,-1641.39784,-0.21316,-0.11882,-1641.40534,-0.21699,-0.1249,1606.354441353,-4560.16413,-0.27093,-0.17591
22880,23041,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,FDBYJBNQAFFJHH-UHFFFAOYSA-N,-3.346,333.23996,-40.22017,594.92672,6.72643,-2008.27078,-0.22868,-0.14583,-2008.30634,-0.23627,-0.14331,2466.906555737,-1608.99511,-0.16914,-0.10162
22881,23042,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,FHGTWCXKCSZYCI-UHFFFAOYSA-N,-3.604,303.74906,-19.35274,539.88526,6.27472,-2066.50761,-0.23208,-0.13763,-2066.52444,-0.22767,-0.13483,2128.263946076,-2137.13196,-0.23028,-0.13922
22882,23043,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,FHKDZKYRFQOBDM-UHFFFAOYSA-N,-3.723,373.62521,-56.07153,645.84971,7.14434,-2385.05528,-0.23871,-0.16205,-2385.10604,-0.24388,-0.1597,3513.822378166,-3936.75218,-0.26037,-0.16051
22883,23044,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,FIIXHJYVLNFIPB-UHFFFAOYSA-N,-3.671,276.09978,-27.86586,506.76332,6.00289,-1668.55314,-0.19419,-0.1109,-1668.58029,-0.20146,-0.12191,1770.816778471,-1608.99731,-0.16863,-0.09521
22884,23045,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,FIOQAXAMKSNZJR-UHFFFAOYSA-N,-3.607,289.33387,-32.146,524.04058,6.14468,-1608.98863,-0.14883,-0.09941,-1609.01769,-0.15873,-0.11645,1785.507636197,-3313.33954,-0.2519,-0.15353
22885,23046,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,FJJIUHAOSGAZOF-UHFFFAOYSA-N,-5.825,293.78318,-9.92995,534.12853,6.22747,-1938.84354,-0.22726,-0.13343,-1938.84893,-0.22554,-0.13342,2045.61297912,-2573.4298,-0.2355,-0.14758
22886,23047,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,FKGHVYMVOAXYFO-UHFFFAOYSA-N,-3.47,286.7226,-20.80554,524.2965,6.14678,-1631.48526,-0.21914,-0.12055,-1631.50161,-0.22417,-0.12788,1702.279509959,-2008.28134,-0.23635,-0.15093
22887,23048,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,FKLMEJKYIPACJP-UHFFFAOYSA-N,-4.436,308.19435,-37.06051,549.52309,6.35381,-1719.60142,-0.16084,-0.09317,-1719.63889,-0.17174,-0.10996,2064.435784815,-1839.69253,-0.22561,-0.13128
22888,23049,Nc1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,FLJPIGBXFKCXQN-UHFFFAOYSA-N,-3.69,415.47979,-31.74055,700.73973,7.59481,-3936.76521,-0.26571,-0.20004,-3936.79563,-0.25003,-0.17171,4811.461764005,-1664.29533,-0.16809,-0.09428
22889,23050,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4O,FLNWMBARGFJUIY-UHFFFAOYSA-N,-4.059,282.44639,-36.18568,515.46898,6.07434,-1743.71487,-0.18637,-0.10666,-1743.7523,-0.19448,-0.11755,1892.719321824,-2008.27393,-0.23792,-0.15709
22890,23051,c1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,FLXHPKAWXOPFGY-UHFFFAOYSA-N,-4.206,287.09188,-10.16059,525.06455,6.15308,-1839.6926,-0.22129,-0.12787,-1839.698,-0.22144,-0.12989,1892.224012375,-3936.75076,-0.25847,-0.15713
22891,23052,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,FMWNYOCRULAYGU-UHFFFAOYSA-N,-3.724,447.97982,-37.05082,746.50903,7.97043,-4560.15872,-0.27159,-0.17381,-4560.19475,-0.25513,-0.15832,6071.143072295,-1668.55628,-0.19466,-0.11897
22892,23053,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,FNYBOWZDTSZMBC-UHFFFAOYSA-N,-3.768,287.31862,-9.86428,523.11429,6.13708,-1839.69944,-0.22357,-0.13167,-1839.70491,-0.22393,-0.13389,1913.59286762,-4560.14925,-0.27017,-0.17133
22893,23054,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,FQHALQGQOUCLTM-UHFFFAOYSA-N,-3.672,293.42973,-10.09761,534.13047,6.22749,-1938.83783,-0.22472,-0.13105,-1938.84348,-0.22378,-0.13164,2049.181576292,-2573.43174,-0.23699,-0.15122
22894,23055,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,FRWDKEMFCSTMGN-UHFFFAOYSA-N,-3.773,383.85738,-58.84341,669.10369,7.33518,-2385.06415,-0.23478,-0.13855,-2385.11685,-0.23892,-0.14358,3486.368226935,-3936.76109,-0.26751,-0.17313
22895,23056,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,FUYZOKDOODVVMM-UHFFFAOYSA-N,-3.655,435.68586,-49.66238,730.8123,7.84161,-3936.75293,-0.26933,-0.17618,-3936.80397,-0.25033,-0.15633,4864.423211127,-1740.54159,-0.21979,-0.12425
22896,23057,Nc1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,FVJGECJNTGBKOJ-UHFFFAOYSA-N,-3.642,290.62178,-29.24653,523.53508,6.14053,-1609.00132,-0.16412,-0.09246,-1609.02911,-0.17505,-0.1091,1774.033248204,-1938.84319,-0.22295,-0.13146
22897,23058,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,FVNJPUWNRHNTNK-UHFFFAOYSA-N,-5.931,271.06469,-22.72874,496.36337,5.91754,-1593.39754,-0.1866,-0.11898,-1593.41798,-0.19509,-0.1255,1646.535586804,-2385.0419,-0.23325,-0.14084
22898,23059,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,FVUHCIWBXYLCJI-UHFFFAOYSA-N,-3.527,282.48921,-34.84241,510.2245,6.0313,-1743.72025,-0.18858,-0.11025,-1743.7552,-0.19546,-0.11805,1907.955285014,-1743.71083,-0.1795,-0.10978
22899,23060,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,FWHXSOKRLNWNKW-UHFFFAOYSA-N,-4.682,276.48597,-24.38773,504.56596,5.98486,-1668.55989,-0.19464,-0.11115,-1668.58257,-0.2021,-0.12066,1774.953585229,-1664.29355,-0.154,-0.10037
22900,23061,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4,FWLDVGPBDBRQIB-UHFFFAOYSA-N,-3.663,265.95233,-14.64948,488.3861,5.85207,-1518.24673,-0.20118,-0.11603,-1518.25811,-0.20868,-0.12401,1508.498382503,-1593.39532,-0.19784,-0.11175
22901,23062,c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,FWONFTHVMARVDM-UHFFFAOYSA-N,-3.117,403.13557,-68.96707,687.22274,7.48388,-2573.43129,-0.2326,-0.1459,-2573.49647,-0.23924,-0.15062,4097.949318734,-2008.27364,-0.22927,-0.1553
22902,23063,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,FXMPWUSCAKHEFF-UHFFFAOYSA-N,-4.049,287.05114,-10.52603,524.17579,6.14579,-1839.68979,-0.22365,-0.12897,-1839.6962,-0.22401,-0.13129,1907.892690393,-5183.58344,-0.28263,-0.18754
22903,23064,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,FXRXTLIYCOKILR-UHFFFAOYSA-N,-2.395,386.27663,-33.29833,674.23903,7.37733,-3313.34938,-0.25502,-0.15626,-3313.3814,-0.24256,-0.14449,3699.036204462,-3936.76266,-0.2638,-0.16351
22904,23065,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,GFHHMSUDHPETGI-UHFFFAOYSA-N,-3.558,356.1468,-49.80066,628.08354,6.99854,-2196.6594,-0.23045,-0.13662,-2196.70459,-0.23502,-0.13974,2976.97115074,-1839.69132,-0.22186,-0.12788
22905,23066,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,GFQYWMSFYUQFIH-UHFFFAOYSA-N,-4.073,317.04858,-42.06558,562.30136,6.45868,-1774.90283,-0.15568,-0.08794,-1774.94644,-0.16848,-0.10592,2207.786809315,-2385.04225,-0.23391,-0.14408
22906,23067,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GHJAPDDBXGHEFK-UHFFFAOYSA-N,-4.025,287.12153,-10.0334,525.13147,6.15363,-1839.69232,-0.22347,-0.13005,-1839.69771,-0.2231,-0.13156,1893.28787099,-2573.44878,-0.23597,-0.14117
22907,23068,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,GITRADOIEAVSCN-UHFFFAOYSA-N,-3.676,371.2408,-24.65268,641.97373,7.11253,-3313.33073,-0.24106,-0.15345,-3313.35199,-0.23273,-0.14914,3998.412500723,-1839.6942,-0.22251,-0.12803
22908,23069,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,GIUNVIAOHQDAOL-UHFFFAOYSA-N,-4.004,277.31891,-32.13866,506.07757,5.99726,-1668.55899,-0.18911,-0.10752,-1668.59057,-0.19769,-0.11831,1756.209255653,-1608.99208,-0.17418,-0.0991
22909,23070,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,GIWUFNZENJUOHZ-UHFFFAOYSA-N,-0.994,276.58361,-23.25253,501.4875,5.95959,-1668.56299,-0.19463,-0.119,-1668.58444,-0.19978,-0.12394,1782.800032978,-1593.39773,-0.19151,-0.10479
22910,23071,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)ccc(N)c4N,GJXYRWRLWJRLEA-UHFFFAOYSA-N,-3.727,293.39969,-9.39661,532.80791,6.21663,-1938.84146,-0.2255,-0.1336,-1938.84627,-0.22445,-0.13415,2059.687565964,-3936.77146,-0.26596,-0.16842
22911,23072,Fc1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,GLQKBSCNYFKNPF-UHFFFAOYSA-N,-5.882,273.88036,-10.60895,503.33283,5.97474,-1641.3927,-0.21931,-0.12168,-1641.39962,-0.22376,-0.12888,1641.79762463,-2385.04561,-0.23511,-0.14865
22912,23073,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,GNYDZXPFJBEFPO-UHFFFAOYSA-N,-1.878,393.50084,-40.91362,679.02847,7.41663,-3313.33841,-0.25492,-0.15805,-3313.37969,-0.24213,-0.14653,3788.599121586,-1641.38934,-0.21669,-0.12057
22913,23074,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,GORRYLWRCZBIGH-UHFFFAOYSA-N,-3.696,415.69351,-35.543,692.77061,7.52941,-3936.73861,-0.26304,-0.17217,-3936.77358,-0.24677,-0.15384,5002.769816357,-2037.98727,-0.22975,-0.13672
22914,23075,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,GPCXDSCPXNDZIN-UHFFFAOYSA-N,-2.548,307.72805,-29.69304,552.99369,6.38229,-1819.88593,-0.21905,-0.12288,-1819.91107,-0.22688,-0.13276,2136.593157,-1719.59636,-0.14393,-0.09181
22915,23076,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,GUXNFZXSSDSSQJ-UHFFFAOYSA-N,-3.541,384.32452,-60.49372,664.41852,7.29673,-2385.04848,-0.2338,-0.13903,-2385.10405,-0.23758,-0.14255,3523.201226131,-1818.87349,-0.17981,-0.10897
22916,23077,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,GVDHHBBVKSYICW-UHFFFAOYSA-N,-4.445,288.87905,-30.45775,527.16421,6.17032,-1608.99217,-0.1718,-0.09872,-1609.02372,-0.18108,-0.11633,1755.669764541,-2008.2676,-0.23031,-0.13584
22917,23078,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,GWOXJBXMSAKSLZ-UHFFFAOYSA-N,-5.757,287.91419,-27.75934,525.24342,6.15455,-1608.99185,-0.17372,-0.10018,-1609.01957,-0.18138,-0.11621,1767.777582192,-2008.27469,-0.23167,-0.14586
22918,23079,Nc1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,GXHCLGCZLDBJKC-UHFFFAOYSA-N,-3.273,279.88823,-25.35088,513.58384,6.05887,-1553.68965,-0.17443,-0.10525,-1553.71442,-0.18368,-0.12105,1628.566494434,-1839.702,-0.22291,-0.12936
22919,23080,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,GYIDRJVVQPIBSH-UHFFFAOYSA-N,-4.452,306.42025,-38.11981,548.1876,6.34285,-1719.59504,-0.16833,-0.09601,-1719.63258,-0.17769,-0.11294,2072.829213992,-1641.39789,-0.21317,-0.11882
22920,23081,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,GYVVRYNIRDSMKP-UHFFFAOYSA-N,-1.796,276.3199,-30.231,507.96675,6.01277,-1668.55218,-0.19511,-0.11025,-1668.58275,-0.20091,-0.12284,1773.079803591,-2008.27128,-0.22858,-0.14575
22921,23082,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,GZPUDHKGYWKJBE-UHFFFAOYSA-N,-3.969,286.47181,-39.23627,519.3144,6.10589,-1818.8647,-0.185,-0.1167,-1818.90507,-0.1939,-0.12328,2065.988848387,-2066.50772,-0.23207,-0.13759
22922,23083,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HAPLBUNPXIQTPC-UHFFFAOYSA-N,-1.056,293.83923,-10.01015,537.73109,6.25704,-1938.84398,-0.22442,-0.13129,-1938.84939,-0.22317,-0.13179,2044.34709862,-2385.05595,-0.23856,-0.16207
22923,23084,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HBDZUXQGQIWFKY-UHFFFAOYSA-N,-3.476,317.85104,-43.01242,564.11201,6.47354,-1774.90177,-0.15215,-0.08695,-1774.94573,-0.16553,-0.10506,2217.485318606,-1668.55333,-0.19419,-0.11093
22924,23085,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,HBTDCCHWTQWTSY-UHFFFAOYSA-N,-1.87,356.43584,-47.7601,623.10734,6.9577,-2196.68123,-0.23611,-0.14852,-2196.72308,-0.23891,-0.1491,3008.139349655,-1608.9887,-0.14881,-0.09943
22925,23086,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,HBWJOZFBXIRSHX-UHFFFAOYSA-N,-5.531,353.79652,-49.82681,623.68317,6.96243,-2196.65701,-0.23322,-0.1583,-2196.70246,-0.24441,-0.15069,2899.690355381,-1938.84345,-0.22726,-0.13344
22926,23087,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,HCTGKIPEGAQNFH-UHFFFAOYSA-N,-5.923,300.15278,-9.2809,543.17802,6.30174,-2037.99035,-0.22941,-0.13944,-2037.9951,-0.22695,-0.13785,2218.887866043,-1631.48541,-0.21912,-0.12052
22927,23088,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HDFXXAZBLJRAAQ-UHFFFAOYSA-N,-3.576,518.26289,-48.17433,844.60723,8.7755,-5806.95278,-0.28793,-0.19294,-5807.00249,-0.26766,-0.17225,8715.544966936,-1719.60159,-0.16085,-0.09317
22928,23089,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,HEXUKSBOUFOIJJ-UHFFFAOYSA-N,-3.696,489.17848,-42.38558,802.44872,8.42952,-5183.57822,-0.28442,-0.18669,-5183.61974,-0.26422,-0.16675,7270.974438215,-3936.76545,-0.26576,-0.16678
22929,23090,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,HFJFQUCJPASWAC-UHFFFAOYSA-N,-3.556,378.43725,-29.71027,645.60687,7.14235,-3313.34682,-0.2548,-0.1615,-3313.37496,-0.24247,-0.14928,3921.948075137,-1743.71499,-0.18638,-0.10668
22930,23091,c1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,HGDKSJWAIQTTOO-UHFFFAOYSA-N,-4.21,287.04292,-39.71739,520.73802,6.11758,-1818.87003,-0.18775,-0.10961,-1818.91118,-0.19502,-0.11895,2050.979893793,-1839.69269,-0.22129,-0.12787
22931,23092,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,HHMFGHJOWJCSDY-UHFFFAOYSA-N,-4.373,274.45832,-11.62445,504.90877,5.98767,-1641.39439,-0.21532,-0.11972,-1641.4023,-0.21975,-0.1265,1624.943747625,-4560.15868,-0.27166,-0.17386
22932,23093,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,HINLAFAPAAWXNL-UHFFFAOYSA-N,-1.013,287.82744,-11.57207,525.91491,6.16006,-1839.69775,-0.21962,-0.12682,-1839.70508,-0.21995,-0.1289,1886.199501455,-1839.69955,-0.22357,-0.13166
22933,23094,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HIYREJFMHUZCMW-UHFFFAOYSA-N,-1.743,276.55404,-30.54907,503.92593,5.9796,-1668.55722,-0.19662,-0.11468,-1668.58697,-0.20247,-0.12252,1773.0765387,-1938.83774,-0.22475,-0.13108
22934,23095,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,HLJAKFNHURQDQK-UHFFFAOYSA-N,-5.76,276.64512,-26.35769,504.79364,5.98673,-1668.55881,-0.19411,-0.11014,-1668.58519,-0.19996,-0.12134,1778.918955767,-2385.06491,-0.23475,-0.1385
22935,23096,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HMFSZPBOPRQLSR-UHFFFAOYSA-N,-3.577,281.01751,-10.61351,515.35197,6.07338,-1740.55076,-0.21994,-0.12584,-1740.55681,-0.22149,-0.12967,1749.75811527,-3936.753,-0.2694,-0.17625
22936,23097,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HMMWKVWVNWKPQY-UHFFFAOYSA-N,-3.478,293.67297,-10.40063,533.56006,6.22281,-1938.83966,-0.22467,-0.13236,-1938.84591,-0.22415,-0.13314,2062.767904544,-1609.00139,-0.16409,-0.09241
22937,23098,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,HOROLUJRJOJVGB-UHFFFAOYSA-N,-5.901,352.90351,-49.59687,616.28128,6.90168,-2196.65858,-0.23447,-0.14899,-2196.70441,-0.23723,-0.14549,3046.991412636,-1593.39769,-0.18663,-0.119
22938,23099,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,HSHCTIVKTFWIHQ-UHFFFAOYSA-N,-3.739,286.51837,-9.0146,522.88042,6.13516,-1839.69081,-0.22568,-0.12985,-1839.69499,-0.22606,-0.13209,1909.496029484,-1743.72038,-0.1886,-0.11028
22939,23100,c1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,HTLBXGUBJQZWIM-UHFFFAOYSA-N,-4.221,316.05017,-44.23689,563.15965,6.46572,-1774.89716,-0.15051,-0.09307,-1774.9446,-0.16578,-0.1119,2204.873904604,-1668.56,-0.19465,-0.1111
22940,23101,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HUFUXCHWBSUPGZ-UHFFFAOYSA-N,-1.752,329.61364,-38.43862,573.9817,6.55454,-2008.28113,-0.23714,-0.15835,-2008.31545,-0.23735,-0.15092,2604.824526457,-1518.24685,-0.20122,-0.11602
22941,23102,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HXJCDUAMJFUWGB-UHFFFAOYSA-N,-3.718,413.37408,-31.68422,686.16602,7.47521,-3936.75552,-0.2631,-0.16422,-3936.78612,-0.24867,-0.15034,4907.11547799,-2573.432,-0.23258,-0.14601
22942,23103,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,HYENBTUMMRPMNN-UHFFFAOYSA-N,-5.552,289.59738,-26.4321,521.34943,6.1226,-1608.99966,-0.16975,-0.10069,-1609.02434,-0.17874,-0.11504,1779.232284532,-1839.68992,-0.22364,-0.12895
22943,23104,Fc1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,HZAKDISNLBLCCB-UHFFFAOYSA-N,-6.196,293.82714,-10.43466,535.57133,6.23931,-1938.8429,-0.22738,-0.13369,-1938.84879,-0.2255,-0.13334,2043.247261513,-3313.3494,-0.25496,-0.15623
22944,23105,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,HZVCYYRGTHJSTH-UHFFFAOYSA-N,-3.622,461.45342,-48.49724,786.03488,8.29481,-4560.15585,-0.27014,-0.17063,-4560.20374,-0.25552,-0.15714,5936.571708013,-2196.65983,-0.23041,-0.1366
22945,23106,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,IADGTRJJEVFSIR-UHFFFAOYSA-N,-3.663,287.01841,-9.52177,524.5204,6.14862,-1839.6977,-0.22409,-0.1304,-1839.70243,-0.22414,-0.13234,1900.159906687,-1774.90301,-0.15566,-0.08796
22946,23107,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)C(=O)O,IAGYHDSKMAIJDL-UHFFFAOYSA-N,-4.437,274.4478,-11.06977,503.98492,5.98009,-1641.39339,-0.21552,-0.11958,-1641.40054,-0.21991,-0.12644,1628.562177634,-1839.69249,-0.22349,-0.13007
22947,23108,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,IAOTVHMGZQECIM-UHFFFAOYSA-N,-4.436,281.33379,-31.65488,510.88777,6.03674,-1743.71373,-0.19423,-0.1138,-1743.74535,-0.20011,-0.12184,1918.902381182,-3313.33089,-0.2411,-0.15343
22948,23109,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,ICHWEWSCODMTDR-UHFFFAOYSA-N,-5.981,356.70204,-51.27877,624.17796,6.96649,-2196.65618,-0.22999,-0.1376,-2196.70293,-0.23434,-0.14231,3038.588240096,-1668.55913,-0.18913,-0.10754
22949,23110,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4,IDFBBAWDHNATHN-UHFFFAOYSA-N,-5.735,526.80875,-56.72481,858.91113,8.89289,-5806.95478,-0.29257,-0.20226,-5807.0159,-0.27007,-0.17691,8789.790922953,-1668.56309,-0.19461,-0.11889
22950,23111,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,IDXIMTSJQDPOSQ-UHFFFAOYSA-N,-4.466,307.80315,-37.34228,548.58076,6.34608,-1719.59906,-0.15395,-0.09877,-1719.63786,-0.16621,-0.11518,2065.143313519,-1938.84135,-0.22551,-0.13361
22951,23112,c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,IFAVYOPNTONZEA-UHFFFAOYSA-N,-4.102,317.06201,-43.70808,562.35012,6.45908,-1774.89755,-0.15279,-0.0975,-1774.94418,-0.16574,-0.11486,2219.922887107,-1641.39279,-0.21934,-0.12169
22952,23113,O=C(O)c1c(C(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,IFICUEMROFAQGY-UHFFFAOYSA-N,-3.686,309.40585,-30.22621,552.41078,6.37751,-1819.88295,-0.23255,-0.14489,-1819.90842,-0.23093,-0.14353,2126.782195319,-3313.33851,-0.25494,-0.15811
22953,23114,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,IFLNPGJXXUIYFG-UHFFFAOYSA-N,-3.975,335.07282,-40.99464,584.95486,6.64459,-2008.27364,-0.23209,-0.15056,-2008.31059,-0.23579,-0.1476,2550.992493881,-3936.73863,-0.26301,-0.17215
22954,23115,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,IFSPXSMVKDMTTB-UHFFFAOYSA-N,-3.733,270.80792,-18.51408,500.52426,5.95169,-1498.38923,-0.18487,-0.10305,-1498.40651,-0.19123,-0.11759,1487.709348642,-1819.88615,-0.21908,-0.12288
22955,23116,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,IHCXXEYJLMEJTO-UHFFFAOYSA-N,-5.958,282.17267,-30.35264,510.58777,6.03428,-1743.71543,-0.18786,-0.11745,-1743.74603,-0.1942,-0.12429,1928.661399092,-2385.04915,-0.23385,-0.13905
22956,23117,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)C(=O)O,IIJCLZPOFXKZSH-UHFFFAOYSA-N,-4.571,403.73105,-69.0329,696.42773,7.55943,-2573.44074,-0.23366,-0.14272,-2573.50468,-0.24084,-0.14614,4018.347838203,-1608.99241,-0.17178,-0.09873
22957,23118,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,IJJXJFQMYLAIBN-UHFFFAOYSA-N,-3.614,276.83172,-26.59451,501.76626,5.96188,-1668.56398,-0.195,-0.11461,-1668.58933,-0.20055,-0.12088,1777.805499532,-1608.99207,-0.17372,-0.10021
22958,23119,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,IJXMWLDPXIQAKK-UHFFFAOYSA-N,-1.741,281.72913,-27.78371,509.57671,6.02598,-1743.72066,-0.19449,-0.11399,-1743.74739,-0.20038,-0.12048,1922.617806144,-1553.68984,-0.17439,-0.10532
22959,23120,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,ILCYXLWWNWQNMW-UHFFFAOYSA-N,-3.703,352.36242,-47.96322,615.5671,6.89582,-2196.67058,-0.23388,-0.16162,-2196.71327,-0.24243,-0.15606,2992.472261242,-1719.59511,-0.16833,-0.09602
22960,23121,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,IMHYUUOCZDPOPO-UHFFFAOYSA-N,-6.159,303.69042,-28.23973,545.49925,6.32079,-1819.87543,-0.22382,-0.14071,-1819.89915,-0.22807,-0.14559,2144.055458541,-1668.55238,-0.1951,-0.11023
22961,23122,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,INQYMFIGXVPWEH-UHFFFAOYSA-N,-1.059,287.72541,-37.92447,519.4029,6.10662,-1818.87225,-0.18076,-0.11307,-1818.91185,-0.18871,-0.12126,2065.881224964,-1818.86493,-0.18503,-0.11672
22962,23123,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,INSHAMFHKIQMKJ-UHFFFAOYSA-N,-5.662,406.71238,-70.90886,698.68468,7.57795,-2573.4362,-0.23459,-0.14669,-2573.50196,-0.24144,-0.1485,4025.318761624,-1938.84379,-0.22447,-0.13133
22963,23124,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,IOZKTLKERTYRAS-UHFFFAOYSA-N,-5.977,310.76951,-31.41066,556.8589,6.41401,-1819.86832,-0.22201,-0.12453,-1819.89577,-0.2263,-0.13083,2150.486799052,-1774.90195,-0.15216,-0.08696
22964,23125,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,IPEPCQGVRDKRQP-UHFFFAOYSA-N,-3.677,288.75371,-28.50173,522.94941,6.13573,-1608.99677,-0.1712,-0.09784,-1609.0245,-0.17996,-0.11372,1775.680677112,-2196.68184,-0.23603,-0.14859
22965,23126,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,IPGXLHMQZDADIX-UHFFFAOYSA-N,-1.71,330.14937,-39.98153,587.02163,6.66155,-2008.26037,-0.22391,-0.13046,-2008.29628,-0.22897,-0.13664,2586.688458128,-2196.65758,-0.2332,-0.1583
22966,23127,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,IRPVIZRJCOOFNP-UHFFFAOYSA-N,-3.751,356.61897,-48.7076,624.28997,6.96741,-2196.66583,-0.241,-0.15593,-2196.70903,-0.23925,-0.15523,2994.746337622,-2037.99045,-0.22943,-0.13944
22967,23128,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,ISGBGJZIBWTBFE-UHFFFAOYSA-N,-4.064,300.17679,-9.86227,543.93757,6.30797,-2037.987,-0.22944,-0.13684,-2037.99242,-0.22732,-0.13525,2207.368879558,-5806.95248,-0.28793,-0.19295
22968,23129,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,ISPRUNFKHHYSNL-UHFFFAOYSA-N,-3.735,297.45541,-38.34781,532.97777,6.21803,-1969.18702,-0.18058,-0.10806,-1969.22851,-0.18803,-0.11745,2371.864956397,-5183.57792,-0.28443,-0.18668
22969,23130,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,ITNCLSQHGXTYTN-UHFFFAOYSA-N,-3.975,281.90338,-41.95616,516.80518,6.0853,-1743.70409,-0.1976,-0.11729,-1743.74757,-0.20498,-0.12674,1899.927227098,-3313.34687,-0.2548,-0.1615
22970,23131,c1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,ITUFWFLIRKISDJ-UHFFFAOYSA-N,-4.62,292.01342,-47.74352,528.92402,6.18476,-1894.01382,-0.18374,-0.10977,-1894.06536,-0.19109,-0.12223,2212.910832426,-1818.87023,-0.18776,-0.10963
22971,23132,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,IUMFCZXVJUXYOG-UHFFFAOYSA-N,-3.427,287.11895,-10.69776,525.74914,6.1587,-1839.69342,-0.22085,-0.12785,-1839.69953,-0.22103,-0.12968,1888.167935433,-1641.39444,-0.21531,-0.11969
22972,23133,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,IVXSKZVJVIIAFY-UHFFFAOYSA-N,-6.125,461.21904,-46.36299,782.76132,8.26795,-4560.15799,-0.27522,-0.18138,-4560.20437,-0.2569,-0.16119,5985.186684811,-1839.69777,-0.21968,-0.12686
22973,23134,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,IWCMHZAMIZVXPJ-UHFFFAOYSA-N,-2.497,292.51486,-38.36183,525.29507,6.15498,-1894.03027,-0.17911,-0.10844,-1894.07107,-0.18714,-0.1178,2215.601369645,-1668.55743,-0.19664,-0.11463
22974,23135,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,IWTBDZCVTIKNEX-UHFFFAOYSA-N,-4.025,356.06825,-49.7232,623.64058,6.96208,-2196.66647,-0.23693,-0.1642,-2196.71181,-0.24485,-0.15395,2935.13828253,-1668.55894,-0.19411,-0.11015
22975,23136,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,IWVKKOXQHMACAD-UHFFFAOYSA-N,-3.508,330.67818,-39.56015,588.97435,6.67758,-2008.27178,-0.22495,-0.14248,-2008.30682,-0.23495,-0.1432,2513.775833706,-1740.55088,-0.21997,-0.12588
22976,23137,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,IYKSTNTVWCZNRV-UHFFFAOYSA-N,-6.161,350.19207,-30.0711,612.2407,6.86852,-2689.92322,-0.24322,-0.15152,-2689.95138,-0.23249,-0.14328,2923.385745774,-1938.83958,-0.22464,-0.13233
22977,23138,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,IYVMMTBMIRXKRE-UHFFFAOYSA-N,-2.268,333.01506,-39.4273,589.09892,6.6786,-2008.28194,-0.23031,-0.14415,-2008.31657,-0.23517,-0.14264,2553.478658442,-2196.65904,-0.23443,-0.14894
22978,23139,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,IZGVOBFWXZBTHR-UHFFFAOYSA-N,-4.14,339.54278,-20.83372,600.09194,6.76882,-2689.93275,-0.23871,-0.14424,-2689.95033,-0.23177,-0.13952,2917.717668041,-1839.69094,-0.22568,-0.12984
22979,23140,c1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,JCVYWWPIVYJQQC-UHFFFAOYSA-N,-3.964,280.77465,-24.07772,511.97775,6.04568,-1553.69517,-0.17195,-0.09743,-1553.71798,-0.18174,-0.11313,1627.364674829,-1774.89745,-0.15052,-0.09309
22980,23141,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,JCYVJLMZFLTTJD-UHFFFAOYSA-N,-5.926,379.89326,-31.87996,645.61011,7.14238,-3313.33763,-0.24912,-0.1518,-3313.36846,-0.24024,-0.144,3909.374570061,-2008.28161,-0.23711,-0.15841
22981,23142,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,JDVMLOLPSBFQBW-UHFFFAOYSA-N,-5.521,307.47253,-22.61276,556.86706,6.41408,-2066.50508,-0.22586,-0.12743,-2066.52541,-0.22647,-0.13019,2033.741562331,-3936.75526,-0.26312,-0.16424
22982,23143,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,JFDTTZLKYRSKIY-UHFFFAOYSA-N,-2.451,299.0241,-39.89299,541.61275,6.28889,-1664.29308,-0.16918,-0.09795,-1664.33569,-0.18241,-0.1181,1898.170749609,-1608.99977,-0.16975,-0.10064
22983,23144,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,JGSLHSTYBHWJEP-UHFFFAOYSA-N,-1.774,282.53652,-35.17423,515.26938,6.0727,-1743.70952,-0.17988,-0.11387,-1743.74598,-0.18926,-0.12438,1911.283810917,-1938.84276,-0.22739,-0.13365
22984,23145,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,JHDZXSAVUMHSNK-UHFFFAOYSA-N,-4.442,414.30488,-35.63082,695.69535,7.55341,-3936.74594,-0.26183,-0.17297,-3936.7804,-0.24695,-0.15729,5008.395274035,-4560.15491,-0.27016,-0.1706
22985,23146,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JHLJDCHXKCGJJH-UHFFFAOYSA-N,-3.683,287.46513,-41.89609,521.43596,6.12331,-1818.86386,-0.18222,-0.11669,-1818.90809,-0.18972,-0.12565,2061.717925372,-1839.69787,-0.22411,-0.13038
22986,23147,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,JHPRDRIFAIMKFR-UHFFFAOYSA-N,-3.712,385.27889,-60.04165,663.81952,7.29182,-2385.0562,-0.23528,-0.14334,-2385.11165,-0.23952,-0.14804,3488.603724651,-1641.39344,-0.21553,-0.11957
22987,23148,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,JHZAEGGCGMULHV-UHFFFAOYSA-N,-3.755,422.69838,-39.96088,701.53975,7.60138,-3936.75308,-0.26637,-0.17012,-3936.79331,-0.24932,-0.15327,4938.379802916,-1743.71391,-0.19424,-0.11381
22988,23149,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,JIEGSQOQMBJESO-UHFFFAOYSA-N,-4.435,298.40691,-31.29519,533.89453,6.22555,-1664.30138,-0.16784,-0.09489,-1664.33231,-0.17746,-0.11071,1917.564413891,-2196.65656,-0.23004,-0.13761
22989,23150,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,JJTBBRJCPDMYHA-UHFFFAOYSA-N,-3.656,457.43653,-45.26969,770.2723,8.16545,-4560.15906,-0.27312,-0.17908,-4560.20421,-0.2549,-0.16162,6073.953988189,-5806.95426,-0.2925,-0.20212
22990,23151,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,JKVGDFZQUIMNNV-UHFFFAOYSA-N,-3.987,274.06454,-10.71786,505.18507,5.98994,-1641.39621,-0.21704,-0.12083,-1641.40262,-0.22087,-0.12724,1622.702137207,-1719.59922,-0.15398,-0.09872
22991,23152,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,JOORDGPDWPZEJU-UHFFFAOYSA-N,-3.644,312.3032,-7.35934,561.98519,6.45608,-2236.27242,-0.23615,-0.14325,-2236.27468,-0.23101,-0.13851,2533.019235944,-1774.89776,-0.15279,-0.09754
22992,23153,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,JOSPYYRFIJMSKK-UHFFFAOYSA-N,-5.969,287.33594,-11.43221,524.48352,6.14832,-1839.6877,-0.22629,-0.1299,-1839.69558,-0.22639,-0.1321,1910.058428388,-1819.88325,-0.23251,-0.14489
22993,23154,Nc1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,JQKMLJDNVXYORL-UHFFFAOYSA-N,-3.481,379.81864,-61.47694,659.2881,7.25463,-2385.04101,-0.23195,-0.15492,-2385.09821,-0.24324,-0.15046,3437.26797434,-2008.27401,-0.23214,-0.15057
22994,23155,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,JQNBLBDQNZHOPO-UHFFFAOYSA-N,-4.055,280.98178,-11.60597,515.75961,6.07672,-1740.54277,-0.2194,-0.1245,-1740.55049,-0.22113,-0.12859,1756.716247213,-1498.38938,-0.18485,-0.10306
22995,23156,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,JRYDQKVXFICOMA-UHFFFAOYSA-N,-4.1,335.60759,-20.0589,591.55868,6.69879,-2689.92895,-0.23561,-0.14357,-2689.94557,-0.23157,-0.1421,2986.538314886,-1743.71548,-0.18788,-0.11745
22996,23157,Fc1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,JUCMUPZEUDRZIW-UHFFFAOYSA-N,-6.126,307.30769,-40.43777,550.09114,6.35847,-1719.59264,-0.14355,-0.09171,-1719.63329,-0.15686,-0.11081,2061.016521756,-2573.44132,-0.23351,-0.14282
22997,23158,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,JUUWXROSIQKBPI-UHFFFAOYSA-N,-0.918,491.41296,-47.18982,800.72578,8.41538,-5183.5695,-0.28934,-0.20068,-5183.6185,-0.26608,-0.17188,7320.202977181,-1668.5641,-0.19495,-0.1145
22998,23159,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,JZESNZUNQAXPHD-UHFFFAOYSA-N,-1.063,327.22783,-37.74744,580.34957,6.6068,-2008.27517,-0.22857,-0.14257,-2008.30787,-0.23289,-0.1475,2558.170366249,-1743.72075,-0.19445,-0.11391
22999,23160,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,KAXXFERTJSSGBJ-UHFFFAOYSA-N,-2.375,287.3889,-35.93326,518.47757,6.09903,-1818.87699,-0.18778,-0.10977,-1818.91321,-0.19476,-0.11766,2055.19199454,-2196.67103,-0.23405,-0.16158
23000,23161,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,KCGINXQUFHELGD-UHFFFAOYSA-N,-3.696,287.10366,-39.91697,519.60832,6.10831,-1818.86886,-0.19322,-0.11339,-1818.90992,-0.20031,-0.12202,2051.707528723,-1819.87586,-0.22381,-0.1407
23001,23162,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4,KDBFUASSFGIVCM-UHFFFAOYSA-N,-5.667,281.08263,-11.56811,515.84047,6.07738,-1740.54618,-0.21869,-0.1256,-1740.55344,-0.21981,-0.12861,1739.300176981,-1818.87234,-0.18077,-0.11307
23002,23163,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,KDJYZDYYRLAUHY-UHFFFAOYSA-N,-5.919,280.90093,-26.22564,517.28455,6.08924,-1553.69166,-0.17239,-0.09372,-1553.71897,-0.1827,-0.11177,1607.002708433,-2573.43685,-0.23466,-0.14671
23003,23164,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,KEDMBQWKSULWSE-UHFFFAOYSA-N,-4.078,281.9479,-35.50033,512.11186,6.04678,-1743.71099,-0.19376,-0.1182,-1743.74674,-0.2003,-0.12542,1909.744851648,-1819.86867,-0.22204,-0.12458
23004,23165,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4O,KEFGOZJRHNTXQT-UHFFFAOYSA-N,-3.965,298.20448,-35.83679,538.88993,6.26655,-1664.2918,-0.14573,-0.09462,-1664.32692,-0.15772,-0.11272,1919.386511807,-1608.99694,-0.1712,-0.09785
23005,23166,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,KFZWAJOWUVVKJT-UHFFFAOYSA-N,-5.816,292.63341,-38.86885,527.36498,6.17196,-1894.02916,-0.18035,-0.11249,-1894.07002,-0.18855,-0.12079,2216.214500591,-2008.26086,-0.22392,-0.13043
23006,23167,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,KHMZNTCSYKAPIL-UHFFFAOYSA-N,-5.926,292.37225,-37.32888,527.99051,6.1771,-1894.02488,-0.17795,-0.10431,-1894.0664,-0.18884,-0.11829,2218.686015597,-2196.66636,-0.24101,-0.15595
23007,23168,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KIUUDJAIOOAMOB-UHFFFAOYSA-N,-4.026,280.02405,-26.48344,513.24512,6.05609,-1553.68879,-0.17903,-0.10364,-1553.71406,-0.1872,-0.12031,1625.026342276,-2037.98706,-0.22942,-0.13682
23008,23169,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,KJTHAEKEPRWYJJ-UHFFFAOYSA-N,-5.876,286.69026,-43.21628,522.91911,6.13548,-1818.86237,-0.19297,-0.1131,-1818.90765,-0.2,-0.12317,2046.805970706,-1969.18708,-0.18057,-0.10808
23009,23170,Nc1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,KJUOMIYOZUKYHE-UHFFFAOYSA-N,-3.503,293.52938,-10.00555,536.33356,6.24557,-1938.84122,-0.22465,-0.13216,-1938.84635,-0.22274,-0.13167,2030.16064256,-1743.70434,-0.19762,-0.11732
23010,23171,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,KJWJVWUUMRNDFR-UHFFFAOYSA-N,-4.449,282.30484,-34.60019,513.39448,6.05731,-1743.71503,-0.18784,-0.10596,-1743.75106,-0.19637,-0.11848,1908.457432611,-1894.01405,-0.18375,-0.10983
23011,23172,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,KKXHKHSBQAZTAI-UHFFFAOYSA-N,-1.821,280.89937,-11.50474,514.81181,6.06894,-1740.54299,-0.21851,-0.12418,-1740.55062,-0.22082,-0.12839,1757.374212276,-1839.69353,-0.22084,-0.12784
23012,23173,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)ccc(N)c4N,KLNNGVGKXHQIMK-UHFFFAOYSA-N,-3.755,282.17989,-33.18233,513.37188,6.05713,-1743.71449,-0.19196,-0.11058,-1743.74762,-0.19988,-0.12071,1901.533285874,-4560.15805,-0.27525,-0.18142
23013,23174,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,KLVFZDVWEBMYTC-UHFFFAOYSA-N,-5.912,379.71372,-58.74083,663.49538,7.28916,-2385.05786,-0.23197,-0.13943,-2385.11137,-0.23882,-0.14324,3456.629345518,-1894.03035,-0.17913,-0.10845
23014,23175,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,KMMLHWRYGBBFAX-UHFFFAOYSA-N,-1.053,450.93589,-36.83706,752.85324,8.0225,-4560.16447,-0.27444,-0.17658,-4560.20009,-0.25589,-0.15703,5941.127820149,-2196.66695,-0.23696,-0.16417
23015,23176,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,KMQXITMPGPRODC-UHFFFAOYSA-N,-5.916,291.8784,-41.06799,527.11172,6.16989,-1894.02682,-0.18719,-0.10916,-1894.06957,-0.19458,-0.1186,2201.269372182,-2008.2723,-0.22499,-0.14245
23016,23177,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,KNXGQUMCEFGMHM-UHFFFAOYSA-N,-5.629,403.7383,-68.78726,695.81478,7.55439,-2573.44022,-0.23491,-0.14319,-2573.50371,-0.24089,-0.14728,4038.610701859,-2689.92333,-0.24319,-0.15138
23017,23178,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4O,KOOWYRCDSXVIFC-UHFFFAOYSA-N,-3.701,281.03151,-35.16174,513.88514,6.06134,-1743.70736,-0.19637,-0.11376,-1743.74286,-0.20222,-0.12324,1913.148559613,-2008.28248,-0.23028,-0.14415
23018,23179,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,KPTXTYRMWKIJOM-UHFFFAOYSA-N,-4.026,293.46124,-9.89951,533.63906,6.22345,-1938.8375,-0.22817,-0.1333,-1938.84302,-0.22634,-0.13329,2050.223504493,-2689.93276,-0.23866,-0.16615
23019,23180,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,KRAHEJOGBFNFNW-UHFFFAOYSA-N,-0.914,271.5614,-24.39761,500.75895,5.95361,-1593.39785,-0.19379,-0.10789,-1593.42153,-0.20156,-0.12051,1619.247801854,-1553.69526,-0.17196,-0.09743
23020,23181,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,KSELMJKPYCPWEP-UHFFFAOYSA-N,-3.62,279.12899,-27.3042,513.25584,6.05617,-1553.6884,-0.17977,-0.10408,-1553.71276,-0.18698,-0.12053,1640.346118825,-3313.33765,-0.24915,-0.15183
23021,23182,Nc1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,KSTSMMOESBCKAT-UHFFFAOYSA-N,-3.481,280.49784,-10.59766,515.5395,6.07491,-1740.54473,-0.22049,-0.12532,-1740.55089,-0.22224,-0.12923,1755.323204549,-2066.50518,-0.22587,-0.12742
23022,23183,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,KTTFFIUCHOUEKJ-UHFFFAOYSA-N,-4.523,316.23832,-42.82214,563.88254,6.47166,-1774.89824,-0.16103,-0.08911,-1774.94257,-0.17364,-0.10782,2194.827941393,-1664.29334,-0.16916,-0.09805
23023,23184,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,KVSHTGLXXWIONY-UHFFFAOYSA-N,-4.42,287.28664,-10.90634,522.86187,6.13501,-1839.69162,-0.22282,-0.13021,-1839.69878,-0.22377,-0.13286,1920.667944545,-1743.7096,-0.17987,-0.11385
23024,23185,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4,KWDGBWVIMHGORG-UHFFFAOYSA-N,-4.778,357.81777,-49.36606,627.44186,6.99327,-2196.66676,-0.22823,-0.13306,-2196.71087,-0.2335,-0.14041,3049.795981259,-3936.74601,-0.26186,-0.17293
23025,23186,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,KXIIIFYIJCKKGW-UHFFFAOYSA-N,-3.779,310.26091,-29.76143,559.98057,6.43963,-1819.88389,-0.22146,-0.12547,-1819.90864,-0.22688,-0.1333,2117.077967002,-1818.864,-0.18222,-0.11667
23026,23187,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KXMXTFLYWPEPKX-UHFFFAOYSA-N,-3.548,297.99443,-35.234,539.75355,6.27363,-1664.29314,-0.16855,-0.09572,-1664.33029,-0.17925,-0.11446,1893.884236432,-2385.05702,-0.23527,-0.14333
23027,23188,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,KYNMUZHUNADYIU-UHFFFAOYSA-N,-4.092,312.52904,-31.8311,565.69116,6.4865,-1819.88452,-0.22864,-0.13633,-1819.91043,-0.2315,-0.14042,2047.526407104,-3936.75311,-0.26644,-0.1702
23028,23189,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,KYXZBSJVQGPRFR-UHFFFAOYSA-N,-3.804,436.71303,-51.11677,742.36589,7.93643,-3936.74958,-0.26437,-0.16255,-3936.80205,-0.25012,-0.14932,4834.134968215,-1664.3015,-0.16784,-0.09483
23029,23190,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,KZDGNDJWZRZGBP-UHFFFAOYSA-N,-4.07,353.67144,-49.38229,622.22325,6.95045,-2196.66048,-0.22695,-0.13379,-2196.70533,-0.23369,-0.13975,3023.184036969,-4560.1591,-0.2731,-0.17907
23030,23191,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,KZHKAPLVCUBOJF-UHFFFAOYSA-N,-4.509,282.42336,-35.0815,513.5314,6.05843,-1743.71193,-0.17788,-0.10628,-1743.74843,-0.18808,-0.11852,1909.338269369,-1641.39629,-0.21702,-0.12085
23031,23192,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,LATACDAULUSDFD-UHFFFAOYSA-N,-3.67,482.15305,-42.45767,774.51323,8.20026,-5183.55688,-0.27897,-0.18699,-5183.59973,-0.2599,-0.16974,7438.972511028,-2236.27247,-0.23614,-0.14321
23032,23193,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LAZUINZLNSJWIL-UHFFFAOYSA-N,-3.546,287.52943,-37.57587,521.61992,6.12482,-1818.86704,-0.1773,-0.10877,-1818.90763,-0.18883,-0.12159,2066.067184009,-1839.6878,-0.2263,-0.12991
23033,23194,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(C(=O)O)c4C(=O)O,LCMYVBHJTHFURN-UHFFFAOYSA-N,-4.497,404.19621,-70.69854,691.32585,7.51756,-2573.42366,-0.23592,-0.14342,-2573.4906,-0.23959,-0.14605,4080.402814035,-2385.04176,-0.23194,-0.15492
23034,23195,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,LCXHHDCHENYUOJ-UHFFFAOYSA-N,-3.737,425.20168,-39.12201,720.31704,7.75548,-3936.75845,-0.26579,-0.17351,-3936.79716,-0.24731,-0.15833,4867.543628574,-1740.54284,-0.21935,-0.12444
23035,23196,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,LDCFPFUAMAHNIP-UHFFFAOYSA-N,-4.476,336.15369,-40.29583,601.22598,6.77813,-2008.28288,-0.23029,-0.13565,-2008.31708,-0.23377,-0.14044,2485.165158347,-2689.92894,-0.23562,-0.14359
23036,23197,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,LEWHJRQTQWBAJF-UHFFFAOYSA-N,-4.072,332.91419,-38.78339,587.30908,6.66391,-2008.28266,-0.23703,-0.14712,-2008.31608,-0.23509,-0.14679,2539.531844118,-1719.59281,-0.14357,-0.09168
23037,23198,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,LHJLWPLZNBLQSP-UHFFFAOYSA-N,-6.124,289.97088,-33.03718,530.48473,6.19757,-1608.99238,-0.16802,-0.09595,-1609.02743,-0.18115,-0.11484,1750.722266089,-5183.5692,-0.28932,-0.20064
23038,23199,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,LIKZARSLWOAODV-UHFFFAOYSA-N,-3.253,393.04009,-41.58609,674.3645,7.37836,-3313.33791,-0.25431,-0.15826,-3313.3796,-0.24211,-0.14721,3827.533984875,-2008.27568,-0.22854,-0.14259
23039,23200,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,LKFXPEDRMADXRF-UHFFFAOYSA-N,-3.716,426.97568,-78.40837,724.99151,7.79384,-2761.81595,-0.23791,-0.15178,-2761.89031,-0.24397,-0.15587,4617.355320515,-1818.8771,-0.18776,-0.10973
23040,23201,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,LLBHYWDLQAYJMS-UHFFFAOYSA-N,-3.246,279.70388,-24.05144,513.18825,6.05562,-1553.69124,-0.1785,-0.10071,-1553.7144,-0.18528,-0.11642,1617.332373089,-1818.86903,-0.19322,-0.11328
23041,23202,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,LLESMUNJORUQLX-UHFFFAOYSA-N,-5.925,286.94031,-41.09928,523.09513,6.13692,-1818.86513,-0.18597,-0.10594,-1818.90859,-0.19439,-0.11839,2035.395782867,-1740.5463,-0.21867,-0.12557
23042,23203,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LOUYTDTWSMTIBE-UHFFFAOYSA-N,-1.053,333.79297,-39.13141,594.60264,6.72377,-2008.28371,-0.22575,-0.129,-2008.31737,-0.23145,-0.13663,2533.488255736,-1553.69181,-0.1724,-0.09372
23043,23204,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,LPNUIIAKYUXXGE-UHFFFAOYSA-N,-3.426,281.03397,-10.50004,516.36502,6.08169,-1740.55046,-0.22262,-0.1281,-1740.5565,-0.22358,-0.13134,1750.678327971,-1743.71115,-0.19376,-0.11818
23044,23205,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,LQBWQQHVHBDXBE-UHFFFAOYSA-N,-4.042,353.92217,-34.85143,628.28638,7.0002,-2689.92396,-0.24198,-0.1452,-2689.95722,-0.23646,-0.14048,2745.771754517,-1664.29195,-0.14572,-0.09462
23045,23206,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,LQIZSOJROOJCAG-UHFFFAOYSA-N,-4.424,306.23812,-8.9676,553.75595,6.38855,-2137.12806,-0.23219,-0.1388,-2137.13231,-0.22808,-0.13559,2362.781166619,-1894.0292,-0.18034,-0.11252
23046,23207,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LQQHRNYKMCGXAB-UHFFFAOYSA-N,-1.017,315.08272,-44.46998,563.88109,6.47164,-1774.89673,-0.16038,-0.08866,-1774.94465,-0.1732,-0.10898,2189.350166938,-1894.02499,-0.17798,-0.10431
23047,23208,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,LRPUHXZHTIHIKR-UHFFFAOYSA-N,-3.075,281.75941,-34.35091,512.44686,6.04953,-1743.70971,-0.18281,-0.11315,-1743.74507,-0.19429,-0.12285,1923.022112761,-1553.68895,-0.179,-0.10373
23048,23209,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,LSIIFEWZAJGJHL-UHFFFAOYSA-N,-4.351,346.65292,-30.50182,602.31162,6.78703,-2689.92259,-0.24215,-0.14478,-2689.95263,-0.23514,-0.13891,2965.294869879,-1818.86262,-0.19297,-0.11301
23049,23210,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,LSMBJNBBJUYPAE-UHFFFAOYSA-N,-2.808,414.85041,-37.06141,706.69679,7.6437,-3936.74357,-0.25657,-0.1634,-3936.7794,-0.24517,-0.15459,4942.598326479,-1938.84107,-0.22468,-0.13219
23050,23211,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4,LUKSKEYBHKAJOX-UHFFFAOYSA-N,-4.353,310.15409,-30.70458,559.38714,6.43476,-1819.8853,-0.22393,-0.12972,-1819.9108,-0.22925,-0.13683,2092.105802626,-1743.71517,-0.18784,-0.10595
23051,23212,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,LVAWCVVOLNKIBP-UHFFFAOYSA-N,-2.372,379.44098,-59.77419,652.15495,7.19609,-2385.05276,-0.24038,-0.15646,-2385.10769,-0.24183,-0.15315,3530.552875311,-1740.54305,-0.21852,-0.1242
23052,23213,c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,LVGOTEIBUPEVAH-UHFFFAOYSA-N,-4.033,397.03092,-42.52529,687.53011,7.4864,-3313.33953,-0.25806,-0.16244,-3313.38207,-0.24314,-0.14793,3715.94645062,-1743.7146,-0.19195,-0.11048
23053,23214,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,LVPAQUPCKQSRLU-UHFFFAOYSA-N,-3.279,278.78674,-22.95675,510.0516,6.02988,-1553.69075,-0.17662,-0.10337,-1553.71276,-0.18271,-0.11817,1631.923349521,-2385.05862,-0.23199,-0.13944
23054,23215,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,LWAGJONIYZRRKJ-UHFFFAOYSA-N,-3.816,346.48182,-28.57405,597.75521,6.74964,-2689.92631,-0.25099,-0.15812,-2689.95403,-0.23685,-0.14364,2969.904246235,-4560.16449,-0.27441,-0.17656
23055,23216,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,LWUKAOYRLBKETN-UHFFFAOYSA-N,-1.772,382.60187,-32.08212,662.79704,7.28343,-3313.34831,-0.25132,-0.1528,-3313.37899,-0.2415,-0.14453,3791.116012472,-1894.02699,-0.18717,-0.10912
23056,23217,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,LXDKEYISYGQWMM-UHFFFAOYSA-N,-3.663,380.13331,-58.96759,657.73195,7.24186,-2385.04458,-0.2279,-0.15464,-2385.09951,-0.24327,-0.1549,3448.480426498,-2573.44094,-0.23497,-0.14324
23057,23218,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LXYZZGHAZZWCDY-UHFFFAOYSA-N,-3.674,287.33507,-41.42114,520.32708,6.11421,-1818.86511,-0.18184,-0.11266,-1818.90937,-0.18945,-0.12264,2060.797981364,-1743.70761,-0.19637,-0.11377
23058,23219,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,LYZNTZISBBYVPK-UHFFFAOYSA-N,-1.721,525.13454,-50.36724,830.01673,8.65576,-5806.96662,-0.2908,-0.20067,-5807.01875,-0.26771,-0.17661,8784.620700164,-1938.83744,-0.22816,-0.13328
23059,23220,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,LZKVOHJSDRMICA-UHFFFAOYSA-N,-3.602,288.90013,-26.9882,522.29699,6.13037,-1608.99188,-0.15722,-0.10499,-1609.01884,-0.16695,-0.11946,1780.781290634,-1593.39797,-0.19378,-0.10794
23060,23221,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LZSXNKVXKYOHMA-UHFFFAOYSA-N,-1.068,306.52786,-38.1757,549.90266,6.35693,-1719.59941,-0.1655,-0.09164,-1719.63969,-0.17649,-0.10968,2050.777975064,-1553.68854,-0.17974,-0.10416
23061,23222,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,MAWGLHIBLLGFEO-UHFFFAOYSA-N,-5.659,293.61739,-9.83107,532.44871,6.21368,-1938.84304,-0.22585,-0.13501,-1938.84864,-0.2248,-0.13581,2073.710933536,-1740.54483,-0.22049,-0.12531
23062,23223,Fc1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,MBJZHUUBZMIBAL-UHFFFAOYSA-N,-6.004,299.40239,-34.39113,539.39548,6.2707,-1664.29593,-0.161,-0.09462,-1664.33102,-0.17227,-0.11231,1906.22774248,-1774.89835,-0.16102,-0.08911
23063,23224,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4F,MBOVVMWHCZTSMA-UHFFFAOYSA-N,-6.125,280.44429,-10.64478,514.03554,6.06257,-1740.53498,-0.21975,-0.12375,-1740.54148,-0.22211,-0.12838,1770.012799368,-1839.69169,-0.2228,-0.1302
23064,23225,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,MBZULRXWORTXMY-UHFFFAOYSA-N,-3.722,418.13766,-31.37239,715.89879,7.71922,-3936.77439,-0.26908,-0.16964,-3936.80398,-0.25181,-0.15165,4700.867086689,-2196.66707,-0.22819,-0.1331
23065,23226,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4,MCVGYJJZNKIHEL-UHFFFAOYSA-N,-5.867,270.80861,-18.1331,500.43258,5.95094,-1498.38768,-0.18487,-0.10795,-1498.40415,-0.19115,-0.12205,1488.798210811,-1819.8843,-0.22146,-0.12546
23066,23227,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4,MCWHFDLAKGIIEU-UHFFFAOYSA-N,-2.949,353.2363,-47.36523,621.84207,6.94732,-2196.67294,-0.23519,-0.14723,-2196.71437,-0.23822,-0.14998,2973.9751928,-1664.2934,-0.16856,-0.09572
23067,23228,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,MDEZRGWYANGKNK-UHFFFAOYSA-N,-3.624,297.82922,-40.13223,534.57638,6.23115,-1969.18228,-0.17925,-0.11137,-1969.22696,-0.1882,-0.12097,2383.395025986,-1819.8848,-0.22864,-0.13631
23068,23229,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MEFDDJRRWVLASV-UHFFFAOYSA-N,-1.057,282.17235,-32.97993,514.30242,6.06476,-1743.71405,-0.18904,-0.11088,-1743.74777,-0.19892,-0.1204,1898.148438643,-3936.74965,-0.26438,-0.16256
23069,23230,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,MESQVMJDPYWFOT-UHFFFAOYSA-N,-4.373,307.23661,-30.24179,553.64581,6.38765,-1819.87235,-0.22492,-0.14009,-1819.89837,-0.22997,-0.14056,2098.954616387,-2196.66084,-0.22696,-0.13378
23070,23231,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,MFLIDKOLJXIQDG-UHFFFAOYSA-N,-3.696,413.00686,-31.06114,687.03727,7.48236,-3936.7604,-0.26257,-0.16423,-3936.78999,-0.24967,-0.15207,4926.578237623,-1743.71204,-0.17791,-0.10629
23071,23232,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,MHKSFKRAIVICOU-UHFFFAOYSA-N,-3.695,276.76414,-31.62214,505.97299,5.9964,-1668.55238,-0.18548,-0.11823,-1668.58338,-0.19487,-0.12556,1771.162784318,-5183.5564,-0.27895,-0.18698
23072,23233,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,MHWGGFVIYDSYGF-UHFFFAOYSA-N,-5.806,266.41625,-20.26053,493.51174,5.89414,-1518.24183,-0.19889,-0.10895,-1518.25963,-0.20712,-0.12132,1488.269899291,-1818.86712,-0.1773,-0.10879
23073,23234,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4,MIABGMOCMFDTRP-UHFFFAOYSA-N,-4.319,300.21271,-9.43013,544.77621,6.31485,-2037.98679,-0.2279,-0.13474,-2037.9916,-0.22531,-0.13379,2210.192957002,-2573.42428,-0.23597,-0.14347
23074,23235,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,MJCGIVBUTOPNFF-UHFFFAOYSA-N,-3.804,469.37372,-50.9252,777.23089,8.22256,-4560.16413,-0.27215,-0.17876,-4560.21579,-0.25493,-0.16023,6001.026973418,-3936.75851,-0.26576,-0.17352
23075,23236,Nc1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,MJZIUTYFNUWSRB-UHFFFAOYSA-N,-3.634,353.46346,-48.17835,617.42809,6.91109,-2196.66843,-0.2337,-0.15986,-2196.71195,-0.2425,-0.15314,2980.205164932,-2008.28338,-0.23028,-0.13563
23076,23237,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,MKAFWHYIKITXKC-UHFFFAOYSA-N,-3.426,297.98701,-35.48204,542.09667,6.29286,-1664.29419,-0.16509,-0.09114,-1664.33189,-0.17666,-0.11035,1892.270427183,-2008.28324,-0.23703,-0.14709
23077,23238,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4,MKBXVPZLDHJBLV-UHFFFAOYSA-N,-3.221,297.2182,-30.24852,534.24329,6.22841,-1664.29412,-0.17039,-0.10002,-1664.3232,-0.17804,-0.11468,1926.641292155,-1608.99258,-0.16796,-0.09589
23078,23239,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,MKWPABISJIGZFM-UHFFFAOYSA-N,-4.35,281.41971,-11.55666,516.17732,6.08015,-1740.54898,-0.21824,-0.12464,-1740.55649,-0.22014,-0.12869,1751.596396395,-3313.33801,-0.25432,-0.15825
23079,23240,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,MLUFZITVKVLGFJ-UHFFFAOYSA-N,-3.697,292.28044,-36.95048,525.90722,6.16,-1894.03387,-0.18703,-0.10919,-1894.07141,-0.19414,-0.11704,2205.13227923,-2761.81647,-0.23802,-0.15191
23080,23241,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,MMEPFRHWAYYDFI-UHFFFAOYSA-N,-5.864,293.78343,-10.41127,533.53213,6.22258,-1938.83964,-0.22509,-0.13257,-1938.84592,-0.22433,-0.13331,2062.02775399,-1553.69141,-0.17852,-0.10066
23081,23242,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,MMJRJQQGDJOBET-UHFFFAOYSA-N,-3.784,292.58728,-37.33291,524.98071,6.1524,-1894.03015,-0.18123,-0.10863,-1894.07026,-0.18848,-0.11779,2218.830178339,-1818.86531,-0.18598,-0.10596
23082,23243,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,MPBHAKHOLYSBEJ-UHFFFAOYSA-N,-5.676,421.04713,-36.63238,700.6457,7.59404,-3936.75862,-0.26731,-0.17939,-3936.79489,-0.24795,-0.16016,5020.041181635,-2008.28424,-0.22574,-0.12899
23083,23244,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,MPKGOKJVZMUOEI-UHFFFAOYSA-N,-3.736,309.48144,-31.16899,552.27827,6.37642,-1819.88385,-0.23173,-0.14534,-1819.91027,-0.23293,-0.14275,2106.435720766,-1740.55064,-0.22263,-0.12811
23084,23245,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,MPXFQHCCTWDWQQ-UHFFFAOYSA-N,-3.722,396.6049,-42.56568,686.52894,7.47819,-3313.33962,-0.25785,-0.16386,-3313.38181,-0.24363,-0.14946,3715.158908034,-2689.92403,-0.24196,-0.14519
23085,23246,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,MPXZUEYXMRUDTM-UHFFFAOYSA-N,-1.009,298.95314,-34.98123,539.15068,6.26869,-1664.29459,-0.15197,-0.09566,-1664.33163,-0.16611,-0.11329,1906.119787649,-2137.12809,-0.23215,-0.13875
23086,23247,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,MQKNPCOQKNNZOS-UHFFFAOYSA-N,-3.113,317.12438,-42.01684,562.81692,6.46291,-1774.90268,-0.1585,-0.08771,-1774.94624,-0.17188,-0.10574,2210.955798609,-1774.89708,-0.16037,-0.08868
23087,23248,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,MSFSTGUQZRIFQZ-UHFFFAOYSA-N,-3.51,282.26383,-36.02366,517.93026,6.09454,-1743.70954,-0.18575,-0.1023,-1743.74821,-0.19536,-0.11785,1893.173552482,-1743.70989,-0.18283,-0.11317
23088,23249,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,MSTDOVVHABKVKO-UHFFFAOYSA-N,-3.779,280.91185,-25.99316,516.70073,6.08444,-1553.69051,-0.17536,-0.09834,-1553.71718,-0.18534,-0.11576,1608.220233436,-2689.92269,-0.24221,-0.14488
23089,23250,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,MVNFHLKAGCOBFO-UHFFFAOYSA-N,-5.965,312.70206,-30.80119,565.97328,6.48881,-1819.88418,-0.22693,-0.12759,-1819.90996,-0.22977,-0.13173,2051.945439225,-3936.74362,-0.25651,-0.16333
23090,23251,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,MWDRORRSHSHAKT-UHFFFAOYSA-N,-4.044,464.25268,-45.82567,767.53425,8.14298,-4560.16995,-0.27898,-0.18362,-4560.21705,-0.25764,-0.16314,6118.535026665,-1819.88556,-0.22391,-0.12966
23091,23252,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,MWPCLFXBKMJHQC-UHFFFAOYSA-N,-4.315,282.13142,-39.9734,516.64134,6.08396,-1743.70709,-0.19167,-0.11014,-1743.74894,-0.20013,-0.12184,1889.045916825,-2385.05346,-0.24042,-0.15646
23092,23253,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,MWPUYGNTAURJCF-UHFFFAOYSA-N,-5.712,277.32247,-31.93606,506.83429,6.00347,-1668.55782,-0.19172,-0.11116,-1668.58957,-0.19955,-0.12123,1756.997721454,-3313.3396,-0.25804,-0.16244
23093,23254,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,MWTIORRNUNXKBR-UHFFFAOYSA-N,-3.436,280.92869,-10.99257,514.06031,6.06278,-1740.54654,-0.21983,-0.12694,-1740.55351,-0.22212,-0.13107,1766.654131987,-1553.69098,-0.17661,-0.10338
23094,23255,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,MXAOIOZXWMRCRH-UHFFFAOYSA-N,-5.59,297.66248,-34.51368,536.23541,6.24476,-1664.29629,-0.1706,-0.09629,-1664.33089,-0.17979,-0.11332,1914.590056813,-2689.92643,-0.25102,-0.15814
23095,23256,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,MXBXHDYVHAOTFN-UHFFFAOYSA-N,-3.972,293.45206,-9.47389,533.93013,6.22584,-1938.84132,-0.22763,-0.13377,-1938.84618,-0.22631,-0.13429,2059.203727962,-3313.3483,-0.25126,-0.15274
23096,23257,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,MXISBTDUHOXCFU-UHFFFAOYSA-N,-4.521,358.92701,-49.09201,628.55045,7.00237,-2196.67948,-0.23504,-0.15273,-2196.72296,-0.24104,-0.1495,2964.774213636,-2385.04533,-0.22785,-0.15467
23097,23258,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,MYAQOXXYKTXRMT-UHFFFAOYSA-N,-3.544,273.48915,-9.66073,501.36486,5.95859,-1641.39447,-0.22168,-0.12291,-1641.39978,-0.22578,-0.12962,1638.924890594,-1818.86529,-0.18185,-0.1126
23098,23259,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)C(=O)O,MYDLZBURJDRDNJ-UHFFFAOYSA-N,-4.394,287.69114,-39.43154,522.86031,6.135,-1818.86686,-0.17772,-0.10961,-1818.90919,-0.18852,-0.12087,2049.776321345,-5806.96611,-0.29083,-0.20066
23099,23260,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,NBICJKRWSZWYTL-UHFFFAOYSA-N,-1.703,299.92063,-8.94017,543.43619,6.30386,-2037.98925,-0.22732,-0.13591,-2037.99329,-0.22482,-0.13457,2202.98282022,-1608.99204,-0.15717,-0.10497
23100,23261,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,NCDQHRQZZZFODX-UHFFFAOYSA-N,-4.04,305.95267,-39.68092,550.99695,6.36591,-1719.59595,-0.16425,-0.09137,-1719.63838,-0.17588,-0.11079,2045.719711055,-1719.59966,-0.16549,-0.09163
23101,23262,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,NCVGRVSKLBHBCA-UHFFFAOYSA-N,-3.784,428.83998,-41.29829,731.15162,7.8444,-3936.7642,-0.27143,-0.17653,-3936.80544,-0.25225,-0.15539,4734.370899254,-1938.84301,-0.22583,-0.13498
23102,23263,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,NEJLYHKKXCQPRV-UHFFFAOYSA-N,-0.997,306.93928,-39.29968,550.32826,6.36042,-1719.59625,-0.15243,-0.096,-1719.63804,-0.16617,-0.1138,2060.773514062,-1664.29613,-0.16099,-0.09462
23103,23264,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)c(O)cc(O)c4O,NEZVPGJWIWFODE-UHFFFAOYSA-N,-3.662,373.27992,-28.67647,634.65951,7.05251,-3313.32601,-0.25331,-0.1635,-3313.35331,-0.2351,-0.15021,4017.203114192,-1740.53505,-0.21977,-0.12379
23104,23265,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,NFDOAIWRXUFUGJ-UHFFFAOYSA-N,-3.479,280.75583,-23.81503,511.58282,6.04244,-1553.69394,-0.17478,-0.10225,-1553.71616,-0.18349,-0.11748,1628.238202039,-3936.77431,-0.26905,-0.16963
23105,23266,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,NGHYTISUBDHSGU-UHFFFAOYSA-N,-1.769,494.10677,-50.33045,811.45588,8.50344,-5183.54901,-0.27588,-0.18897,-5183.6002,-0.25767,-0.16946,7378.634401691,-1498.38784,-0.18485,-0.10799
23106,23267,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,NGTVFKWNALFTHI-UHFFFAOYSA-N,-4.461,307.33119,-37.80146,550.90534,6.36515,-1719.59643,-0.16421,-0.09116,-1719.63519,-0.17643,-0.10886,2054.28185224,-2196.67352,-0.23513,-0.1472
23107,23268,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,NHBVOXYLTIVXAV-UHFFFAOYSA-N,-4.431,297.69522,-33.31589,536.41776,6.24626,-1664.29783,-0.1677,-0.09721,-1664.33181,-0.17881,-0.11402,1910.336062897,-1969.18232,-0.17924,-0.11138
23108,23269,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,NHLSOUGVLBIBPA-UHFFFAOYSA-N,-3.74,281.97988,-29.16629,509.10679,6.02212,-1743.717,-0.18297,-0.11317,-1743.74692,-0.18918,-0.12102,1932.134350895,-1743.71414,-0.18903,-0.11091
23109,23270,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,NIOBLYVIIBNTFL-UHFFFAOYSA-N,-2.388,334.29741,-40.00919,591.2849,6.69654,-2008.26665,-0.22404,-0.13006,-2008.30181,-0.22868,-0.13749,2602.442924315,-1819.8728,-0.22505,-0.14008
23110,23271,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,NIPDAPNVGYLQEL-UHFFFAOYSA-N,-3.329,377.30738,-57.43715,653.17057,7.20442,-2385.05556,-0.23698,-0.14962,-2385.10717,-0.24032,-0.15192,3514.654827664,-3936.76035,-0.26258,-0.16423
23111,23272,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,NJAYXAJJVDBBHW-UHFFFAOYSA-N,-4.425,427.41516,-78.97303,727.97404,7.81832,-2761.82295,-0.23861,-0.14621,-2761.89704,-0.24353,-0.14968,4629.191734627,-1668.55256,-0.18548,-0.11826
23112,23273,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,NODGFCBDSAEOAH-UHFFFAOYSA-N,-3.605,298.85784,-32.47653,534.6981,6.23215,-1664.29806,-0.15459,-0.09932,-1664.33071,-0.16613,-0.11482,1927.730233678,-1518.24197,-0.19889,-0.10892
23113,23274,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,NPLMQNWUHDJOBE-UHFFFAOYSA-N,-4.406,350.20568,-47.70518,616.3196,6.902,-2196.66022,-0.22766,-0.15631,-2196.70339,-0.24199,-0.15353,2951.415540634,-2037.9868,-0.22786,-0.13469
23114,23275,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,NPRMFOJYGYYABK-UHFFFAOYSA-N,-5.82,280.72642,-10.95408,512.43686,6.04945,-1740.54333,-0.22015,-0.12554,-1740.55072,-0.22358,-0.13084,1785.434652392,-4560.16405,-0.27219,-0.17875
23115,23276,O=S(=O)(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,NQGZIONJQZYHJF-UHFFFAOYSA-N,-2.95,550.05776,-52.45204,882.80402,9.08898,-6430.34749,-0.29583,-0.20545,-6430.40331,-0.27295,-0.18045,10293.766988243,-2196.66885,-0.2337,-0.15983
23116,23277,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,NQJDBYNTAFYGBE-UHFFFAOYSA-N,-5.893,299.22685,-32.53006,535.72186,6.24055,-1664.30043,-0.16071,-0.09366,-1664.33178,-0.17098,-0.10969,1926.919738097,-1664.29443,-0.16508,-0.09111
23117,23278,Nc1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,NQJHLCMAFPPKQZ-UHFFFAOYSA-N,-3.424,281.8133,-37.01472,515.14818,6.0717,-1743.70886,-0.18859,-0.10684,-1743.7466,-0.19726,-0.11917,1896.091915021,-1664.29423,-0.17038,-0.10003
23118,23279,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,NVJWVYWCXKOZPF-UHFFFAOYSA-N,-3.759,385.86166,-60.83507,665.21473,7.30327,-2385.04753,-0.23566,-0.14901,-2385.10424,-0.23928,-0.15308,3484.562715079,-1740.54906,-0.21826,-0.12468
23119,23280,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,NVSJQWMKUFHJDZ-UHFFFAOYSA-N,-2.976,287.39302,-10.53175,525.03863,6.15287,-1839.6943,-0.22402,-0.12933,-1839.70038,-0.22385,-0.13153,1904.951341427,-1894.03394,-0.18703,-0.10921
23120,23281,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,NVSNKBFCQWXDGO-UHFFFAOYSA-N,-1.756,287.11474,-10.41943,521.752,6.1259,-1839.6956,-0.22348,-0.1304,-1839.70209,-0.22445,-0.13364,1931.131112615,-1938.83957,-0.22508,-0.13251
23121,23282,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,NVXHKHIGBPBRAX-UHFFFAOYSA-N,-4.475,308.04742,-41.21127,552.2221,6.37596,-1719.5952,-0.15291,-0.09786,-1719.63981,-0.16655,-0.11652,2057.296359151,-1894.03025,-0.18121,-0.1086
23122,23283,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,NWUIRNWOSVPOHT-UHFFFAOYSA-N,-3.673,306.26598,-30.16781,538.72241,6.26517,-1819.88249,-0.23795,-0.15495,-1819.90948,-0.23413,-0.1449,2163.445097192,-3936.75867,-0.26727,-0.17935
23123,23284,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,NXRCERRWAXDUFR-UHFFFAOYSA-N,-2.556,273.9544,-10.61868,501.99562,5.96376,-1641.39101,-0.21736,-0.1219,-1641.39772,-0.22227,-0.12893,1643.071476684,-1819.8842,-0.23166,-0.1453
23124,23285,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,NZYPHTBMQBQWJW-UHFFFAOYSA-N,-4.423,281.96559,-28.13164,510.33294,6.03219,-1743.71831,-0.19395,-0.11891,-1743.74554,-0.19897,-0.12395,1918.262334571,-3313.33969,-0.25783,-0.16385
23125,23286,c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,OACCCPZFIPRPEX-UHFFFAOYSA-N,-2.966,287.14815,-41.25505,523.94395,6.14389,-1818.86015,-0.18004,-0.10363,-1818.90413,-0.19002,-0.11812,2058.229230631,-1664.29476,-0.15201,-0.09567
23126,23287,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OAEFJNMMYJKDRU-UHFFFAOYSA-N,-2.469,281.79849,-36.6397,516.24717,6.08072,-1743.70781,-0.19177,-0.11039,-1743.7454,-0.19953,-0.12196,1897.520041609,-1774.90278,-0.15849,-0.0877
23127,23288,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,OBEWOQUHYPUGTK-UHFFFAOYSA-N,-3.733,290.07444,-29.29051,522.37015,6.13097,-1608.99373,-0.14815,-0.09796,-1609.01949,-0.15764,-0.11355,1789.209660716,-1743.70967,-0.18576,-0.10231
23128,23289,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,ODKCIGYFNGTQTO-UHFFFAOYSA-N,-3.678,290.68654,-30.90478,526.98568,6.16885,-1608.99818,-0.16384,-0.08999,-1609.03066,-0.17629,-0.1084,1753.370561195,-1553.69067,-0.17534,-0.09834
23129,23290,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ODMUWCQLKHEZPA-UHFFFAOYSA-N,-0.915,279.61741,-21.0005,509.17025,6.02264,-1553.69337,-0.17262,-0.1064,-1553.7125,-0.17965,-0.11966,1636.331158701,-1819.88456,-0.22692,-0.12759
23130,23291,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,OFDIZFUZKQCEID-UHFFFAOYSA-N,-3.725,287.0906,-37.36426,516.39194,6.08191,-1818.86785,-0.18387,-0.11612,-1818.90707,-0.18953,-0.12258,2080.336589274,-4560.17,-0.27901,-0.18364
23131,23292,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,OFJWACQFGHNGHN-UHFFFAOYSA-N,-3.627,286.8549,-9.56984,522.3216,6.13057,-1839.6929,-0.2232,-0.12903,-1839.69798,-0.22446,-0.13216,1921.32157599,-1743.70727,-0.19169,-0.11012
23132,23293,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,OFYZKNQEWLQBKB-UHFFFAOYSA-N,-5.902,294.17497,-11.02848,535.49654,6.2387,-1938.84222,-0.22365,-0.13008,-1938.84903,-0.22263,-0.1308,2046.232309762,-1668.55796,-0.19172,-0.11105
23133,23294,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,OHDIAOJAUZFIQG-UHFFFAOYSA-N,-3.555,306.9028,-40.60924,552.92231,6.38171,-1719.59611,-0.16182,-0.08904,-1719.63946,-0.17422,-0.1092,2029.987653456,-1740.54666,-0.21983,-0.12694
23134,23295,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,OIGXMTXSHMUCJV-UHFFFAOYSA-N,-5.596,289.71809,-28.78843,525.11016,6.15346,-1608.99619,-0.16713,-0.0969,-1609.02532,-0.17856,-0.11345,1758.954575728,-1664.29646,-0.17063,-0.09623
23135,23296,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OIJPPDWKHNOUPE-UHFFFAOYSA-N,-1.798,356.66368,-48.18532,623.34908,6.95968,-2196.66579,-0.24056,-0.15366,-2196.70895,-0.2383,-0.15336,2998.895231698,-1938.84127,-0.22762,-0.13377
23136,23297,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)N,OIZXXQXLALNGTG-UHFFFAOYSA-N,-4.773,281.88767,-35.99145,513.5392,6.0585,-1743.70966,-0.18277,-0.11379,-1743.74654,-0.19335,-0.12184,1907.341795752,-2196.67991,-0.23514,-0.15265
23137,23298,O=C(O)c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,OKYFEEUMWZIOIQ-UHFFFAOYSA-N,-4.067,287.41993,-10.42525,525.16224,6.15389,-1839.694,-0.22518,-0.13148,-1839.70007,-0.22534,-0.13317,1905.613149736,-1641.3946,-0.22167,-0.12289
23138,23299,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)cc(O)c4O,OKZPCARYPXFZCM-UHFFFAOYSA-N,-3.225,293.4512,-8.94113,533.86932,6.22534,-1938.8454,-0.22839,-0.13461,-1938.84932,-0.2264,-0.13431,2042.402547703,-1818.86695,-0.17774,-0.10962
23139,23300,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,OMFFSSMGBMSAAE-UHFFFAOYSA-N,-3.723,271.17223,-18.29712,492.61384,5.88677,-1593.4075,-0.20194,-0.11883,-1593.42317,-0.20734,-0.12385,1649.959586218,-2037.98935,-0.22725,-0.13589
23140,23301,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,OMHZUAJYLVKRCW-UHFFFAOYSA-N,-4.47,495.74094,-44.78264,809.44132,8.4869,-5183.58899,-0.28933,-0.19651,-5183.63442,-0.26524,-0.17184,7337.460649912,-1719.59626,-0.16425,-0.09138
23141,23302,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,ONDHENZOTDTCMH-UHFFFAOYSA-N,-1.797,292.759,-40.00749,525.4839,6.15653,-1894.02658,-0.17715,-0.10766,-1894.07097,-0.18597,-0.11835,2225.409724331,-3936.76426,-0.27141,-0.17647
23142,23303,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,ONSLNUXXYQBDRN-UHFFFAOYSA-N,-4.038,406.16613,-70.66452,693.9389,7.539,-2573.42846,-0.2356,-0.15149,-2573.49555,-0.24167,-0.15448,4020.027658189,-1719.5965,-0.15243,-0.09601
23143,23304,c1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cccc4,OOYJRJKGCBYHDM-UHFFFAOYSA-N,-4.527,280.1591,-9.64104,513.01716,6.05421,-1740.53689,-0.22067,-0.12504,-1740.54191,-0.22288,-0.12942,1767.551763712,-3313.32613,-0.25337,-0.16345
23144,23305,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,OPIZEJUGPAGNPT-UHFFFAOYSA-N,-6.07,280.6462,-23.83431,511.49433,6.04172,-1553.69544,-0.17022,-0.0979,-1553.71778,-0.17893,-0.11335,1631.098680071,-1553.69407,-0.17479,-0.10223
23145,23306,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,ORNJFAHCFDEVFP-UHFFFAOYSA-N,-1.031,439.27965,-51.10299,745.66465,7.9635,-3936.75353,-0.27342,-0.18205,-3936.80617,-0.25211,-0.15821,4770.104620557,-5183.54886,-0.27586,-0.18896
23146,23307,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,OSFNOTCFKMIDAV-UHFFFAOYSA-N,-3.999,467.3735,-48.03866,771.84571,8.17836,-4560.17136,-0.27975,-0.18953,-4560.22035,-0.25746,-0.1657,6017.046500879,-1719.59653,-0.1642,-0.09117
23147,23308,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,OTGXXSQWUMUGDO-UHFFFAOYSA-N,-3.546,467.61058,-49.25966,783.87343,8.27707,-4560.17071,-0.27435,-0.17818,-4560.2204,-0.25644,-0.16169,5985.846613242,-1664.29805,-0.16769,-0.09724
23148,23309,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,OVAZZABMGRCFMI-UHFFFAOYSA-N,-3.343,287.24616,-10.93616,524.10051,6.14517,-1839.68736,-0.22266,-0.12739,-1839.69444,-0.2236,-0.1303,1914.204519807,-1743.7171,-0.18297,-0.11319
23149,23310,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,OVMXWYQWRGZNOB-UHFFFAOYSA-N,-5.815,280.62649,-10.77555,514.85807,6.06932,-1740.54499,-0.21763,-0.12337,-1740.55127,-0.21991,-0.12775,1753.237176737,-2008.26711,-0.22399,-0.13002
23150,23311,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,OVODIGOSPOBMTH-UHFFFAOYSA-N,-3.114,497.70535,-51.64364,808.43901,8.47868,-5183.54995,-0.27132,-0.17927,-5183.60221,-0.25661,-0.16508,7343.361505878,-2385.05634,-0.23703,-0.14964
23151,23312,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,OWDWGIJNHSGYRZ-UHFFFAOYSA-N,-6.01,308.30579,-39.83565,552.42504,6.37763,-1719.59874,-0.15578,-0.08815,-1719.63996,-0.16903,-0.10733,2042.965616462,-2761.82356,-0.23856,-0.14627
23152,23313,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4O,OXODDUFHCLXQSU-UHFFFAOYSA-N,-3.247,291.50334,-44.32131,527.47365,6.17286,-1894.02046,-0.18712,-0.1088,-1894.06737,-0.19478,-0.11975,2195.893578121,-1664.29818,-0.15457,-0.09935
23153,23314,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,OYJJEQDIRYMKDT-UHFFFAOYSA-N,-1.704,332.85609,-39.24095,587.94376,6.66912,-2008.28275,-0.23717,-0.14982,-2008.31622,-0.23607,-0.1491,2536.410505429,-2196.66067,-0.22754,-0.15625
23154,23315,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)C(=O)O,OZIZKYYYZGALGH-UHFFFAOYSA-N,-4.547,486.38424,-39.51703,787.4382,8.30633,-5183.56283,-0.27559,-0.18305,-5183.60179,-0.25834,-0.16656,7305.817604116,-1740.54336,-0.22018,-0.12553
23155,23316,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,PAJRLHZJAXXLTE-UHFFFAOYSA-N,-2.558,312.61869,-31.27823,566.34035,6.49183,-1819.88438,-0.22776,-0.13248,-1819.91014,-0.23046,-0.13652,2050.302199823,-6430.34746,-0.29583,-0.20544
23156,23317,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,PAKJJERBTUEASK-UHFFFAOYSA-N,-3.555,299.88233,-8.86452,543.07191,6.30087,-2037.98875,-0.23047,-0.13811,-2037.99277,-0.22776,-0.13622,2204.498239872,-1664.30054,-0.16068,-0.09371
23157,23318,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,PAQUUBUGFULMBQ-UHFFFAOYSA-N,-3.472,499.47541,-50.72565,805.20594,8.45214,-5183.57484,-0.27575,-0.17824,-5183.62629,-0.25994,-0.16358,7315.109390514,-1743.70906,-0.1886,-0.10687
23158,23319,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,PBADSXNDIFRRBK-UHFFFAOYSA-N,-3.696,419.54404,-38.36965,708.66532,7.65986,-3936.73818,-0.25979,-0.16636,-3936.77544,-0.24497,-0.15295,4866.300299455,-2385.04795,-0.23567,-0.14903
23159,23320,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4,PCQJMOMFVRUBOX-UHFFFAOYSA-N,-4.324,274.28753,-11.56284,502.57722,5.96854,-1641.39095,-0.21772,-0.12058,-1641.39933,-0.22279,-0.12804,1643.016985061,-1839.69439,-0.22398,-0.1293
23160,23321,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)C(=O)O,PDBGQBOZLJTLOI-UHFFFAOYSA-N,-4.478,420.88807,-38.95509,719.26113,7.74681,-3936.73901,-0.25815,-0.16203,-3936.77713,-0.24492,-0.14966,4861.993262038,-1839.69565,-0.22348,-0.13044
23161,23322,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,PDGAPPTYUKLIAZ-UHFFFAOYSA-N,-0.999,288.90614,-32.27089,526.57488,6.16548,-1608.99216,-0.17482,-0.09656,-1609.02398,-0.18466,-0.11468,1756.326214716,-1719.59543,-0.15293,-0.09783
23162,23323,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,PFOIVPZEJOUPGA-UHFFFAOYSA-N,-3.719,379.21379,-60.27978,648.18812,7.16353,-2385.03377,-0.2304,-0.14048,-2385.09062,-0.235,-0.14564,3595.942348986,-1819.88287,-0.23792,-0.15499
23163,23324,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,PFPKUGKJHOPQNT-UHFFFAOYSA-N,-4.14,454.2121,-44.40662,747.63453,7.97967,-4560.13618,-0.26899,-0.17925,-4560.18182,-0.24793,-0.16456,6164.766802802,-1641.3911,-0.21737,-0.12189
23164,23325,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,PGRBORLDCYBSEO-UHFFFAOYSA-N,-5.607,294.1379,-10.40256,535.20769,6.23633,-1938.84567,-0.2266,-0.13279,-1938.85176,-0.22522,-0.13346,2057.326094037,-1743.71839,-0.19395,-0.11892
23165,23326,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,PGTYCVHGOUMHQI-UHFFFAOYSA-N,-3.607,405.86246,-73.19495,694.83044,7.54632,-2573.42533,-0.2383,-0.15114,-2573.49427,-0.24246,-0.15022,3999.252961975,-1818.86033,-0.18005,-0.10366
23166,23327,Fc1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,PHBWLYIEVOTYMZ-UHFFFAOYSA-N,-6.012,303.65567,-21.02103,546.05035,6.32531,-2066.50361,-0.22404,-0.12657,-2066.52229,-0.22577,-0.13065,2101.464929233,-1743.70801,-0.19176,-0.11029
23167,23328,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,PHEONKWZVNYLCW-UHFFFAOYSA-N,-4.005,399.60242,-68.82255,691.22414,7.51672,-2573.43441,-0.2334,-0.14397,-2573.49904,-0.24068,-0.14599,3982.262463052,-1608.99377,-0.14814,-0.09795
23168,23329,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,PHTPQJGNYRZSPE-UHFFFAOYSA-N,-5.471,310.22628,-30.10758,558.99324,6.43153,-1819.88512,-0.22298,-0.12541,-1819.91049,-0.22835,-0.13237,2096.282656067,-1608.99832,-0.16385,-0.08999
23169,23330,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,PHVOFYYWTSEHOG-UHFFFAOYSA-N,-3.609,360.76732,-51.99822,629.87889,7.01327,-2196.65023,-0.23198,-0.13488,-2196.69808,-0.23448,-0.13703,3017.82341645,-1553.69351,-0.17256,-0.10637
23170,23331,Fc1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,PIBKRPHPOVACMC-UHFFFAOYSA-N,-6.136,354.17267,-50.29213,617.54443,6.91205,-2196.64308,-0.22648,-0.13531,-2196.68928,-0.23044,-0.14165,3116.555287809,-1818.86799,-0.18389,-0.11615
23171,23332,Nc1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,PITVUEVUTACSHU-UHFFFAOYSA-N,-3.614,286.95859,-10.03807,522.86805,6.13506,-1839.69377,-0.22275,-0.12923,-1839.6995,-0.22391,-0.13217,1917.048098955,-1839.69298,-0.22324,-0.12904
23172,23333,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,PKUVNVXNOFOGMN-UHFFFAOYSA-N,-1.745,307.37701,-36.07463,547.93255,6.34076,-1719.60243,-0.16553,-0.09429,-1719.63967,-0.17743,-0.11102,2054.38507301,-1938.84204,-0.22371,-0.13014
23173,23334,Nc1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,PKWBORNJINUNFF-UHFFFAOYSA-N,-3.611,286.93664,-9.94422,523.47142,6.14001,-1839.68913,-0.22337,-0.12863,-1839.69477,-0.22404,-0.13125,1912.616106875,-1719.59638,-0.16182,-0.08905
23174,23335,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,PLFCJSQXUHYBGG-UHFFFAOYSA-N,-2.267,292.32526,-33.99438,525.23861,6.15451,-1894.02932,-0.18388,-0.11281,-1894.06561,-0.18936,-0.12072,2224.392608068,-1608.99633,-0.16704,-0.09688
23175,23336,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)N,PLJWPWVYBZQRCM-UHFFFAOYSA-N,-4.353,330.06529,-40.06331,581.89082,6.61945,-2008.26956,-0.23417,-0.15707,-2008.30579,-0.23867,-0.1481,2527.361432798,-2196.66632,-0.24059,-0.15368
23176,23337,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,PMMBULLDWUFONE-UHFFFAOYSA-N,-0.991,277.03994,-28.90345,505.90451,5.99584,-1668.5581,-0.18983,-0.11182,-1668.58586,-0.19924,-0.12125,1761.639832142,-1743.70982,-0.18281,-0.11382
23177,23338,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,PNLWYAJIKFWBAZ-UHFFFAOYSA-N,-3.542,300.20409,-9.97577,544.22068,6.31029,-2037.98748,-0.22647,-0.13463,-2037.99297,-0.2244,-0.13362,2206.335818606,-1839.69415,-0.2252,-0.1315
23178,23339,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,POCFJWJRQIYBAY-UHFFFAOYSA-N,-3.278,290.23528,-31.51211,526.71919,6.16666,-1608.9902,-0.14521,-0.09425,-1609.02036,-0.15739,-0.11209,1767.837673672,-1938.84526,-0.22842,-0.13471
23179,23340,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,PPCIKANYAROJBQ-UHFFFAOYSA-N,-3.821,274.63581,-11.56987,505.29523,5.99084,-1641.39727,-0.21756,-0.12339,-1641.40478,-0.22032,-0.12842,1608.099453546,-1593.40761,-0.20196,-0.11885
23180,23341,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PPRFFAQQERBLBV-UHFFFAOYSA-N,-4.4,270.62222,-16.43348,495.77444,5.91271,-1498.39251,-0.18001,-0.10715,-1498.40529,-0.18566,-0.11931,1507.459952181,-5183.58875,-0.28934,-0.19653
23181,23342,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,PQRZPIQTXGZHPR-UHFFFAOYSA-N,-3.688,287.22972,-10.34468,523.86021,6.1432,-1839.69083,-0.22436,-0.13012,-1839.69715,-0.22515,-0.13287,1924.857236391,-1894.02665,-0.17717,-0.10767
23182,23343,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,PREUTGAGFXAWHU-UHFFFAOYSA-N,-3.336,299.02542,-33.90547,535.77672,6.241,-1664.29476,-0.14752,-0.09742,-1664.32695,-0.15784,-0.11401,1924.106382759,-2573.42895,-0.2356,-0.15149
23183,23344,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,PSILDHTYJVXIKM-UHFFFAOYSA-N,-3.698,281.99641,-38.35314,516.29513,6.08112,-1743.70692,-0.19113,-0.10954,-1743.7473,-0.19942,-0.12277,1904.067306009,-1740.53702,-0.22068,-0.12507
23184,23345,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,PSSYWQQSDTZKPC-UHFFFAOYSA-N,-4.064,410.65512,-29.80292,701.33589,7.59971,-3936.76882,-0.26311,-0.166,-3936.79601,-0.25085,-0.15457,4860.474788615,-1553.69556,-0.17023,-0.09791
23185,23346,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,PTKLTJGBZKCUAZ-UHFFFAOYSA-N,-5.563,299.741,-38.19996,540.69764,6.28138,-1664.29894,-0.16376,-0.09224,-1664.33923,-0.17736,-0.11154,1901.032457169,-3936.75362,-0.27346,-0.18211
23186,23347,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PUYIILDGAHHTSW-UHFFFAOYSA-N,-0.768,360.25291,-49.95417,633.11487,7.03983,-2196.66566,-0.23176,-0.1359,-2196.7102,-0.23485,-0.1403,2996.611068143,-4560.17139,-0.27978,-0.18957
23187,23348,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,PVASBVDYGIMMBS-UHFFFAOYSA-N,-3.698,446.11531,-38.34749,735.34701,7.87883,-4560.13576,-0.26016,-0.17152,-4560.17319,-0.24716,-0.16114,6283.530651821,-4560.17075,-0.27438,-0.17821
23188,23349,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,PYHYHQBIFNIRSL-UHFFFAOYSA-N,-3.728,281.41239,-31.87993,511.78004,6.04406,-1743.71395,-0.1969,-0.11404,-1743.74522,-0.20275,-0.12205,1918.167806349,-1839.68739,-0.2227,-0.12744
23189,23350,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,QADIJCHGAPPTRF-UHFFFAOYSA-N,-3.677,332.89549,-39.66653,588.20518,6.67127,-2008.28224,-0.23174,-0.14727,-2008.31684,-0.23587,-0.14628,2549.960116541,-1740.5451,-0.21763,-0.12339
23190,23351,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,QBYUUOMRKVGIOP-UHFFFAOYSA-N,-5.933,306.90259,-28.80438,546.93938,6.33261,-1819.88443,-0.2309,-0.1413,-1819.90826,-0.22916,-0.14426,2163.826284392,-5183.54976,-0.27137,-0.17934
23191,23352,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,QIBAKAXMPIWHQW-UHFFFAOYSA-N,-5.674,288.44476,-26.23318,521.98832,6.12784,-1608.9954,-0.1727,-0.10036,-1609.02119,-0.17996,-0.11508,1771.512703953,-1719.59893,-0.15581,-0.08815
23192,23353,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(N)c4N,QJCILKCKCKIPSJ-UHFFFAOYSA-N,-3.624,299.55426,-33.83598,537.52994,6.25539,-1664.30236,-0.16436,-0.09193,-1664.33643,-0.17643,-0.10935,1908.521145682,-1894.02071,-0.18712,-0.10885
23193,23354,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4C(=O)O,QJGBETLSXRYULD-UHFFFAOYSA-N,-4.465,393.43859,-41.67392,675.94128,7.3913,-3313.33751,-0.25335,-0.15611,-3313.37939,-0.24185,-0.14465,3836.443416923,-2008.2831,-0.23738,-0.14981
23194,23355,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,QLKTZGBYPWDFFW-UHFFFAOYSA-N,-5.555,289.81655,-31.33893,529.4398,6.18899,-1608.99253,-0.17165,-0.09615,-1609.02506,-0.18196,-0.11464,1740.251688621,-5183.56248,-0.27563,-0.18307
23195,23356,c1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,QNVYWCURACMXLX-UHFFFAOYSA-N,-3.758,425.47061,-42.42774,727.05832,7.8108,-3936.75972,-0.2606,-0.16167,-3936.80121,-0.24934,-0.15147,4790.941249487,-1819.88469,-0.22773,-0.13242
23196,23357,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,QQJDQQODVOAUMF-UHFFFAOYSA-N,-3.56,299.12952,-36.98263,539.11821,6.26842,-1664.29208,-0.14348,-0.09208,-1664.32816,-0.15696,-0.111,1903.477729445,-2037.98888,-0.23047,-0.13809
23197,23358,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,QRJDSOZOWBJATG-UHFFFAOYSA-N,-3.727,356.16986,-48.45618,614.79849,6.88951,-2196.65803,-0.23783,-0.1516,-2196.70284,-0.23679,-0.15332,3060.630603701,-5183.57441,-0.27576,-0.17824
23198,23359,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,QTOXFWCRPZJKML-UHFFFAOYSA-N,-3.725,373.14952,-57.54704,649.83888,7.17708,-2385.04913,-0.23318,-0.15119,-2385.10176,-0.24,-0.15181,3481.771540976,-3936.73818,-0.25981,-0.16634
23199,23360,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,QWWDPPOPUICLOJ-UHFFFAOYSA-N,-3.734,286.64547,-21.33994,524.66335,6.14979,-1631.48546,-0.22002,-0.12589,-1631.50192,-0.22501,-0.13329,1700.311623186,-1641.391,-0.21772,-0.12057
23200,23361,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(N)c4N,QZCMGISNFOCPNB-UHFFFAOYSA-N,-4.353,281.64928,-33.46265,511.12785,6.03871,-1743.71024,-0.18303,-0.11335,-1743.74478,-0.18992,-0.12269,1926.69532477,-3936.7391,-0.25803,-0.16186
23201,23362,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,QZIUWUZNHCRIRO-UHFFFAOYSA-N,-3.64,300.18527,-9.49085,542.63811,6.29731,-2037.99132,-0.22626,-0.13512,-2037.99623,-0.22467,-0.13461,2216.341478511,-1608.99233,-0.17481,-0.09651
23202,23363,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,RAKQKNAIOMIYMO-UHFFFAOYSA-N,-5.775,280.45019,-10.13547,512.54916,6.05037,-1740.539,-0.21878,-0.12421,-1740.54481,-0.22195,-0.12934,1778.612579638,-2385.03457,-0.23045,-0.14056
23203,23364,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,RCAYNKSCXMDHPC-UHFFFAOYSA-N,-5.977,280.08736,-9.64401,513.07636,6.0547,-1740.54331,-0.22154,-0.12543,-1740.5484,-0.22396,-0.13002,1769.808501399,-4560.13619,-0.26901,-0.17926
23204,23365,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,RDSBRJPPHPLAEH-UHFFFAOYSA-N,-3.549,317.46577,-43.43318,562.26539,6.45838,-1774.89988,-0.15039,-0.092,-1774.94532,-0.16526,-0.10974,2218.782710065,-1938.84554,-0.22657,-0.13279
23205,23366,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4,RFXIFZHPIRZUAS-UHFFFAOYSA-N,-3.719,281.44334,-11.64309,516.93563,6.08637,-1740.54922,-0.21639,-0.12245,-1740.55673,-0.21889,-0.12711,1750.580684184,-2573.42596,-0.23829,-0.15113
23206,23367,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RHFBASVWEVOIRP-UHFFFAOYSA-N,-4.032,422.99648,-39.47728,702.16452,7.60651,-3936.75025,-0.25916,-0.1687,-3936.7896,-0.24547,-0.15456,5006.080789357,-2066.50372,-0.22404,-0.12656
23207,23368,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,RHPNFWOSEJSVNI-UHFFFAOYSA-N,-3.638,426.55805,-41.38193,715.46929,7.7157,-3936.75418,-0.26817,-0.17228,-3936.79561,-0.2504,-0.15358,4840.387956865,-2573.4349,-0.23343,-0.14398
23208,23369,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,RIALNNPCIUUWHV-UHFFFAOYSA-N,-6.121,287.45037,-11.0072,525.79678,6.15909,-1839.69049,-0.22241,-0.12879,-1839.69725,-0.22226,-0.13053,1895.410021802,-1819.8854,-0.22298,-0.12538
23209,23370,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,RICPKQAPYCUZGL-UHFFFAOYSA-N,-5.967,380.14271,-60.38137,660.41759,7.2639,-2385.04201,-0.23247,-0.13975,-2385.09826,-0.23744,-0.14189,3502.348429238,-2196.65059,-0.23203,-0.13497
23210,23371,c1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,RITLTVFECJXIPK-UHFFFAOYSA-N,-4.075,424.79407,-39.09732,724.15895,7.78701,-3936.75854,-0.26598,-0.17526,-3936.79687,-0.24695,-0.15974,4860.01582445,-2196.64341,-0.22653,-0.13539
23211,23372,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RIZLEBSQNNQEHP-UHFFFAOYSA-N,-1.013,274.12316,-11.21037,504.39501,5.98345,-1641.3906,-0.21559,-0.12054,-1641.39762,-0.21932,-0.1265,1616.647137531,-1839.69388,-0.22277,-0.12924
23212,23373,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4O,RKMKHNPQHFRUOW-UHFFFAOYSA-N,-3.231,293.78211,-10.92435,534.38534,6.22958,-1938.83579,-0.2272,-0.13201,-1938.84272,-0.22548,-0.13235,2051.693610469,-1719.6026,-0.16553,-0.09431
23213,23374,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RLIGVSFCNJQNPX-UHFFFAOYSA-N,-3.549,270.86707,-22.25706,494.53853,5.90256,-1593.40072,-0.20367,-0.119,-1593.42076,-0.20933,-0.12543,1645.898029163,-1839.68923,-0.22342,-0.12868
23214,23375,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,RLKLLVYCNRNULF-UHFFFAOYSA-N,-5.604,287.44732,-10.48954,525.73837,6.15861,-1839.69917,-0.22364,-0.13029,-1839.70501,-0.22305,-0.13152,1884.987898301,-1894.02938,-0.18389,-0.11285
23215,23376,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,RLWHZOJTACEMEB-UHFFFAOYSA-N,-4.409,291.78959,-43.66377,526.54141,6.16521,-1894.01624,-0.18263,-0.11344,-1894.06283,-0.19136,-0.12225,2232.717015955,-2008.26999,-0.23413,-0.15696
23216,23377,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,RNRHGJRBBUHTCW-UHFFFAOYSA-N,-1.791,336.99458,-20.8118,584.95919,6.64463,-2689.92212,-0.23529,-0.14159,-2689.9404,-0.23091,-0.13896,3000.382777288,-1668.55821,-0.18982,-0.11185
23217,23378,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,ROBMJEMSGVMNFG-UHFFFAOYSA-N,-1.033,356.04921,-50.39775,628.77958,7.00425,-2196.65952,-0.23109,-0.14028,-2196.70493,-0.2357,-0.14326,2971.981994616,-2037.98751,-0.22653,-0.13466
23218,23379,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RPIXACTYKPSWRQ-UHFFFAOYSA-N,-1.107,330.43256,-38.21261,582.62369,6.62546,-2008.28388,-0.23272,-0.14334,-2008.31682,-0.23368,-0.14627,2589.018140729,-1608.99029,-0.14521,-0.09424
23219,23380,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,RQFRYOLYBRQYOV-UHFFFAOYSA-N,-5.856,292.23977,-45.53336,530.46842,6.19743,-1894.01642,-0.17867,-0.10278,-1894.06631,-0.1892,-0.11739,2200.37199343,-1641.39745,-0.21756,-0.1234
23220,23381,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,RRBWLLVPXQEAPN-UHFFFAOYSA-N,-5.859,274.63782,-11.6864,506.4568,6.00037,-1641.39758,-0.21511,-0.12112,-1641.40511,-0.2184,-0.1267,1607.325316141,-1498.39261,-0.17994,-0.10712
23221,23382,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RRKRJWBJRWBSLI-UHFFFAOYSA-N,-0.998,274.46039,-11.53044,503.24537,5.97402,-1641.39409,-0.21691,-0.122,-1641.40203,-0.22083,-0.12825,1625.548340071,-1839.69091,-0.22436,-0.13011
23222,23383,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,RRUJLMLJFPIKIZ-UHFFFAOYSA-N,-3.569,423.11689,-40.92204,719.16232,7.746,-3936.7492,-0.25545,-0.16191,-3936.78962,-0.24469,-0.1529,4965.744528862,-1664.29485,-0.1475,-0.09744
23223,23384,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)c(c4)O,RRXJNICBIVRGGK-UHFFFAOYSA-N,-3.204,277.26038,-33.5783,510.59871,6.03437,-1668.55361,-0.18772,-0.10386,-1668.58783,-0.19694,-0.11774,1741.789414406,-1743.70713,-0.19113,-0.10953
23224,23385,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,RSLIKMXBIHBXPU-UHFFFAOYSA-N,-4.48,316.1367,-39.84498,561.16562,6.44936,-1774.90103,-0.16546,-0.09415,-1774.94162,-0.17658,-0.11059,2216.682059678,-3936.76883,-0.26315,-0.16602
23225,23386,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,RVMQINDPIGAUHF-UHFFFAOYSA-N,-0.992,267.11596,-10.25604,492.73687,5.88778,-1542.24048,-0.21644,-0.11801,-1542.24667,-0.2224,-0.12688,1503.192851013,-1664.29915,-0.16374,-0.09214
23226,23387,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)C(=O)O,RZACPPFGFOPGOI-UHFFFAOYSA-N,-4.415,349.90493,-46.50291,609.01114,6.84202,-2196.67228,-0.23494,-0.15746,-2196.71326,-0.24028,-0.15517,3034.51336128,-2196.66605,-0.23181,-0.13595
23227,23388,Fc1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,SAFGSIIUNJNAEA-UHFFFAOYSA-N,-6.121,307.30706,-37.49563,550.9017,6.36512,-1719.59542,-0.16686,-0.09564,-1719.63362,-0.17716,-0.11286,2055.52720144,-4560.13588,-0.26018,-0.17153
23228,23389,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,SASPAXCEYFDWTL-UHFFFAOYSA-N,-1.019,282.40043,-37.7194,517.56611,6.09155,-1743.70973,-0.18494,-0.10301,-1743.74973,-0.19396,-0.11696,1877.851521501,-1743.71413,-0.1969,-0.11401
23229,23390,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,SAXKHEQRIXYRGR-UHFFFAOYSA-N,-1.749,287.29378,-34.89247,517.701,6.09265,-1818.8733,-0.18457,-0.11255,-1818.90923,-0.19293,-0.12082,2071.430462611,-2008.28265,-0.23189,-0.14723
23230,23391,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)cccc4F,SBLMFBRWPWAMQJ-UHFFFAOYSA-N,-5.512,266.39093,-19.88341,492.96244,5.88963,-1518.24051,-0.20066,-0.11235,-1518.25821,-0.20844,-0.12413,1489.328400849,-1819.88494,-0.23088,-0.14128
23231,23392,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,SDJRHXGHPUNRCK-UHFFFAOYSA-N,-1.762,393.79267,-43.67955,685.28975,7.46802,-3313.3358,-0.24626,-0.14657,-3313.37951,-0.24003,-0.14247,3784.723451898,-1608.99557,-0.1727,-0.1003
23232,23393,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,SDYZQYJPHPYLQC-UHFFFAOYSA-N,-3.685,453.06179,-37.00313,761.66109,8.09478,-4560.18091,-0.27653,-0.18211,-4560.21657,-0.25776,-0.16437,6054.491409495,-1664.30247,-0.1643,-0.09191
23233,23394,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,SEBIIJZGJUCATM-UHFFFAOYSA-N,-3.466,457.09318,-37.94399,763.34662,8.10861,-4560.18281,-0.28012,-0.18575,-4560.22018,-0.2585,-0.16424,5950.097350424,-3313.33759,-0.25332,-0.15608
23234,23395,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,SEYUNTYRANVQHT-UHFFFAOYSA-N,-1.014,316.47427,-43.91068,563.71919,6.47032,-1774.89926,-0.15512,-0.08783,-1774.94526,-0.16852,-0.10714,2203.357979226,-1608.99273,-0.17166,-0.0961
23235,23396,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,SFOUYCOAJYJWAU-UHFFFAOYSA-N,-5.993,380.05257,-30.1578,641.8978,7.11191,-3313.34042,-0.25604,-0.16122,-3313.36972,-0.2422,-0.14687,3911.905951981,-3936.75974,-0.26072,-0.16181
23236,23397,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,SHEBBNPSSVEGSF-UHFFFAOYSA-N,-3.545,287.38449,-9.38304,524.33402,6.14709,-1839.7033,-0.2277,-0.13281,-1839.70784,-0.22692,-0.13413,1896.798759417,-1664.29219,-0.14345,-0.09211
23237,23398,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4,SHNNJVLKGWEBQK-UHFFFAOYSA-N,-4.118,336.73145,-41.31455,596.87247,6.7424,-2008.26707,-0.22961,-0.13138,-2008.30382,-0.23211,-0.13441,2522.052793796,-2196.65852,-0.23742,-0.15162
23238,23399,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SIKKTJXEWVVATD-UHFFFAOYSA-N,-3.539,386.05829,-33.19482,672.07542,7.35957,-3313.34967,-0.25501,-0.15787,-3313.38123,-0.24311,-0.14622,3693.845616525,-2385.04983,-0.23323,-0.15123
23239,23400,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,SJOINLKCTGDSQF-UHFFFAOYSA-N,-4.545,277.00977,-35.76101,508.60702,6.01802,-1668.55094,-0.19315,-0.11115,-1668.58683,-0.20252,-0.1227,1752.260900245,-1631.48561,-0.22004,-0.12589
23240,23401,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(C(=O)O)c4C(=O)O,SLUKMIZGUYBQCU-UHFFFAOYSA-N,-3.891,293.7602,-9.32671,533.84278,6.22513,-1938.84697,-0.22832,-0.1361,-1938.85161,-0.22715,-0.136,2056.115901813,-1743.7104,-0.18305,-0.11332
23241,23402,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,SLUZDQZVLCJINX-UHFFFAOYSA-N,-3.724,283.46876,-20.52526,510.70022,6.0352,-1631.48553,-0.2273,-0.13504,-1631.50212,-0.22633,-0.1357,1754.371222041,-2037.99139,-0.22629,-0.13514
23242,23403,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,SMFMPAHUAGXWHG-UHFFFAOYSA-N,-5.593,298.86515,-38.57795,541.95516,6.2917,-1664.29434,-0.16599,-0.0937,-1664.33516,-0.1797,-0.11363,1885.970257601,-1740.5391,-0.21879,-0.12423
23243,23404,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,SMINRRGHLLCJHR-UHFFFAOYSA-N,-3.621,380.83095,-59.3748,661.59446,7.27356,-2385.05169,-0.22946,-0.15048,-2385.10608,-0.24272,-0.14879,3454.970356719,-1740.54346,-0.22155,-0.12543
23244,23405,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,SNLJDDWEKIGBEG-UHFFFAOYSA-N,-5.887,354.05938,-34.85238,627.6284,6.9948,-2689.92343,-0.24148,-0.14286,-2689.95722,-0.23582,-0.13831,2753.157336092,-1774.90008,-0.15036,-0.09198
23245,23406,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,SNOBXKGEAOWLGO-UHFFFAOYSA-N,-3.213,380.24314,-58.23837,654.43587,7.21481,-2385.05462,-0.23673,-0.15533,-2385.10883,-0.24,-0.15506,3542.966100223,-1740.54926,-0.21641,-0.12247
23246,23407,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(c4)C(=O)O,SNRWLHYDTVSEDC-UHFFFAOYSA-N,-4.431,280.45766,-10.01044,512.98215,6.05393,-1740.53857,-0.22279,-0.12655,-1740.54428,-0.2256,-0.1311,1779.400588346,-3936.75024,-0.25916,-0.16869
23247,23408,c1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,SNVZFOZRVMNHLU-UHFFFAOYSA-N,-4.124,276.0143,-30.12027,503.75703,5.97822,-1668.55153,-0.18901,-0.12192,-1668.58055,-0.19556,-0.12681,1787.004311061,-3936.75417,-0.26818,-0.17229
23248,23409,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,SOLMULOKCQXRRK-UHFFFAOYSA-N,-6.123,463.45948,-49.34876,765.25815,8.1243,-4560.15172,-0.28274,-0.18808,-4560.20427,-0.2592,-0.16022,5993.827073009,-1839.69058,-0.22243,-0.12881
23249,23410,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,SPZFEOFSQQCDKW-UHFFFAOYSA-N,-3.706,349.86276,-45.38518,609.07418,6.84253,-2196.67311,-0.24013,-0.15822,-2196.71256,-0.23858,-0.15826,3055.709941007,-2385.04276,-0.23247,-0.13976
23250,23411,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4,SSBZREPQXXMPLR-UHFFFAOYSA-N,-5.726,281.75546,-33.94504,512.24034,6.04784,-1743.70894,-0.18315,-0.11744,-1743.74349,-0.18979,-0.12569,1927.733846263,-3936.75858,-0.26599,-0.17527
23251,23412,c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4N,SSIXZTJTANIBRD-UHFFFAOYSA-N,-4.693,288.83077,-29.44963,522.80308,6.13453,-1608.99438,-0.17059,-0.10209,-1609.02238,-0.17955,-0.11793,1776.559637027,-1641.39068,-0.21559,-0.12053
23252,23413,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,SSZHUSDQXCQRSO-UHFFFAOYSA-N,-5.771,335.40741,-40.65513,593.58205,6.71539,-2008.28109,-0.23687,-0.15388,-2008.31622,-0.23812,-0.1493,2496.280270781,-1938.83568,-0.22724,-0.13209
23253,23414,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,STBNITQXCIXLLO-UHFFFAOYSA-N,-3.636,293.74529,-9.85585,533.44839,6.22189,-1938.84353,-0.22475,-0.13287,-1938.84908,-0.22461,-0.13425,2071.686404188,-1593.4009,-0.2037,-0.11891
23254,23415,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)c(O)cc(c4)O,STLSRRGLGQHKGH-UHFFFAOYSA-N,-3.784,280.41597,-10.52101,514.00139,6.06229,-1740.54106,-0.22358,-0.12642,-1740.54771,-0.22542,-0.13091,1774.261523028,-1839.69929,-0.22361,-0.13025
23255,23416,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,STXGMMBSKOJERE-UHFFFAOYSA-N,-1.816,276.87176,-26.24412,506.08758,5.99734,-1668.55491,-0.18086,-0.11468,-1668.58081,-0.18933,-0.12448,1783.966425013,-1894.01645,-0.18265,-0.11346
23256,23417,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,SVUJOCRZYSARRE-UHFFFAOYSA-N,-3.276,292.90137,-8.44672,532.15494,6.21127,-1938.83382,-0.22913,-0.13322,-1938.83748,-0.22837,-0.13412,2072.788070967,-2689.92216,-0.23531,-0.14161
23257,23418,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,SWINUUUWPYQSRR-UHFFFAOYSA-N,-4.067,309.18048,-39.35732,550.93542,6.3654,-1719.60314,-0.15439,-0.08672,-1719.64382,-0.16792,-0.10518,2058.646685494,-2196.65991,-0.23111,-0.14028
23258,23419,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,SYTVWARJHASJRD-UHFFFAOYSA-N,-1.096,271.61579,-22.98222,497.88808,5.93005,-1593.40307,-0.19418,-0.11176,-1593.4242,-0.20164,-0.12115,1632.970233786,-2008.28417,-0.23267,-0.14335
23259,23420,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,TVCOTOHQCHBZJM-UHFFFAOYSA-N,-3.701,357.0182,-49.84059,619.82945,6.9308,-2196.66474,-0.23157,-0.14758,-2196.71009,-0.23718,-0.14572,3065.343859693,-1894.01657,-0.17869,-0.10281
23260,23421,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,TVYSTEKZDVDKFU-UHFFFAOYSA-N,-4.407,280.02698,-26.78732,515.53187,6.07485,-1553.69012,-0.17672,-0.09882,-1553.71608,-0.18634,-0.11584,1623.565871146,-1641.3977,-0.21512,-0.12113
23261,23422,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,TXBDECJOIGXMKM-UHFFFAOYSA-N,-4.422,282.10344,-34.50719,516.95031,6.08649,-1743.70962,-0.18702,-0.10163,-1743.74696,-0.19695,-0.11875,1908.112392668,-1641.39421,-0.21689,-0.12197
23262,23423,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,TXHKAZABGQVACD-UHFFFAOYSA-N,-3.755,456.95155,-41.06482,745.20884,7.95976,-4560.16504,-0.26895,-0.17175,-4560.20597,-0.25351,-0.15746,6079.536145607,-3936.74925,-0.25556,-0.162
23263,23424,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)cc4N,TXSRIQROGUCJJJ-UHFFFAOYSA-N,-3.554,383.39039,-33.28053,656.50035,7.23175,-3313.33942,-0.25156,-0.15511,-3313.37169,-0.24161,-0.1456,3796.031608764,-1668.55373,-0.18772,-0.10388
23264,23425,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,TYZVQVHSBLMPFN-UHFFFAOYSA-N,-2.395,288.17585,-11.60748,526.65971,6.16618,-1839.70056,-0.21977,-0.12593,-1839.70813,-0.22091,-0.12912,1898.662811331,-1774.90114,-0.16545,-0.09417
23265,23426,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(c4)N,TZGCLDFHPLKMPR-UHFFFAOYSA-N,-3.681,299.85222,-9.39915,543.17025,6.30167,-2037.9803,-0.23072,-0.13663,-2037.98528,-0.22762,-0.13527,2215.664387375,-1542.24047,-0.21646,-0.11801
23266,23427,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,TZVAXSAEEXNEEE-UHFFFAOYSA-N,-1.866,287.42409,-11.1106,526.51945,6.16502,-1839.69075,-0.22037,-0.12658,-1839.69752,-0.22074,-0.12886,1894.879555663,-2196.67287,-0.23495,-0.15746
23267,23428,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,TZWMCUUOGYLKPH-UHFFFAOYSA-N,-3.351,287.37876,-11.01326,523.3729,6.1392,-1839.69528,-0.22164,-0.12907,-1839.70204,-0.2224,-0.13127,1901.333597175,-1719.59555,-0.16682,-0.09566
23268,23429,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,TZYXEXOSLFCACO-UHFFFAOYSA-N,-3.976,455.19503,-37.75215,752.99907,8.02369,-4560.17383,-0.2769,-0.18208,-4560.21151,-0.25666,-0.16306,6092.016812545,-1743.70983,-0.18495,-0.10301
23269,23430,O=C(O)c1c(C(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,UBKYHBIIARIAHI-UHFFFAOYSA-N,-3.732,293.82598,-9.47587,534.22113,6.22823,-1938.84745,-0.22559,-0.13395,-1938.85221,-0.22447,-0.13439,2054.323569034,-1818.87335,-0.18457,-0.11257
23270,23431,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)C(=O)O,UDCYOOQFPHSNCW-UHFFFAOYSA-N,-4.549,403.50711,-69.24718,695.26816,7.54991,-2573.43217,-0.23341,-0.14904,-2573.49738,-0.24049,-0.15191,4010.012152596,-1518.24065,-0.20064,-0.11242
23271,23432,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,UDFSDHQCZWWQDV-UHFFFAOYSA-N,-3.773,293.44809,-9.55279,533.90251,6.22562,-1938.8418,-0.22409,-0.13152,-1938.8467,-0.22369,-0.13252,2057.957212659,-3313.33587,-0.2463,-0.14659
23272,23433,Fc1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,UDGNDHXRJPUMHD-UHFFFAOYSA-N,-6.142,426.29309,-81.09145,722.89989,7.77668,-2761.81151,-0.23806,-0.15124,-2761.88895,-0.24264,-0.15161,4600.732247981,-4560.18115,-0.27657,-0.18216
23273,23434,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,UEGPULMLGSNHDT-UHFFFAOYSA-N,-5.692,274.07164,-10.10815,504.24034,5.98218,-1641.39496,-0.21935,-0.12311,-1641.40069,-0.22298,-0.12921,1627.545044918,-4560.18258,-0.28009,-0.19326
23274,23435,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,UEQFLTFGKNTIAF-UHFFFAOYSA-N,-5.508,305.95378,-7.89289,552.85604,6.38116,-2137.12979,-0.23283,-0.13999,-2137.13255,-0.22862,-0.13654,2359.671730898,-1774.89952,-0.15513,-0.08782
23275,23436,Nc1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,UGKSYDWBAYZGGX-UHFFFAOYSA-N,-3.48,353.74326,-48.73052,618.02288,6.91597,-2196.6572,-0.23306,-0.14841,-2196.70114,-0.23678,-0.14935,3019.300596468,-3313.34045,-0.25607,-0.16123
23276,23437,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,UHHUCALRYPNXKJ-UHFFFAOYSA-N,-5.82,382.24274,-32.22689,665.56815,7.30617,-3313.34657,-0.25197,-0.1566,-3313.37677,-0.2427,-0.14821,3766.957062236,-1839.70345,-0.22767,-0.13278
23277,23438,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,UHOFLSLEMNUIIP-UHFFFAOYSA-N,-1.692,424.85679,-39.78095,720.84642,7.75982,-3936.76387,-0.26867,-0.17156,-3936.80376,-0.25085,-0.15376,4818.046690506,-2008.2675,-0.22963,-0.13138
23278,23439,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,UIYOEEPCASPMJT-UHFFFAOYSA-N,-1.88,284.25589,-20.2728,517.76726,6.0932,-1631.48592,-0.21493,-0.11875,-1631.50213,-0.2228,-0.12894,1742.244957534,-3313.34974,-0.25501,-0.15786
23279,23440,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,UJFHYUPAOWQOFJ-UHFFFAOYSA-N,-6.162,324.9658,-44.20154,573.92305,6.55406,-1830.20232,-0.1607,-0.08886,-1830.24874,-0.17317,-0.10638,2362.570817604,-1668.55114,-0.19312,-0.11111
23280,23441,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,UJHXHBSYZFVXRA-UHFFFAOYSA-N,-3.738,390.14865,-40.09352,666.02925,7.30995,-3313.33645,-0.25266,-0.15535,-3313.37711,-0.24167,-0.14649,3892.463006159,-1938.84684,-0.22836,-0.13611
23281,23442,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,UKBLXLHXBGCWAW-UHFFFAOYSA-N,-1.76,271.33641,-27.29881,500.22587,5.94924,-1593.39475,-0.20164,-0.11524,-1593.4208,-0.20863,-0.12558,1625.555629526,-1631.48562,-0.22733,-0.13505
23282,23443,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,ULNCOVJNBIDQKS-UHFFFAOYSA-N,-5.602,308.41459,-38.57322,550.2081,6.35943,-1719.60364,-0.15832,-0.08654,-1719.64377,-0.17135,-0.10527,2049.182610637,-1664.29457,-0.16596,-0.09369
23283,23444,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,ULQWLWNPDKXKPL-UHFFFAOYSA-N,-5.989,282.52623,-35.40914,514.19392,6.06387,-1743.71084,-0.17849,-0.11038,-1743.74722,-0.1888,-0.12155,1910.3052914,-2385.05248,-0.22928,-0.15038
23284,23445,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4O,ULWQBMYMGQMWQF-UHFFFAOYSA-N,-4.137,308.48768,-41.3197,552.33753,6.37691,-1719.59764,-0.15922,-0.0922,-1719.6411,-0.17182,-0.1113,2056.007475915,-2689.92352,-0.24147,-0.14286
23285,23446,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,UOHKUODHOIRBHJ-UHFFFAOYSA-N,-5.918,299.39139,-34.64934,540.22089,6.27747,-1664.2969,-0.15805,-0.09015,-1664.33246,-0.17037,-0.10829,1904.881596433,-2385.05522,-0.23675,-0.15531
23286,23447,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,UOQFJEVZEFEVRY-UHFFFAOYSA-N,-3.288,397.26531,-44.7739,693.83149,7.53812,-3313.3368,-0.2494,-0.14928,-3313.38168,-0.24113,-0.14225,3700.514104112,-1740.53868,-0.22279,-0.12654
23287,23448,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,URTLNWYVIXLWHV-UHFFFAOYSA-N,-2.998,400.85575,-69.62076,690.7149,7.51254,-2573.42708,-0.232,-0.15449,-2573.49268,-0.24474,-0.15176,4004.294092576,-1668.55176,-0.189,-0.12189
23288,23449,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,UTAGHHVQLXZMAQ-UHFFFAOYSA-N,-4.04,346.762,-28.54436,602.66388,6.78993,-2689.92222,-0.23978,-0.14721,-2689.94924,-0.23209,-0.14213,2980.193876258,-4560.15178,-0.28275,-0.18813
23289,23450,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,UTFUZELNKXAZFI-UHFFFAOYSA-N,-4.427,362.42836,-51.81228,630.76887,7.02058,-2196.65746,-0.23329,-0.14175,-2196.70502,-0.23596,-0.1444,2986.4309274,-2196.6736,-0.24017,-0.15827
23290,23451,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,UTUNFMCGSRYMFQ-UHFFFAOYSA-N,-3.126,299.83402,-8.34099,543.26406,6.30244,-2037.98807,-0.23068,-0.13802,-2037.99141,-0.22761,-0.13629,2208.812190728,-1743.70908,-0.18314,-0.11744
23291,23452,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4,UUKQKTSKDLMJGT-UHFFFAOYSA-N,-5.726,281.86034,-33.6173,509.0862,6.02195,-1743.71068,-0.18776,-0.12035,-1743.74475,-0.1946,-0.12566,1938.33629642,-1608.99451,-0.17057,-0.10217
23292,23453,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4,UVACYVAFBPRCID-UHFFFAOYSA-N,-5.658,376.05139,-58.9791,649.95482,7.17803,-2385.04427,-0.23548,-0.15365,-2385.09892,-0.24051,-0.1534,3498.409385207,-2008.28137,-0.2367,-0.15387
23293,23454,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,UWSWGKMIXDCXSA-UHFFFAOYSA-N,-1.695,265.6354,-18.39207,491.33283,5.87626,-1518.24012,-0.20438,-0.11609,-1518.25565,-0.21172,-0.1255,1503.964949711,-1938.84348,-0.22474,-0.13286
23294,23455,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,UXUNOFVBNCORNG-UHFFFAOYSA-N,-4.119,316.25178,-41.01222,560.30417,6.44229,-1774.90379,-0.16309,-0.08895,-1774.94709,-0.1749,-0.10682,2197.531074298,-1740.54117,-0.22355,-0.12639
23295,23456,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,VBBICCYMTXDGMC-UHFFFAOYSA-N,-3.494,350.65879,-32.47626,620.44154,6.93582,-2689.91982,-0.23352,-0.13751,-2689.95059,-0.23098,-0.13715,2903.142505389,-1668.555,-0.18088,-0.11465
23296,23457,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,VBIAVXMEXGCDHK-UHFFFAOYSA-N,-5.278,277.11832,-32.02484,510.00256,6.02947,-1668.55366,-0.18872,-0.10321,-1668.58644,-0.19797,-0.11863,1756.476456093,-1938.83365,-0.22911,-0.13318
23297,23458,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,VCFMSWORJJHFSJ-UHFFFAOYSA-N,-4.064,353.02544,-46.69897,609.50412,6.84606,-2196.68012,-0.2423,-0.16095,-2196.72168,-0.24095,-0.15508,3068.555793419,-1719.6033,-0.15439,-0.08674
23298,23459,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,VCPVKCZWQUOSKZ-UHFFFAOYSA-N,-3.546,298.71158,-35.67067,538.38674,6.26242,-1664.29922,-0.16158,-0.08924,-1664.33626,-0.17391,-0.10808,1904.769363474,-1593.4032,-0.19418,-0.1117
23299,23460,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(c4)O,VCZBDBILDXQJCO-UHFFFAOYSA-N,-3.683,360.27212,-50.09891,633.23776,7.04084,-2196.6659,-0.23169,-0.13506,-2196.7109,-0.23559,-0.13889,2990.401408042,-2196.66514,-0.23162,-0.14761
23300,23461,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,VEAQBVHDLNZHRD-UHFFFAOYSA-N,-3.638,309.48448,-30.51514,552.28436,6.37647,-1819.88373,-0.23112,-0.14177,-1819.90991,-0.23194,-0.13913,2107.622941137,-1553.69026,-0.17671,-0.09879
23301,23462,c1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,VGBBTIDYGXXFTH-UHFFFAOYSA-N,-4.531,292.10779,-42.55901,527.4736,6.17286,-1894.02312,-0.17878,-0.10838,-1894.06912,-0.18762,-0.11916,2210.533839862,-1743.70978,-0.18706,-0.10165
23302,23463,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,VGEVCZZCGITNFL-UHFFFAOYSA-N,-2.389,287.72175,-10.92578,524.65065,6.14969,-1839.69812,-0.22161,-0.1282,-1839.70504,-0.22318,-0.13144,1914.573175328,-4560.16489,-0.26896,-0.17175
23303,23464,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VGXXSWJLUJNZAX-UHFFFAOYSA-N,-1.04,445.79788,-36.70925,724.67055,7.79121,-4560.13661,-0.2631,-0.17826,-4560.17328,-0.24881,-0.16234,6330.855662058,-3313.33941,-0.2515,-0.15505
23304,23465,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,VHAWWRJUAJYQIQ-UHFFFAOYSA-N,-1.031,287.70235,-36.67206,519.13573,6.10443,-1818.86837,-0.18195,-0.11603,-1818.90745,-0.18929,-0.12444,2081.560349863,-1839.70054,-0.2198,-0.12601
23305,23466,Nc1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,VHWZPTLCFDPDFN-UHFFFAOYSA-N,-3.532,492.39006,-49.89907,810.48001,8.49543,-5183.56456,-0.28371,-0.19144,-5183.61572,-0.26407,-0.16741,7302.179597409,-2037.98037,-0.23073,-0.13664
23306,23467,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,VHZLVDRBEKPDPL-UHFFFAOYSA-N,-2.366,402.76109,-26.98283,670.84126,7.34944,-3936.72031,-0.2444,-0.16341,-3936.74488,-0.23364,-0.15736,5236.15265506,-1839.69078,-0.22038,-0.12659
23307,23468,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,VIKKRRYTJGWDQM-UHFFFAOYSA-N,-5.979,277.24986,-33.32863,509.27351,6.02349,-1668.55259,-0.19113,-0.10734,-1668.58681,-0.19959,-0.12056,1742.836392706,-1839.69533,-0.22166,-0.1291
23308,23469,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(C(=O)O)c4C(=O)O,VIMFBTHMXOLFGN-UHFFFAOYSA-N,-4.444,449.46463,-40.65764,742.14301,7.9346,-4560.14056,-0.26084,-0.17296,-4560.18112,-0.24611,-0.16168,6150.583132592,-4560.17393,-0.27695,-0.18215
23309,23470,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,VJIMFRZOKKMRMU-UHFFFAOYSA-N,-2.494,293.75544,-10.29822,533.33506,6.22096,-1938.83918,-0.22719,-0.13474,-1938.84537,-0.22656,-0.13489,2062.92634058,-1938.84731,-0.22563,-0.13399
23310,23471,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,VKJJYNRSPREYAO-UHFFFAOYSA-N,-4.127,298.56836,-33.69111,538.02041,6.25941,-1664.29674,-0.16942,-0.09586,-1664.33181,-0.17943,-0.11328,1897.335892605,-2573.43284,-0.23356,-0.14904
23311,23472,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,VKXCCFWYXBMHSP-UHFFFAOYSA-N,-5.984,277.03233,-28.70134,506.05956,5.99711,-1668.55685,-0.1914,-0.11537,-1668.58476,-0.19984,-0.12411,1762.413639448,-1938.84171,-0.22413,-0.13155
23312,23473,c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4C(=O)O,VLOJERXJRMRIAI-UHFFFAOYSA-N,-4.343,286.81151,-39.57494,522.57922,6.13269,-1818.86497,-0.18701,-0.10526,-1818.90722,-0.1959,-0.11934,2050.684458529,-2761.81208,-0.23811,-0.15127
23313,23474,c1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,VMPGXYLCXVCYEK-UHFFFAOYSA-N,-3.354,376.3854,-57.7241,652.25431,7.1969,-2385.05744,-0.23883,-0.15304,-2385.11033,-0.24058,-0.15127,3520.99944803,-1641.39512,-0.21935,-0.12309
23314,23475,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VNYMFEZHQXLCMF-UHFFFAOYSA-N,-3.734,350.56519,-33.62538,619.94369,6.93174,-2689.92138,-0.2376,-0.13748,-2689.95456,-0.23429,-0.13602,2841.986413733,-2137.12989,-0.23278,-0.13996
23315,23476,O=S(=O)(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,VOYZMHXJXQCHES-UHFFFAOYSA-N,-2.946,302.11634,-53.52034,546.23719,6.32684,-2044.32325,-0.1781,-0.10262,-2044.38271,-0.18904,-0.11757,2537.674207333,-2196.65775,-0.23305,-0.14845
23316,23477,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,VQHBVQHWZUGUKG-UHFFFAOYSA-N,-3.531,306.80768,-38.03927,549.07537,6.35014,-1719.59876,-0.16552,-0.09423,-1719.63843,-0.17825,-0.11215,2051.515390305,-3313.34662,-0.25198,-0.1566
23317,23478,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,VQIMCCLVKAIRLD-UHFFFAOYSA-N,-5.692,271.64206,-23.6287,497.10627,5.92364,-1593.4014,-0.19849,-0.11529,-1593.42335,-0.20555,-0.12406,1629.978079206,-3936.76394,-0.26865,-0.17155
23318,23479,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,VQZIFIYXOUXVPM-UHFFFAOYSA-N,-3.955,448.32165,-36.78916,737.08239,7.89307,-4560.1549,-0.27168,-0.17374,-4560.19084,-0.25419,-0.15621,6059.433343169,-1631.48607,-0.21493,-0.11874
23319,23480,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VRZFGGAGMASMPU-UHFFFAOYSA-N,-1.113,297.69988,-39.60754,532.55058,6.21452,-1969.18337,-0.17798,-0.1073,-1969.22808,-0.18664,-0.118,2382.274634462,-1830.20242,-0.16069,-0.08883
23320,23481,O=C(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,VSTAFLXEARBGFH-UHFFFAOYSA-N,-3.993,421.43234,-39.22934,710.10454,7.67167,-3936.76043,-0.26513,-0.16902,-3936.79902,-0.25011,-0.1548,4914.221491142,-3313.33656,-0.25266,-0.15532
23321,23482,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4,VTNSOFVOTZYWSL-UHFFFAOYSA-N,-3.836,287.19046,-35.71612,520.70401,6.1173,-1818.87187,-0.18727,-0.10542,-1818.90928,-0.19569,-0.11801,2056.093176012,-1593.39496,-0.20165,-0.11529
23322,23483,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,VVLUQXUQRMBAPC-UHFFFAOYSA-N,-3.751,433.45232,-47.86578,723.1035,7.77835,-3936.74978,-0.27008,-0.17238,-3936.79992,-0.25138,-0.15424,4955.101715978,-1719.60375,-0.15831,-0.08655
23323,23484,O=C(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,VVSYUIWBRPCFPG-UHFFFAOYSA-N,-4.469,354.14741,-34.6095,631.44874,7.02616,-2689.92327,-0.24119,-0.14057,-2689.95711,-0.23557,-0.13603,2755.058652887,-1743.71092,-0.17851,-0.11038
23324,23485,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,WBBDIPNDHWMGQX-UHFFFAOYSA-N,-5.902,287.38565,-10.60309,525.61213,6.15758,-1839.69617,-0.22091,-0.12694,-1839.70245,-0.2218,-0.12975,1902.234557226,-1719.59787,-0.15922,-0.09222
23325,23486,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,WCNMZYXAPSQJNM-UHFFFAOYSA-N,-5.533,378.82086,-30.95849,656.18939,7.2292,-3313.34488,-0.2485,-0.15162,-3313.37404,-0.24108,-0.14627,3857.970338983,-1664.29708,-0.15806,-0.09015
23326,23487,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,WDAXNJOYZZLGFM-UHFFFAOYSA-N,-3.98,300.18454,-9.38167,543.48645,6.30427,-2037.99086,-0.2287,-0.13736,-2037.99568,-0.2261,-0.13627,2217.665660917,-3313.33687,-0.24944,-0.14931
23327,23488,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,WDSNHDLOWVXJLO-UHFFFAOYSA-N,-5.962,274.02597,-11.08509,503.42074,5.97546,-1641.38694,-0.21889,-0.1216,-1641.39433,-0.22266,-0.12812,1634.316817267,-2573.42781,-0.23194,-0.15459
23328,23489,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,WENGZEVFSVCDNM-UHFFFAOYSA-N,-3.624,307.18067,-35.22018,547.14837,6.33432,-1719.59995,-0.16623,-0.09471,-1719.63412,-0.17671,-0.11033,2076.645847648,-2689.92233,-0.2398,-0.14719
23329,23490,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,WEORJNOCNWPBOQ-UHFFFAOYSA-N,-4.169,289.96899,-32.48456,528.59572,6.18206,-1608.99102,-0.17091,-0.10055,-1609.02512,-0.18301,-0.11909,1752.108168409,-2196.6578,-0.23331,-0.14174
23330,23491,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,WFGHSOSDNAIDFS-UHFFFAOYSA-N,-3.98,427.15571,-42.25097,737.99008,7.90052,-3936.74986,-0.25774,-0.16348,-3936.79216,-0.24515,-0.15284,4855.311509327,-2037.98818,-0.23069,-0.13798
23331,23492,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4,WFRSBJCCASMSLY-UHFFFAOYSA-N,-4.338,418.34588,-38.07536,713.97349,7.70342,-3936.74489,-0.2599,-0.16649,-3936.78195,-0.24574,-0.15484,4855.095241812,-1743.7108,-0.18781,-0.12035
23332,23493,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4,WFZAAWVGHVAAMM-UHFFFAOYSA-N,-3.759,356.94634,-49.17935,619.54752,6.92849,-2196.66552,-0.23854,-0.14992,-2196.70993,-0.23744,-0.14841,3045.652105171,-2385.04493,-0.23552,-0.15368
23333,23494,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WGCAWUCIKNUPDG-UHFFFAOYSA-N,-1.014,287.46245,-34.48997,519.63688,6.10854,-1818.87129,-0.18324,-0.11738,-1818.907,-0.18925,-0.12422,2071.307518834,-1518.24031,-0.20436,-0.11603
23334,23495,O=S(=O)(O)c(c1)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WHDFBZSVKDTYKT-UHFFFAOYSA-N,-2.548,450.20179,-36.37786,760.09023,8.08189,-4560.17115,-0.2741,-0.17763,-4560.20604,-0.25646,-0.16002,5919.247487256,-1774.90399,-0.16309,-0.08896
23335,23496,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4F,WINXUSLQCPEPTO-UHFFFAOYSA-N,-5.987,274.09797,-10.63353,505.13741,5.98955,-1641.39594,-0.21907,-0.12312,-1641.4024,-0.22241,-0.12904,1623.616648925,-2689.91989,-0.23351,-0.13752
23336,23497,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,WIVJRURDSWAPON-UHFFFAOYSA-N,-6.081,289.30226,-27.03489,523.41964,6.13959,-1608.99467,-0.16505,-0.09897,-1609.02054,-0.17355,-0.11402,1779.682663178,-1668.55381,-0.18869,-0.1032
23337,23498,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4F,WJJWXJDDNNKYMK-UHFFFAOYSA-N,-6.163,286.89537,-29.19642,516.51563,6.08293,-1818.87378,-0.18401,-0.11273,-1818.90438,-0.18952,-0.12067,2083.454531397,-2196.68056,-0.24232,-0.16097
23338,23499,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,WKFAXMUBOMXJMF-UHFFFAOYSA-N,-5.637,289.90704,-31.74068,524.64901,6.14967,-1608.99444,-0.16719,-0.0985,-1609.02487,-0.17785,-0.11586,1772.271983881,-1664.2994,-0.16159,-0.08925
23339,23500,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WMAHCCLMOHQFNY-UHFFFAOYSA-N,-1.024,346.72907,-45.85002,609.40138,6.84522,-2196.66424,-0.23237,-0.15347,-2196.70458,-0.23974,-0.15526,2997.911441735,-2196.66632,-0.23171,-0.13508
23340,23501,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,WNIFTMCCWBOZOU-UHFFFAOYSA-N,-5.993,280.79256,-11.43615,513.60377,6.05903,-1740.53938,-0.22126,-0.12522,-1740.54741,-0.2235,-0.13,1775.301771664,-1819.8841,-0.23145,-0.1417
23341,23502,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,WORJAPLONHKYRO-UHFFFAOYSA-N,-3.534,297.93526,-37.47512,540.57316,6.28036,-1664.2941,-0.16759,-0.09618,-1664.33395,-0.17967,-0.11532,1901.383939887,-1894.02329,-0.1788,-0.1084
23342,23503,Fc1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,WPUJBHNUGXUEQC-UHFFFAOYSA-N,-6.005,282.22414,-31.54298,510.18004,6.03093,-1743.71932,-0.19176,-0.11455,-1743.75042,-0.19864,-0.12103,1913.207001113,-1839.69815,-0.22163,-0.12825
23343,23504,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WRAGANFGLVRMFA-UHFFFAOYSA-N,-3.343,298.55362,-33.86308,538.0699,6.25982,-1664.29778,-0.16625,-0.09129,-1664.33328,-0.17742,-0.10922,1896.434149166,-4560.13672,-0.26308,-0.17824
23344,23505,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,WRIYMFAKBHXVQR-UHFFFAOYSA-N,-5.625,324.42799,-46.72023,575.47007,6.56675,-1830.1988,-0.15973,-0.08881,-1830.24787,-0.17263,-0.10768,2358.270324763,-1818.86842,-0.18195,-0.11606
23345,23506,Fc1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,WROUJLRCZTXZOQ-UHFFFAOYSA-N,-5.883,280.44888,-9.50987,512.89722,6.05323,-1740.54898,-0.22376,-0.12788,-1740.55389,-0.22548,-0.13193,1766.501645661,-5183.56432,-0.28371,-0.19155
23346,23507,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,WRVFDVADPTVVHW-UHFFFAOYSA-N,-4.028,359.24934,-51.99681,628.98686,7.00595,-2196.65498,-0.23362,-0.14075,-2196.70224,-0.23569,-0.14245,2981.478467446,-3936.72045,-0.24441,-0.16342
23347,23508,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,WSRAEWOKOKBRKF-UHFFFAOYSA-N,-2.541,315.27907,-41.96516,562.26303,6.45836,-1774.89803,-0.16377,-0.09153,-1774.94144,-0.17563,-0.10938,2211.805608205,-1668.55272,-0.19113,-0.10734
23348,23509,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WTGGZRYUVYIOJS-UHFFFAOYSA-N,-1.782,293.47041,-9.55652,534.27289,6.22866,-1938.83564,-0.22464,-0.13122,-1938.84039,-0.22347,-0.13181,2054.608038836,-4560.14067,-0.26085,-0.17291
23349,23510,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4,WTOGXZWZRFUZIT-UHFFFAOYSA-N,-4.293,267.64849,-11.28611,495.14421,5.90754,-1542.24207,-0.21205,-0.11597,-1542.24932,-0.21793,-0.12444,1487.401475374,-1938.83914,-0.22722,-0.13469
23350,23511,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,WTOWCVOLVMONFB-UHFFFAOYSA-N,-3.643,276.79274,-27.9089,505.23171,5.99032,-1668.55879,-0.19315,-0.11079,-1668.58657,-0.19982,-0.12039,1763.297435726,-1664.29695,-0.1694,-0.09585
23351,23512,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,WUNYMTZBPLBGLH-UHFFFAOYSA-N,-2.341,282.02585,-31.16497,512.72673,6.05183,-1743.7142,-0.18852,-0.11023,-1743.74625,-0.19849,-0.12133,1914.396636093,-1668.55697,-0.19141,-0.11535
23352,23513,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,WVKHYEQZWHOJQN-UHFFFAOYSA-N,-4.275,486.34181,-45.66693,789.88016,8.32637,-5183.54995,-0.28688,-0.19219,-5183.59754,-0.26434,-0.16457,7270.645961626,-1818.86517,-0.18702,-0.10528
23353,23514,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,WWBJZZCWLNCTDN-UHFFFAOYSA-N,-3.61,298.40625,-33.32608,537.16787,6.25241,-1664.29676,-0.16347,-0.09614,-1664.331,-0.17336,-0.11287,1922.835869315,-2385.05821,-0.23884,-0.15302
23354,23515,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,WWOVIGAPKIPRNN-UHFFFAOYSA-N,-3.696,294.24299,-10.46816,535.56344,6.23925,-1938.84611,-0.22299,-0.13057,-1938.85224,-0.22283,-0.13193,2055.458304164,-2689.92147,-0.23754,-0.1374
23355,23516,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,WWUISYALQBZCIW-UHFFFAOYSA-N,-3.625,280.99234,-11.48578,514.72091,6.0682,-1740.54251,-0.22152,-0.12662,-1740.55018,-0.22288,-0.1302,1757.368746999,-2044.32345,-0.17809,-0.10263
23356,23517,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,WXXQJZORBWUMSP-UHFFFAOYSA-N,-3.551,383.33019,-62.60823,662.01474,7.27701,-2385.03769,-0.23538,-0.14395,-2385.09606,-0.23827,-0.14458,3499.643605542,-1719.59901,-0.16548,-0.09423
23357,23518,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,WYFIKFDFLHLHMV-UHFFFAOYSA-N,-2.562,307.7679,-39.92306,552.13784,6.37527,-1719.60053,-0.15931,-0.08762,-1719.64343,-0.17262,-0.10727,2045.641534575,-1593.40153,-0.19851,-0.1153
23358,23519,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,XADLRSIKFJEXGT-UHFFFAOYSA-N,-3.564,280.85695,-10.5773,514.68407,6.06789,-1740.54745,-0.22025,-0.12444,-1740.55391,-0.22274,-0.12944,1767.916792068,-4560.1551,-0.27178,-0.17388
23359,23520,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,XAOWIPLNHKJOGW-UHFFFAOYSA-N,-2.977,421.02311,-38.02676,709.80108,7.66918,-3936.75687,-0.26247,-0.16968,-3936.79441,-0.24718,-0.15788,4983.740789401,-1969.18344,-0.178,-0.10732
23360,23521,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)cc4C(=O)O,XBDINJMDEVTFKN-UHFFFAOYSA-N,-4.07,287.5201,-11.57753,526.4072,6.1641,-1839.69493,-0.21982,-0.1277,-1839.70196,-0.21938,-0.12877,1873.02270483,-3936.76048,-0.26512,-0.16901
23361,23522,Fc1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,XCYRWLWLPWBKHF-UHFFFAOYSA-N,-6.07,267.6595,-11.1835,493.72983,5.89593,-1542.24185,-0.21425,-0.11834,-1542.24912,-0.21956,-0.12627,1488.189873162,-1818.87198,-0.18727,-0.10543
23362,23523,Oc1ccc(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,XDDPTFYJQUEFDU-UHFFFAOYSA-N,-3.702,267.48382,-11.16576,492.70032,5.88748,-1542.23863,-0.21435,-0.11685,-1542.24634,-0.22087,-0.12606,1505.147434414,-3936.74991,-0.27009,-0.17237
23363,23524,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,XDOGQTDRHKJDEC-UHFFFAOYSA-N,-3.736,447.74549,-36.88012,741.17832,7.92668,-4560.15813,-0.27084,-0.17379,-4560.19365,-0.25477,-0.15762,6062.575011208,-2689.92335,-0.24119,-0.14058
23364,23525,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4,XDWKGBXFGIBETM-UHFFFAOYSA-N,-4.584,358.45318,-48.96399,620.11439,6.93314,-2196.67225,-0.2377,-0.15379,-2196.71645,-0.2393,-0.15264,3012.025798251,-1839.69623,-0.2209,-0.12692
23365,23526,c1c(N)c(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,XEJJOTIILOFXII-UHFFFAOYSA-N,-3.434,459.03443,-45.36533,754.14145,8.03307,-4560.15154,-0.27361,-0.1784,-4560.19798,-0.25456,-0.15925,6096.888404752,-3313.34492,-0.24854,-0.15167
23366,23527,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4,XETZSJIPMFPAOM-UHFFFAOYSA-N,-3.021,280.11018,-23.92792,510.50822,6.03362,-1553.68763,-0.15111,-0.10364,-1553.70791,-0.15905,-0.11819,1645.170653558,-2037.99094,-0.22867,-0.13731
23367,23528,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,XEVZBTZDINAHEL-UHFFFAOYSA-N,-4.128,276.72384,-25.84004,504.71685,5.9861,-1668.55612,-0.18068,-0.11045,-1668.5821,-0.18932,-0.12129,1783.408574312,-1641.38705,-0.2189,-0.12161
23368,23529,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,XEWVOMGSMAMDOH-UHFFFAOYSA-N,-3.981,356.74021,-49.03245,630.89561,7.02162,-2196.66929,-0.22796,-0.14751,-2196.71312,-0.24045,-0.1462,2924.799533329,-1719.6,-0.16624,-0.09469
23369,23530,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,XHBUBSVIIALLGG-UHFFFAOYSA-N,-3.548,281.6944,-38.12808,511.84233,6.04457,-1743.70645,-0.18781,-0.12101,-1743.74518,-0.1953,-0.12687,1918.559831514,-1608.99124,-0.17085,-0.1006
23370,23531,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,XHCGVFVEISQCFB-UHFFFAOYSA-N,-4.072,287.10194,-32.57696,518.04002,6.09544,-1818.87617,-0.19143,-0.11396,-1818.9086,-0.1987,-0.12051,2060.535638396,-3936.74986,-0.25775,-0.1635
23371,23532,c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)C(=O)O,XIRTWFVFPGSLIG-UHFFFAOYSA-N,-4.537,298.78814,-35.28479,538.13701,6.26037,-1664.29679,-0.1679,-0.09905,-1664.33364,-0.179,-0.11677,1906.635233379,-3936.74495,-0.25986,-0.16642
23372,23533,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4O,XJPJGZVFHAVTEI-UHFFFAOYSA-N,-3.425,299.73442,-8.82826,541.89234,6.29119,-2037.98417,-0.2279,-0.13692,-2037.9884,-0.2254,-0.13609,2226.898957981,-2196.66606,-0.23855,-0.14993
23373,23534,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4F,XJYIDZWTRPDHIY-UHFFFAOYSA-N,-5.665,271.31763,-19.75277,497.25001,5.92482,-1593.40206,-0.19239,-0.1161,-1593.41937,-0.19994,-0.12412,1638.467612481,-1818.87134,-0.18327,-0.11739
23374,23535,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4S(=O)(=O)O,XKSCMOIRUZXANM-UHFFFAOYSA-N,-1.021,299.87095,-9.46435,545.70089,6.32244,-2037.98533,-0.22883,-0.13544,-2037.99009,-0.22574,-0.13361,2193.925006923,-4560.17119,-0.27407,-0.17762
23375,23536,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,XKSVZSOBTBQDMM-UHFFFAOYSA-N,-3.643,271.33965,-27.54433,500.55817,5.95197,-1593.396,-0.2007,-0.11186,-1593.42206,-0.20804,-0.12267,1624.276575039,-1641.3961,-0.21909,-0.12316
23376,23537,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XMJGVCXJVZWRQM-UHFFFAOYSA-N,-1.057,282.08621,-29.74581,510.40071,6.03274,-1743.71574,-0.18321,-0.11733,-1743.74581,-0.18926,-0.12414,1932.819095718,-1608.99485,-0.16506,-0.09899
23377,23538,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,XMNUXVCYABYHOD-UHFFFAOYSA-N,-1.596,397.25378,-44.87561,693.25352,7.53338,-3313.33739,-0.24968,-0.15143,-3313.38188,-0.24169,-0.1443,3687.764089736,-1818.87386,-0.18403,-0.11275
23378,23539,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,XNJXABJNSQJVOV-UHFFFAOYSA-N,-4.09,455.41888,-40.34297,755.27147,8.04234,-4560.171,-0.26891,-0.17245,-4560.21025,-0.25493,-0.15942,6054.941479404,-1608.99456,-0.16713,-0.09857
23379,23540,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,XNUPDQNZNZOCJT-UHFFFAOYSA-N,-1.012,405.30987,-70.72098,692.18984,7.52465,-2573.4327,-0.23814,-0.15057,-2573.49852,-0.24151,-0.15167,4050.197546085,-2196.66474,-0.23235,-0.15343
23380,23541,c1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4F,XNYOYLIIQSCOSY-UHFFFAOYSA-N,-6.013,265.29632,-16.77762,483.5945,5.81275,-1444.23843,-0.13134,-0.04788,-1444.25584,-0.13581,-0.05135,1401.796500223,-1740.53946,-0.22128,-0.12526
23381,23542,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,XOKDSCVCFLOMTA-UHFFFAOYSA-N,-3.546,291.14613,-15.43501,525.27517,6.15481,-1840.84238,-0.14703,-0.05985,-1840.8588,-0.1429,-0.0578,1946.798059973,-1664.29438,-0.16757,-0.09617
23382,23543,c1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)O,XOMLDYWGOHQAMS-UHFFFAOYSA-N,-4.134,290.97861,-14.57904,523.26521,6.13832,-1840.84639,-0.14736,-0.06344,-1840.86216,-0.14368,-0.06134,1956.43013836,-1743.71943,-0.19175,-0.11459
23383,23544,Oc1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4,XOOOAIZMQJUBDE-UHFFFAOYSA-N,-3.749,287.20148,-42.70193,519.47393,6.1072,-1744.85509,-0.12247,-0.0458,-1744.90347,-0.12907,-0.04904,1910.250246858,-1664.29795,-0.16624,-0.09128
23384,23545,O=C(O)c1ccc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,XQTYUQUPPKNLEN-UHFFFAOYSA-N,-3.677,287.84152,-48.9699,518.69502,6.10081,-1744.85092,-0.11877,-0.03953,-1744.90532,-0.12933,-0.0474,1937.477232418,-1830.19898,-0.15972,-0.08881
23385,23546,O=S(=O)(O)c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,XRIWOPILFCTRBR-UHFFFAOYSA-N,-3.087,291.03063,-14.62667,524.57866,6.1491,-1840.8482,-0.1483,-0.06004,-1840.86345,-0.14475,-0.05739,1955.656134628,-1740.54914,-0.22378,-0.12788
23386,23547,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)c(O)c4O,XUYCZXFLIMQIOJ-UHFFFAOYSA-N,-2.98,292.48222,-18.79477,528.47504,6.18107,-1840.84455,-0.14618,-0.06649,-1840.86467,-0.14003,-0.06168,1904.674573136,-2196.6554,-0.23365,-0.14076
23387,23548,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,XWIUQEQZWWGOBP-UHFFFAOYSA-N,-3.63,297.87787,-15.04595,536.49455,6.24689,-1940.00319,-0.1533,-0.06415,-1940.0194,-0.14703,-0.05778,2091.421975796,-1774.89819,-0.16376,-0.09155
23388,23549,c1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4O,XWYKCVADMMPHPJ-UHFFFAOYSA-N,-4.279,335.32254,-47.97066,589.55746,6.68236,-2009.43395,-0.16095,-0.11404,-2009.4829,-0.15294,-0.11644,2553.705077339,-1938.83551,-0.22462,-0.13121
23389,23550,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,XZBXQMVLGGSACF-UHFFFAOYSA-N,-1.041,460.91366,-46.96756,755.51982,8.04438,-4561.33717,-0.18874,-0.14084,-4561.38939,-0.1713,-0.12889,6137.380261143,-1542.24201,-0.21209,-0.11597
23390,23551,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)c(O)c(O)cc4O,XZPSAZNAWMKLIE-UHFFFAOYSA-N,-3.225,296.30881,-50.84601,530.78983,6.20007,-1895.16351,-0.12933,-0.06332,-1895.22126,-0.13409,-0.05753,2249.658645554,-1668.55889,-0.19316,-0.11082
23391,23552,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YAKKYQMONSSOBY-UHFFFAOYSA-N,-1.722,432.81783,-52.74417,735.53798,7.88039,-3937.92582,-0.18363,-0.12169,-3937.98584,-0.16062,-0.10528,4757.452769449,-1743.71431,-0.18853,-0.11027
23392,23553,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(O)c(O)c4O,YANRWPHYVMKCHF-UHFFFAOYSA-N,-3.724,401.77004,-49.86233,690.46688,7.51051,-3314.50626,-0.17221,-0.10914,-3314.56104,-0.15819,-0.09832,3749.602971411,-5183.54972,-0.28679,-0.19204
23393,23554,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YBBCGNCXIBZDNJ-UHFFFAOYSA-N,-1.475,402.62939,-74.06284,687.18707,7.48359,-2574.60264,-0.16931,-0.1277,-2574.68107,-0.16655,-0.12811,4118.129984348,-1664.29696,-0.16346,-0.09616
23394,23555,c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,YEGANVYUGMKRAW-UHFFFAOYSA-N,-2.868,303.61563,-39.83297,544.83178,6.31531,-1665.43741,-0.11171,-0.03668,-1665.4824,-0.12347,-0.04386,1906.647103709,-1938.84598,-0.22304,-0.13064
23395,23556,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4,YFCIIGXUXWPKAO-UHFFFAOYSA-N,-5.917,355.56953,-50.56484,615.64327,6.89644,-2197.82995,-0.16024,-0.12505,-2197.88382,-0.15951,-0.12333,3062.664643777,-1740.54265,-0.22155,-0.12665
23396,23557,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,YFFKKDREWDRRQN-UHFFFAOYSA-N,-2.378,304.07417,-14.76517,545.88863,6.32398,-2039.14124,-0.1544,-0.06837,-2039.15738,-0.14585,-0.06204,2239.255275514,-2385.03831,-0.23531,-0.14395
23397,23558,Fc1cc(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,YFKWPCQWWDPVEY-UHFFFAOYSA-N,-6.125,518.92596,-45.50294,818.83557,8.564,-5808.15145,-0.2044,-0.16137,-5808.20118,-0.18243,-0.14634,8793.002685141,-1719.60077,-0.15931,-0.08761
23398,23559,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4F,YGBKJDANVJLPPO-UHFFFAOYSA-N,-5.56,292.28576,-45.7191,525.75898,6.15878,-1820.01054,-0.11982,-0.04415,-1820.06208,-0.12849,-0.04882,2071.339396782,-1740.54753,-0.22027,-0.12446
23399,23560,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,YHJWRUKGROWBBD-UHFFFAOYSA-N,-3.673,297.15455,-13.95685,532.76796,6.2163,-1939.98757,-0.15118,-0.07285,-1940.00275,-0.1454,-0.06948,2107.747626325,-3936.75692,-0.26253,-0.16972
23400,23561,c1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,YLXCMRDRFUMPAG-UHFFFAOYSA-N,-3.734,336.21932,-42.41257,589.43552,6.68136,-2009.45052,-0.15342,-0.11307,-2009.49323,-0.15414,-0.11745,2631.995269622,-1839.69498,-0.21986,-0.12778
23401,23562,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,YMWWFXDMXMFZQS-UHFFFAOYSA-N,-1.768,429.0937,-47.43897,722.45545,7.77303,-3937.93244,-0.182,-0.12673,-3937.98551,-0.1638,-0.11245,4855.161951601,-1542.24179,-0.21423,-0.1183
23402,23563,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)ccc(c4)S(=O)(=O)O,YNFXGGNZFDHPMT-UHFFFAOYSA-N,-1.748,287.04677,-41.1901,517.83739,6.09377,-1744.85766,-0.12317,-0.04524,-1744.90366,-0.13156,-0.04818,1933.119073323,-1542.23852,-0.21437,-0.11684
23403,23564,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,YORNOMQZIMDJAC-UHFFFAOYSA-N,-4.07,296.23431,-50.45382,529.32171,6.18802,-1895.16038,-0.12763,-0.06153,-1895.21655,-0.13373,-0.05749,2268.547683766,-4560.15808,-0.27086,-0.17382
23404,23565,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,YPAPMXPPNLQUMM-UHFFFAOYSA-N,-3.66,319.84728,-49.20259,564.66988,6.47812,-1776.03973,-0.13348,-0.03476,-1776.09712,-0.14758,-0.04565,2265.162666933,-2196.67258,-0.23773,-0.15372
23405,23566,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,YPMXJTXEZNZEDD-UHFFFAOYSA-N,-1.013,291.84969,-16.65028,527.08666,6.16968,-1840.84348,-0.14696,-0.06609,-1840.86088,-0.14203,-0.05972,1928.392661563,-4560.15156,-0.27377,-0.1786
23406,23567,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,YSGBWHGGPPZFTA-UHFFFAOYSA-N,-5.666,418.00114,-47.02481,705.26841,7.63198,-3937.91176,-0.18054,-0.12884,-3937.96499,-0.16224,-0.11661,4996.622178157,-1553.68771,-0.15115,-0.10364
23407,23568,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,YSMPCPVOHKEYTP-UHFFFAOYSA-N,-3.724,285.84286,-35.64791,514.39451,6.06552,-1744.85417,-0.12727,-0.05883,-1744.89401,-0.13308,-0.05345,1964.468792676,-1668.55623,-0.18066,-0.1104
23408,23569,Oc1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,YSRZYLQBEHCMPH-UHFFFAOYSA-N,-3.602,286.70792,-43.95679,517.24249,6.08889,-1744.85292,-0.12728,-0.05872,-1744.902,-0.13332,-0.05395,1943.052311838,-2196.66986,-0.22794,-0.14751
23409,23570,c1ccc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,YTAGSAVXWQCNAE-UHFFFAOYSA-N,-3.764,499.81207,-48.92295,852.38995,8.83937,-5184.76883,-0.19909,-0.15084,-5184.82392,-0.17882,-0.13424,7385.646884017,-1743.70668,-0.18783,-0.12105
23410,23571,O=C(O)c1c(C(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(cc4)C(=O)O,YVCIWYGMYCIFIL-UHFFFAOYSA-N,-4.014,398.15731,-43.48156,678.02507,7.4084,-3314.51167,-0.1692,-0.10766,-3314.55874,-0.16049,-0.10074,3866.983602271,-1818.87626,-0.19143,-0.11394
23411,23572,c1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4F,YVXBYXIIBLUQPK-UHFFFAOYSA-N,-5.537,291.67872,-47.64728,523.33873,6.13892,-1820.00825,-0.12447,-0.05123,-1820.06084,-0.13243,-0.05299,2103.087026824,-1664.297,-0.16789,-0.0991
23412,23573,Nc1cc(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4,YXNWWTOCIFTVTF-UHFFFAOYSA-N,-3.546,296.52858,-53.86738,530.18814,6.19513,-1895.16261,-0.13017,-0.05878,-1895.22287,-0.13669,-0.05757,2260.955413629,-2037.98422,-0.22786,-0.13688
23413,23574,c1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,YXSKNZKLBFWLNA-UHFFFAOYSA-N,-3.807,467.48612,-49.77711,771.72886,8.17741,-4561.34861,-0.18824,-0.14105,-4561.40541,-0.17249,-0.12895,6159.556689121,-1593.40216,-0.1924,-0.11606
23414,23575,c1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)cc(N)c(N)c4N,YXUNGWSTSLDVNX-UHFFFAOYSA-N,-3.545,284.6526,-14.94189,513.88141,6.06131,-1741.69181,-0.14271,-0.06089,-1741.70749,-0.14105,-0.06073,1812.538617895,-2037.98539,-0.22881,-0.13541
23415,23576,Nc1c(N)c(N)cc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,YYGQNTBDPFZCRW-UHFFFAOYSA-N,-3.639,386.37572,-41.21423,664.25608,7.2954,-3314.51153,-0.17492,-0.1154,-3314.55921,-0.15881,-0.10457,3814.16549469,-1593.39621,-0.20068,-0.11184
23416,23577,Fc1cccc(c12)nc(s2)-c(n3)sc(c34)c(F)cc(F)c4,YZADJQLSMDQYOP-UHFFFAOYSA-N,-5.547,319.84815,-46.59196,564.40064,6.47591,-1776.03972,-0.13357,-0.03571,-1776.09321,-0.1464,-0.04565,2253.639130988,-1743.71581,-0.1832,-0.11733
23417,23578,c1cc(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,YZKOQHDDPVSDQG-UHFFFAOYSA-N,-4.026,357.8052,-59.12034,624.42426,6.96851,-2197.82747,-0.17587,-0.12617,-2197.88701,-0.16075,-0.12101,2938.307799966,-3313.33745,-0.24969,-0.15148
23418,23579,Nc1c(N)ccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(N)c4N,ZAPNOIDFIZNDEU-UHFFFAOYSA-N,-3.489,358.64861,-41.95879,629.61298,7.01109,-2691.08135,-0.16044,-0.09209,-2691.12809,-0.14807,-0.08596,2792.076200039,-4560.17091,-0.26893,-0.17247
23419,23580,c1c(F)ccc(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,ZAQHKQIBNFIISN-UHFFFAOYSA-N,-6.026,284.41496,-29.0229,513.91312,6.06157,-1554.83816,-0.12141,-0.04434,-1554.87209,-0.13008,-0.05074,1656.876500291,-2573.43343,-0.2382,-0.15067
23420,23581,c1cccc(c12)nc(s2)-c(n3)sc(c34)cc(F)cc4,ZBOMNNUNOUNREQ-UHFFFAOYSA-N,-5.322,418.31967,-39.36548,706.80894,7.64462,-3937.93773,-0.18649,-0.12337,-3937.98414,-0.1641,-0.10765,4841.681188665,-1444.2385,-0.13116,-0.04774
23421,23582,c1c(O)c(O)cc(c12)nc(s2)-c(n3)sc(c34)cccc4O,ZDEJGNSCFRBXPI-UHFFFAOYSA-N,-4.062,292.39447,-29.16594,524.19145,6.14592,-1610.14207,-0.13069,-0.04094,-1610.18017,-0.14077,-0.04643,1822.028478176,-1840.84239,-0.14703,-0.05984
23422,23583,Oc1c(O)ccc(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,ZESPQIMGEHLEFZ-UHFFFAOYSA-N,-3.659,285.82401,-44.94756,514.87421,6.06945,-1744.85406,-0.13348,-0.06665,-1744.90443,-0.13548,-0.05803,1939.201070804,-1840.84638,-0.14734,-0.0635
23423,23584,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZFSSLTQJYIZUGV-UHFFFAOYSA-N,-1.02,433.6963,-49.39799,732.67622,7.85691,-3937.9349,-0.1849,-0.11991,-3937.98931,-0.16472,-0.10664,4770.074053019,-1744.85513,-0.12247,-0.04577
23424,23585,Nc1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)cc4N,ZFVOMWVMSYIOGR-UHFFFAOYSA-N,-3.705,336.60855,-46.63888,591.86093,6.70127,-1886.63346,-0.12408,-0.04248,-1886.69131,-0.13516,-0.047,2579.524827171,-1744.85092,-0.11874,-0.03955
23425,23586,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)cc4F,ZHHNVXQRQOTTKW-UHFFFAOYSA-N,-5.984,358.322,-54.34914,622.52851,6.95295,-2197.83079,-0.15773,-0.10478,-2197.88537,-0.15612,-0.10755,3087.586708782,-1840.8483,-0.14829,-0.06001
23426,23587,c1cc(F)cc(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4F,ZHZZHUASJDOSGW-UHFFFAOYSA-N,-5.855,291.62968,-15.83855,525.64485,6.15785,-1840.84782,-0.14744,-0.06409,-1840.86457,-0.14296,-0.0613,1939.07606645,-1840.84457,-0.1463,-0.06647
23427,23588,c1cc(C(=O)O)c(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ZIFZGJJKVMKPNA-UHFFFAOYSA-N,-3.74,282.03629,-38.32664,510.39776,6.03272,-1669.69902,-0.12372,-0.04865,-1669.74198,-0.12993,-0.05421,1773.932656579,-1940.00289,-0.1533,-0.06416
23428,23589,c1c(N)cc(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)c(N)c(c4)N,ZJQZWUCSZBGSML-UHFFFAOYSA-N,-3.601,359.70434,-47.69123,623.50669,6.96098,-2197.86086,-0.16048,-0.12278,-2197.90622,-0.16145,-0.12608,3109.579289305,-2009.43479,-0.16101,-0.11407
23429,23590,c1c(F)cc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)ccc4,ZJVZLMOJAFSVLI-UHFFFAOYSA-N,-5.566,361.00298,-54.95068,629.10357,7.00691,-2197.84551,-0.16945,-0.12019,-2197.89894,-0.16144,-0.11982,2973.508348415,-4561.3371,-0.18905,-0.1408
23430,23591,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)ccc4,ZLVGFAPXECZYKP-UHFFFAOYSA-N,-1.684,311.0089,-41.33229,551.1694,6.36732,-1720.7418,-0.13017,-0.03799,-1720.78982,-0.14242,-0.04528,2092.460997668,-1895.1634,-0.12936,-0.06333
23431,23592,c1c(F)c(F)cc(c12)nc(s2)-c(n3)sc(c34)cc(F)c(F)c4,ZLVMXLXRPFQLHH-UHFFFAOYSA-N,-5.846,297.5851,-14.35354,535.44277,6.23826,-1939.99467,-0.15107,-0.06571,-1940.00968,-0.14514,-0.06171,2097.41678551,-3937.92549,-0.18354,-0.12157
23432,23593,c1cccc(c12)nc(s2)-c(n3)sc(c34)ccc(F)c4,ZMKBNHBPQJSNEO-UHFFFAOYSA-N,-5.323,291.49184,-16.43359,524.72239,6.15028,-1840.85015,-0.14814,-0.06198,-1840.86827,-0.14329,-0.0584,1934.890477258,-3314.50621,-0.17221,-0.10916
23433,23594,c1cccc(c12)nc(s2)-c(n3)sc(c34)cccc4F,ZNGBTKQXIPMCDK-UHFFFAOYSA-N,-5.141,320.09513,-46.77275,565.46724,6.48466,-1776.03968,-0.13282,-0.03754,-1776.09397,-0.1455,-0.04677,2264.342253162,-2574.60354,-0.16922,-0.12766
23434,23595,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZNPCJRDVCYZOAN-UHFFFAOYSA-N,-1.056,378.98602,-55.25876,650.0103,7.17849,-2386.24026,-0.16638,-0.13048,-2386.29577,-0.16634,-0.12947,3573.683215424,-1665.43719,-0.11169,-0.03663
23435,23596,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)ccc4C(=O)O,ZPJUTLUEKLPUDW-UHFFFAOYSA-N,-4.061,338.2626,-40.03928,592.29694,6.70485,-2009.46245,-0.15496,-0.10246,-2009.49949,-0.15654,-0.1055,2593.258746797,-2197.83036,-0.16019,-0.12511
23436,23597,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)nc(s2)-c(n3)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZPNVJHALQCPLIC-UHFFFAOYSA-N,-0.982,296.61453,-54.07978,530.78268,6.20001,-1895.15985,-0.12781,-0.06135,-1895.22033,-0.13407,-0.05774,2259.729455999,-2039.14119,-0.15439,-0.06839
23437,23598,c1cccc(c12)nc(s2)-c(n3)sc(c34)c(N)ccc4N,ZQDGJDHDLQEEGZ-UHFFFAOYSA-N,-4.36,292.58397,-48.75828,525.82856,6.15935,-1820.00836,-0.11799,-0.04228,-1820.06291,-0.12871,-0.04696,2085.539899592,-5808.15172,-0.20462,-0.16127
23438,23599,Oc1c(O)cc(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,ZQDIBXHDKYTRJW-UHFFFAOYSA-N,-3.965,290.88722,-13.84607,524.83111,6.15117,-1840.85231,-0.14864,-0.06114,-1840.86694,-0.14563,-0.05898,1966.21557406,-1820.01055,-0.11981,-0.04417
23439,23600,O=C(O)c(c1)c(C(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)cc(c4)C(=O)O,ZQPOXUWEMWLVMG-UHFFFAOYSA-N,-4.041,350.907,-34.41787,607.04909,6.82591,-2691.08467,-0.1563,-0.09218,-2691.12385,-0.15114,-0.09,2997.129640632,-1939.98733,-0.1512,-0.07285
23440,23601,Oc1cc(O)cc(c12)nc(s2)-c(n3)sc(c34)c(O)ccc4O,ZQULJQZKJRYLLI-UHFFFAOYSA-N,-3.801,485.25751,-53.38297,809.33681,8.48605,-5184.74323,-0.19609,-0.14092,-5184.80208,-0.17272,-0.12318,7269.185024095,-2009.45119,-0.15344,-0.11306
23441,23602,c1c(O)c(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)ccc(O)c4O,ZRWAIOBNBVRFEI-UHFFFAOYSA-N,-3.712,360.51339,-56.27107,626.56213,6.98605,-2197.83344,-0.16176,-0.10689,-2197.88927,-0.15878,-0.10831,3025.522906947,-3937.93215,-0.18197,-0.1267
23442,23603,c1cc(N)c(N)c(c12)nc(s2)-c(n3)sc(c34)c(N)cc(c4)N,ZSCBGVXYAXWWRS-UHFFFAOYSA-N,-3.547,285.2067,-17.27869,515.35575,6.07341,-1741.69651,-0.14361,-0.05945,-1741.71521,-0.1406,-0.05781,1787.859281589,-1744.8577,-0.12319,-0.04525
23443,23604,Fc1ccc(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4F,ZSFYNLXLMLBGNR-UHFFFAOYSA-N,-5.995,284.87038,-15.7347,515.63767,6.07572,-1741.68742,-0.14228,-0.0625,-1741.70374,-0.14014,-0.05915,1802.45149656,-1895.16025,-0.12765,-0.06153
23444,23605,c1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4,ZSMWUNAVARNAQM-UHFFFAOYSA-N,-4.256,484.01574,-46.49945,816.90363,8.54815,-5184.74911,-0.19962,-0.15873,-5184.80162,-0.17654,-0.14261,7364.467013432,-1776.03976,-0.13346,-0.03474
23445,23606,c1c(F)c(F)c(F)c(c12)nc(s2)-c(n3)sc(c34)c(F)c(F)c(F)c4,ZUFALFWBQRETRO-UHFFFAOYSA-N,-6.199,275.37403,-23.5635,501.02398,5.95579,-1499.53933,-0.12598,-0.04439,-1499.56569,-0.13345,-0.05104,1520.304850599,-1840.84355,-0.14699,-0.06613
23446,23607,Oc1cccc(c12)nc(s2)-c(n3)sc(c34)cc(O)cc4,ZUVIUJJWNFHUBK-UHFFFAOYSA-N,-4.274,380.87625,-65.16228,655.65378,7.2248,-2386.22439,-0.17216,-0.12207,-2386.28861,-0.16363,-0.12044,3483.058429476,-3937.9116,-0.18054,-0.12883
23447,23608,Oc1cc(O)c(O)c(c12)nc(s2)-c(n3)sc(c34)cccc4O,ZUWUYPDIRKVGJL-UHFFFAOYSA-N,-3.8,315.00501,-38.80621,561.08826,6.44872,-1821.04218,-0.14933,-0.09656,-1821.0823,-0.14752,-0.0996,2129.911178182,-1744.85426,-0.12722,-0.0588
23448,23609,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)nc(s2)-c(n3)sc(c34)cc(cc4)S(=O)(=O)O,ZVUNNUXKEOUZGL-UHFFFAOYSA-N,-2.532,304.20162,-13.69389,544.99433,6.31664,-2039.1397,-0.15367,-0.07449,-2039.15397,-0.14556,-0.0697,2245.066578923,-1744.853,-0.12732,-0.05873
23449,23610,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)nc(s2)-c(n3)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ZXJZAXVXTDDXCI-UHFFFAOYSA-N,-1.1,331.90746,-35.73766,577.21622,6.58108,-2009.45475,-0.15382,-0.11988,-2009.48866,-0.15665,-0.1222,2621.717282702,-5184.76877,-0.19909,-0.15084
23450,23611,O=C(O)c(c1)cc(C(=O)O)c(c12)nc(s2)-c(n3)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ZYEVLYVYBJYHTK-UHFFFAOYSA-N,-3.51,358.13297,-49.96108,621.1789,6.94187,-2197.8426,-0.15918,-0.12423,-2197.89284,-0.15728,-0.12219,3037.232976267,-3314.51174,-0.16915,-0.10769
23451,23612,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZIPOMADKODWVMB-BUHFOSPRSA-N,-5.126,297.84001,-14.98297,534.75361,6.2326,-1939.98718,-0.14982,-0.07246,-1940.00319,-0.14313,-0.06907,2088.734612823,-1820.00836,-0.12449,-0.05126
23452,23613,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,AAENDPAYJCTIDA-BUHFOSPRSA-N,-6.042,314.7276,-33.60171,559.2843,6.43392,-1821.05085,-0.14677,-0.09225,-1821.0833,-0.14798,-0.09862,2140.361287086,-1895.16253,-0.13017,-0.05877
23453,23614,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,ABSVHYDZYMVJRN-BUHFOSPRSA-N,-5.791,303.76026,-13.82221,543.78111,6.30669,-2039.13524,-0.15489,-0.07492,-2039.14972,-0.14686,-0.06986,2251.056535748,-4561.34848,-0.18835,-0.14121
23454,23615,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,ADTDWEPSGMRMHU-BUHFOSPRSA-N,-4.114,284.96611,-15.74226,515.01402,6.0706,-1741.70232,-0.14455,-0.05718,-1741.71892,-0.14272,-0.05353,1803.040246299,-1741.69182,-0.14269,-0.06086
23455,23616,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,AENVVJSXEHXIQD-BUHFOSPRSA-N,-3.954,297.00011,-51.43393,532.21637,6.21178,-1895.16163,-0.12142,-0.05462,-1895.2191,-0.12983,-0.05326,2247.482504268,-3314.5116,-0.17492,-0.11542
23456,23617,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,AFKRMRZBKALUJU-BUHFOSPRSA-N,-5.929,378.42778,-59.87505,649.3969,7.17345,-2386.23613,-0.17338,-0.13801,-2386.29566,-0.16633,-0.13262,3504.677639418,-1776.0397,-0.13356,-0.03571
23457,23618,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,AFNIHVYCNFOPLZ-BUHFOSPRSA-N,-6.209,381.22296,-65.06628,655.96432,7.22735,-2386.21766,-0.1638,-0.1227,-2386.28406,-0.16175,-0.12439,3579.676471126,-2197.82817,-0.17591,-0.12618
23458,23619,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,AHTWNUOHVSLZTD-BUHFOSPRSA-N,-6.182,457.98171,-41.80067,757.75991,8.06277,-4561.36123,-0.19157,-0.1394,-4561.40642,-0.17425,-0.12526,6140.380546853,-2691.08133,-0.1604,-0.0921
23459,23620,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,AITOPWXJQXGAAM-BUHFOSPRSA-N,-4.729,310.68881,-41.62475,551.66773,6.37141,-1720.74141,-0.13186,-0.03477,-1720.78842,-0.14454,-0.04422,2094.632528351,-1554.83809,-0.12141,-0.0443
23460,23621,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,AKPAVHKVQPKJAN-BUHFOSPRSA-N,-0.69,319.25499,-40.74227,566.12088,6.49003,-1776.03717,-0.12542,-0.0416,-1776.08804,-0.13657,-0.0459,2267.777106028,-3937.93749,-0.18644,-0.12352
23461,23622,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,AMEWPOKXDGZVOF-BUHFOSPRSA-N,-3.656,285.30291,-16.78407,515.70281,6.07625,-1741.69563,-0.14277,-0.06283,-1741.71315,-0.14024,-0.06093,1789.656238358,-1610.14215,-0.13068,-0.04091
23462,23623,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,AMKTVWXUOXDNRR-BUHFOSPRSA-N,-1.582,291.29491,-50.16566,521.80787,6.12636,-1820.00638,-0.13104,-0.05957,-1820.06179,-0.13698,-0.05775,2114.93713972,-1744.85423,-0.13346,-0.06662
23463,23624,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,AMNDRSULQRVAMJ-BUHFOSPRSA-N,-2.871,385.28377,-59.38416,664.45225,7.29701,-2386.24822,-0.1678,-0.1219,-2386.30678,-0.16695,-0.12454,3542.032746617,-3937.9347,-0.18483,-0.11992
23464,23625,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(cc4)C(=O)O,AOYVZKQSCIXMPT-BUHFOSPRSA-N,-3.394,404.74994,-70.59709,688.61641,7.49532,-2574.62768,-0.16958,-0.12842,-2574.69688,-0.16801,-0.12941,4106.348396379,-1886.63356,-0.12405,-0.04246
23465,23626,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,APHLFVURXLPJAK-BUHFOSPRSA-N,-3.804,384.31389,-64.47336,663.5922,7.28995,-2386.22979,-0.16367,-0.1129,-2386.2937,-0.15978,-0.11292,3520.128300802,-2197.83162,-0.15778,-0.10481
23466,23627,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,APIRSPQIDFNEKE-BUHFOSPRSA-N,-4.059,310.92949,-41.94991,551.61812,6.371,-1720.742,-0.12729,-0.03928,-1720.79138,-0.13958,-0.04619,2092.759470993,-1840.84782,-0.14741,-0.06409
23467,23628,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4F,APXOJEBLEQSNOX-BUHFOSPRSA-N,-6.197,283.32688,-23.77437,511.22899,6.03954,-1554.83992,-0.13269,-0.04701,-1554.86976,-0.14131,-0.05293,1680.568079424,-1669.69905,-0.12371,-0.0486
23468,23629,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AQOIMRKBUZQYKQ-BUHFOSPRSA-N,-0.721,359.65872,-53.12996,626.06693,6.98199,-2197.83719,-0.16065,-0.11864,-2197.89269,-0.15968,-0.12093,3073.763610043,-2197.8616,-0.16029,-0.12279
23469,23630,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,ARPJPQUODZRKJS-BUHFOSPRSA-N,-3.721,314.74023,-34.28727,559.23755,6.43354,-1821.0523,-0.14934,-0.09458,-1821.08562,-0.15048,-0.09967,2161.087783393,-2197.84639,-0.16947,-0.12022
23470,23631,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,ARSADWLHGRISKV-BUHFOSPRSA-N,-6.098,302.00913,-36.60755,538.06441,6.25977,-1665.44296,-0.13184,-0.03883,-1665.48552,-0.143,-0.04634,1951.14704744,-1720.74176,-0.13017,-0.03798
23471,23632,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,ARVPZASCPOFDNQ-BUHFOSPRSA-N,-4.48,296.91938,-51.3505,531.57144,6.20649,-1895.16449,-0.12367,-0.0504,-1895.22187,-0.1323,-0.05294,2248.605138008,-1939.99444,-0.15104,-0.06568
23472,23633,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ASXUKPCNWKPFPB-BUHFOSPRSA-N,-1.513,286.71103,-45.12384,517.33415,6.08964,-1744.85597,-0.12879,-0.05607,-1744.90701,-0.13331,-0.05328,1922.859965249,-1840.85007,-0.14813,-0.062
23473,23634,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,AVDHRAHMSKKIGO-BUHFOSPRSA-N,-3.914,286.13922,-46.71502,515.12052,6.07148,-1744.85349,-0.13364,-0.06236,-1744.90542,-0.13758,-0.058,1953.340873975,-1776.03974,-0.13279,-0.0375
23474,23635,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,AXSQKWUEUPNHPY-BUHFOSPRSA-N,-3.572,426.36793,-78.67369,720.73332,7.7589,-2763.01162,-0.17292,-0.13557,-2763.09012,-0.17138,-0.1362,4687.067155113,-2386.24104,-0.16642,-0.13042
23475,23636,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(N)c4N,AXURJFNZTHTCEC-BUHFOSPRSA-N,-3.842,319.85,-46.36901,564.87097,6.47977,-1776.04085,-0.12654,-0.03823,-1776.0956,-0.14012,-0.04495,2236.213931861,-2009.46331,-0.15512,-0.10246
23476,23637,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,AYGNEYLVRONNSH-BUHFOSPRSA-N,-6.138,284.82322,-27.88963,513.81224,6.06074,-1554.84201,-0.13899,-0.04645,-1554.87317,-0.14839,-0.05308,1669.051321996,-1895.15971,-0.12782,-0.06137
23477,23638,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,BAPWBLOKQXWWJH-BUHFOSPRSA-N,-1.524,298.02773,-14.23766,536.5651,6.24747,-1939.99905,-0.14983,-0.06574,-1940.01387,-0.14382,-0.06164,2091.314834972,-1820.00837,-0.11801,-0.0423
23478,23639,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,BBLHFCCGGAIPIK-BUHFOSPRSA-N,-4.089,275.73769,-32.91424,500.54173,5.95183,-1594.54716,-0.13336,-0.05795,-1594.58338,-0.13694,-0.05393,1658.979613234,-1840.85237,-0.14867,-0.06113
23479,23640,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,BBLKKKHWQXOQQO-BUHFOSPRSA-N,-3.956,336.02472,-38.41752,588.06879,6.67015,-2009.4612,-0.15374,-0.11318,-2009.49724,-0.1568,-0.1192,2641.195687388,-2691.08469,-0.15618,-0.09218
23480,23641,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BCOQBZCXFAFTIV-BUHFOSPRSA-N,-0.89,291.34516,-42.90006,522.76168,6.13419,-1820.00911,-0.1242,-0.05593,-1820.05664,-0.13227,-0.05307,2115.130676966,-5184.74336,-0.19614,-0.14091
23481,23642,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BCYAQEPTNYMJNH-BUHFOSPRSA-N,-2.639,320.63005,-43.86875,567.8333,6.50408,-1776.03831,-0.12569,-0.04074,-1776.09142,-0.13823,-0.04469,2248.896129151,-2197.83406,-0.16179,-0.1069
23482,23643,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,BEUALKFCDINGFD-BUHFOSPRSA-N,-3.774,281.22408,-39.28812,508.0601,6.01353,-1669.70242,-0.13029,-0.05458,-1669.74561,-0.13609,-0.0534,1806.862382018,-1741.69648,-0.1436,-0.05947
23483,23644,Oc1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,BGECHQBVBNLIBQ-BUHFOSPRSA-N,-3.715,303.01975,-39.13015,540.98605,6.28375,-1665.44171,-0.13432,-0.03987,-1665.48734,-0.14666,-0.04781,1949.129626391,-1741.6875,-0.1423,-0.0625
23484,23645,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BGLVWXFRRUSTJU-BUHFOSPRSA-N,-0.741,291.21135,-15.4122,525.45759,6.15631,-1840.84409,-0.14791,-0.06059,-1840.85993,-0.14379,-0.05426,1944.26718997,-5184.74915,-0.19956,-0.15886
23485,23646,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,BGUQEJPQGLMVOZ-BUHFOSPRSA-N,-5.939,310.24053,-14.19917,555.5723,6.40346,-2138.282,-0.15816,-0.07848,-2138.29764,-0.14744,-0.07041,2395.684493373,-1499.53926,-0.12599,-0.0444
23486,23647,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BHBTVRUTYGMLNF-BUHFOSPRSA-N,-2.78,338.79461,-46.95701,596.6149,6.74028,-2009.43848,-0.15105,-0.10574,-2009.48672,-0.14808,-0.10888,2575.602672257,-2386.22541,-0.17221,-0.12208
23487,23648,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,BJWPCPLKPNGNOV-BUHFOSPRSA-N,-3.82,285.07704,-16.12569,514.40161,6.06558,-1741.70161,-0.14466,-0.05898,-1741.7186,-0.14252,-0.05746,1800.49202603,-1821.04258,-0.14929,-0.09657
23488,23649,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,BKBGOQDTYAACGW-BUHFOSPRSA-N,-4.378,404.68906,-73.71074,691.96127,7.52277,-2574.61499,-0.16779,-0.12645,-2574.6904,-0.16453,-0.1267,4099.105615706,-2039.13973,-0.15372,-0.0745
23489,23650,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)S(=O)(=O)O,BMQSNCYCKRGNHF-BUHFOSPRSA-N,-2.88,276.28842,-30.81767,500.70976,5.95321,-1594.54798,-0.12497,-0.03988,-1594.58094,-0.13416,-0.04678,1679.469922914,-2009.45539,-0.15384,-0.11994
23490,23651,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,BNHHQVWCNKWUIT-BUHFOSPRSA-N,-4.786,335.95776,-43.05016,590.56144,6.6906,-2009.43712,-0.1537,-0.09979,-2009.48269,-0.15444,-0.10695,2617.254800119,-2197.84343,-0.15924,-0.12412
23491,23652,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BQBGRHRFCJHYPO-BUHFOSPRSA-N,-1.555,355.87698,-49.19026,615.38836,6.89435,-2197.84311,-0.15981,-0.12744,-2197.8935,-0.15989,-0.12884,3103.882594771,-1939.9869,-0.14982,-0.07245
23492,23653,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,BQEQAQWMAMFTAK-BUHFOSPRSA-N,-4.15,280.90939,-35.49001,507.20408,6.00651,-1669.70032,-0.13076,-0.05539,-1669.7394,-0.13633,-0.05364,1816.668216338,-1821.05134,-0.14676,-0.09225
23493,23654,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,BQEUWBUOIYTZAK-BUHFOSPRSA-N,-3.94,298.24604,-15.09587,537.55351,6.25558,-1939.99477,-0.14942,-0.06691,-1940.01026,-0.14291,-0.06056,2079.798912592,-2039.13531,-0.15482,-0.0749
23494,23655,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BRBHKTAZJVFCEX-BUHFOSPRSA-N,-1.583,436.55295,-51.14001,724.82611,7.79248,-3937.92461,-0.17629,-0.12483,-3937.98279,-0.16559,-0.11675,4987.416455531,-1741.70234,-0.14458,-0.05721
23495,23656,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)c(N)c4N,BRQDALQZRFTRSP-BUHFOSPRSA-N,-4.379,327.51914,-45.06574,577.4149,6.58271,-1831.3364,-0.12305,-0.04182,-1831.39238,-0.13524,-0.04729,2406.923600325,-1895.16151,-0.12144,-0.05463
23496,23657,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,BRSLIDRSIHZJFG-BUHFOSPRSA-N,-4.091,279.35232,-17.80041,507.69027,6.0105,-1642.54688,-0.13789,-0.06001,-1642.56586,-0.13653,-0.0592,1638.044657881,-2386.23739,-0.17333,-0.13796
23497,23658,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,BRSZAJQWTMRFIT-BUHFOSPRSA-N,-6.194,294.39409,-36.92259,530.51684,6.19783,-1610.14183,-0.11921,-0.04021,-1610.18484,-0.13075,-0.04602,1785.838228447,-2386.21815,-0.16375,-0.12254
23498,23659,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,BSNMZZRFXBLMKW-BUHFOSPRSA-N,-4.415,301.77188,-34.95012,540.92401,6.28324,-1665.44037,-0.12332,-0.03769,-1665.48307,-0.1358,-0.04649,1931.168718891,-4561.36102,-0.19148,-0.13948
23499,23660,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,BSYFDLVCZZPGQT-BUHFOSPRSA-N,-4.12,292.17877,-51.59063,524.16632,6.14571,-1820.00676,-0.12448,-0.05065,-1820.06424,-0.13304,-0.05287,2097.521517205,-1720.74131,-0.13191,-0.03479
23500,23661,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,BTJJOQHUKPBFSJ-BUHFOSPRSA-N,-4.225,303.86811,-39.7013,542.99213,6.30021,-1665.44213,-0.12981,-0.03699,-1665.48739,-0.14268,-0.04565,1930.396452909,-1776.03715,-0.12542,-0.04158
23501,23662,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,BUFLZJLMBVUSMJ-BUHFOSPRSA-N,-4.075,301.83292,-35.85531,540.57156,6.28035,-1665.43797,-0.12127,-0.04357,-1665.48186,-0.13337,-0.05198,1931.38449924,-1741.69569,-0.14276,-0.0628
23502,23663,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,BUJZTQGZWZIKQM-BUHFOSPRSA-N,-6.211,278.73794,-16.30118,506.91914,6.00417,-1642.54675,-0.13855,-0.05934,-1642.56373,-0.13849,-0.05919,1657.216471824,-1820.00648,-0.13105,-0.05957
23503,23664,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,BUOKXXKXVGUQCQ-BUHFOSPRSA-N,-6.169,340.96818,-49.03158,602.60792,6.78947,-2009.4414,-0.15572,-0.10855,-2009.49123,-0.15134,-0.10973,2523.68064439,-2386.24919,-0.16777,-0.12194
23504,23665,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4N,BYDIQCVCHFETBJ-BUHFOSPRSA-N,-3.85,284.66278,-15.08993,514.51022,6.06647,-1741.69539,-0.14365,-0.05665,-1741.71076,-0.14219,-0.05299,1808.951489068,-2574.62847,-0.16971,-0.12841
23505,23666,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,BYLQDZNCPFGSJD-BUHFOSPRSA-N,-3.768,328.58628,-48.66004,578.97924,6.59555,-1831.33741,-0.12672,-0.04093,-1831.39585,-0.13933,-0.04536,2414.019564055,-2386.23091,-0.16375,-0.11288
23506,23667,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,BZERUIZYBNJBGP-BUHFOSPRSA-N,-4.702,405.60241,-33.89398,697.47006,7.56798,-3937.90429,-0.17727,-0.14231,-3937.9421,-0.16592,-0.1374,5287.646365321,-1720.74192,-0.12728,-0.03928
23507,23668,Oc1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,CAVZKZPTGOGVTM-BUHFOSPRSA-N,-3.716,314.7537,-34.77649,558.88787,6.43067,-1821.05302,-0.14993,-0.0951,-1821.0871,-0.15073,-0.0984,2140.513398516,-1554.8399,-0.13267,-0.04702
23508,23669,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,CDXGUROVHFKHLK-BUHFOSPRSA-N,-3.718,293.49165,-30.5541,528.12991,6.17824,-1610.13872,-0.12737,-0.04489,-1610.17803,-0.13886,-0.05188,1803.731743729,-2197.83786,-0.16064,-0.11869
23509,23670,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,CEFWXQJOAVRJAK-BUHFOSPRSA-N,-5.892,285.53452,-30.72522,517.14939,6.08813,-1554.83711,-0.11882,-0.04313,-1554.8722,-0.12863,-0.05067,1640.290721006,-1821.05268,-0.14926,-0.09458
23510,23671,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,CEKVMUYHMYVRHF-BUHFOSPRSA-N,-2.723,291.84841,-16.65929,527.11801,6.16994,-1840.85799,-0.14978,-0.05998,-1840.87612,-0.14493,-0.05548,1931.201678735,-1665.4429,-0.13184,-0.03882
23511,23672,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CFGLACHXJWUVIH-BUHFOSPRSA-N,-0.809,381.83454,-59.56125,655.5798,7.2242,-2386.24096,-0.16442,-0.1217,-2386.29813,-0.16366,-0.12333,3576.951991168,-1895.16437,-0.12369,-0.0504
23512,23673,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,CFSYORVMMKBPMU-BUHFOSPRSA-N,-4.23,287.01778,-41.94476,518.04429,6.09547,-1744.85757,-0.12281,-0.0424,-1744.90398,-0.1313,-0.04916,1929.825915889,-1744.85604,-0.12879,-0.05604
23513,23674,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,CFVUIQXPYRLEQY-BUHFOSPRSA-N,-6.23,302.77097,-39.01632,541.58082,6.28863,-1665.44265,-0.13427,-0.03422,-1665.48657,-0.14704,-0.04506,1947.913693386,-1744.85364,-0.13367,-0.0624
23514,23675,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,CGEOSNYFVDXWQV-BUHFOSPRSA-N,-6.098,291.01201,-48.24958,521.92727,6.12734,-1820.00706,-0.1302,-0.06404,-1820.06064,-0.13431,-0.05794,2100.793178972,-2763.0121,-0.1729,-0.13564
23515,23676,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CGNCMRDPWMNNJM-BUHFOSPRSA-N,-0.806,298.22802,-16.05501,535.63335,6.23982,-1939.99493,-0.15012,-0.06761,-1940.0121,-0.14316,-0.06185,2076.081513082,-1776.04083,-0.12649,-0.03818
23516,23677,c1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,CHYJEDDJRATUTP-BUHFOSPRSA-N,-4.947,403.42369,-75.35862,689.52835,7.5028,-2574.60821,-0.16681,-0.11654,-2574.68464,-0.16168,-0.11621,4051.20670471,-1554.84195,-0.13899,-0.04645
23517,23678,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,CLGATODILHOZIU-BUHFOSPRSA-N,-3.86,296.69961,-54.12415,531.38105,6.20492,-1895.15698,-0.12559,-0.06313,-1895.2175,-0.13161,-0.05791,2258.207391397,-1939.99882,-0.14983,-0.06574
23518,23679,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,CMECAGUVDUFZFH-BUHFOSPRSA-N,-4.498,292.92329,-31.68356,524.64602,6.14965,-1610.14085,-0.14025,-0.0472,-1610.17725,-0.14996,-0.05327,1822.294132716,-1594.54722,-0.13336,-0.05794
23519,23680,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,CMVWFGJHQJKWBU-BUHFOSPRSA-N,-6.096,286.78188,-41.25871,516.45386,6.08242,-1744.85999,-0.12333,-0.03843,-1744.90462,-0.13381,-0.04679,1949.385767325,-2009.46199,-0.15382,-0.11309
23520,23681,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,COZQISBPYYTQAI-BUHFOSPRSA-N,-4.618,453.91946,-43.14314,751.77968,8.01369,-4561.34395,-0.1946,-0.14535,-4561.39205,-0.16946,-0.12734,5991.173914864,-1820.00923,-0.12433,-0.05604
23521,23682,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,CSIDKXNZLDWQKI-BUHFOSPRSA-N,-4.291,337.46994,-50.00786,595.68319,6.73264,-2009.43668,-0.16523,-0.11699,-2009.48728,-0.15565,-0.11757,2501.310851436,-1776.0383,-0.12568,-0.04075
23522,23683,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,CUHCZRXZHWOCEZ-BUHFOSPRSA-N,-6.254,429.80809,-43.24599,719.06286,7.74519,-3937.93806,-0.18223,-0.12519,-3937.98479,-0.16689,-0.11295,4881.420363544,-1669.70256,-0.13025,-0.05459
23523,23684,c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,CUJKZEOVRMUWOC-BUHFOSPRSA-N,-4.524,291.96334,-48.51817,525.21797,6.15434,-1820.00596,-0.12396,-0.05751,-1820.06061,-0.13034,-0.05357,2081.547889933,-1665.44175,-0.13429,-0.0399
23524,23685,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,CVYWIQCEQLOXRC-BUHFOSPRSA-N,-6.152,301.69524,-35.01073,537.99192,6.25918,-1665.4422,-0.13116,-0.03543,-1665.48518,-0.14318,-0.04432,1961.031911006,-1840.84422,-0.14793,-0.06058
23525,23686,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,CYCSPNXJTYSHMV-BUHFOSPRSA-N,-6.025,270.79054,-23.79981,491.96822,5.88147,-1519.39317,-0.12814,-0.04466,-1519.41836,-0.13501,-0.05108,1538.87453391,-2138.28197,-0.15818,-0.07848
23526,23687,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,CZVXOUSQNICMSN-BUHFOSPRSA-N,-3.611,304.1613,-14.28212,546.16673,6.32627,-2039.142,-0.155,-0.07109,-2039.15697,-0.14688,-0.06158,2242.103360002,-2009.43924,-0.15093,-0.1058
23527,23688,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,DAUHAMQWGIXAHS-BUHFOSPRSA-N,-3.864,332.15128,-39.80156,580.25623,6.60603,-2009.4434,-0.15303,-0.11988,-2009.48446,-0.15379,-0.12057,2622.521004157,-1741.70167,-0.1446,-0.05897
23528,23689,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,DBAVVOFIAZIRJQ-BUHFOSPRSA-N,-3.759,492.83077,-53.22041,811.39087,8.5029,-5184.7587,-0.20002,-0.14681,-5184.81822,-0.17796,-0.1288,7324.597925594,-2574.61578,-0.16791,-0.12647
23529,23690,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DBZTXIDEIINZDD-BUHFOSPRSA-N,-0.729,422.51193,-43.4841,719.4957,7.74874,-3937.91657,-0.18412,-0.1388,-3937.96528,-0.16486,-0.12647,4910.577382433,-1594.54814,-0.12493,-0.03987
23530,23691,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,DDTWPNWEKVPYSL-BUHFOSPRSA-N,-4.017,281.51847,-40.61668,509.38631,6.02442,-1669.6999,-0.13033,-0.05655,-1669.74541,-0.13439,-0.05494,1786.159302859,-2009.43789,-0.15373,-0.09979
23531,23692,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,DEEBWCWTBMXRRN-BUHFOSPRSA-N,-3.882,296.59585,-48.16365,531.39168,6.20501,-1895.16517,-0.12343,-0.05532,-1895.21858,-0.1321,-0.05311,2256.885656051,-2197.84382,-0.15979,-0.12742
23532,23693,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,DEKGGTGCYNOHOC-BUHFOSPRSA-N,-6.169,311.79604,-44.04481,554.59737,6.39545,-1720.74089,-0.13145,-0.03449,-1720.79037,-0.14489,-0.04456,2089.722321315,-1669.70038,-0.13075,-0.05536
23533,23694,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,DGLABFCGISZQOD-BUHFOSPRSA-N,-3.801,340.65434,-44.89426,600.55616,6.77263,-2009.45252,-0.15608,-0.09947,-2009.49599,-0.15423,-0.10132,2533.017860469,-1939.99455,-0.14942,-0.0669
23534,23695,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,DHFHMWJOZABLKP-BUHFOSPRSA-N,-3.875,311.95179,-43.90611,561.71887,6.4539,-1720.74101,-0.13083,-0.03743,-1720.79158,-0.14367,-0.04582,2089.837048354,-3937.92426,-0.17632,-0.12484
23535,23696,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,DHKLLEDLSYODKG-BUHFOSPRSA-N,-3.383,380.09417,-67.83203,656.89696,7.235,-2386.21509,-0.16766,-0.11912,-2386.28437,-0.15843,-0.11833,3477.682215837,-1831.33613,-0.12299,-0.04173
23536,23697,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DHLJVBXRCGHMAY-BUHFOSPRSA-N,-3.911,281.30176,-40.68711,507.67254,6.01035,-1669.69839,-0.12809,-0.05408,-1669.74313,-0.13384,-0.05327,1805.438534132,-1642.54685,-0.13785,-0.06002
23537,23698,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,DIOGUUMXUBLVQR-BUHFOSPRSA-N,-4.075,375.28649,-51.07153,641.75384,7.11073,-2386.24711,-0.1665,-0.13441,-2386.29626,-0.16629,-0.13498,3578.18721458,-1610.14172,-0.11922,-0.0402
23538,23699,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,DJJHKAFGCFUYBT-BUHFOSPRSA-N,-4.689,449.58417,-40.55541,750.79953,8.00564,-4561.32553,-0.18581,-0.14736,-4561.37136,-0.17221,-0.13938,6364.432673493,-1665.44036,-0.12333,-0.03767
23539,23700,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,DKVLRNIDSRHJIU-BUHFOSPRSA-N,-4.11,343.93,-29.31417,600.18377,6.76957,-2691.09129,-0.16117,-0.10601,-2691.12294,-0.14918,-0.10244,2956.993473771,-1820.00679,-0.12457,-0.0507
23540,23701,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,DLBLHJAFPMSPAI-BUHFOSPRSA-N,-4.603,301.83713,-35.97339,538.28044,6.26154,-1665.44204,-0.13712,-0.03593,-1665.48283,-0.14858,-0.04473,1958.855665274,-1665.44213,-0.12983,-0.037
23541,23702,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,DMSBAFCOHRUKAG-BUHFOSPRSA-N,-3.998,359.31088,-48.53208,622.25101,6.95067,-2197.84763,-0.16011,-0.11581,-2197.89609,-0.16215,-0.12167,3107.337360937,-1665.43799,-0.12126,-0.04357
23542,23703,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,DONXDAHUBVLXKL-BUHFOSPRSA-N,-3.613,283.86321,-26.3413,513.31591,6.05667,-1554.84218,-0.1294,-0.04578,-1554.8747,-0.139,-0.05284,1664.863570088,-1642.54679,-0.13854,-0.05933
23543,23704,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,DOUZTUQBPKPXBL-BUHFOSPRSA-N,-3.896,379.27845,-64.01261,651.18759,7.18815,-2386.21669,-0.1626,-0.12264,-2386.28299,-0.1613,-0.12474,3639.480099586,-2009.44212,-0.15566,-0.10853
23544,23705,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,DPDFZRKMTNGVOI-BUHFOSPRSA-N,-3.957,278.55261,-16.67778,504.97424,5.98821,-1642.54843,-0.14061,-0.05394,-1642.56614,-0.14039,-0.05261,1660.608765256,-1741.6955,-0.14364,-0.05661
23545,23706,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,DPLJHWZJLDIUKP-BUHFOSPRSA-N,-2.934,286.49003,-42.78199,516.1628,6.08003,-1744.85257,-0.12523,-0.0563,-1744.89954,-0.13278,-0.05358,1963.277355058,-1831.33718,-0.12672,-0.04093
23546,23707,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,DRCZACKEXRXUPW-BUHFOSPRSA-N,-3.802,303.00659,-37.88643,541.10321,6.28471,-1665.44169,-0.1349,-0.0404,-1665.48586,-0.14661,-0.04831,1948.251593948,-3937.90409,-0.1772,-0.14249
23547,23708,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,DRJYXKHSEJLQAL-BUHFOSPRSA-N,-4.825,298.32891,-17.4957,536.53714,6.24724,-1939.99147,-0.15042,-0.0684,-1940.01058,-0.14274,-0.06173,2063.515307742,-1821.05342,-0.14987,-0.09511
23548,23709,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,DSGHCLBFYXLIPT-BUHFOSPRSA-N,-6.182,302.35865,-37.75078,541.15257,6.28512,-1665.44281,-0.12608,-0.03799,-1665.48991,-0.13849,-0.04568,1953.720804339,-1610.1387,-0.12737,-0.04489
23549,23710,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,DSPPUMCJLXEHJY-BUHFOSPRSA-N,-4.518,297.39123,-13.64457,534.10346,6.22727,-1940.00042,-0.15279,-0.06335,-1940.01487,-0.14743,-0.0592,2109.406756853,-1554.83706,-0.11883,-0.04312
23550,23711,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,DSUMHBRCJKPHMN-BUHFOSPRSA-N,-4.484,285.63268,-31.04402,516.64112,6.08396,-1554.834,-0.11659,-0.04222,-1554.86902,-0.12603,-0.05033,1638.992359578,-1840.85794,-0.14983,-0.05998
23551,23712,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,DTRYDTNPBWEOMW-BUHFOSPRSA-N,-3.772,289.06305,-26.81902,519.34024,6.10611,-1632.63884,-0.13825,-0.08893,-1632.66691,-0.14012,-0.09709,1778.130791001,-2386.24207,-0.16436,-0.12175
23552,23713,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,DTYWCGACWNLUFF-BUHFOSPRSA-N,-3.86,358.69779,-43.52103,629.835,7.01291,-2691.08426,-0.16447,-0.08929,-2691.1333,-0.15169,-0.08238,2783.631598327,-1744.8576,-0.12281,-0.04238
23553,23714,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,DUXCYUUFISWVBD-BUHFOSPRSA-N,-4.475,286.94075,-47.6942,516.35325,6.08159,-1744.85075,-0.12533,-0.05155,-1744.90311,-0.13314,-0.05308,1954.38473587,-1665.44267,-0.13426,-0.03418
23554,23715,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,DWAHSFFBEWUNOL-BUHFOSPRSA-N,-3.988,294.63254,-35.24645,530.8743,6.20076,-1610.1357,-0.11419,-0.04116,-1610.17555,-0.12481,-0.05017,1771.547143985,-1820.00725,-0.13019,-0.06402
23555,23716,c1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,DWHLORKJLRNTKX-BUHFOSPRSA-N,-6.126,304.08043,-14.40488,544.64234,6.31376,-2039.1421,-0.15575,-0.07607,-2039.15773,-0.14736,-0.06999,2243.990486252,-1939.99465,-0.15015,-0.06763
23556,23717,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)c(F)c4,DWLKFUGFNWYKHU-BUHFOSPRSA-N,-5.94,401.53891,-65.78114,681.72759,7.43878,-2574.63318,-0.17007,-0.13522,-2574.69671,-0.16864,-0.13442,4082.919443221,-2574.60921,-0.16674,-0.11647
23557,23718,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,DYVPWBDPIQDYGL-BUHFOSPRSA-N,-4.672,291.27874,-14.82629,525.70634,6.15835,-1840.84152,-0.14631,-0.0641,-1840.85664,-0.14252,-0.05965,1947.524315278,-1895.15687,-0.12558,-0.06311
23558,23719,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,FABBWTJXXAPMSR-BUHFOSPRSA-N,-5.989,364.76709,-57.46741,638.17048,7.08132,-2197.83785,-0.1574,-0.11053,-2197.89616,-0.15195,-0.11125,2990.982527295,-1610.14084,-0.14024,-0.04721
23559,23720,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,FAQMNXJBDDHTJA-BUHFOSPRSA-N,-3.339,390.56017,-42.7147,672.74937,7.3651,-3314.51198,-0.17639,-0.11498,-3314.56014,-0.15684,-0.10418,3736.55627073,-1744.86003,-0.12318,-0.03836
23560,23721,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4O,FBTCJCZHQLHAMR-BUHFOSPRSA-N,-4.542,383.05645,-57.66542,661.42997,7.27221,-2386.24708,-0.16634,-0.12616,-2386.30436,-0.16643,-0.1286,3595.700859108,-4561.34366,-0.19463,-0.14531
23561,23722,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,FCSSYOGMGJMXTH-BUHFOSPRSA-N,-4.586,286.68795,-44.00728,516.66188,6.08413,-1744.85287,-0.12769,-0.05405,-1744.90198,-0.13384,-0.05477,1943.139610074,-2009.43724,-0.16524,-0.117
23562,23723,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,FFCWVKJKTKQWCL-BUHFOSPRSA-N,-4.061,424.31173,-80.90829,714.96961,7.71159,-2763.00676,-0.17205,-0.13042,-2763.08681,-0.16966,-0.13052,4664.449167286,-3937.9379,-0.18225,-0.12518
23563,23724,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,FFDYTSLEKMNICY-BUHFOSPRSA-N,-4.338,381.98471,-35.31674,660.44268,7.2641,-3314.51341,-0.17141,-0.12547,-3314.55159,-0.16159,-0.11915,4048.894246988,-1820.00603,-0.12397,-0.0575
23564,23725,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,FGIBWWHPSMDKMS-BUHFOSPRSA-N,-6.16,426.53659,-42.62528,726.40252,7.80542,-3937.93498,-0.18139,-0.13146,-3937.9808,-0.1688,-0.12233,5050.797118675,-1665.44222,-0.13112,-0.0354
23565,23726,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FGJSIHWDAXAUHM-BUHFOSPRSA-N,-1.284,285.88049,-18.57941,517.67876,6.09247,-1741.69765,-0.1435,-0.06405,-1741.71738,-0.1398,-0.06104,1771.092491122,-1519.39314,-0.12813,-0.04468
23566,23727,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)c(c4)N,FHEVKKCXUKAQMD-BUHFOSPRSA-N,-3.805,311.95264,-44.04758,553.3483,6.3852,-1720.74347,-0.1331,-0.03854,-1720.79526,-0.14612,-0.04739,2101.30583483,-2039.14206,-0.1551,-0.07115
23567,23728,c1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,FHSRJPPPJXWFML-BUHFOSPRSA-N,-5.794,382.35812,-33.64421,648.99006,7.17011,-3314.509,-0.17058,-0.12979,-3314.54664,-0.15989,-0.12295,4043.158640127,-2009.44391,-0.15305,-0.11986
23568,23729,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,FHYNHWPBNGRYLZ-BUHFOSPRSA-N,-4.233,297.6572,-16.1453,534.15354,6.22768,-1939.99041,-0.15058,-0.06413,-1940.00847,-0.14338,-0.05852,2080.690783037,-5184.75878,-0.20003,-0.1468
23569,23730,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,FJYRLPDLDRVIKU-BUHFOSPRSA-N,-4.087,466.17246,-55.41131,781.10854,8.25438,-4561.33488,-0.19211,-0.13643,-4561.39625,-0.17164,-0.12172,6031.263410094,-3937.91633,-0.18401,-0.13891
23570,23731,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,FKKLUCHCEKIIOL-BUHFOSPRSA-N,-3.698,355.62435,-44.89272,614.32809,6.88565,-2197.85429,-0.16036,-0.12669,-2197.8974,-0.16153,-0.12713,3089.928177798,-1669.69999,-0.13031,-0.05656
23571,23732,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,FMDGOTCXAPRTNP-BUHFOSPRSA-N,-4.087,291.76604,-29.97194,524.12882,6.14541,-1610.1424,-0.12849,-0.04316,-1610.17923,-0.13875,-0.04805,1810.236782734,-1895.16505,-0.12342,-0.05529
23572,23733,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,FNBORSVZVKFBMD-BUHFOSPRSA-N,-3.975,362.1549,-56.35835,632.70194,7.03644,-2197.82582,-0.16056,-0.11104,-2197.88666,-0.15631,-0.11141,3015.15747283,-1720.74085,-0.13146,-0.03452
23573,23734,c1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,FNYSFMJMAADEFD-BUHFOSPRSA-N,-5.814,287.34656,-45.13753,517.56327,6.09152,-1744.85547,-0.12108,-0.03975,-1744.90507,-0.13164,-0.04706,1943.365350678,-2009.45328,-0.15613,-0.09942
23574,23735,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,FOQWWHCZEFGGAF-BUHFOSPRSA-N,-4.754,397.4381,-46.30667,675.80696,7.3902,-3314.50269,-0.16798,-0.11061,-3314.5552,-0.1564,-0.10467,3873.135671311,-1720.74097,-0.13081,-0.03746
23575,23736,c1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,FQBCDGAPBBIKOL-BUHFOSPRSA-N,-5.93,302.72055,-39.58113,542.31208,6.29463,-1665.44501,-0.12465,-0.03816,-1665.49409,-0.1386,-0.04698,1939.805068495,-2386.21628,-0.16771,-0.11906
23576,23737,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(N)c4N,FQNZBJDPHSKVCB-BUHFOSPRSA-N,-3.798,338.38019,-48.0518,597.00282,6.74347,-2009.4296,-0.15853,-0.10044,-2009.4823,-0.15511,-0.10603,2547.808006008,-1669.69842,-0.12803,-0.05399
23577,23738,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FQTFWLGWCSNBJS-BUHFOSPRSA-N,-1.372,386.83071,-36.78663,659.50796,7.25643,-3314.51641,-0.17156,-0.1106,-3314.55663,-0.15745,-0.10436,3857.6455063,-2386.24822,-0.16645,-0.13438
23578,23739,O=C(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,FSESSUWDBPQJJH-BUHFOSPRSA-N,-4.507,291.15891,-15.79624,525.44319,6.15619,-1840.84304,-0.14725,-0.06139,-1840.86005,-0.14274,-0.0582,1942.764064408,-4561.32541,-0.18584,-0.14731
23579,23740,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,FSKHMRFXJVWNEK-BUHFOSPRSA-N,-4.226,300.82174,-29.74413,537.61873,6.25611,-1665.43656,-0.12837,-0.04752,-1665.47343,-0.1368,-0.05303,1964.106720132,-2691.09132,-0.16112,-0.10602
23580,23741,c1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,FUTMDRJEJQPZTP-BUHFOSPRSA-N,-4.627,291.81695,-28.4655,524.5679,6.14901,-1610.13954,-0.12643,-0.04522,-1610.17476,-0.13569,-0.05237,1804.519805047,-1665.44206,-0.13711,-0.03593
23581,23742,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,FUXBQPJLIDRHMF-BUHFOSPRSA-N,-6.204,336.14907,-45.70075,591.53236,6.69857,-2009.42692,-0.15491,-0.10031,-2009.47783,-0.15297,-0.10543,2598.663967448,-2197.84838,-0.1602,-0.1158
23582,23743,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,FVDLHIIYQFGXLU-BUHFOSPRSA-N,-3.661,283.62935,-25.54455,511.5923,6.04252,-1554.84362,-0.13543,-0.04313,-1554.87493,-0.14405,-0.04877,1680.280421788,-1554.8422,-0.1294,-0.0458
23583,23744,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,FWXRXYOIUITFHO-BUHFOSPRSA-N,-3.9,271.00462,-25.32432,493.77294,5.89628,-1519.39372,-0.13029,-0.04681,-1519.42112,-0.13552,-0.05141,1520.84933847,-2386.21763,-0.16253,-0.12248
23584,23745,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,FXNJBRSZQYSRKL-BUHFOSPRSA-N,-4.002,362.18123,-52.76937,631.49293,7.02652,-2197.84963,-0.15931,-0.11757,-2197.90183,-0.15753,-0.11944,3051.43078512,-1642.54843,-0.14062,-0.05392
23585,23746,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,FYZCLFXFLSTHPK-BUHFOSPRSA-N,-3.77,279.30583,-18.11709,507.23763,6.00678,-1642.54883,-0.13935,-0.06064,-1642.56802,-0.13807,-0.0593,1639.11766486,-1744.85271,-0.12523,-0.05626
23586,23747,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,GAEAKGVTSGEZAW-BUHFOSPRSA-N,-6.188,276.4975,-32.51793,501.83769,5.96247,-1594.54844,-0.12713,-0.04308,-1594.58376,-0.13471,-0.04907,1660.838371959,-1665.44173,-0.13492,-0.04039
23587,23748,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GCRZEMJECUDSAA-BUHFOSPRSA-N,-3.399,522.355,-48.28718,861.06186,8.91054,-5808.16485,-0.20344,-0.1589,-5808.21931,-0.18348,-0.14497,8842.259325655,-1939.99127,-0.15038,-0.06842
23588,23749,Oc1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,GDPFMTLNOZZTOH-BUHFOSPRSA-N,-3.716,546.33839,-48.02269,902.93015,9.25415,-6431.55542,-0.2069,-0.16196,-6431.60919,-0.18713,-0.14551,10328.769928505,-1665.44285,-0.12608,-0.03798
23589,23750,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,GFPHCKHSERCQPU-BUHFOSPRSA-N,-4.191,280.98279,-35.5012,507.32097,6.00747,-1669.69745,-0.12828,-0.05945,-1669.73666,-0.13359,-0.05395,1815.528178974,-1940.00016,-0.15276,-0.06335
23590,23751,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(O)c4O,GHGILVNOQBKIMV-BUHFOSPRSA-N,-4.005,358.66012,-57.42859,625.94424,6.98098,-2197.82071,-0.16888,-0.11925,-2197.88251,-0.15958,-0.11885,2989.757167983,-1554.83391,-0.11652,-0.0423
23591,23752,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GHIQQVFVRANECA-BUHFOSPRSA-N,-0.865,421.94726,-47.18381,712.79647,7.69376,-3937.91487,-0.1821,-0.13099,-3937.96919,-0.16321,-0.11782,4889.638018519,-1632.63893,-0.13826,-0.08892
23592,23753,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,GICJJNIYULJPIC-BUHFOSPRSA-N,-4.756,317.18677,-40.83342,567.18793,6.49878,-1821.04515,-0.15397,-0.08958,-1821.08675,-0.15064,-0.09395,2081.880956893,-2691.08431,-0.16453,-0.0893
23593,23754,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,GJCOEJLHEODPJQ-BUHFOSPRSA-N,-1.687,286.62536,-43.96827,516.7845,6.08513,-1744.85582,-0.1297,-0.05462,-1744.90482,-0.13601,-0.05362,1944.235151946,-1744.85083,-0.12532,-0.05158
23594,23755,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,GJCOMUXNWWOETD-BUHFOSPRSA-N,-3.705,286.3933,-42.63153,515.58563,6.07529,-1744.85538,-0.12764,-0.052,-1744.90214,-0.13546,-0.05321,1964.350389564,-1610.13553,-0.11419,-0.04116
23595,23756,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,GKIKLVHWEGLLGB-BUHFOSPRSA-N,-3.98,351.73795,-31.47213,605.64807,6.81442,-2691.09129,-0.15685,-0.09383,-2691.12553,-0.15327,-0.09112,2985.174100899,-2039.14208,-0.15573,-0.07606
23596,23757,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4O,GLBHGNWKPHINNE-BUHFOSPRSA-N,-4.854,472.89465,-55.14559,797.67498,8.39034,-4561.35332,-0.19161,-0.13909,-4561.41271,-0.17473,-0.12546,6046.472647354,-2574.63427,-0.17009,-0.13521
23597,23758,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,GLIWBSGBJKKWCU-BUHFOSPRSA-N,-6.235,304.39656,-15.52019,545.32957,6.3194,-2039.13552,-0.15388,-0.07534,-2039.15217,-0.14485,-0.06945,2229.42255605,-1840.84161,-0.14632,-0.06412
23598,23759,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,GMCSRGASXOXEFA-BUHFOSPRSA-N,-4.586,319.72849,-44.20754,566.27951,6.49133,-1776.03981,-0.13199,-0.04002,-1776.08982,-0.14384,-0.04647,2262.473274194,-2197.83843,-0.15742,-0.11055
23599,23760,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,GMNMOUAHLDFRCU-BUHFOSPRSA-N,-0.843,335.7204,-43.2614,588.71343,6.67544,-2009.43799,-0.15546,-0.11135,-2009.48369,-0.15705,-0.11802,2643.752187966,-3314.51201,-0.1764,-0.11502
23600,23761,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GPDCTLIQUFDNSC-BUHFOSPRSA-N,-1.623,292.76802,-29.65158,527.11055,6.16988,-1610.14158,-0.1252,-0.03954,-1610.17912,-0.13607,-0.0468,1794.373117062,-2386.24792,-0.16642,-0.12615
23601,23762,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,GPLKWMAHWFUABV-BUHFOSPRSA-N,-4.396,310.96097,-41.84543,551.67231,6.37145,-1720.74061,-0.13098,-0.03763,-1720.79081,-0.14354,-0.04608,2114.014878143,-1744.85292,-0.1277,-0.05406
23602,23763,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,GPOJEBKYIQRVIW-BUHFOSPRSA-N,-3.661,310.14065,-35.6663,551.29493,6.36835,-1720.73869,-0.12757,-0.04227,-1720.78239,-0.13768,-0.04507,2113.694714619,-2763.00724,-0.17206,-0.13018
23603,23764,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,GQAYMDQEHGIPNP-BUHFOSPRSA-N,-4.07,303.96184,-13.29216,546.03205,6.32516,-2039.14464,-0.15415,-0.06843,-2039.15878,-0.14638,-0.06285,2252.889443548,-3314.51346,-0.17146,-0.12545
23604,23765,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,GUMXNYBSKBPKOR-BUHFOSPRSA-N,-4.756,301.87233,-51.88938,539.31198,6.27001,-1970.31831,-0.12045,-0.05446,-1970.37667,-0.12926,-0.05288,2404.221025911,-3937.93476,-0.18135,-0.13144
23605,23766,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,GVDUDLCAWJBTIQ-BUHFOSPRSA-N,-4.074,397.54454,-47.34274,676.41097,7.39515,-3314.50429,-0.1698,-0.10791,-3314.55767,-0.15781,-0.09916,3865.432655771,-1741.69769,-0.1435,-0.06407
23606,23767,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,GVSIMFAGAOYVPG-BUHFOSPRSA-N,-3.858,444.76993,-57.00673,752.51852,8.01975,-3937.92973,-0.18143,-0.11818,-3937.99131,-0.16675,-0.1055,4796.109073162,-1720.74353,-0.13309,-0.03851
23607,23768,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,GVTRXRFOJWCLFK-BUHFOSPRSA-N,-4.473,306.43549,-54.7583,545.43394,6.32025,-2045.47036,-0.12365,-0.06176,-2045.53232,-0.13049,-0.0571,2575.553476093,-3314.50899,-0.17057,-0.12987
23608,23769,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,GWZAONXYGVDDNO-BUHFOSPRSA-N,-3.769,291.23102,-27.47671,525.87951,6.15977,-1632.6396,-0.13921,-0.08807,-1632.66743,-0.14002,-0.09675,1734.425482198,-1939.99006,-0.15059,-0.06413
23609,23770,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GXWYXHGWMWFMDZ-BUHFOSPRSA-N,-0.673,460.88003,-47.88808,775.2822,8.20657,-4561.35943,-0.19475,-0.14182,-4561.41198,-0.17266,-0.124,5997.283117618,-4561.33467,-0.19212,-0.13645
23610,23771,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,GXXFCCAYZGFXQW-BUHFOSPRSA-N,-2.477,297.91449,-14.97532,534.81857,6.23313,-1940.00155,-0.15194,-0.06657,-1940.01773,-0.14564,-0.06192,2090.133710444,-2197.85507,-0.1604,-0.12656
23611,23772,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,GYOWSWZTFHQJJE-BUHFOSPRSA-N,-3.954,310.7951,-43.19253,553.74819,6.38849,-1720.74213,-0.11978,-0.03973,-1720.79468,-0.13362,-0.04626,2081.75470961,-1610.14249,-0.12849,-0.04316
23612,23773,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,HAKITZNZLKQNNT-BUHFOSPRSA-N,-4.061,468.67124,-52.02062,780.20091,8.24693,-4561.3509,-0.18889,-0.13811,-4561.40832,-0.17371,-0.12586,6155.673723833,-2197.82653,-0.16056,-0.11103
23613,23774,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,HAPUJLLUYWDQMP-BUHFOSPRSA-N,-4.824,380.8416,-63.02069,655.65271,7.22479,-2386.23196,-0.16067,-0.11916,-2386.29552,-0.15956,-0.12089,3567.256072934,-1744.85548,-0.12102,-0.03978
23614,23775,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,HCEQVYJAPRMLAZ-BUHFOSPRSA-N,-3.544,383.09636,-63.99273,661.283,7.271,-2386.22356,-0.167,-0.12051,-2386.2916,-0.16501,-0.12296,3554.423698316,-3314.50267,-0.168,-0.11061
23615,23776,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,HCGUJJBQTMVKBY-BUHFOSPRSA-N,-5.861,291.76503,-48.1857,524.14123,6.14551,-1820.01156,-0.12621,-0.05314,-1820.06565,-0.13286,-0.05311,2085.122211941,-1665.44503,-0.12466,-0.03815
23616,23777,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,HCLDBVHXLWISJY-BUHFOSPRSA-N,-3.922,291.22846,-28.85104,525.66088,6.15798,-1632.64229,-0.14328,-0.07878,-1632.6719,-0.14377,-0.08751,1733.17516503,-2009.43011,-0.15849,-0.10047
23617,23778,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,HEDCPTZXCMTCPT-BUHFOSPRSA-N,-3.974,291.84463,-17.11871,526.91502,6.16827,-1840.84431,-0.14703,-0.06573,-1840.86232,-0.14191,-0.06142,1924.719419284,-3314.51645,-0.17165,-0.11057
23618,23779,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,HEGNNOZUGLFCBN-BUHFOSPRSA-N,-6.213,284.55082,-16.06,512.88342,6.05312,-1741.69514,-0.14355,-0.05895,-1741.71286,-0.14131,-0.05784,1804.161365977,-1840.84306,-0.14721,-0.06134
23619,23780,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,HEPFUTFLMJJXOB-BUHFOSPRSA-N,-4.004,339.90456,-21.70072,597.54209,6.74789,-2691.09411,-0.16105,-0.11181,-2691.11868,-0.15405,-0.10839,3046.518931332,-1665.43649,-0.12836,-0.04754
23620,23781,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,HEUAWTSFRDFHNK-BUHFOSPRSA-N,-6.074,310.89099,-37.41056,554.29322,6.39296,-1720.73758,-0.12382,-0.04116,-1720.78361,-0.13496,-0.04666,2094.376210705,-1610.13948,-0.12642,-0.04523
23621,23782,c1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,HFUCRBGOYGMEOU-BUHFOSPRSA-N,-4.631,428.83771,-52.05178,727.52457,7.81463,-3937.92471,-0.1816,-0.12138,-3937.98426,-0.16207,-0.10735,4845.140481147,-2009.42748,-0.15495,-0.10027
23622,23783,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,HGFVVLRPJXPLIG-BUHFOSPRSA-N,-4.779,382.06317,-63.45842,658.43352,7.24762,-2386.23029,-0.17407,-0.12751,-2386.2952,-0.16662,-0.12512,3498.485180408,-1554.84362,-0.13544,-0.04314
23623,23784,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)S(=O)(=O)O,HITSGIMMJVKDQO-BUHFOSPRSA-N,-2.893,316.30309,-12.31181,562.29996,6.45867,-2237.42634,-0.16179,-0.08334,-2237.43952,-0.14988,-0.07364,2569.103160715,-1519.39354,-0.13029,-0.04678
23624,23785,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,HITXQJLJTZHZMQ-BUHFOSPRSA-N,-3.937,283.21763,-27.22939,510.28556,6.0318,-1554.84224,-0.1263,-0.04611,-1554.87515,-0.13432,-0.04851,1674.714053054,-2197.85024,-0.15928,-0.1176
23625,23786,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,HJVUZSWCDXIGLM-BUHFOSPRSA-N,-4.347,443.48233,-61.91459,758.06419,8.06526,-3937.91263,-0.18012,-0.12066,-3937.9843,-0.15942,-0.10617,4765.032427569,-1642.54885,-0.1393,-0.06065
23626,23787,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,HLFNMWLXDLRDFT-BUHFOSPRSA-N,-6.089,286.36109,-42.14226,517.36938,6.08993,-1744.85656,-0.12886,-0.06038,-1744.90375,-0.13344,-0.05384,1931.37983535,-1594.54854,-0.12714,-0.04305
23627,23788,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HMWYFUVLOWSXHZ-BUHFOSPRSA-N,-3.444,457.14846,-45.75857,758.44506,8.06839,-4561.35404,-0.19149,-0.14383,-4561.40658,-0.17184,-0.12799,6116.256558449,-5808.16492,-0.20352,-0.15912
23628,23789,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,HNRPPBHQVYKBSK-BUHFOSPRSA-N,-5.984,277.95085,-15.96402,502.70242,5.96956,-1642.54796,-0.14065,-0.05214,-1642.56537,-0.14101,-0.05192,1672.513555607,-6431.55514,-0.20679,-0.16178
23629,23790,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,HNYROVPFXBDLCB-BUHFOSPRSA-N,-4.177,523.53172,-48.47264,859.61113,8.89864,-5808.16305,-0.20404,-0.15899,-5808.21899,-0.18368,-0.14381,8818.368649713,-1669.69755,-0.12827,-0.05939
23630,23791,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HNZDKGFWXWPRCQ-BUHFOSPRSA-N,-3.02,284.43074,-28.27676,514.40901,6.06564,-1554.83807,-0.12081,-0.04221,-1554.86922,-0.12904,-0.05046,1649.325866701,-2197.8213,-0.16888,-0.11925
23631,23792,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,HOADVUPIZXWTAN-BUHFOSPRSA-N,-3.502,290.72148,-46.41503,521.6652,6.12519,-1820.00754,-0.13007,-0.06749,-1820.05953,-0.1323,-0.05787,2086.026696902,-3937.91454,-0.18206,-0.13112
23632,23793,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,HPVFKRPJDRVLTR-BUHFOSPRSA-N,-3.956,419.2814,-43.00371,700.90226,7.59615,-3937.91628,-0.18119,-0.12894,-3937.96439,-0.16484,-0.11853,5043.389273172,-1821.04548,-0.15399,-0.08959
23633,23794,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HPZBIDBMYSMMSJ-BUHFOSPRSA-N,-3.016,297.82515,-15.20242,535.23672,6.23657,-1939.9904,-0.15059,-0.06744,-1940.00608,-0.14417,-0.06016,2085.388499873,-1744.85586,-0.12969,-0.05462
23634,23795,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,HSCFZZOVIOAHBZ-BUHFOSPRSA-N,-2.391,284.91635,-27.7044,514.5301,6.06663,-1554.83999,-0.13218,-0.04595,-1554.87236,-0.14136,-0.05175,1663.302866903,-1744.85549,-0.12763,-0.05198
23635,23796,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,HTSSZBMWXBSCRQ-BUHFOSPRSA-N,-1.546,297.4217,-13.56591,534.34208,6.22922,-1939.99881,-0.15135,-0.06569,-1940.01319,-0.14602,-0.06199,2108.338878801,-2691.09137,-0.15685,-0.09385
23636,23797,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,HTTMZWGGROAAOE-BUHFOSPRSA-N,-6.056,280.63317,-33.57075,506.88446,6.00388,-1669.70108,-0.12986,-0.06106,-1669.73826,-0.13366,-0.05378,1804.258902448,-4561.35307,-0.19162,-0.13906
23637,23798,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,HTUXRWGPFSRUJF-BUHFOSPRSA-N,-4.093,290.99325,-15.01611,524.12384,6.14536,-1840.84728,-0.14754,-0.06084,-1840.86364,-0.14361,-0.05838,1952.590831159,-2039.13554,-0.15388,-0.07534
23638,23799,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,HTVPDNOEIVYJDP-BUHFOSPRSA-N,-2.391,310.74814,-42.87823,551.536,6.37033,-1720.74138,-0.13159,-0.0342,-1720.79084,-0.14465,-0.04409,2104.135300202,-1776.0398,-0.13199,-0.04001
23639,23800,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4,HUBHDIAOOHOPHF-BUHFOSPRSA-N,-6.207,301.92612,-37.55027,537.25573,6.25314,-1665.44289,-0.13741,-0.04024,-1665.48729,-0.14886,-0.04737,1967.741137819,-2009.43861,-0.15543,-0.11135
23640,23801,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,HXPBZOCCCDQXRM-BUHFOSPRSA-N,-0.798,275.52002,-31.68738,498.59541,5.93586,-1594.54681,-0.13127,-0.05537,-1594.58084,-0.13634,-0.05354,1677.954761089,-1610.14162,-0.1252,-0.03954
23641,23802,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,HXVAGUUVNBASJU-BUHFOSPRSA-N,-4.109,451.44477,-46.49674,769.61592,8.16006,-4561.32223,-0.18805,-0.14976,-4561.3748,-0.17064,-0.13877,6213.68159857,-1720.74067,-0.13098,-0.03762
23642,23803,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,HZRRWNJFAQWAOS-BUHFOSPRSA-N,-4.168,415.26208,-35.94106,699.79749,7.58708,-3937.93944,-0.18298,-0.12594,-3937.98016,-0.16578,-0.11275,4983.650977498,-1720.73866,-0.12756,-0.04227
23643,23804,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,IACOZKHJYFQXDA-BUHFOSPRSA-N,-4.345,320.67998,-43.93372,581.69791,6.61786,-1776.03759,-0.13166,-0.03827,-1776.08872,-0.14351,-0.04545,2243.115755954,-2039.14461,-0.15417,-0.06842
23644,23805,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,IAJXTNXOQUTKPF-BUHFOSPRSA-N,-3.946,485.94157,-39.11066,788.36036,8.3139,-5184.75243,-0.19575,-0.14544,-5184.79446,-0.17482,-0.12957,7308.079110953,-1970.31822,-0.12045,-0.05441
23645,23806,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,IBHQIBGHWMHMAM-BUHFOSPRSA-N,-2.539,285.223,-17.31568,515.84858,6.07745,-1741.69633,-0.14343,-0.0635,-1741.71504,-0.1405,-0.06102,1787.796143803,-3314.50428,-0.1698,-0.1079
23646,23807,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,IDKKLQYWCFGDRP-BUHFOSPRSA-N,-4.021,357.90254,-46.64843,618.45121,6.91949,-2197.85539,-0.16181,-0.12583,-2197.89968,-0.16185,-0.1246,3036.97850882,-3937.92947,-0.18155,-0.11822
23647,23808,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,IGJYAZOELRLMMD-BUHFOSPRSA-N,-4.769,319.30187,-47.76132,566.75128,6.4952,-1776.0404,-0.12708,-0.0389,-1776.0955,-0.14085,-0.047,2236.478561013,-2045.47046,-0.12365,-0.06175
23648,23809,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,IGVOVMFIJWUMEK-BUHFOSPRSA-N,-2.634,429.26844,-48.83567,740.94616,7.92478,-3937.93262,-0.18426,-0.13428,-3937.98644,-0.1678,-0.12155,4902.157896511,-1632.63965,-0.13922,-0.08809
23649,23810,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,IHORZFHJTIWIDI-BUHFOSPRSA-N,-6.152,311.953,-42.73159,560.2494,6.44184,-1720.74106,-0.1314,-0.03782,-1720.79022,-0.14355,-0.04646,2088.605946014,-4561.35914,-0.19471,-0.14181
23650,23811,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,IIULXDOWBGNCHS-BUHFOSPRSA-N,-3.992,293.25969,-35.08762,526.83071,6.16758,-1610.14282,-0.12173,-0.04308,-1610.18464,-0.13222,-0.04762,1802.878693161,-1940.00123,-0.15188,-0.06658
23651,23812,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,IJCBGANIVZLPHL-BUHFOSPRSA-N,-4.199,292.63296,-30.13924,523.88502,6.1434,-1610.14282,-0.1315,-0.04046,-1610.1792,-0.14162,-0.04737,1812.196526928,-1720.7422,-0.11976,-0.03969
23652,23813,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,IJSJKDRSMCZYJR-BUHFOSPRSA-N,-4.508,338.50235,-44.09052,595.16733,6.7284,-2009.45169,-0.1548,-0.10115,-2009.49533,-0.15392,-0.10366,2589.603327294,-4561.35063,-0.18893,-0.13806
23653,23814,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,ILEOQODMDGATRV-BUHFOSPRSA-N,-4.683,361.66532,-53.74709,629.88318,7.01331,-2197.83804,-0.16166,-0.11566,-2197.89353,-0.16031,-0.11942,3037.700312421,-2386.23312,-0.16059,-0.11918
23654,23815,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)O,ILZPGPCSQBXFTH-BUHFOSPRSA-N,-4.866,354.37931,-38.88222,620.58311,6.93698,-2691.0774,-0.15789,-0.10681,-2691.12135,-0.14813,-0.10245,2945.904631149,-2386.2242,-0.16707,-0.1205
23655,23816,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,IMBREGUVXCTPFM-BUHFOSPRSA-N,-4.182,271.07546,-25.44757,493.0091,5.89001,-1519.39073,-0.12817,-0.05031,-1519.41821,-0.13336,-0.05447,1519.852960367,-1820.01163,-0.12626,-0.05316
23656,23817,c1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,INBOOPLNISAHPK-BUHFOSPRSA-N,-5.793,499.97719,-50.25168,846.94889,8.79472,-5184.77383,-0.19923,-0.14993,-5184.82966,-0.18024,-0.1339,7382.793708205,-1632.64238,-0.14326,-0.07877
23657,23818,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)O,IOKFLYUZYPQMOB-BUHFOSPRSA-N,-4.521,279.26432,-18.45212,507.4558,6.00857,-1642.55071,-0.14084,-0.0569,-1642.57011,-0.13963,-0.05611,1639.961468211,-1840.84439,-0.14705,-0.06575
23658,23819,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IPLRNQXOIJYNCS-BUHFOSPRSA-N,-0.741,292.55228,-29.89403,524.63312,6.14954,-1610.142,-0.13273,-0.03746,-1610.17886,-0.14322,-0.0451,1825.156829692,-1741.6951,-0.14354,-0.05893
23659,23820,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IRBYRSIESFTRKE-BUHFOSPRSA-N,-0.84,297.12269,-51.84788,531.85126,6.20878,-1895.16061,-0.12127,-0.0548,-1895.21881,-0.12994,-0.05278,2250.6553078,-2691.09426,-0.161,-0.11184
23660,23821,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,IRNCHXGJLMVPEE-BUHFOSPRSA-N,-4.343,284.50192,-14.32239,514.42759,6.06579,-1741.69953,-0.14398,-0.05687,-1741.71432,-0.14304,-0.05675,1819.597737355,-1720.73752,-0.12381,-0.04114
23661,23822,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,ISIRGBHDFATCRN-BUHFOSPRSA-N,-4.257,285.39887,-40.78772,513.2445,6.05608,-1744.85478,-0.13287,-0.06656,-1744.90062,-0.1348,-0.05792,1948.378192498,-3937.92434,-0.18159,-0.12138
23662,23823,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ITFLPUITCCWLRB-BUHFOSPRSA-N,-1.6,291.95829,-15.97077,526.57844,6.16551,-1840.85538,-0.14766,-0.0643,-1840.8723,-0.14311,-0.06039,1932.441475418,-2386.23115,-0.17401,-0.12752
23663,23824,O=C(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,ITMNTNFFWKQAMI-BUHFOSPRSA-N,-4.861,291.60014,-15.91506,526.54171,6.16521,-1840.84948,-0.1488,-0.06121,-1840.86627,-0.14431,-0.05759,1940.048981356,-2237.42635,-0.1618,-0.08317
23664,23825,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,ITVCTPXYTBJDAN-BUHFOSPRSA-N,-3.987,291.64473,-44.33615,523.86755,6.14326,-1820.00645,-0.12436,-0.05763,-1820.05648,-0.13072,-0.05438,2093.310937753,-1554.84218,-0.12634,-0.04615
23665,23826,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,IUNPFDLQAVLDLF-BUHFOSPRSA-N,-3.948,359.75621,-59.44358,627.79312,6.99616,-2197.81362,-0.161,-0.1046,-2197.87924,-0.15762,-0.10967,3034.072919021,-3937.91227,-0.18026,-0.12062
23666,23827,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4S(=O)(=O)O,IUNWMHIAXBQPSF-BUHFOSPRSA-N,-2.756,310.96114,-41.19654,550.73764,6.36378,-1720.742,-0.13501,-0.0397,-1720.78995,-0.14644,-0.04754,2105.494795208,-1744.85669,-0.1289,-0.06036
23667,23828,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,IUVMPODBYLEXGA-BUHFOSPRSA-N,-0.73,302.82647,-37.05457,549.25042,6.35157,-1665.44245,-0.1315,-0.03784,-1665.48481,-0.14351,-0.0459,1937.380163883,-4561.3537,-0.19169,-0.14375
23668,23829,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,IVYSWNDTAPXMIU-BUHFOSPRSA-N,-6.176,311.89376,-43.77766,553.79581,6.38888,-1720.74384,-0.1319,-0.03636,-1720.79455,-0.14568,-0.04535,2091.935454664,-1642.54797,-0.14066,-0.05214
23669,23830,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,IVZXBKOQGNNKHT-BUHFOSPRSA-N,-3.891,286.6364,-46.10688,515.98092,6.07854,-1744.8514,-0.12517,-0.05726,-1744.90216,-0.13125,-0.05343,1940.882545083,-5808.16297,-0.20402,-0.15901
23670,23831,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,IWQDXXNAELRXMA-BUHFOSPRSA-N,-4.451,361.75177,-54.70057,629.89415,7.0134,-2197.83968,-0.16415,-0.1183,-2197.89633,-0.16231,-0.12105,3035.42202639,-1554.83795,-0.1208,-0.04223
23671,23832,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,IYCWYWOCCULIDM-BUHFOSPRSA-N,-4.242,301.93539,-36.08407,537.53619,6.25544,-1665.44168,-0.13885,-0.03807,-1665.48336,-0.1496,-0.04682,1969.775947353,-1820.00775,-0.1301,-0.06751
23672,23833,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,IZCHRAHGWABHAM-BUHFOSPRSA-N,-4.071,428.36344,-46.75153,732.60211,7.8563,-3937.92867,-0.18303,-0.13832,-3937.98215,-0.16583,-0.12499,4909.497638643,-3937.91611,-0.18122,-0.12888
23673,23834,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,IZMYURUCWNOFFN-BUHFOSPRSA-N,-3.961,384.11223,-61.25391,660.40708,7.26381,-2386.24226,-0.16592,-0.11257,-2386.3005,-0.16406,-0.11261,3521.46882089,-1939.99025,-0.15058,-0.06745
23674,23835,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4F,IZNDGYVQBWEFIG-BUHFOSPRSA-N,-6.195,271.62661,-16.349,493.41719,5.89336,-1543.3935,-0.13599,-0.05022,-1543.4109,-0.13841,-0.05183,1535.537677316,-1554.83997,-0.13218,-0.04595
23675,23836,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,IZZOSLQLMLFPLW-BUHFOSPRSA-N,-3.599,354.9927,-35.07615,615.0326,6.89143,-2691.08482,-0.1624,-0.10232,-2691.12446,-0.1543,-0.09726,2954.376602579,-1939.99853,-0.15134,-0.06571
23676,23837,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,JAVWUPWPYNZKCY-BUHFOSPRSA-N,-2.539,281.47008,-40.53987,509.75845,6.02747,-1669.70283,-0.13232,-0.05713,-1669.74824,-0.13665,-0.05377,1787.391352998,-1669.70122,-0.12987,-0.06105
23677,23838,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,JBFNWRYFQZAUJH-BUHFOSPRSA-N,-1.617,292.06084,-44.89017,524.87397,6.15152,-1820.01295,-0.1202,-0.04263,-1820.06254,-0.13088,-0.04724,2091.611987199,-1840.84726,-0.14752,-0.06092
23678,23839,Oc1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,JBJWYEILZBYLEA-BUHFOSPRSA-N,-3.587,283.77731,-25.49143,510.9979,6.03764,-1554.84238,-0.14069,-0.04741,-1554.87095,-0.14927,-0.05316,1675.004246251,-1720.7414,-0.13158,-0.03419
23679,23840,c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,JCFRAFVRSKLKCS-BUHFOSPRSA-N,-4.801,311.93714,-43.8832,554.31378,6.39313,-1720.74073,-0.13298,-0.03518,-1720.79117,-0.14581,-0.04583,2102.824912727,-1665.44293,-0.13743,-0.04023
23680,23841,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,JCVXNWMWZXCARS-BUHFOSPRSA-N,-0.833,404.02053,-71.55609,686.59678,7.47874,-2574.62109,-0.16852,-0.11545,-2574.6903,-0.16614,-0.11487,4052.817099439,-1594.54693,-0.13128,-0.05536
23681,23842,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,JEYDFPAREFDBKI-BUHFOSPRSA-N,-6.182,290.93746,-14.64117,524.23731,6.1463,-1840.84805,-0.14879,-0.06047,-1840.86384,-0.14508,-0.05603,1957.759491631,-4561.322,-0.18806,-0.14962
23682,23843,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,JFAXJCHHGBVXKZ-BUHFOSPRSA-N,-4.095,310.69799,-40.19151,554.13296,6.39164,-1720.73945,-0.11984,-0.0383,-1720.78863,-0.13323,-0.04598,2072.322554733,-3937.93923,-0.18298,-0.12593
23683,23844,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,JGSZWMQSRKTZNG-BUHFOSPRSA-N,-0.765,447.47485,-44.98609,755.37945,8.04323,-4561.32074,-0.18538,-0.14751,-4561.37238,-0.17007,-0.13877,6342.528348182,-1776.0375,-0.13167,-0.03826
23684,23845,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,JGUJRFZKTHLXLB-BUHFOSPRSA-N,-3.805,397.67698,-47.14119,678.89587,7.41555,-3314.50325,-0.17039,-0.11792,-3314.55596,-0.15899,-0.10988,3827.090567094,-5184.75239,-0.19579,-0.14539
23685,23846,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(cc4)C(=O)O,JKGMMWUOXXWQIN-BUHFOSPRSA-N,-3.87,311.89658,-45.55069,554.55979,6.39515,-1720.74086,-0.13266,-0.03423,-1720.79294,-0.14659,-0.0454,2101.370784281,-1741.69635,-0.14341,-0.06351
23686,23847,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,JLTJMFPKLOCCHN-BUHFOSPRSA-N,-3.717,276.77486,-34.02414,503.32238,5.97465,-1594.54598,-0.12721,-0.04988,-1594.58349,-0.13314,-0.0545,1641.401774522,-2197.85621,-0.16186,-0.12593
23687,23848,O=C(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,JMGRPHIPKKTWPM-BUHFOSPRSA-N,-4.801,430.05918,-47.32417,719.95928,7.75254,-3937.9306,-0.18491,-0.12208,-3937.98523,-0.1668,-0.10863,4882.110044061,-1776.04037,-0.12706,-0.03887
23688,23849,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,JNQAWITVFBCEFH-BUHFOSPRSA-N,-6.188,397.04688,-50.72635,683.50659,7.45338,-3314.49549,-0.1677,-0.11157,-3314.55372,-0.15341,-0.10317,3831.581307947,-3937.93235,-0.18424,-0.13413
23689,23850,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,JNXHHWDHNZTNGE-BUHFOSPRSA-N,-5.944,310.38792,-42.2275,553.44113,6.38597,-1720.74127,-0.13087,-0.03905,-1720.78996,-0.14386,-0.0475,2091.852261377,-1720.74104,-0.13141,-0.03782
23690,23851,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,JOOFQPDPGPOJJJ-BUHFOSPRSA-N,-2.627,281.5261,-36.02732,508.57712,6.01778,-1669.70395,-0.12413,-0.03926,-1669.74273,-0.13397,-0.04681,1813.210425649,-1610.14279,-0.12174,-0.04306
23691,23852,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,JQAQJBRVRGHVNK-BUHFOSPRSA-N,-4.006,291.0567,-14.03175,524.73638,6.15039,-1840.84579,-0.14678,-0.0628,-1840.86031,-0.14344,-0.06127,1958.781108221,-1610.14286,-0.1315,-0.04046
23692,23853,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,JQEDAUXOKCOELQ-BUHFOSPRSA-N,-1.644,337.44655,-48.75557,595.41871,6.73047,-2009.43482,-0.1623,-0.11421,-2009.4837,-0.15313,-0.11627,2502.737051401,-2009.45253,-0.15481,-0.10115
23693,23854,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,JRRXCLMSCBQRJA-BUHFOSPRSA-N,-3.863,291.6058,-15.67111,526.31507,6.16335,-1840.8475,-0.14598,-0.06342,-1840.86431,-0.14145,-0.0601,1936.427723835,-2197.83849,-0.16166,-0.11569
23694,23855,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)c(F)c4F,JSVBYFIEYOJKAU-BUHFOSPRSA-N,-5.992,270.04109,-24.49085,490.39895,5.86859,-1519.39195,-0.13452,-0.05882,-1519.41827,-0.13724,-0.05392,1536.79515755,-2691.07737,-0.15795,-0.10682
23695,23856,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,JSZDAKKDZVCCNJ-BUHFOSPRSA-N,-4.684,401.39752,-70.07739,682.38203,7.44416,-2574.62017,-0.16837,-0.13424,-2574.69194,-0.16502,-0.13197,4073.041059835,-1519.39061,-0.12817,-0.05032
23696,23857,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JURJHBIFIOYUKX-BUHFOSPRSA-N,-1.627,285.5791,-17.26732,516.51685,6.08294,-1741.70257,-0.14382,-0.06319,-1741.72118,-0.14072,-0.05986,1782.942816497,-5184.77383,-0.19916,-0.14997
23697,23858,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,JVCCYOUAXDMJMB-BUHFOSPRSA-N,-3.972,350.86574,-34.38099,607.41753,6.82894,-2691.08418,-0.15701,-0.11041,-2691.12252,-0.15212,-0.10895,3013.64892711,-1642.55076,-0.14084,-0.05691
23698,23859,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,JWGWRERIOJSVDH-BUHFOSPRSA-N,-0.729,278.8983,-17.68829,505.93633,5.9961,-1642.5416,-0.13881,-0.06083,-1642.56024,-0.13795,-0.06039,1648.129577319,-1610.14201,-0.13275,-0.03745
23699,23860,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,KBHMJQHOFKVYLI-BUHFOSPRSA-N,-5.777,335.04522,-43.81473,587.10659,6.66225,-2009.445,-0.16111,-0.11429,-2009.48745,-0.15579,-0.1178,2563.310468846,-1895.16042,-0.12126,-0.05476
23700,23861,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KCCJLLZWYYBRMT-BUHFOSPRSA-N,-0.741,288.786,-22.83524,517.45333,6.09062,-1632.65014,-0.13951,-0.08664,-1632.67236,-0.14419,-0.09411,1786.562594921,-1741.69962,-0.14396,-0.05685
23701,23862,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,KEBXMYKDTKJCJW-BUHFOSPRSA-N,-4.554,310.97578,-42.46305,550.71469,6.36359,-1720.74195,-0.13446,-0.03861,-1720.79141,-0.14674,-0.04706,2106.927248598,-1744.85493,-0.1329,-0.06657
23702,23863,Oc1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,KEEHZGGJPHFSKN-BUHFOSPRSA-N,-3.786,293.69951,-32.12339,527.38348,6.17212,-1610.14218,-0.13287,-0.03966,-1610.17886,-0.14332,-0.04955,1799.857063805,-1840.85538,-0.14763,-0.06429
23703,23864,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KFBJNMOVOZTHBF-BUHFOSPRSA-N,-1.57,286.82674,-39.74266,516.93726,6.08639,-1744.85708,-0.121,-0.04318,-1744.90095,-0.13101,-0.04725,1952.848114388,-1840.84953,-0.14875,-0.06121
23704,23865,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,KFESSXLOOOGOAL-BUHFOSPRSA-N,-6.212,291.7121,-47.75712,523.92083,6.1437,-1820.00843,-0.12444,-0.05563,-1820.06097,-0.13262,-0.05362,2102.69258112,-1820.00652,-0.12435,-0.0576
23705,23866,c1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,KHEAJGPTDWEIGL-BUHFOSPRSA-N,-4.783,357.89718,-55.76476,623.04966,6.95723,-2197.81737,-0.15677,-0.11043,-2197.87723,-0.15269,-0.11292,3070.852635307,-2197.81407,-0.16097,-0.1046
23706,23867,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,KHTGHYXFURFPCI-BUHFOSPRSA-N,-6.075,280.76131,-36.67761,506.43892,6.00023,-1669.70292,-0.13039,-0.05466,-1669.74262,-0.13619,-0.05364,1811.89716086,-1720.74204,-0.13501,-0.03968
23707,23868,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,KHVXSHAMUZKXPV-BUHFOSPRSA-N,-4.329,354.28532,-38.90709,620.78891,6.93867,-2691.08153,-0.16156,-0.09509,-2691.12676,-0.15135,-0.08859,2870.838908342,-1665.4424,-0.13151,-0.03785
23708,23869,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,KJCOBGBPJBJPGS-BUHFOSPRSA-N,-5.956,312.00063,-45.17999,553.14221,6.38351,-1720.74343,-0.13281,-0.03716,-1720.79662,-0.14667,-0.04668,2103.102191548,-1720.7438,-0.13194,-0.03637
23709,23870,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,KJVIMYDVUAPHOF-BUHFOSPRSA-N,-4.072,274.67956,-21.04052,497.67081,5.92827,-1499.54161,-0.13895,-0.04791,-1499.56513,-0.14587,-0.05254,1541.743389693,-1744.85149,-0.12521,-0.0573
23710,23871,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,KKXRABSZWLQPRL-BUHFOSPRSA-N,-3.968,404.42203,-73.7073,693.47682,7.53521,-2574.61419,-0.16888,-0.12246,-2574.69146,-0.16506,-0.12291,4068.810265525,-2197.8402,-0.16427,-0.11829
23711,23872,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,KLKGCLBBBYFMFE-BUHFOSPRSA-N,-4.571,377.1382,-60.69387,645.4554,7.14111,-2386.22087,-0.16205,-0.12652,-2386.28347,-0.1591,-0.12323,3553.168794715,-1665.44173,-0.13885,-0.03806
23712,23873,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KLVRZPGDOUJVMX-BUHFOSPRSA-N,-0.828,285.75463,-44.67887,513.88673,6.06135,-1744.85097,-0.13168,-0.0647,-1744.89984,-0.13523,-0.05814,1957.169968856,-3937.92837,-0.18329,-0.13836
23713,23874,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KMEPMSKXRKRRRT-BUHFOSPRSA-N,-1.598,282.83016,-22.93809,511.13019,6.03873,-1554.84047,-0.13111,-0.04661,-1554.86898,-0.13947,-0.05285,1669.218345395,-2386.24331,-0.16585,-0.11256
23714,23875,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,KMOAWBDULVZLLX-BUHFOSPRSA-N,-3.838,294.88638,-35.15171,529.90254,6.19279,-1610.14061,-0.13309,-0.04422,-1610.18049,-0.14494,-0.05216,1793.818234189,-1543.39319,-0.13599,-0.05009
23715,23876,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KSQSENKWAFJQMH-BUHFOSPRSA-N,-0.851,291.66351,-47.69364,523.38051,6.13926,-1820.01123,-0.12677,-0.05131,-1820.0637,-0.13533,-0.05329,2103.544704328,-2691.08492,-0.16238,-0.10236
23716,23877,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,KSSXDQHBGJKGTK-BUHFOSPRSA-N,-6.168,274.26386,-21.86839,497.39947,5.92604,-1499.54035,-0.1288,-0.04711,-1499.56554,-0.13504,-0.0511,1536.539696856,-1669.70291,-0.1323,-0.05708
23717,23878,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,KTNMCWPZETVHDE-BUHFOSPRSA-N,-4.292,320.05958,-48.7548,564.61088,6.47763,-1776.04051,-0.12771,-0.03929,-1776.09742,-0.14057,-0.04649,2249.701139547,-1820.01298,-0.12023,-0.04264
23718,23879,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)c(c4)N,KTSFPBSLQBBKDQ-BUHFOSPRSA-N,-3.801,381.47274,-65.94165,655.49918,7.22353,-2386.21929,-0.16623,-0.1254,-2386.2868,-0.16362,-0.12612,3575.76332718,-1554.84225,-0.14068,-0.04742
23719,23880,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KTSKPAMZOLKDKZ-BUHFOSPRSA-N,-1.574,280.42868,-39.01999,505.43106,5.99196,-1669.69785,-0.13472,-0.06317,-1669.74055,-0.13793,-0.05817,1821.507775158,-1720.7408,-0.13299,-0.03516
23720,23881,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,KUEUNGBUTYSFAY-BUHFOSPRSA-N,-4.073,293.89904,-32.8607,527.91936,6.17651,-1610.14328,-0.13482,-0.0402,-1610.181,-0.14639,-0.04786,1798.960504607,-2574.62213,-0.16847,-0.11545
23721,23882,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,KUPDWOQAELJQHH-BUHFOSPRSA-N,-4.17,424.86875,-78.57203,717.39711,7.73152,-2763.01622,-0.17246,-0.13422,-2763.09453,-0.17244,-0.13598,4691.194081055,-1840.84807,-0.14873,-0.06043
23722,23883,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,KYJDVGQOIUZION-BUHFOSPRSA-N,-4.168,275.44473,-23.79849,500.30989,5.94993,-1499.53631,-0.12364,-0.04562,-1499.56242,-0.13065,-0.05085,1519.193279937,-1720.7394,-0.11981,-0.03826
23723,23884,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,KYUWICRCXDUYJP-BUHFOSPRSA-N,-4.673,386.72691,-36.20795,659.14375,7.25344,-3314.51412,-0.17248,-0.11925,-3314.55427,-0.15792,-0.10919,3837.12465618,-4561.32051,-0.18529,-0.14745
23724,23885,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,KYXYHWLPJQXKNO-BUHFOSPRSA-N,-4.151,278.22873,-16.42644,503.61722,5.97707,-1642.54041,-0.13889,-0.05633,-1642.55807,-0.1387,-0.05732,1664.308002282,-3314.5032,-0.17044,-0.11798
23725,23886,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,LACVUAOSUDKGNF-BUHFOSPRSA-N,-2.694,364.23632,-50.96402,634.01195,7.04719,-2197.86334,-0.16318,-0.10933,-2197.91095,-0.16204,-0.10971,3007.72189972,-1720.74081,-0.13266,-0.03422
23726,23887,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4,LATXPCBLBYLODB-BUHFOSPRSA-N,-4.858,479.70055,-45.82862,807.67586,8.47241,-5184.74668,-0.19683,-0.15514,-5184.79871,-0.17704,-0.14105,7486.864449217,-1594.54603,-0.12722,-0.04987
23727,23888,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,LBHPHVJQZWXBLL-BUHFOSPRSA-N,-0.922,328.75811,-49.18733,597.09685,6.74424,-1831.33872,-0.1312,-0.03948,-1831.39402,-0.14383,-0.04502,2411.585089483,-3937.9304,-0.18493,-0.12209
23728,23889,c1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,LEGFITYDGLNEJW-BUHFOSPRSA-N,-5.798,278.65178,-16.89549,505.47065,5.99228,-1642.54743,-0.13926,-0.06009,-1642.56565,-0.13877,-0.05931,1655.284971046,-3314.49539,-0.16769,-0.11159
23729,23890,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,LEVCMKGBIQDEAF-BUHFOSPRSA-N,-4.149,456.73984,-39.45603,758.88089,8.07196,-4561.35921,-0.19142,-0.143,-4561.40333,-0.17306,-0.12878,6135.677592896,-1720.74127,-0.13089,-0.03906
23730,23891,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,LFJWUXVQPZBCIN-BUHFOSPRSA-N,-3.654,281.15628,-38.71926,507.02251,6.00502,-1669.69918,-0.12849,-0.05288,-1669.74083,-0.13571,-0.0535,1823.809267473,-1669.70405,-0.12414,-0.03924
23731,23892,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,LGPCYMRZKISCEU-BUHFOSPRSA-N,-5.999,310.14475,-12.79116,554.34904,6.39342,-2138.28541,-0.15798,-0.07777,-2138.29909,-0.14814,-0.0707,2409.725042415,-1840.84582,-0.14672,-0.06281
23732,23893,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,LGYQJXLEIBCEQW-BUHFOSPRSA-N,-3.965,361.2742,-58.33521,631.15521,7.02375,-2197.83291,-0.16703,-0.11795,-2197.89184,-0.15652,-0.11758,2965.217519579,-2009.43543,-0.16232,-0.11426
23733,23894,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,LHJNWYYWVNGJKL-BUHFOSPRSA-N,-6.205,284.42213,-14.8727,513.51593,6.05831,-1741.70014,-0.14459,-0.05746,-1741.71614,-0.14329,-0.05686,1817.551727013,-1840.84749,-0.146,-0.06342
23734,23895,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,LIIWETJEOMXKMZ-BUHFOSPRSA-N,-6.194,301.88357,-36.35118,537.03011,6.25128,-1665.44291,-0.138,-0.04148,-1665.48585,-0.1486,-0.04811,1966.646193555,-1519.39175,-0.13461,-0.05884
23735,23896,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,LIWDBFPWMZPSJT-BUHFOSPRSA-N,-3.718,418.34234,-36.1715,702.3778,7.60826,-3937.94248,-0.18517,-0.12776,-3937.98277,-0.16433,-0.11149,4861.051947424,-2574.62136,-0.16825,-0.13429
23736,23897,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(cc4)C(=O)O,LJDJTQWATHWVRL-BUHFOSPRSA-N,-4.086,302.93049,-37.54937,541.02886,6.2841,-1665.44211,-0.13402,-0.03958,-1665.48512,-0.14638,-0.04763,1939.079290344,-1741.70253,-0.14381,-0.06317
23737,23898,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4,LJQOCMXGLSCQLT-BUHFOSPRSA-N,-4.071,358.04017,-50.37198,620.21187,6.93394,-2197.84406,-0.16117,-0.12801,-2197.89459,-0.16029,-0.12878,3043.12193632,-2691.08417,-0.15701,-0.11044
23738,23899,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,LKLZWPOFZWGWAE-BUHFOSPRSA-N,-4.082,297.77214,-15.5513,535.12405,6.23564,-1939.98937,-0.14983,-0.06864,-1940.00619,-0.14309,-0.06073,2083.524189632,-1642.54165,-0.13891,-0.06074
23739,23900,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,LKSQQQXAWRUNTJ-BUHFOSPRSA-N,-4.069,302.87625,-38.60613,540.18563,6.27718,-1665.44303,-0.13311,-0.03779,-1665.4872,-0.1452,-0.04655,1946.628061649,-2009.44562,-0.16115,-0.11438
23740,23901,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,LMARQWWFUATUEO-BUHFOSPRSA-N,-3.942,464.42122,-59.16704,776.28065,8.21476,-4561.32792,-0.19075,-0.13474,-4561.39512,-0.16737,-0.11772,5992.631142488,-1632.65024,-0.1395,-0.08665
23741,23902,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,LOEVUAJUGCWEKO-BUHFOSPRSA-N,-4.207,291.73315,-17.24017,526.03627,6.16106,-1840.84444,-0.14775,-0.06205,-1840.86306,-0.14243,-0.05804,1927.10391795,-1720.74195,-0.13446,-0.0386
23742,23903,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,LOWIIUPKFUECHA-BUHFOSPRSA-N,-3.948,281.08942,-38.44227,508.93071,6.02068,-1669.7002,-0.1304,-0.06106,-1669.74258,-0.13432,-0.05416,1791.279023578,-1610.1422,-0.13286,-0.03967
23743,23904,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,LPJVCQGLMMGOPM-BUHFOSPRSA-N,-1.577,275.35501,-29.97415,498.562,5.93558,-1594.54473,-0.13139,-0.06175,-1594.57721,-0.13456,-0.05413,1666.706551675,-1744.85716,-0.12101,-0.04319
23744,23905,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,LPRZAEZSWJVDMR-BUHFOSPRSA-N,-3.909,298.43993,-16.8674,538.37728,6.26234,-1939.99061,-0.14968,-0.06857,-1940.00841,-0.14225,-0.06162,2065.18966826,-1820.00851,-0.12442,-0.0556
23745,23906,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,LPULESUWHPIQGZ-BUHFOSPRSA-N,-5.557,308.12553,-22.34917,542.81726,6.29878,-2067.66528,-0.14815,-0.08599,-2067.69053,-0.14747,-0.0871,2153.558432638,-2197.81813,-0.1568,-0.11037
23746,23907,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LQGGABSIDFCTPR-BUHFOSPRSA-N,-2.689,383.47409,-35.33878,647.09524,7.15456,-3314.51326,-0.17219,-0.11248,-3314.55358,-0.15998,-0.1052,3960.068167501,-1669.70297,-0.13037,-0.05464
23747,23908,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,LRDRCPBLIRYKEH-BUHFOSPRSA-N,-4.421,319.73878,-43.33553,566.50505,6.49318,-1776.0394,-0.12285,-0.04075,-1776.09313,-0.13515,-0.04655,2250.517874875,-2691.08154,-0.16147,-0.09509
23748,23909,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,LSLKMCQKSWSUHA-BUHFOSPRSA-N,-3.792,298.19083,-16.14572,538.11757,6.26021,-1939.99659,-0.15152,-0.06838,-1940.01379,-0.14453,-0.06216,2077.227144993,-1720.74343,-0.13281,-0.03714
23749,23910,c1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,LSUIBVUXTYOPBE-BUHFOSPRSA-N,-4.819,402.52417,-68.98444,683.58559,7.45403,-2574.62635,-0.16824,-0.13062,-2574.69428,-0.16756,-0.13201,4164.706777368,-1499.54161,-0.13898,-0.04792
23750,23911,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,LVFWLSLDFDFNKR-BUHFOSPRSA-N,-4.094,291.88964,-16.36764,528.18347,6.17868,-1840.84155,-0.14552,-0.06528,-1840.85878,-0.14048,-0.06,1927.591712267,-2574.61506,-0.1689,-0.12254
23751,23912,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,LVLPDSCWKQJDKA-BUHFOSPRSA-N,-3.398,296.23934,-52.14188,530.58268,6.19837,-1895.16341,-0.12928,-0.0632,-1895.22195,-0.1341,-0.05774,2246.510374101,-2386.22181,-0.16202,-0.12654
23752,23913,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,LWFNYISYWZASHC-BUHFOSPRSA-N,-5.792,297.63141,-14.4089,534.17541,6.22786,-1939.99456,-0.15092,-0.06767,-1940.00963,-0.14509,-0.06081,2097.08514505,-1744.85115,-0.13173,-0.06473
23753,23914,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,LYRBEPXWCKPWNB-BUHFOSPRSA-N,-4.051,310.35168,-13.70126,555.07778,6.3994,-2138.28116,-0.1575,-0.07805,-2138.29557,-0.14721,-0.07045,2397.518940333,-1554.84043,-0.13112,-0.04663
23754,23915,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LZBFWXZREGNQLC-BUHFOSPRSA-N,-0.674,285.1119,-15.84734,515.04621,6.07087,-1741.69975,-0.14316,-0.06199,-1741.71658,-0.14103,-0.0598,1799.503932636,-1610.1406,-0.1331,-0.04423
23755,23916,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LZFWJMRHJKTLTE-BUHFOSPRSA-N,-2.699,360.54359,-55.15779,627.36387,6.99263,-2197.83173,-0.1592,-0.10417,-2197.88609,-0.15649,-0.10694,3024.765495303,-1820.01127,-0.12678,-0.05131
23756,23917,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,LZIAMNSAUAQAGA-BUHFOSPRSA-N,-4.099,401.71509,-50.39595,689.76753,7.50477,-3314.507,-0.1736,-0.11048,-3314.56291,-0.15956,-0.09941,3750.371029006,-1499.54019,-0.1288,-0.04709
23757,23918,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4,MAUUKDZXITWNHN-BUHFOSPRSA-N,-4.609,291.67037,-16.31626,524.95123,6.15215,-1840.84854,-0.14738,-0.06557,-1840.8659,-0.14278,-0.06163,1935.068405086,-1776.04048,-0.1277,-0.03923
23758,23919,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,MAVUORNTPJQNLC-BUHFOSPRSA-N,-1.68,271.70999,-15.73128,493.74553,5.89606,-1543.39273,-0.13535,-0.05042,-1543.40888,-0.13814,-0.05191,1537.189156113,-2386.21982,-0.16619,-0.1253
23759,23920,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,MBJIRMZJBJOVDF-BUHFOSPRSA-N,-2.641,390.46364,-42.45438,673.17154,7.36857,-3314.51072,-0.17464,-0.1135,-3314.55805,-0.15502,-0.10341,3741.665028003,-1669.69797,-0.13471,-0.06315
23760,23921,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4,MDGBCCOLLUHDKE-BUHFOSPRSA-N,-4.072,301.28786,-34.0952,538.1168,6.2602,-1665.44115,-0.12742,-0.03891,-1665.48395,-0.13885,-0.0464,1958.704031282,-1610.14319,-0.13481,-0.04021
23761,23922,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(O)c4O,MFZOKMRDXFYPKT-BUHFOSPRSA-N,-4.308,310.91881,-42.62923,551.79356,6.37244,-1720.74072,-0.13135,-0.03636,-1720.79216,-0.14456,-0.04554,2114.883523341,-2763.01664,-0.17245,-0.1342
23762,23923,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,MGZFMHIAVNQQRP-BUHFOSPRSA-N,-5.792,296.81596,-48.76307,532.08386,6.21069,-1895.16263,-0.12299,-0.05707,-1895.21794,-0.12973,-0.05303,2235.468547721,-1499.5362,-0.12363,-0.0456
23763,23924,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,MMBGLGIDSJPCLX-BUHFOSPRSA-N,-4.762,320.01883,-47.82866,564.66229,6.47805,-1776.03977,-0.13467,-0.03639,-1776.09545,-0.1479,-0.04638,2265.1014147,-3314.51418,-0.17239,-0.11932
23764,23925,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,MNQUBGQDAAHXHS-BUHFOSPRSA-N,-6.17,334.36646,-41.94596,584.37763,6.63985,-2009.44595,-0.15713,-0.12288,-2009.48848,-0.15649,-0.12175,2563.090835499,-1642.54038,-0.13891,-0.05633
23765,23926,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,MNVGKOYAGLICEY-BUHFOSPRSA-N,-4.852,297.68132,-15.79309,536.09226,6.24359,-1939.99127,-0.15126,-0.06477,-1940.00823,-0.14457,-0.05839,2085.08506697,-2197.86402,-0.16324,-0.10931
23766,23927,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,MOCCYMWATPLCLT-BUHFOSPRSA-N,-3.399,291.62969,-15.65917,527.21178,6.17071,-1840.84766,-0.14742,-0.06483,-1840.8643,-0.14281,-0.06025,1939.145199737,-5184.74673,-0.19673,-0.15508
23767,23928,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,MQCKFFJBKOERBY-BUHFOSPRSA-N,-6.089,425.21093,-46.47205,722.8244,7.77606,-3937.92983,-0.18025,-0.13079,-3937.98174,-0.16617,-0.12064,5024.831579233,-1831.33845,-0.13119,-0.03946
23768,23929,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MQGGXPYNJMSDCH-BUHFOSPRSA-N,-2.743,310.13183,-39.20469,551.08987,6.36667,-1720.7402,-0.12417,-0.03973,-1720.78924,-0.13656,-0.0466,2101.925927372,-1642.54743,-0.13929,-0.06011
23769,23930,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,MRBQYVUUAAGHOG-BUHFOSPRSA-N,-5.821,318.81341,-39.69066,564.54077,6.47706,-1776.03751,-0.12466,-0.04196,-1776.08674,-0.13578,-0.04751,2255.902351701,-4561.35896,-0.19146,-0.14306
23770,23931,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,MSVSYQQVEYHCOJ-BUHFOSPRSA-N,-4.729,286.03372,-46.27771,513.76502,6.06035,-1744.85037,-0.13196,-0.06047,-1744.90075,-0.1371,-0.05784,1971.412146245,-1669.69934,-0.12848,-0.0529
23771,23932,c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,MTGYKBAPMLVQDK-BUHFOSPRSA-N,-4.785,281.43883,-40.10491,508.27307,6.01528,-1669.69664,-0.12852,-0.05497,-1669.74065,-0.13398,-0.05478,1803.091359842,-2138.2854,-0.158,-0.07781
23772,23933,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(N)c4N,MVZNHLHTKTUHEQ-BUHFOSPRSA-N,-4.071,465.82579,-49.65402,770.46172,8.16701,-4561.33943,-0.19169,-0.14257,-4561.39324,-0.1723,-0.12881,6025.741500823,-2197.83371,-0.16712,-0.11801
23773,23934,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,MWJKPPFJKZPCSY-BUHFOSPRSA-N,-4.243,402.82003,-63.8548,685.12965,7.4667,-2574.63888,-0.17146,-0.13771,-2574.70243,-0.17074,-0.13748,4106.628803363,-1741.70018,-0.14456,-0.05746
23774,23935,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,MWUPDMOXOLGEOS-BUHFOSPRSA-N,-3.989,290.82598,-14.30668,522.88394,6.13519,-1840.83287,-0.14655,-0.06986,-1840.84792,-0.14276,-0.06884,1960.724493263,-1665.44296,-0.13802,-0.04144
23775,23936,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,MXUQLPXJZIUYME-BUHFOSPRSA-N,-3.726,354.84365,-36.2651,615.51974,6.89543,-2691.08685,-0.1626,-0.09552,-2691.12821,-0.15369,-0.08922,2892.907018674,-3937.94221,-0.18512,-0.12782
23776,23937,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,MYFHWPCLMHJHMZ-BUHFOSPRSA-N,-4.148,425.75322,-41.13556,706.96556,7.64591,-3937.93526,-0.17937,-0.12576,-3937.98084,-0.16623,-0.11554,4980.585177281,-1665.44203,-0.13402,-0.03956
23777,23938,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,MZJFNXANORZZHX-BUHFOSPRSA-N,-4.289,311.94441,-44.13657,553.56827,6.38701,-1720.7415,-0.12605,-0.03861,-1720.79319,-0.13903,-0.04606,2086.427467752,-2197.84471,-0.16117,-0.128
23778,23939,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,MZWWBPKAXSECNM-BUHFOSPRSA-N,-2.939,419.00496,-36.93343,705.91453,7.63728,-3937.92155,-0.17965,-0.13458,-3937.96124,-0.16554,-0.12678,5033.691042608,-1939.9891,-0.14986,-0.06863
23779,23940,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,NAEWQUCSVVPUPP-BUHFOSPRSA-N,-4.094,405.187,-69.52352,690.95733,7.51453,-2574.62696,-0.17018,-0.12413,-2574.69616,-0.16867,-0.12584,4077.871858704,-1665.44305,-0.13313,-0.03779
23780,23941,c1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,NBVNLJJPRMKOSC-BUHFOSPRSA-N,-4.865,286.2273,-47.17758,515.9081,6.07794,-1744.85666,-0.13538,-0.0642,-1744.91024,-0.13794,-0.058,1935.498813204,-4561.32771,-0.19077,-0.13482
23781,23942,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NCIPHZFQAMLUDK-BUHFOSPRSA-N,-3.397,292.07556,-15.16983,527.29787,6.17141,-1840.85285,-0.14553,-0.06329,-1840.86832,-0.1413,-0.06047,1933.000106301,-1840.84443,-0.14776,-0.06201
23782,23943,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,NDYIJVQDQKWVFE-BUHFOSPRSA-N,-3.899,290.97578,-48.45562,521.9089,6.12719,-1820.007,-0.13084,-0.06388,-1820.06077,-0.13507,-0.05803,2100.389459217,-1669.70032,-0.1304,-0.06103
23783,23944,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,NEMRJIJUEHKIAL-BUHFOSPRSA-N,-3.953,319.77964,-46.10204,565.66017,6.48624,-1776.04004,-0.13039,-0.03455,-1776.09208,-0.1438,-0.04276,2238.927700995,-1594.54486,-0.13138,-0.06175
23784,23945,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,NGNAMPHXZVLRHE-BUHFOSPRSA-N,-4.818,301.55689,-35.48226,538.16761,6.26062,-1665.44194,-0.12899,-0.04074,-1665.48469,-0.1401,-0.0477,1952.439962169,-1939.99033,-0.14967,-0.06854
23785,23946,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,NKANHNBJWZNKHI-BUHFOSPRSA-N,-4.233,291.37866,-45.93032,523.29983,6.1386,-1820.01207,-0.12599,-0.05737,-1820.06263,-0.13269,-0.05347,2090.281061672,-2067.66521,-0.1482,-0.08592
23786,23947,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,NKFYHJMDTNNLRC-BUHFOSPRSA-N,-3.775,291.81289,-17.44941,526.18198,6.16226,-1840.84343,-0.14632,-0.06566,-1840.86254,-0.14075,-0.06112,1921.706441208,-3314.51336,-0.17217,-0.11251
23787,23948,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,NLDGGTJWPYMSDT-BUHFOSPRSA-N,-4.864,429.22718,-46.33195,720.84039,7.75977,-3937.92864,-0.18117,-0.12472,-3937.98141,-0.16318,-0.11113,4889.139204165,-1776.03932,-0.12283,-0.04072
23788,23949,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(N)c4N,NLHWDHZIXLEBOL-BUHFOSPRSA-N,-3.82,304.19233,-14.16712,546.29945,6.32736,-2039.14035,-0.15367,-0.0708,-2039.15521,-0.14549,-0.06197,2241.28564045,-1939.99637,-0.15152,-0.06841
23789,23950,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,NMPIKDSEWYQKGG-BUHFOSPRSA-N,-3.759,282.29775,-41.59381,511.52867,6.042,-1669.69995,-0.124,-0.04229,-1669.74595,-0.1322,-0.04842,1787.975949093,-2574.62739,-0.16825,-0.13077
23790,23951,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,NMSPEUAULCWEPR-BUHFOSPRSA-N,-4.354,311.74925,-27.07116,558.06705,6.42393,-2067.66243,-0.15118,-0.07661,-2067.69426,-0.14701,-0.07719,2066.943568658,-1840.8416,-0.14556,-0.06534
23791,23952,c1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,NMTVHJDHSGHSGD-BUHFOSPRSA-N,-4.224,402.04622,-74.05318,692.73498,7.52912,-2574.60861,-0.17566,-0.13235,-2574.68443,-0.16788,-0.12878,4056.777652803,-1895.16334,-0.12933,-0.06319
23792,23953,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NOWDURKRCJPFQU-BUHFOSPRSA-N,-2.849,517.39403,-51.28376,824.31712,8.60899,-5808.14853,-0.20225,-0.16034,-5808.20587,-0.18034,-0.14579,8771.372542684,-1939.99434,-0.15094,-0.06767
23793,23954,c1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,NPGUFRPIOIGLOF-BUHFOSPRSA-N,-4.949,338.42029,-44.52237,593.78042,6.71702,-2009.45317,-0.15751,-0.11605,-2009.49727,-0.15678,-0.1188,2574.751330829,-2138.2812,-0.15769,-0.07809
23794,23955,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,NPTXOMHPTITGEO-BUHFOSPRSA-N,-2.788,349.99479,-37.51629,610.23456,6.85206,-2691.07868,-0.1571,-0.09391,-2691.12248,-0.14745,-0.08943,2955.159942086,-1741.69977,-0.14319,-0.06204
23795,23956,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,NQLNBILJBOQIAW-BUHFOSPRSA-N,-5.827,297.80582,-15.23589,534.7133,6.23227,-1939.98904,-0.1512,-0.07308,-1940.00521,-0.14464,-0.06926,2089.806545972,-2197.83244,-0.15913,-0.10426
23796,23957,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,NQMIEWUVUBKUOY-BUHFOSPRSA-N,-4.131,358.10119,-51.31604,620.37296,6.93526,-2197.84536,-0.16361,-0.13043,-2197.89714,-0.16222,-0.13021,3041.636731244,-3314.50697,-0.17364,-0.11044
23797,23958,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,NQRFDQLSNLIGFO-BUHFOSPRSA-N,-0.842,311.55733,-25.56054,556.96461,6.41488,-2067.66084,-0.15042,-0.08542,-2067.6912,-0.14641,-0.0858,2072.166997217,-1840.84858,-0.14736,-0.0656
23798,23959,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,NQSDDYIWYPBOSZ-BUHFOSPRSA-N,-3.804,291.44367,-50.6066,523.59838,6.14105,-1820.00678,-0.13037,-0.06411,-1820.06383,-0.13471,-0.05797,2095.166443106,-1543.39245,-0.1353,-0.05034
23799,23960,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,NQWNAGPSUVXZGH-BUHFOSPRSA-N,-5.786,303.01498,-37.5356,540.80309,6.28225,-1665.4417,-0.13031,-0.03528,-1665.48752,-0.14318,-0.04478,1955.693432925,-3314.51072,-0.17462,-0.11355
23800,23961,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NRFIIXUDXPWUMB-BUHFOSPRSA-N,-0.704,285.46149,-42.83449,513.44492,6.05772,-1744.85146,-0.13158,-0.06833,-1744.89878,-0.13317,-0.05812,1942.811140981,-1665.44119,-0.1274,-0.03889
23801,23962,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,NRKYOSOFGPENSW-BUHFOSPRSA-N,-4.351,451.53964,-42.64284,741.34067,7.92802,-4561.34134,-0.19236,-0.14309,-4561.38922,-0.17102,-0.12807,6120.128851318,-1720.74061,-0.13136,-0.03636
23802,23963,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4F,NTCMEAFLYLZJCZ-BUHFOSPRSA-N,-5.956,340.65559,-45.9378,600.85416,6.77507,-2009.4544,-0.15886,-0.10247,-2009.49925,-0.15667,-0.1035,2532.947739666,-1895.16253,-0.12297,-0.05701
23803,23964,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,NXMUPVWTDBXLIN-BUHFOSPRSA-N,-4.174,291.36144,-15.27871,524.27123,6.14657,-1840.85513,-0.1492,-0.06104,-1840.87156,-0.14526,-0.05796,1948.693490415,-1776.0398,-0.13464,-0.03634
23804,23965,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,NXYZSXGRZWXAOY-BUHFOSPRSA-N,-6.045,358.74709,-53.30122,622.32135,6.95125,-2197.84435,-0.16779,-0.12476,-2197.8966,-0.16129,-0.12278,3019.872396529,-2009.44654,-0.15713,-0.12291
23805,23966,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,OAPUGVAXHUSCNX-BUHFOSPRSA-N,-3.954,301.46635,-54.32661,537.34954,6.25391,-1970.31659,-0.12681,-0.06077,-1970.37774,-0.1335,-0.05733,2417.145074118,-1939.99094,-0.15129,-0.06472
23806,23967,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OAPWYBNYCDFWJY-BUHFOSPRSA-N,-1.597,285.01929,-15.55,514.8301,6.06909,-1741.70037,-0.14306,-0.06128,-1741.71688,-0.14117,-0.05989,1801.8677232,-1840.84768,-0.14737,-0.06483
23807,23968,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,OATMGJGSYNXDBK-BUHFOSPRSA-N,-3.977,275.72609,-32.09381,499.69285,5.94486,-1594.54729,-0.1334,-0.05783,-1594.58275,-0.13686,-0.05369,1662.772553573,-3937.92959,-0.18018,-0.13079
23808,23969,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,ODHCOHNZCHMXKO-BUHFOSPRSA-N,-4.153,286.50074,-44.36009,516.47097,6.08256,-1744.85852,-0.12937,-0.05383,-1744.90746,-0.13582,-0.05336,1943.176064729,-1720.74018,-0.12415,-0.0397
23809,23970,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,OEZDMGNAUGKTGS-BUHFOSPRSA-N,-6.176,276.85323,-34.1233,502.30288,5.96628,-1594.54305,-0.12507,-0.04908,-1594.58064,-0.13095,-0.05431,1640.284998139,-1776.03747,-0.12463,-0.0419
23810,23971,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,OFPQZEGQEIPUJT-BUHFOSPRSA-N,-4.0,284.73842,-27.75416,515.3673,6.0735,-1554.84288,-0.13602,-0.04183,-1554.87465,-0.14597,-0.04977,1664.848109056,-1744.85053,-0.13195,-0.06045
23811,23972,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OHKJBOBOBWOEFB-BUHFOSPRSA-N,-0.81,275.78969,-32.93373,499.52302,5.94347,-1594.54425,-0.1313,-0.05737,-1594.58054,-0.13465,-0.05488,1657.750521667,-1669.69677,-0.12853,-0.05498
23812,23973,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,OISZDFLQMLZPJX-BUHFOSPRSA-N,-6.137,300.71781,-35.33439,537.25936,6.25316,-1665.44166,-0.12419,-0.04251,-1665.48527,-0.13549,-0.04721,1948.269463586,-4561.33917,-0.19177,-0.1426
23813,23974,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,OJSFELLNBBLXLC-BUHFOSPRSA-N,-4.448,298.11745,-15.84514,537.60153,6.25597,-1939.99723,-0.15146,-0.06945,-1940.01415,-0.14472,-0.06076,2079.466753354,-2574.63978,-0.17157,-0.13774
23814,23975,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,OKGGKVDLKXEMLV-BUHFOSPRSA-N,-4.568,359.52856,-52.72987,625.69767,6.97896,-2197.8373,-0.16035,-0.11557,-2197.89274,-0.1599,-0.11978,3095.674327818,-1840.8329,-0.14652,-0.0699
23815,23976,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,OKICLDATUONHPX-BUHFOSPRSA-N,-6.185,393.39718,-45.53775,667.06909,7.31849,-3314.50192,-0.16672,-0.11643,-3314.55388,-0.15699,-0.11018,3929.625100524,-2691.08693,-0.1626,-0.09553
23816,23977,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4S(=O)(=O)O,OKINTBJLXVMFTH-BUHFOSPRSA-N,-4.117,281.81041,-37.6453,509.79955,6.02781,-1669.70154,-0.1242,-0.0474,-1669.74261,-0.13241,-0.05429,1793.274724699,-3937.93501,-0.17941,-0.12575
23817,23978,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,OLNIXEWTPRGNQX-BUHFOSPRSA-N,-2.601,285.27261,-16.62705,516.34614,6.08153,-1741.69557,-0.14289,-0.06227,-1741.71304,-0.14015,-0.05965,1789.734804282,-1720.74153,-0.12604,-0.0386
23818,23979,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,OMTUNWKKKZWWTM-BUHFOSPRSA-N,-3.86,302.87972,-39.0763,539.98126,6.2755,-1665.44489,-0.13272,-0.03739,-1665.49038,-0.14569,-0.04658,1948.818524201,-3937.92144,-0.17958,-0.1346
23819,23980,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,OMUIRMYOHQWTGH-BUHFOSPRSA-N,-6.188,361.9129,-54.51653,632.06735,7.03123,-2197.83834,-0.1622,-0.10679,-2197.89477,-0.16004,-0.11023,3029.564827727,-2574.62789,-0.17039,-0.12419
23820,23981,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OMYZCRXKJHXRTO-BUHFOSPRSA-N,-0.839,360.18615,-56.24683,628.95156,7.00566,-2197.81803,-0.15886,-0.11074,-2197.87774,-0.15405,-0.11294,3019.00628303,-1744.85678,-0.13538,-0.06421
23821,23982,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,OMZHCEDRLAOQDH-BUHFOSPRSA-N,-3.296,297.5131,-15.00445,534.5949,6.2313,-1939.99547,-0.15165,-0.06302,-1940.01178,-0.14548,-0.05873,2095.423985668,-1840.8529,-0.14556,-0.06333
23822,23983,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,ONMFHGUJVXWSHX-BUHFOSPRSA-N,-6.137,298.00928,-16.40428,535.42929,6.23815,-1939.99825,-0.15221,-0.06499,-1940.01637,-0.14505,-0.05865,2077.227882358,-1820.00714,-0.13087,-0.06391
23823,23984,Oc1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,ORFCXWBFWJAIAJ-BUHFOSPRSA-N,-3.653,472.4233,-52.85649,783.04598,8.27028,-4561.3506,-0.1907,-0.14244,-4561.40919,-0.1732,-0.12869,6047.672359072,-1776.04001,-0.13044,-0.03458
23824,23985,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,ORGGEEYMJKAGBD-BUHFOSPRSA-N,-6.104,303.94383,-13.36966,545.01396,6.31681,-2039.14622,-0.15556,-0.06838,-2039.16044,-0.14786,-0.0625,2254.103683396,-1665.44201,-0.12899,-0.04073
23825,23986,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,ORMBNSHMGJNURO-BUHFOSPRSA-N,-5.954,285.23993,-16.89124,516.85158,6.08568,-1741.6974,-0.14428,-0.05887,-1741.715,-0.14168,-0.05585,1790.369130175,-1820.01219,-0.12597,-0.0574
23826,23987,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,OSBOGZOUEVEHJI-BUHFOSPRSA-N,-5.938,375.51507,-35.91743,640.76633,7.10262,-3314.4945,-0.17126,-0.1229,-3314.53398,-0.15784,-0.11497,4046.797993031,-1840.84339,-0.14633,-0.06563
23827,23988,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,OSIKNPMNNBXPDC-BUHFOSPRSA-N,-4.184,285.54546,-17.56102,517.14563,6.0881,-1741.70443,-0.14531,-0.05888,-1741.7232,-0.14226,-0.05631,1784.028646027,-3937.92844,-0.18121,-0.12473
23828,23989,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,OTEJAEGJJOTVBD-BUHFOSPRSA-N,-2.93,301.58686,-36.14809,538.48226,6.2632,-1665.43941,-0.1184,-0.04215,-1665.48157,-0.12841,-0.04722,1940.290441273,-2039.1404,-0.15371,-0.07081
23829,23990,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,OTWUCPRRPHWFIN-BUHFOSPRSA-N,-5.922,492.22811,-45.84681,818.50724,8.56131,-5184.75924,-0.20007,-0.15039,-5184.81058,-0.17789,-0.13251,7354.478282815,-1669.69997,-0.12394,-0.0423
23830,23991,c1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,OWHWCKHUWAQERF-BUHFOSPRSA-N,-5.56,351.52088,-42.15666,602.94444,6.79223,-2197.84815,-0.16086,-0.12754,-2197.88868,-0.16156,-0.12795,3065.834453475,-2067.66227,-0.15123,-0.07658
23831,23992,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OWRODEJJAOKMIY-BUHFOSPRSA-N,-2.958,334.31596,-40.80638,585.20392,6.64664,-2009.4444,-0.15459,-0.1205,-2009.48522,-0.15437,-0.12036,2562.689103573,-2574.60935,-0.17569,-0.13245
23832,23993,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,OXNTVOXBPMDYSJ-BUHFOSPRSA-N,-4.004,379.42447,-53.84506,649.91962,7.17774,-2386.25326,-0.16616,-0.13391,-2386.3049,-0.16628,-0.13493,3602.552225436,-5808.14878,-0.20245,-0.16029
23833,23994,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,OYUVUJAFRYQCNL-BUHFOSPRSA-N,-4.071,287.55889,-45.87417,519.2316,6.10521,-1744.85299,-0.12059,-0.04173,-1744.90434,-0.1292,-0.04885,1923.578231788,-2009.45387,-0.15751,-0.11605
23834,23995,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,PBDIKSHNLXEQEH-BUHFOSPRSA-N,-3.788,292.83122,-31.33155,524.08253,6.14503,-1610.14431,-0.13801,-0.04039,-1610.18084,-0.1485,-0.0472,1817.398235194,-2691.07867,-0.15705,-0.09394
23835,23996,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(N)c4N,PBWABEACMLNIPY-BUHFOSPRSA-N,-3.842,339.58671,-26.43241,591.05696,6.69467,-2691.09037,-0.16173,-0.10625,-2691.12142,-0.15301,-0.10241,3031.346700601,-1939.98878,-0.15121,-0.07309
23836,23997,O=C(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,PCAFGIFZQHSWIA-BUHFOSPRSA-N,-4.793,291.19544,-15.41238,526.06936,6.16133,-1840.84207,-0.14692,-0.06587,-1840.85853,-0.14277,-0.06001,1946.242635195,-2197.84609,-0.1636,-0.13043
23837,23998,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,PERZFSXZNKGCAC-BUHFOSPRSA-N,-6.176,425.48508,-39.72875,710.79334,7.67732,-3937.93298,-0.1795,-0.13477,-3937.97733,-0.16682,-0.12665,5052.992183174,-2067.66068,-0.15043,-0.0854
23838,23999,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,PEUOJRIDQLHSDD-BUHFOSPRSA-N,-6.194,292.84597,-30.45961,527.7321,6.17498,-1610.13894,-0.12546,-0.04467,-1610.17627,-0.13677,-0.05215,1793.404789045,-1820.0069,-0.13035,-0.06407
23839,24000,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,PFGRVFVZWCJXAH-BUHFOSPRSA-N,-1.533,496.42539,-53.03157,823.87431,8.60535,-5184.74267,-0.19551,-0.15419,-5184.80119,-0.17804,-0.14229,7428.134547466,-1665.4417,-0.13028,-0.03527
23840,24001,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,PFHXIHQFHVZVCD-BUHFOSPRSA-N,-4.019,286.42306,-42.03617,516.07373,6.0793,-1744.85358,-0.12693,-0.05981,-1744.90074,-0.13125,-0.05462,1930.058560202,-1744.85167,-0.13155,-0.06831
23841,24002,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4,PFPLNVHVQBGIDK-BUHFOSPRSA-N,-3.907,418.74242,-41.25056,711.26098,7.68116,-3937.91388,-0.17999,-0.13567,-3937.9603,-0.16317,-0.12575,5039.229438314,-4561.34112,-0.19237,-0.14315
23842,24003,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,PFSCVKXSAGNKAU-BUHFOSPRSA-N,-4.004,284.63296,-15.50178,514.92756,6.06989,-1741.69438,-0.14294,-0.05821,-1741.71091,-0.14106,-0.05778,1806.999417769,-2009.45509,-0.15877,-0.1025
23843,24004,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,PGVFHGKSSGNZDH-BUHFOSPRSA-N,-4.42,452.46283,-46.96183,764.25078,8.11603,-4561.32307,-0.18942,-0.15069,-4561.37658,-0.17162,-0.13889,6204.418226401,-1840.85513,-0.14921,-0.06104
23844,24005,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PHKKEBBDLBWROU-BUHFOSPRSA-N,-0.799,290.60378,-43.18276,521.20754,6.12143,-1820.00784,-0.13033,-0.06404,-1820.05641,-0.13431,-0.05761,2112.761552633,-2197.84512,-0.16781,-0.12476
23845,24006,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PIKYSASDQQKJIJ-BUHFOSPRSA-N,-3.325,310.90043,-41.50821,550.8705,6.36487,-1720.74159,-0.13662,-0.03585,-1720.7893,-0.14877,-0.04612,2108.538035564,-1970.31654,-0.12681,-0.06074
23846,24007,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,PIVPUXZSHUFRRA-BUHFOSPRSA-N,-6.027,355.63669,-45.09486,613.44248,6.87838,-2197.85417,-0.16008,-0.12724,-2197.89732,-0.16197,-0.13049,3111.599340301,-1741.7004,-0.14308,-0.06129
23847,24008,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)S(=O)(=O)O,PMQOVKSMVCMAJH-BUHFOSPRSA-N,-2.909,291.39149,-45.88749,523.13376,6.13724,-1820.00891,-0.1244,-0.05699,-1820.05972,-0.13062,-0.05353,2089.130536459,-1594.54738,-0.13338,-0.05782
23848,24009,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,PNZFJADGXODLFH-BUHFOSPRSA-N,-1.445,426.1148,-46.72047,710.53086,7.67517,-3937.93035,-0.17948,-0.12544,-3937.98355,-0.1652,-0.11423,4958.365458448,-1744.85859,-0.12935,-0.0538
23849,24010,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,PQEODKFHRWJGTE-BUHFOSPRSA-N,-4.069,291.509,-16.08352,526.61698,6.16583,-1840.85093,-0.14883,-0.06212,-1840.86802,-0.14438,-0.05452,1938.629360183,-1594.5431,-0.12509,-0.04908
23850,24011,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PQLJTGBEPYYFNB-BUHFOSPRSA-N,-1.572,311.50373,-38.11782,553.72957,6.38833,-1821.03467,-0.15556,-0.11019,-1821.07312,-0.14925,-0.11537,2134.43097985,-1554.84291,-0.13602,-0.04184
23851,24012,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PRLVBURGJPIYQR-BUHFOSPRSA-N,-3.443,385.89144,-38.69413,662.92558,7.28448,-3314.50967,-0.17336,-0.11228,-3314.55431,-0.156,-0.10395,3837.242899909,-1594.54433,-0.13129,-0.05737
23852,24013,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,PRQFUKSYBBMOMN-BUHFOSPRSA-N,-3.939,383.16203,-64.96709,662.41368,7.28028,-2386.22958,-0.16377,-0.11453,-2386.29498,-0.15947,-0.11527,3521.287531829,-1665.44171,-0.12419,-0.04248
23853,24014,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,PSYKWNLMFOYSAG-BUHFOSPRSA-N,-6.218,293.69309,-34.24752,527.27256,6.17121,-1610.14432,-0.13047,-0.0402,-1610.18467,-0.14167,-0.04847,1808.722534241,-1939.99698,-0.15149,-0.06945
23854,24015,Oc1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,PTCDRFMOCSRUBG-BUHFOSPRSA-N,-3.724,355.45762,-54.49305,614.70143,6.88872,-2197.81787,-0.15803,-0.11838,-2197.87427,-0.15873,-0.12289,3165.829681479,-2197.83778,-0.16035,-0.11559
23855,24016,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,PUBWXXPZDZSEPV-BUHFOSPRSA-N,-3.802,338.3676,-43.3754,594.29135,6.72121,-2009.45141,-0.15468,-0.1131,-2009.49408,-0.15447,-0.11703,2576.777586005,-3314.50183,-0.16674,-0.11631
23856,24017,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,PUQUAFMXZGLIBI-BUHFOSPRSA-N,-3.954,284.61909,-15.00523,516.30501,6.0812,-1741.69356,-0.14411,-0.05693,-1741.70925,-0.14242,-0.05473,1813.560353102,-1669.70159,-0.12422,-0.04742
23857,24018,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,PVCJKRIGLBHPAO-BUHFOSPRSA-N,-3.791,464.73009,-53.01739,770.96105,8.1711,-4561.33062,-0.19073,-0.14261,-4561.39078,-0.16846,-0.12713,6025.15530611,-1741.69563,-0.1429,-0.06225
23858,24019,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,PVTWZRGLCGBOQA-BUHFOSPRSA-N,-6.234,297.23119,-13.4434,534.30959,6.22896,-1939.98704,-0.15059,-0.07176,-1940.00097,-0.14516,-0.06942,2109.94874076,-1665.44491,-0.13277,-0.03739
23859,24020,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PVZLQHVDMBBKDG-BUHFOSPRSA-N,-1.686,302.88495,-37.45035,540.49298,6.2797,-1665.43991,-0.13331,-0.04442,-1665.48247,-0.1453,-0.05216,1939.653779744,-2197.83915,-0.16215,-0.10676
23860,24021,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,PWKYNXDGAYNQEB-BUHFOSPRSA-N,-6.178,291.04698,-48.56528,522.60705,6.13292,-1820.00408,-0.1285,-0.06569,-1820.05805,-0.13243,-0.05814,2098.876280762,-2197.81881,-0.15891,-0.11074
23861,24022,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,PZUDFURXXMFFTD-BUHFOSPRSA-N,-4.453,304.03946,-14.84016,546.09656,6.32569,-2039.14283,-0.15584,-0.06727,-2039.159,-0.14726,-0.05928,2240.791914321,-1939.99515,-0.15167,-0.06304
23862,24023,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)S(=O)(=O)O,QCPRCXUIVFRTCZ-BUHFOSPRSA-N,-4.064,383.21395,-30.87016,647.66194,7.15922,-3314.51984,-0.16955,-0.1165,-3314.55282,-0.16006,-0.1105,3949.538618513,-1939.99791,-0.15226,-0.06502
23863,24024,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,QCXZEFCFHDVVMC-BUHFOSPRSA-N,-3.413,403.47051,-79.62279,690.68933,7.51233,-2574.5947,-0.16412,-0.11698,-2574.67851,-0.15672,-0.11571,4029.670272447,-4561.35033,-0.19074,-0.14245
23864,24025,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QCZIJEIMHOVCNV-BUHFOSPRSA-N,-0.723,281.31715,-32.61257,508.12409,6.01406,-1669.70218,-0.12404,-0.04578,-1669.73824,-0.1318,-0.0508,1806.188355758,-2039.14623,-0.15561,-0.0684
23865,24026,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,QDURIOIVEVTNRX-BUHFOSPRSA-N,-4.702,285.67873,-16.78884,517.27458,6.08915,-1741.70181,-0.14315,-0.06181,-1741.71926,-0.14046,-0.05983,1784.596002655,-1741.69749,-0.14427,-0.05883
23866,24027,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,QFJMQNDWZUBTRI-BUHFOSPRSA-N,-2.764,308.37145,-30.36661,543.77672,6.30665,-1821.04389,-0.14778,-0.11571,-1821.07498,-0.15091,-0.11891,2190.907844799,-3314.49457,-0.17133,-0.12288
23867,24028,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,QFNOYNLNNGANFT-BUHFOSPRSA-N,-6.254,359.76966,-57.81795,628.16231,6.99919,-2197.81986,-0.16082,-0.11298,-2197.88131,-0.15534,-0.11358,3018.577741545,-1741.70443,-0.1453,-0.05888
23868,24029,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,QFRNGEPAROUEDF-BUHFOSPRSA-N,-4.151,291.14034,-16.15967,523.51985,6.14041,-1840.84227,-0.14648,-0.06128,-1840.86034,-0.14159,-0.05826,1938.370333503,-1665.43929,-0.1184,-0.04211
23869,24030,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)S(=O)(=O)O,QGDYSOZBEZFHST-BUHFOSPRSA-N,-4.05,296.34061,-52.06323,530.5387,6.19801,-1895.16047,-0.12711,-0.06498,-1895.21904,-0.13165,-0.05789,2244.923240506,-5184.75926,-0.20018,-0.15039
23870,24031,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,QIIICONVIWAQQS-BUHFOSPRSA-N,-3.699,291.07168,-15.95154,523.3187,6.13876,-1840.84313,-0.14768,-0.06139,-1840.86072,-0.14316,-0.05791,1943.953705132,-2197.84893,-0.16092,-0.12752
23871,24032,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,QJHRKDFFKPTWII-BUHFOSPRSA-N,-4.003,293.8371,-33.84562,529.99774,6.19357,-1610.14073,-0.12423,-0.04401,-1610.18213,-0.13687,-0.05211,1789.252896803,-2009.44498,-0.15459,-0.12047
23872,24033,Oc1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,QKMSNFPBVOBRPV-BUHFOSPRSA-N,-4.01,287.02077,-48.30226,517.62386,6.09202,-1744.85401,-0.12707,-0.05317,-1744.90789,-0.13356,-0.05302,1936.907965131,-2386.25436,-0.16616,-0.13394
23873,24034,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QKRNKGLUAAMLEH-BUHFOSPRSA-N,-0.823,291.48346,-14.52049,526.78961,6.16724,-1840.85266,-0.14708,-0.06323,-1840.86773,-0.14347,-0.06044,1949.596375481,-1744.85299,-0.1206,-0.0417
23874,24035,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,QLNKHPUICUFVFT-BUHFOSPRSA-N,-4.757,302.97147,-37.78149,540.29942,6.27811,-1665.43954,-0.13485,-0.04509,-1665.48327,-0.14597,-0.05225,1949.289860934,-1610.14435,-0.13801,-0.04037
23875,24036,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,QMZDNKVOAWKPSE-BUHFOSPRSA-N,-5.949,492.46812,-51.13034,812.82581,8.51468,-5184.74052,-0.19251,-0.15138,-5184.79799,-0.17721,-0.14156,7543.022914591,-2691.09048,-0.1617,-0.10629
23876,24037,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(c4)C(=O)O,QOCIUHXLFYUWLE-BUHFOSPRSA-N,-4.18,312.44235,-32.90029,552.87257,6.3813,-1821.05102,-0.14811,-0.10847,-1821.08383,-0.15113,-0.11557,2200.743984196,-1840.84197,-0.14693,-0.06588
23877,24038,Oc1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,QPFGJRPZTZDWBL-BUHFOSPRSA-N,-3.595,460.56528,-46.14266,771.91557,8.17894,-4561.35556,-0.19406,-0.14544,-4561.40804,-0.17092,-0.12695,5999.60924605,-3937.93273,-0.17943,-0.13485
23878,24039,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,QPKKICQARFJOPX-BUHFOSPRSA-N,-5.988,286.05079,-40.30066,514.59648,6.06718,-1744.85607,-0.12713,-0.05395,-1744.90075,-0.13311,-0.05332,1951.218373577,-1610.13897,-0.12543,-0.04464
23879,24040,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,QQLMLIDHTCBBST-BUHFOSPRSA-N,-4.529,494.75044,-56.40215,839.61266,8.73451,-5184.73591,-0.19567,-0.15607,-5184.80035,-0.17538,-0.14234,7406.045539716,-5184.74274,-0.19556,-0.15403
23880,24041,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,QRDBRNGEXBLDAV-BUHFOSPRSA-N,-3.945,303.9199,-13.47718,548.07938,6.34196,-2039.1478,-0.15698,-0.06665,-2039.16208,-0.14924,-0.05957,2255.05601998,-1744.85371,-0.12691,-0.05978
23881,24042,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4,QRLPUQSAZVLLMA-BUHFOSPRSA-N,-4.614,414.31228,-41.28583,699.30461,7.58304,-3937.93705,-0.18396,-0.12415,-3937.98379,-0.16478,-0.11013,4918.215366645,-3937.91372,-0.17995,-0.13566
23882,24043,c1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,QRUMEVXVGVCMLT-BUHFOSPRSA-N,-4.78,377.77003,-56.81138,644.7192,7.13506,-2386.23442,-0.16463,-0.12786,-2386.28938,-0.16384,-0.12561,3550.513203059,-1741.69437,-0.14286,-0.05822
23883,24044,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,QSNBACRVJRFHJD-BUHFOSPRSA-N,-4.517,276.73411,-33.90148,503.70572,5.9778,-1594.54897,-0.12925,-0.04578,-1594.58639,-0.13513,-0.05039,1642.355010931,-4561.32275,-0.18947,-0.1505
23884,24045,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,QSSQJDWHWBEAKX-BUHFOSPRSA-N,-3.953,304.28819,-15.63294,547.04983,6.33351,-2039.13689,-0.15392,-0.07195,-2039.15378,-0.14483,-0.06191,2228.38768336,-1820.00793,-0.1303,-0.06402
23885,24046,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,QSVFYNNCHUULNM-BUHFOSPRSA-N,-6.16,386.20088,-39.76255,663.15608,7.28637,-3314.50956,-0.17386,-0.11381,-3314.55588,-0.1584,-0.10356,3832.867951244,-1720.74157,-0.13662,-0.03583
23886,24047,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,QUVFAXZATOLJRT-BUHFOSPRSA-N,-4.06,334.57927,-44.6207,585.13468,6.64607,-2009.4315,-0.15248,-0.09959,-2009.47586,-0.15274,-0.10584,2635.59317102,-2197.85493,-0.16014,-0.12718
23887,24048,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QUXIDBJEPPMARJ-BUHFOSPRSA-N,-2.525,276.03056,-29.02152,500.26333,5.94955,-1594.54902,-0.12726,-0.04412,-1594.58006,-0.13482,-0.05109,1669.657739126,-1820.00901,-0.12441,-0.05699
23888,24049,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4,QWFBEBGSEQHSNA-BUHFOSPRSA-N,-4.409,354.65154,-50.70243,613.19545,6.87636,-2197.83743,-0.16767,-0.13042,-2197.88788,-0.16113,-0.12419,3003.851270167,-3937.93005,-0.17949,-0.12545
23889,24050,c1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,QXARLAJNSKHXCM-BUHFOSPRSA-N,-6.232,286.12305,-40.84207,515.15418,6.07175,-1744.85617,-0.12674,-0.05807,-1744.90106,-0.13285,-0.0535,1951.468044767,-1840.85098,-0.14886,-0.06213
23890,24051,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,QXGQELQZFIQGRZ-BUHFOSPRSA-N,-4.001,312.34335,-28.79205,550.98484,6.36581,-1821.06118,-0.14627,-0.09532,-1821.08755,-0.15096,-0.10112,2195.750435967,-1821.0351,-0.15548,-0.11024
23891,24052,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,QZBFXCDHBMCHGL-BUHFOSPRSA-N,-4.345,284.57903,-15.65166,514.42332,6.06575,-1741.69596,-0.14425,-0.05844,-1741.71262,-0.14242,-0.05355,1808.029423056,-3314.50967,-0.17332,-0.11232
23892,24053,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,QZDMZNHBRVEEKT-BUHFOSPRSA-N,-4.179,381.85658,-59.19166,657.4199,7.2393,-2386.2419,-0.16538,-0.13168,-2386.30128,-0.16305,-0.13075,3541.405026276,-2386.23062,-0.1639,-0.11447
23893,24054,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,QZRKEDMDTSVGJX-BUHFOSPRSA-N,-6.068,297.51391,-14.81997,535.60004,6.23955,-1939.99538,-0.15175,-0.06364,-1940.01155,-0.14542,-0.05881,2095.4320951,-1610.14435,-0.13047,-0.0402
23894,24055,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4,QZXJPJSQADFRHA-BUHFOSPRSA-N,-6.16,385.48797,-62.91571,667.00536,7.31796,-2386.23601,-0.16594,-0.12011,-2386.30075,-0.16322,-0.12176,3532.236213612,-2197.81822,-0.1579,-0.11819
23895,24056,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,RAAZOCKZEWKDQH-BUHFOSPRSA-N,-0.73,424.08926,-85.22704,718.16277,7.7378,-2762.99403,-0.17047,-0.1293,-2763.08203,-0.16617,-0.12807,4650.870554618,-2009.45193,-0.15475,-0.11311
23896,24057,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4F,RBEQLNWDBLLOHK-BUHFOSPRSA-N,-6.194,291.64608,-15.31349,527.25762,6.17108,-1840.84851,-0.14674,-0.06341,-1840.86418,-0.14254,-0.06021,1938.773561427,-1741.6936,-0.1441,-0.05692
23897,24058,c1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,RBGKTHWMSKTSAP-BUHFOSPRSA-N,-6.23,386.68444,-37.02876,658.04025,7.24439,-3314.51465,-0.17384,-0.12035,-3314.55641,-0.15929,-0.10985,3841.963786989,-4561.33047,-0.19088,-0.14279
23898,24059,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,RCGYSIUBLLKRFN-BUHFOSPRSA-N,-2.366,312.55509,-32.62606,553.85758,6.38938,-1821.04999,-0.14538,-0.09422,-1821.08252,-0.14762,-0.10041,2194.700911846,-1939.98681,-0.15058,-0.07174
23899,24060,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,REGJUNXVCFYFFR-BUHFOSPRSA-N,-6.093,446.24872,-89.73,752.36087,8.01846,-2951.39149,-0.17543,-0.13717,-2951.48183,-0.17345,-0.13726,5284.818639786,-1665.43984,-0.13336,-0.04437
23900,24061,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4,RFOJCELLYYQTLO-BUHFOSPRSA-N,-4.004,338.41201,-46.39521,597.18479,6.74496,-2009.42749,-0.15662,-0.09709,-2009.47823,-0.15397,-0.10291,2553.946410942,-1820.00424,-0.12855,-0.06572
23901,24062,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,RFXDFVFQFWRBRA-BUHFOSPRSA-N,-0.841,293.8702,-32.74345,526.97965,6.1688,-1610.14095,-0.13471,-0.0451,-1610.17832,-0.14578,-0.05223,1800.296091665,-2039.14281,-0.15581,-0.06725
23902,24063,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,RHCDVLYHAVVQLE-BUHFOSPRSA-N,-4.058,338.53151,-43.13622,595.21681,6.72881,-2009.44952,-0.15198,-0.10501,-2009.49182,-0.15139,-0.11002,2591.7003804,-3314.51997,-0.16954,-0.11655
23903,24064,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,RHTFLKZZRLEWBA-BUHFOSPRSA-N,-4.796,281.74331,-37.55359,510.45617,6.0332,-1669.7045,-0.12629,-0.04241,-1669.74545,-0.1346,-0.04888,1794.07097966,-2574.59589,-0.16416,-0.11695
23904,24065,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4C(=O)O,RIOQQIOKALEBQG-BUHFOSPRSA-N,-3.504,280.85767,-37.17481,507.03284,6.0051,-1669.69986,-0.12829,-0.05863,-1669.73999,-0.13373,-0.05375,1810.999904889,-1669.70223,-0.12407,-0.04579
23905,24066,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,RJAFUBXUXPHVFR-BUHFOSPRSA-N,-3.896,451.10967,-42.59319,739.01053,7.90889,-4561.3421,-0.19215,-0.13736,-4561.38983,-0.17077,-0.1216,6127.497906865,-1741.70187,-0.14315,-0.06183
23906,24067,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,RJAWYUJLPVUGIN-BUHFOSPRSA-N,-4.169,298.00106,-14.35869,535.60084,6.23955,-1940.00074,-0.15128,-0.06594,-1940.01567,-0.14525,-0.06078,2092.213734975,-1821.04421,-0.14777,-0.11574
23907,24068,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RKHBOYDYEIHFRF-BUHFOSPRSA-N,-2.629,294.52724,-35.11996,531.50673,6.20595,-1610.13879,-0.11614,-0.03851,-1610.179,-0.1271,-0.04468,1772.756750504,-2197.82063,-0.16074,-0.11296
23908,24069,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,RKPDZJXVRMDULL-BUHFOSPRSA-N,-6.042,397.53544,-48.27941,679.60897,7.4214,-3314.50473,-0.17081,-0.11946,-3314.55909,-0.15895,-0.11084,3817.875143754,-1840.84218,-0.14654,-0.06129
23909,24070,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,RLIJLYKKDRUCIL-BUHFOSPRSA-N,-1.511,292.27635,-17.0133,526.95633,6.16861,-1840.84868,-0.14579,-0.06504,-1840.86653,-0.14063,-0.06106,1918.784700369,-1895.16049,-0.12713,-0.06497
23910,24071,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,RLZOVOJVSKKYNR-BUHFOSPRSA-N,-4.223,421.71929,-46.56579,712.68179,7.69282,-3937.91334,-0.18083,-0.13012,-3937.96679,-0.16221,-0.11754,4906.473364562,-1840.84309,-0.1477,-0.06137
23911,24072,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,RMRHHXNIPBVUOP-BUHFOSPRSA-N,-0.858,480.67902,-40.13257,779.40225,8.24038,-5184.74981,-0.19621,-0.15458,-5184.79479,-0.17806,-0.14152,7521.094284608,-1610.14072,-0.12422,-0.04402
23912,24073,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,RNGOQTQLEJAGTL-BUHFOSPRSA-N,-3.982,382.08817,-40.19305,656.10921,7.22854,-3314.50883,-0.17056,-0.11234,-3314.55458,-0.15633,-0.10352,3907.387742161,-1744.85406,-0.12712,-0.05322
23913,24074,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,RNKCQQLEEUFGBF-BUHFOSPRSA-N,-1.57,406.44437,-68.17815,696.08493,7.55661,-2574.63293,-0.17191,-0.12882,-2574.70232,-0.17096,-0.13099,4098.585750419,-1840.8527,-0.14706,-0.06321
23914,24075,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,RPDLLZBIKLPVAX-BUHFOSPRSA-N,-5.937,301.7737,-35.8142,540.44247,6.27929,-1665.44047,-0.12313,-0.03965,-1665.4845,-0.1354,-0.04668,1933.490061008,-1665.43957,-0.13483,-0.0451
23915,24076,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,RPJXCJHRSFMOKG-BUHFOSPRSA-N,-0.827,297.56165,-14.44779,535.67081,6.24013,-1939.9963,-0.15245,-0.0636,-1940.01137,-0.14651,-0.05693,2098.097251787,-5184.74058,-0.19253,-0.15147
23916,24077,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,RPOWBEYACDBFHQ-BUHFOSPRSA-N,-3.775,293.80591,-33.6099,527.52009,6.17324,-1610.14281,-0.13674,-0.03628,-1610.18072,-0.14811,-0.04579,1812.693895194,-1821.05126,-0.14809,-0.10845
23917,24078,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,RRAYUCFXFMHYMM-BUHFOSPRSA-N,-4.072,309.8526,-34.8315,551.24782,6.36797,-1720.73864,-0.12587,-0.04312,-1720.78351,-0.13553,-0.04674,2111.448633441,-4561.35526,-0.19411,-0.14546
23918,24079,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,RRGAMHSMZYODOO-BUHFOSPRSA-N,-4.057,502.08583,-52.67671,829.97563,8.65542,-5184.77515,-0.19985,-0.14886,-5184.8315,-0.18137,-0.13301,7372.582396769,-1744.85612,-0.12719,-0.05395
23919,24080,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,RRPRRSSDRIARCJ-BUHFOSPRSA-N,-3.789,315.00663,-37.41162,560.84506,6.44673,-1821.03969,-0.14556,-0.0932,-1821.07805,-0.14407,-0.09836,2133.129254727,-5184.73603,-0.19579,-0.15588
23920,24081,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RRUFYNQXAOGLGK-BUHFOSPRSA-N,-1.477,276.56795,-33.02389,501.66475,5.96105,-1594.54453,-0.12492,-0.04323,-1594.58051,-0.13243,-0.05084,1663.588495858,-2039.14785,-0.15703,-0.06666
23921,24082,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,RTGZTEXTTHIXBS-BUHFOSPRSA-N,-6.17,355.12909,-36.25384,616.80466,6.90598,-2691.08701,-0.1581,-0.09319,-2691.12714,-0.15086,-0.0879,2891.319618515,-3937.9369,-0.18399,-0.12417
23922,24083,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,RUECNXSJBVMEFH-BUHFOSPRSA-N,-4.646,354.2769,-37.88952,620.10887,6.93309,-2691.07947,-0.16058,-0.09334,-2691.12391,-0.15101,-0.0876,2883.851441538,-2386.23538,-0.16467,-0.12797
23923,24084,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,RUQXUFBWQNEMRH-BUHFOSPRSA-N,-2.539,319.83351,-48.06418,565.88007,6.48805,-1776.04009,-0.13299,-0.03446,-1776.09511,-0.14691,-0.04402,2253.120436742,-1594.54901,-0.12929,-0.04576
23924,24085,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,RWRRXKFVAABYKA-BUHFOSPRSA-N,-3.908,286.39521,-43.83702,515.16801,6.07187,-1744.85524,-0.12761,-0.05219,-1744.90271,-0.13545,-0.05341,1960.675664588,-2039.13691,-0.15391,-0.0719
23925,24086,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,RXYFPFWQDHYSLU-BUHFOSPRSA-N,-4.169,282.04716,-39.94427,510.06703,6.03,-1669.69944,-0.12185,-0.04039,-1669.74316,-0.13172,-0.04728,1807.311149765,-3314.50961,-0.17389,-0.11383
23926,24087,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,RYBWHKZRBJZRKD-BUHFOSPRSA-N,-3.709,401.13254,-52.83301,694.09034,7.54024,-3314.49866,-0.17231,-0.11516,-3314.55885,-0.15563,-0.10415,3731.93995253,-2009.43207,-0.15253,-0.09954
23927,24088,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,RYEGOWOHPSBZDX-BUHFOSPRSA-N,-4.702,285.75842,-42.91981,513.91061,6.06155,-1744.85127,-0.13132,-0.06479,-1744.89916,-0.13485,-0.05798,1960.637655883,-1594.54908,-0.12726,-0.04415
23928,24089,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,RYUAVUIHNYGECT-BUHFOSPRSA-N,-5.948,281.14839,-38.4719,508.00098,6.01305,-1669.69726,-0.12833,-0.06042,-1669.73974,-0.13203,-0.05457,1789.997604159,-2197.83822,-0.1677,-0.13044
23929,24090,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RZHLKWQEGOENMD-BUHFOSPRSA-N,-0.799,303.72374,-14.13875,544.1939,6.31008,-2039.1343,-0.15415,-0.07539,-2039.14985,-0.14574,-0.06983,2247.779089811,-1744.85636,-0.12681,-0.05809
23930,24091,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,SACYUYVKXHNPTR-BUHFOSPRSA-N,-6.131,303.71923,-41.56289,543.42468,6.30376,-1665.44163,-0.12819,-0.03143,-1665.48876,-0.14181,-0.04258,1939.535382434,-1821.06159,-0.14631,-0.09531
23931,24092,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,SBSNWYGDUWMZKT-BUHFOSPRSA-N,-3.976,332.09071,-40.01255,578.85025,6.59449,-2009.44399,-0.15496,-0.12347,-2009.48497,-0.15714,-0.12716,2649.486999696,-1741.69603,-0.14429,-0.05841
23932,24093,Oc1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,SCKSCNHUVDUDMA-BUHFOSPRSA-N,-3.723,295.93952,-48.80315,529.90725,6.19283,-1895.16095,-0.12757,-0.06495,-1895.21558,-0.13189,-0.05775,2253.372536546,-2386.24313,-0.16535,-0.13167
23933,24094,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4F,SCTDBWLVCQGKKG-BUHFOSPRSA-N,-6.17,301.81707,-36.06875,537.46146,6.25482,-1665.4433,-0.13648,-0.03921,-1665.48518,-0.14785,-0.04612,1957.172471591,-1939.99506,-0.15175,-0.06363
23934,24095,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,SDWFBJIKDUHIJG-BUHFOSPRSA-N,-2.538,471.29247,-55.92654,807.39754,8.47013,-4561.34246,-0.19038,-0.1428,-4561.40688,-0.16979,-0.12665,6032.279913054,-2386.2369,-0.16584,-0.12015
23935,24096,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SDZHVPXJMMGGTE-BUHFOSPRSA-N,-3.4,444.02466,-59.02221,751.42164,8.01075,-3937.92089,-0.18183,-0.11945,-3937.98741,-0.16409,-0.10694,4801.59838636,-2762.99467,-0.17043,-0.12925
23936,24097,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,SEJRHFBQJXFOEP-BUHFOSPRSA-N,-4.339,291.57596,-44.21872,524.27355,6.14659,-1820.00949,-0.12633,-0.0582,-1820.05928,-0.13287,-0.05342,2094.479487712,-1840.8486,-0.14676,-0.0634
23937,24098,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,SGJHLZLECFDTRT-BUHFOSPRSA-N,-6.097,364.45565,-54.22043,637.19764,7.07334,-2197.85082,-0.16079,-0.11079,-2197.90386,-0.15759,-0.11192,3005.106269814,-3314.51472,-0.17385,-0.12041
23938,24099,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,SHXGVRFOPMTIMN-BUHFOSPRSA-N,-4.58,285.92195,-18.28217,517.48486,6.09088,-1741.69579,-0.14209,-0.06332,-1741.71532,-0.13829,-0.06067,1770.067509028,-1821.05039,-0.14554,-0.09418
23939,24100,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)C(=O)O,SJKZISNPCRGNCT-BUHFOSPRSA-N,-4.174,278.04692,-15.36452,504.20689,5.98191,-1642.54721,-0.13991,-0.0533,-1642.56343,-0.14072,-0.05271,1674.923390328,-2951.39147,-0.17545,-0.13721
23940,24101,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4,SJWIYJNFHQHTIX-BUHFOSPRSA-N,-6.15,492.27811,-51.54265,807.91023,8.47434,-5184.75591,-0.19741,-0.14755,-5184.81476,-0.17557,-0.12983,7336.044737568,-2009.42797,-0.15668,-0.09704
23941,24102,Oc1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,SKLAQVAONUCRRC-BUHFOSPRSA-N,-3.651,310.10956,-12.87432,553.88324,6.38959,-2138.28699,-0.15941,-0.07812,-2138.30073,-0.14959,-0.07076,2410.862016947,-1610.14089,-0.13466,-0.0451
23942,24103,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,SKZZCBLOBQMUHZ-BUHFOSPRSA-N,-6.04,297.55343,-14.70155,534.43271,6.22997,-1939.99373,-0.15031,-0.06567,-1940.00981,-0.14399,-0.06151,2093.843364369,-2009.45035,-0.15193,-0.10501
23943,24104,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,SLKXLRNCOJDHNG-BUHFOSPRSA-N,-4.232,375.887,-29.94071,637.91639,7.07924,-3314.49712,-0.17043,-0.13048,-3314.52951,-0.15803,-0.12451,4056.150294559,-1669.70455,-0.12631,-0.0424
23944,24105,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,SMUICYIULBDPGZ-BUHFOSPRSA-N,-3.963,328.77972,-48.03902,578.29842,6.58996,-1831.33738,-0.12724,-0.04144,-1831.39477,-0.13947,-0.04615,2413.218511457,-1669.70004,-0.12831,-0.05863
23945,24106,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,SPSZDZJOPKLHDE-BUHFOSPRSA-N,-5.94,291.0317,-14.10421,524.77146,6.15068,-1840.84746,-0.14811,-0.05832,-1840.86201,-0.14479,-0.05587,1959.511561309,-4561.34198,-0.19219,-0.13732
23946,24107,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,SRKONLAYFDFVAW-BUHFOSPRSA-N,-3.973,292.26367,-51.66695,525.19997,6.1542,-1820.00387,-0.12219,-0.05501,-1820.06145,-0.13053,-0.0533,2096.257880313,-1940.00051,-0.15125,-0.06593
23947,24108,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,STXGTJKATPBMPK-BUHFOSPRSA-N,-0.811,381.74417,-64.69326,657.64935,7.24118,-2386.21735,-0.16496,-0.11019,-2386.28449,-0.16222,-0.11212,3544.949512316,-1610.13874,-0.11617,-0.03847
23948,24109,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,STYVRVIBGMFUNU-BUHFOSPRSA-N,-4.675,276.56729,-32.5058,501.54516,5.96007,-1594.54548,-0.12505,-0.04794,-1594.58077,-0.13254,-0.05428,1659.967148781,-3314.5047,-0.17087,-0.11946
23949,24110,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,SUOWHAVDRCILMF-BUHFOSPRSA-N,-0.834,414.9253,-29.80831,689.70584,7.50426,-3937.94609,-0.18298,-0.12726,-3937.97833,-0.16675,-0.1146,4961.425612231,-1840.84873,-0.14585,-0.06506
23950,24111,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,SUQFAKLWISKOEQ-BUHFOSPRSA-N,-3.988,422.66229,-42.81667,710.14815,7.67203,-3937.91607,-0.1829,-0.13799,-3937.96357,-0.16368,-0.12598,4907.037645827,-3937.91305,-0.18074,-0.1302
23951,24112,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SUXQMZUVCGTFNR-BUHFOSPRSA-N,-0.859,278.12028,-14.76658,505.30892,5.99095,-1642.54657,-0.13928,-0.05206,-1642.56149,-0.14052,-0.053,1676.145039467,-5184.74992,-0.1962,-0.15459
23952,24113,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4F,SVCOVOISTYGGNO-BUHFOSPRSA-N,-6.171,422.34906,-42.81854,716.43917,7.72365,-3937.9391,-0.18777,-0.12274,-3937.98702,-0.16176,-0.10653,4745.754094182,-3314.50885,-0.17056,-0.11237
23953,24114,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,SVIOAQFBMDWGNC-BUHFOSPRSA-N,-1.563,315.01618,-37.11123,561.19398,6.44959,-1821.03875,-0.14521,-0.1016,-1821.07658,-0.14429,-0.10753,2154.151809123,-2574.63367,-0.17202,-0.12883
23954,24115,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,SWORYLRJFLNBKL-BUHFOSPRSA-N,-3.822,381.67584,-55.73552,655.23367,7.22135,-2386.25433,-0.16764,-0.13325,-2386.30738,-0.16682,-0.13328,3546.771610541,-1665.44044,-0.12311,-0.03959
23955,24116,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)O,SXSNVVNPBGOSKU-BUHFOSPRSA-N,-4.698,281.38575,-40.1468,508.48446,6.01702,-1669.69954,-0.13057,-0.05563,-1669.74356,-0.13622,-0.0539,1804.17682084,-1939.9961,-0.15244,-0.06357
23956,24117,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,SYLGUZXBHVUCPH-BUHFOSPRSA-N,-6.174,286.11809,-42.28615,515.02982,6.07073,-1744.85595,-0.12745,-0.05791,-1744.90183,-0.13356,-0.05382,1947.395577294,-1610.14286,-0.13675,-0.0363
23957,24118,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,SZHHTKNRSXBFMU-BUHFOSPRSA-N,-2.78,310.91767,-40.75654,551.78343,6.37236,-1720.74095,-0.13075,-0.03524,-1720.79003,-0.14364,-0.04439,2103.216388362,-1720.73861,-0.12585,-0.04311
23958,24119,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,SZTOPRHTHADTMH-BUHFOSPRSA-N,-4.513,298.12536,-15.68934,537.15318,6.25229,-1939.99566,-0.15006,-0.06609,-1940.01244,-0.14327,-0.06051,2078.733062705,-5184.77531,-0.19989,-0.14887
23959,24120,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(O)c4O,TUGOSQMIJRMZBD-BUHFOSPRSA-N,-4.566,272.27303,-17.59861,495.60272,5.9113,-1543.39482,-0.13614,-0.05258,-1543.41321,-0.13771,-0.05443,1519.618214303,-1821.04002,-0.14558,-0.09319
23960,24121,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,TXLJLWJHTAQFTH-BUHFOSPRSA-N,-4.249,285.10166,-14.96348,516.0235,6.07889,-1741.6998,-0.14237,-0.06054,-1741.71497,-0.14097,-0.05975,1803.350048024,-1594.54456,-0.12486,-0.04331
23961,24122,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,TZWAYLLENZBQCV-BUHFOSPRSA-N,-3.988,291.58329,-46.58013,524.11149,6.14526,-1820.00954,-0.12553,-0.05924,-1820.06216,-0.13039,-0.05349,2069.21566843,-2691.08703,-0.158,-0.0932
23962,24123,c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,UAWDFVYLQSPUIJ-BUHFOSPRSA-N,-4.639,340.97629,-47.9992,602.60745,6.78946,-2009.43931,-0.15229,-0.10562,-2009.48779,-0.14816,-0.10847,2526.661076213,-2691.07946,-0.16058,-0.09329
23963,24124,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,UCTYOHHDIRWRCC-BUHFOSPRSA-N,-5.981,311.71489,-39.49428,560.66254,6.44523,-1720.73614,-0.13425,-0.04523,-1720.78216,-0.14517,-0.05201,2099.993436755,-1776.04001,-0.13305,-0.03445
23964,24125,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,UCVAIPHFLKTAMM-BUHFOSPRSA-N,-3.795,398.36163,-59.67369,675.05004,7.38398,-2574.64864,-0.17004,-0.13963,-2574.70592,-0.17035,-0.14063,4114.42696375,-1744.85534,-0.12762,-0.0522
23965,24126,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4F,UCYUBEPDNVBJQE-BUHFOSPRSA-N,-6.177,302.45938,-39.44017,541.25955,6.28599,-1665.44136,-0.11803,-0.04102,-1665.48766,-0.12951,-0.04696,1937.017166742,-1669.69952,-0.12181,-0.04043
23966,24127,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,UDSFEZBXUPLFOT-BUHFOSPRSA-N,-3.874,292.15527,-17.74986,527.07942,6.16962,-1840.85133,-0.14798,-0.06662,-1840.8705,-0.14244,-0.06168,1917.959074926,-3314.49863,-0.17232,-0.11519
23967,24128,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,UEBXILDAIORSPL-BUHFOSPRSA-N,-3.051,280.12161,-37.26081,505.04803,5.98881,-1669.69841,-0.13446,-0.06738,-1669.73957,-0.13579,-0.05818,1807.694182786,-1744.85137,-0.13133,-0.06479
23968,24129,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,UGLVUWVQGOCSHD-BUHFOSPRSA-N,-6.171,425.04855,-43.10609,715.12791,7.71289,-3937.92598,-0.18013,-0.13555,-3937.9768,-0.165,-0.12454,5031.714683697,-1669.69738,-0.12836,-0.06043
23969,24130,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)S(=O)(=O)O,UIBKODAPUJKSMN-BUHFOSPRSA-N,-2.789,304.19103,-16.15201,545.17175,6.3181,-2039.13791,-0.15461,-0.0675,-2039.15597,-0.14514,-0.05914,2225.524970786,-2039.13426,-0.15412,-0.07538
23970,24131,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,UJRGVQOUXPZHCM-BUHFOSPRSA-N,-4.604,280.9881,-37.4013,507.51687,6.00907,-1669.70033,-0.12976,-0.05693,-1669.74209,-0.13366,-0.0536,1791.933477212,-1665.44177,-0.12821,-0.03143
23971,24132,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UKTZOBXSHPVITE-BUHFOSPRSA-N,-3.035,281.9898,-38.23822,511.2347,6.03959,-1669.70206,-0.12575,-0.046,-1669.7449,-0.13204,-0.04967,1775.001147268,-2009.44475,-0.15498,-0.12339
23972,24133,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,ULDVTXKAJLPMJO-BUHFOSPRSA-N,-4.764,302.55598,-36.44442,542.2559,6.29417,-1665.44029,-0.12452,-0.03819,-1665.48514,-0.13702,-0.04474,1939.643356284,-1895.16083,-0.12758,-0.06494
23973,24134,c1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,UNDPIWZHJFPESV-BUHFOSPRSA-N,-4.224,284.355,-28.86568,514.30622,6.06479,-1554.84121,-0.1237,-0.04339,-1554.87527,-0.13279,-0.04722,1658.245064491,-1665.44325,-0.13648,-0.03921
23974,24135,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,UNVAPGAKDYWCKW-BUHFOSPRSA-N,-4.702,291.67211,-15.577,525.70416,6.15833,-1840.84594,-0.14597,-0.06404,-1840.86253,-0.14141,-0.06094,1937.943016011,-4561.34219,-0.19052,-0.14296
23975,24136,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(O)c4O,UPMGGDOLTCCQFF-BUHFOSPRSA-N,-4.415,382.89758,-67.43745,662.12258,7.27789,-2386.21957,-0.1589,-0.11267,-2386.28971,-0.15404,-0.11376,3507.708746799,-3937.9206,-0.18184,-0.11943
23976,24137,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,UPNKCOCMBMZGRH-BUHFOSPRSA-N,-4.288,292.91213,-30.70901,527.36888,6.172,-1610.14139,-0.1264,-0.0395,-1610.1791,-0.13778,-0.04701,1794.360463627,-1820.00956,-0.12631,-0.05818
23977,24138,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,UTFNOOFOWNUHNE-BUHFOSPRSA-N,-0.824,439.85352,-56.68621,740.99588,7.92519,-3937.91876,-0.1789,-0.12499,-3937.98369,-0.16289,-0.11268,4876.76080944,-2197.85159,-0.16077,-0.11084
23978,24139,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,UXRSZBBTFAILDA-BUHFOSPRSA-N,-6.214,450.77362,-36.11963,740.11776,7.91798,-4561.34743,-0.19239,-0.14344,-4561.38675,-0.1721,-0.12923,6106.946514856,-1741.69579,-0.14221,-0.06323
23979,24140,c1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,UXWIMXIBPCGNMX-BUHFOSPRSA-N,-4.321,312.36501,-35.41467,556.32504,6.40963,-1821.02723,-0.1499,-0.09308,-1821.0676,-0.15036,-0.10328,2179.58947079,-1642.54725,-0.1399,-0.05326
23980,24141,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,VANVWTCFCSDHIL-BUHFOSPRSA-N,-2.69,281.74083,-36.74128,509.72753,6.02722,-1669.70155,-0.12359,-0.04299,-1669.74219,-0.13145,-0.04917,1794.115578538,-5184.75608,-0.19736,-0.14771
23981,24142,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,VBCDLFHIWZHHAU-BUHFOSPRSA-N,-6.18,287.09859,-41.29994,517.71612,6.09278,-1744.85459,-0.12111,-0.04634,-1744.90074,-0.1295,-0.054,1932.156868543,-2138.28701,-0.1594,-0.07811
23982,24143,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,VBFPSBDBBQYIBR-BUHFOSPRSA-N,-1.617,358.67029,-42.85208,629.31827,7.00867,-2691.08252,-0.16236,-0.09285,-2691.13064,-0.14989,-0.08596,2790.571760108,-1939.99339,-0.15038,-0.06557
23983,24144,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,VCASRVMEJGFPGH-BUHFOSPRSA-N,-0.839,320.05514,-47.56328,564.38417,6.47577,-1776.04053,-0.12828,-0.04,-1776.09606,-0.14066,-0.04697,2248.407854551,-3314.4972,-0.17043,-0.13049
23984,24145,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VDEJTUNQHKAHAK-BUHFOSPRSA-N,-2.597,440.51552,-53.44416,738.11106,7.90151,-3937.92739,-0.17924,-0.1244,-3937.98683,-0.16652,-0.11433,4892.596322671,-1831.33724,-0.12722,-0.04144
23985,24146,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,VEIAEOOCSPEVQW-BUHFOSPRSA-N,-3.325,303.21942,-12.93818,544.79805,6.31503,-2039.1392,-0.15485,-0.07471,-2039.15298,-0.14734,-0.06989,2265.410499644,-1840.84751,-0.14813,-0.05833
23986,24147,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,VISYNFADKKLCIF-BUHFOSPRSA-N,-3.975,286.32663,-42.91195,515.84302,6.07741,-1744.85333,-0.12694,-0.05986,-1744.90126,-0.13112,-0.05375,1926.699200025,-1820.00392,-0.12221,-0.05503
23987,24148,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4F,VJCVJGYIGDATKG-BUHFOSPRSA-N,-6.217,458.03879,-47.78132,760.22055,8.08296,-4561.35723,-0.19213,-0.13999,-4561.40987,-0.17338,-0.12504,6108.226189484,-2386.21817,-0.165,-0.11021
23988,24149,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,VJMAAUQHPDGANH-BUHFOSPRSA-N,-4.168,278.09647,-15.2592,502.7568,5.97001,-1642.54555,-0.13991,-0.05454,-1642.56152,-0.14065,-0.05591,1676.555692524,-1594.54559,-0.12504,-0.04793
23989,24150,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4,VLHCYNJZDMTFBY-BUHFOSPRSA-N,-3.961,297.346,-48.55698,533.284,6.22054,-1895.16607,-0.11718,-0.04259,-1895.22061,-0.12805,-0.04705,2236.123401692,-3937.946,-0.18295,-0.12727
23990,24151,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,VMBZKAIEXVJVOE-BUHFOSPRSA-N,-0.898,382.70677,-34.58367,646.0357,7.14587,-3314.51165,-0.16949,-0.11694,-3314.55116,-0.15737,-0.10906,3961.709172055,-3937.91581,-0.18288,-0.13805
23991,24152,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,VMUFZGRWOWJZTR-BUHFOSPRSA-N,-4.502,402.02771,-69.91673,682.31821,7.44363,-2574.61219,-0.16711,-0.12632,-2574.68228,-0.16666,-0.12882,4136.763425198,-1642.54669,-0.1393,-0.05205
23992,24153,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,VNMLFYCVAUGNQE-BUHFOSPRSA-N,-4.531,303.87062,-41.51416,542.23786,6.29402,-1665.44456,-0.13145,-0.03663,-1665.49257,-0.14509,-0.04634,1942.769040703,-3937.93875,-0.18796,-0.12276
23993,24154,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)S(=O)(=O)O,VNZPRCSXQHTJTE-BUHFOSPRSA-N,-2.909,471.72566,-57.8359,784.01266,8.27822,-4561.34568,-0.19067,-0.13828,-4561.4107,-0.17135,-0.12293,6030.212628921,-1821.03903,-0.14514,-0.10161
23994,24155,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,VOBZPAIQRFOVSQ-BUHFOSPRSA-N,-2.919,286.75449,-44.06238,516.88418,6.08595,-1744.84994,-0.12529,-0.05811,-1744.89921,-0.13122,-0.05447,1941.89505755,-2386.25544,-0.16761,-0.13325
23995,24156,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,VODWIZPOTWWLIQ-BUHFOSPRSA-N,-3.82,301.90999,-37.39197,537.66431,6.25649,-1665.44172,-0.13809,-0.03722,-1665.48499,-0.14969,-0.0464,1969.948379671,-1669.69965,-0.13059,-0.05562
23996,24157,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,VOZCFMNZIGUQDD-BUHFOSPRSA-N,-3.938,286.62008,-44.66652,516.32609,6.08137,-1744.85271,-0.12704,-0.05445,-1744.9023,-0.13292,-0.05339,1940.270613256,-1744.85606,-0.12748,-0.05785
23997,24158,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,VPJHPYWYAAHCLD-BUHFOSPRSA-N,-4.48,293.84187,-33.75185,527.29124,6.17136,-1610.14398,-0.13606,-0.03952,-1610.18307,-0.14731,-0.04699,1810.814557265,-1720.74093,-0.13075,-0.03525
23998,24159,O=S(=O)(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VPQWNKCDIFHUTI-BUHFOSPRSA-N,-2.93,494.49719,-47.14385,799.30172,8.40369,-5184.75956,-0.20047,-0.14933,-5184.81074,-0.1793,-0.1321,7352.263302724,-1939.99526,-0.15008,-0.0661
23999,24160,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,VPWAPXJQGDLRHF-BUHFOSPRSA-N,-3.924,302.90721,-38.25033,543.73637,6.30632,-1665.44221,-0.12108,-0.03674,-1665.48872,-0.13452,-0.04573,1925.252166645,-1543.39455,-0.13614,-0.05262
24000,24161,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,VQBLSBPMUFRQDL-BUHFOSPRSA-N,-4.442,292.7715,-31.06989,524.99484,6.15251,-1610.14326,-0.13834,-0.03726,-1610.17848,-0.14895,-0.04596,1818.331679707,-1741.69987,-0.14246,-0.06056
24001,24162,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4,VQYAZCBYLVEYNW-BUHFOSPRSA-N,-6.116,311.85839,-41.98961,564.12353,6.47363,-1720.74136,-0.13053,-0.03715,-1720.78906,-0.14345,-0.04492,2079.672838365,-1820.00965,-0.12554,-0.05924
24002,24163,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,VSMQEQXQGCRKHF-BUHFOSPRSA-N,-4.021,296.65818,-49.55126,531.54045,6.20623,-1895.16528,-0.12302,-0.05655,-1895.22078,-0.12986,-0.05331,2234.508762845,-2009.43986,-0.15236,-0.10558
24003,24164,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,VSOGFGFXIIZOTB-BUHFOSPRSA-N,-4.446,291.91322,-49.78445,524.40669,6.14769,-1820.0075,-0.12381,-0.05683,-1820.06305,-0.13047,-0.05311,2083.880634223,-1720.73607,-0.13425,-0.04523
24004,24165,Oc1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,VUERPOGABVQPCG-BUHFOSPRSA-N,-3.66,283.428,-26.12465,510.46904,6.0333,-1554.84291,-0.13662,-0.03822,-1554.87242,-0.14573,-0.04589,1681.362728581,-2574.6495,-0.17009,-0.13967
24005,24166,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,VULGXJNKWLDAOJ-BUHFOSPRSA-N,-3.954,361.98668,-49.2414,628.59505,7.00274,-2197.86207,-0.16176,-0.11955,-2197.90848,-0.16178,-0.12211,3059.096914112,-1665.44134,-0.11803,-0.041
24006,24167,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,VVXUVZGHHMJKDB-BUHFOSPRSA-N,-0.73,302.98048,-38.95066,540.17169,6.27707,-1665.43949,-0.13423,-0.04494,-1665.48464,-0.14613,-0.05233,1950.190161219,-1840.8513,-0.14796,-0.06666
24007,24168,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VXCNHKVLKGSOIB-BUHFOSPRSA-N,-1.617,453.77751,-49.44462,755.47691,8.04403,-4561.341,-0.1949,-0.13755,-4561.3963,-0.16857,-0.11814,5974.941418923,-1669.69856,-0.13448,-0.06738
24008,24169,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,VXLFXFRNCMFRDJ-BUHFOSPRSA-N,-3.718,294.9242,-35.37703,530.88579,6.20086,-1610.14282,-0.13368,-0.03948,-1610.18324,-0.14603,-0.04783,1793.331326191,-3937.92566,-0.18004,-0.13565
24009,24170,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,VXMOEDGWPMEHQJ-BUHFOSPRSA-N,-4.12,278.70144,-15.91681,505.54247,5.99287,-1642.54567,-0.13847,-0.05867,-1642.56208,-0.13856,-0.05934,1661.184960154,-2039.13784,-0.15465,-0.06747
24010,24171,c1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,VYICEGRFQDHEHY-BUHFOSPRSA-N,-6.058,380.9497,-67.37803,658.54296,7.24851,-2386.20407,-0.16405,-0.11511,-2386.27742,-0.15862,-0.11481,3531.182074815,-1669.70038,-0.12973,-0.05691
24011,24172,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,WAOZXALNDRKCGE-BUHFOSPRSA-N,-5.767,429.32604,-48.41672,742.99854,7.94162,-3937.93146,-0.18296,-0.13293,-3937.98442,-0.16677,-0.12069,4911.286381336,-1669.70209,-0.12572,-0.04594
24012,24173,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WFOFWFWJSJJWFI-BUHFOSPRSA-N,-0.857,401.01088,-50.56008,692.30722,7.52561,-3314.49751,-0.17138,-0.11394,-3314.55591,-0.15533,-0.10348,3741.936748569,-1665.44026,-0.12451,-0.03819
24013,24174,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)cc(F)c4F,WGSRYULIBZIXQK-BUHFOSPRSA-N,-5.955,274.7702,-31.68106,496.78622,5.92101,-1594.54529,-0.13757,-0.06578,-1594.58026,-0.13849,-0.05821,1675.142398406,-1554.84111,-0.12371,-0.04339
24014,24175,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)cc4,WHJPECOVDQZGGM-BUHFOSPRSA-N,-6.177,291.08173,-48.54288,523.02482,6.13635,-1820.01031,-0.13189,-0.06584,-1820.06537,-0.1346,-0.05787,2082.388858055,-1840.84591,-0.14598,-0.06406
24015,24176,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WHJRBNHUTKECPG-BUHFOSPRSA-N,-2.367,301.74454,-34.65486,539.25021,6.2695,-1665.44065,-0.13003,-0.03733,-1665.48436,-0.14167,-0.04606,1972.650381487,-2386.22061,-0.15898,-0.11266
24016,24177,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4N,WJKOLFVHBIANSI-BUHFOSPRSA-N,-3.797,280.48896,-39.37647,506.46764,6.00046,-1669.70097,-0.13643,-0.06499,-1669.74522,-0.13805,-0.05796,1804.157966881,-1610.14142,-0.12642,-0.03948
24017,24178,Fc1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,WKFCLMHKMYOADH-BUHFOSPRSA-N,-5.757,291.77008,-16.98816,525.94184,6.16028,-1840.84262,-0.14632,-0.06498,-1840.86109,-0.14092,-0.06001,1925.832231895,-3937.91843,-0.17883,-0.12495
24018,24179,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,WMFVMYDRWJNMBH-BUHFOSPRSA-N,-3.699,291.37376,-50.56924,523.30874,6.13868,-1820.00953,-0.13273,-0.06146,-1820.06647,-0.1373,-0.05775,2096.580648458,-4561.34717,-0.19239,-0.14325
24019,24180,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,WNAFDIZLTCQPIU-BUHFOSPRSA-N,-3.898,358.13139,-50.26045,618.81177,6.92245,-2197.84152,-0.15789,-0.10593,-2197.88931,-0.15862,-0.10932,3089.086793899,-1821.02759,-0.14984,-0.09325
24020,24181,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4,WOISMJDAXIBULN-BUHFOSPRSA-N,-4.52,278.69877,-16.62654,505.36268,5.9914,-1642.54863,-0.14005,-0.05483,-1642.56584,-0.13998,-0.05514,1657.942941878,-1669.70163,-0.12359,-0.04297
24021,24182,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WOKACQBSTHBNTK-BUHFOSPRSA-N,-1.569,284.75619,-16.34673,514.12624,6.06332,-1741.68851,-0.14303,-0.05822,-1741.70605,-0.14056,-0.05727,1801.012820883,-1744.85464,-0.12113,-0.04634
24022,24183,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WQMPADONBOVHPE-BUHFOSPRSA-N,-1.665,378.73056,-59.57458,648.46447,7.1658,-2386.22689,-0.16223,-0.1222,-2386.28603,-0.16331,-0.12666,3652.781928902,-2691.08254,-0.16238,-0.09286
24023,24184,c1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,WSVKBFNMUNDNFF-BUHFOSPRSA-N,-5.769,334.45854,-48.17957,587.28045,6.66368,-2009.41746,-0.1491,-0.10578,-2009.46808,-0.14709,-0.11098,2625.741955111,-1776.04055,-0.12828,-0.03998
24024,24185,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WVGJVPPPPCFPNF-BUHFOSPRSA-N,-1.757,284.89573,-16.26626,514.74068,6.06836,-1741.70308,-0.14522,-0.05603,-1741.72079,-0.14296,-0.05322,1800.598012573,-3937.92711,-0.17932,-0.12442
24025,24186,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,WWIMSGYSIIBJSN-BUHFOSPRSA-N,-4.606,301.5425,-54.43578,537.95399,6.25887,-1970.31378,-0.1246,-0.06248,-1970.375,-0.13099,-0.05751,2415.780101594,-2039.13923,-0.15485,-0.07469
24026,24187,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,WWSJIALFQAFWPI-BUHFOSPRSA-N,-3.769,393.87256,-41.26992,665.75263,7.30768,-3314.50889,-0.16669,-0.11558,-3314.55483,-0.1596,-0.1116,3955.314244659,-1744.85344,-0.12694,-0.05986
24027,24188,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,WXCHZCIPXKXHNZ-BUHFOSPRSA-N,-4.452,292.79752,-30.38172,525.01764,6.1527,-1610.14127,-0.13901,-0.04656,-1610.17534,-0.14859,-0.05305,1811.985238117,-4561.35707,-0.19213,-0.13994
24028,24189,c1cc(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,WXHWALFQITTWOA-BUHFOSPRSA-N,-4.007,272.33188,-17.2688,495.53635,5.91075,-1543.39284,-0.13464,-0.05744,-1543.41101,-0.1362,-0.05876,1518.66669595,-1642.5456,-0.13985,-0.05456
24029,24190,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(N)c4N,WXTOENSTMYQABM-BUHFOSPRSA-N,-4.019,317.17338,-38.22489,566.58259,6.49381,-1821.04048,-0.14684,-0.0925,-1821.07879,-0.14422,-0.09786,2084.622012729,-1895.16594,-0.11724,-0.04261
24030,24191,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4F,WZQMJVOBRKDJSV-BUHFOSPRSA-N,-6.16,278.6189,-17.18023,504.99991,5.98842,-1642.54935,-0.14069,-0.05545,-1642.56775,-0.14028,-0.05522,1656.443371659,-3314.5117,-0.16954,-0.11695
24031,24192,c1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,WZQTWLLZKBSTAB-BUHFOSPRSA-N,-5.59,317.1915,-39.52976,567.03053,6.49749,-1821.04278,-0.15044,-0.09472,-1821.08283,-0.1477,-0.09828,2083.713325381,-2574.61288,-0.16705,-0.12635
24032,24193,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,XAFHMHTYEJXOMZ-BUHFOSPRSA-N,-5.976,307.55728,-25.34757,547.43315,6.33666,-2067.65949,-0.14615,-0.08566,-2067.689,-0.14418,-0.08702,2141.17772369,-1665.44459,-0.13146,-0.03664
24033,24194,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,XAINJLTXYYGCIU-BUHFOSPRSA-N,-3.722,301.6946,-36.37343,539.44529,6.2711,-1665.44322,-0.13245,-0.03368,-1665.48435,-0.14443,-0.04289,1949.883714091,-4561.34536,-0.19067,-0.13828
24034,24195,O=C(O)c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,XAKJJRNJQNZBMC-BUHFOSPRSA-N,-4.757,379.39836,-60.00325,652.48231,7.19877,-2386.22911,-0.16629,-0.1326,-2386.29196,-0.16477,-0.13194,3563.431799521,-1744.85004,-0.12532,-0.0581
24035,24196,Nc1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,XBCVNVJPPXVPIP-BUHFOSPRSA-N,-4.006,293.43416,-31.84112,527.65234,6.17432,-1610.14095,-0.12738,-0.03975,-1610.18035,-0.13909,-0.04693,1804.840341436,-1665.4418,-0.13808,-0.03721
24036,24197,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,XBPOSPKTLIQSCB-BUHFOSPRSA-N,-3.326,291.85105,-48.53246,524.76455,6.15062,-1820.00882,-0.12623,-0.05348,-1820.06338,-0.13276,-0.05315,2082.921282632,-1744.8528,-0.12703,-0.05444
24037,24198,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)cc(c4)N,XFBYIGMOCLDPMH-BUHFOSPRSA-N,-4.0,301.19486,-52.51198,537.56453,6.25567,-1970.3173,-0.12611,-0.06422,-1970.3767,-0.13105,-0.05751,2401.931633598,-1610.14402,-0.13606,-0.03952
24038,24199,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4,XFYGCPLWXLJAEU-BUHFOSPRSA-N,-6.196,285.25419,-16.99706,515.40853,6.07384,-1741.69463,-0.14218,-0.06223,-1741.71315,-0.13907,-0.05947,1786.565526779,-5184.75969,-0.2005,-0.14939
24039,24200,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,XGLYEZCDMPMYQI-BUHFOSPRSA-N,-4.282,461.95465,-52.55236,760.37812,8.08425,-4561.33279,-0.18878,-0.13577,-4561.39253,-0.1702,-0.12223,6118.724838106,-1665.44218,-0.12109,-0.03674
24040,24201,O=S(=O)(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,XGWYFRWLVAHFKD-BUHFOSPRSA-N,-1.534,291.38982,-50.20267,522.59128,6.13279,-1820.00356,-0.12863,-0.06215,-1820.05905,-0.13428,-0.05792,2113.557400661,-1610.14325,-0.13833,-0.03726
24041,24202,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)c(F)c(F)c4,XHCHAOHSNMICQL-BUHFOSPRSA-N,-6.171,486.48207,-47.41039,800.10708,8.4103,-5184.74521,-0.19769,-0.1467,-5184.79836,-0.17428,-0.12849,7315.029258959,-1720.74128,-0.13054,-0.03714
24042,24203,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,XHCLRTUFCTZTRK-BUHFOSPRSA-N,-4.403,285.65234,-42.85546,513.57856,6.05882,-1744.85412,-0.1338,-0.06225,-1744.90181,-0.13773,-0.05797,1962.164434364,-1895.1652,-0.12301,-0.05652
24043,24204,c1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,XHZUGINNYMFWPM-BUHFOSPRSA-N,-4.416,357.97371,-53.85448,621.73637,6.94645,-2197.82828,-0.15546,-0.10889,-2197.88283,-0.15394,-0.11345,3086.388332962,-1820.00759,-0.12381,-0.05682
24044,24205,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,XIWPDECRYXETFA-BUHFOSPRSA-N,-3.991,312.82968,-36.68593,554.79492,6.39708,-1821.03883,-0.14461,-0.09491,-1821.07733,-0.14406,-0.1,2177.268927513,-1554.84295,-0.1366,-0.03823
24045,24206,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,XLLLHUDWMQHOTR-BUHFOSPRSA-N,-4.783,278.24278,-16.03331,505.28511,5.99076,-1642.54126,-0.13961,-0.05511,-1642.55785,-0.13979,-0.05238,1667.049706176,-2197.86285,-0.1617,-0.11946
24046,24207,Fc1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,XMXXYWTZIJWTDW-BUHFOSPRSA-N,-6.193,285.48701,-30.43469,517.50038,6.09101,-1554.84021,-0.12105,-0.0403,-1554.87544,-0.13129,-0.04575,1641.162198156,-1665.43952,-0.1342,-0.04495
24047,24208,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(c4)C(=O)O,XNAUXWOXNBZSTL-BUHFOSPRSA-N,-3.907,295.97844,-50.08239,530.06205,6.1941,-1895.16398,-0.12865,-0.06674,-1895.22068,-0.13161,-0.05784,2231.659203701,-4561.34074,-0.195,-0.13756
24048,24209,Nc1c(N)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,XNKSYIAGXAVSPX-BUHFOSPRSA-N,-4.224,285.71856,-16.49569,517.09691,6.0877,-1741.69991,-0.1417,-0.06165,-1741.71717,-0.13889,-0.05972,1783.732276808,-1610.14283,-0.13368,-0.03949
24049,24210,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XNNCGUUDYBVUNS-BUHFOSPRSA-N,-1.477,282.36501,-41.5681,510.94072,6.03717,-1669.69699,-0.12194,-0.04658,-1669.74298,-0.13013,-0.05409,1786.965763216,-1642.54572,-0.13841,-0.05869
24050,24211,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XOKBGOOPLLOXSR-BUHFOSPRSA-N,-0.823,292.90241,-30.7244,524.2359,6.14628,-1610.14087,-0.14076,-0.04739,-1610.17605,-0.14963,-0.05326,1821.154594862,-2386.20491,-0.16409,-0.11505
24051,24212,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,XQQDGTKIMQIQSM-BUHFOSPRSA-N,-4.564,304.41359,-15.06739,545.13565,6.3178,-2039.13606,-0.15321,-0.0705,-2039.15164,-0.14454,-0.06136,2229.04621828,-3937.93117,-0.18298,-0.13292
24052,24213,c1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,XRXFQIORKFHEFG-BUHFOSPRSA-N,-4.409,428.98829,-46.35957,720.93323,7.76054,-3937.92743,-0.18224,-0.13737,-3937.97992,-0.16508,-0.12453,4909.958858887,-3314.49747,-0.17138,-0.11392
24053,24214,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,XSPXWKVZRZVJAS-BUHFOSPRSA-N,-3.96,275.67,-31.62893,499.03692,5.93948,-1594.54407,-0.13162,-0.0563,-1594.57808,-0.13651,-0.05388,1679.127067986,-1594.54538,-0.13762,-0.06582
24054,24215,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(cc4)S(=O)(=O)O,XTZKOVQHCRRGTQ-BUHFOSPRSA-N,-2.879,276.2281,-29.63578,501.01266,5.9557,-1594.54661,-0.12667,-0.04695,-1594.57943,-0.1323,-0.051,1650.99127001,-1820.01048,-0.13191,-0.06583
24055,24216,Nc1c(N)c(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(N)c(N)cc4N,XUKVPMHJUSSHKA-BUHFOSPRSA-N,-3.82,263.83547,-18.91473,486.32465,5.83515,-914.36742,-0.21232,-0.1454,-914.3802,-0.22155,-0.15754,1374.617696776,-1665.4407,-0.13,-0.0373
24056,24217,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XVAIZGMFCXPGMN-BUHFOSPRSA-N,-1.477,290.85913,-38.67429,525.81391,6.15923,-1080.28811,-0.17537,-0.12309,-1080.32645,-0.18374,-0.14065,1760.543495007,-1669.70107,-0.13646,-0.06501
24057,24218,Fc1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4F,XVOOCHQRSHJZDE-BUHFOSPRSA-N,-5.991,391.98435,-42.4209,667.08636,7.31863,-2784.6185,-0.26023,-0.19721,-2784.65698,-0.24486,-0.18305,3846.95890363,-1840.84257,-0.14631,-0.06499
24058,24219,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4,XWEJRXNGBRPOHM-BUHFOSPRSA-N,-3.883,282.95268,-19.67095,514.85689,6.06931,-1211.82886,-0.22303,-0.15349,-1211.84214,-0.22581,-0.16024,1768.020376439,-1820.00961,-0.13268,-0.06144
24059,24220,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,XYBWQOJGHHZOLS-BUHFOSPRSA-N,-0.728,286.1588,-42.80867,510.9479,6.03723,-1214.99269,-0.1994,-0.14466,-1215.03283,-0.2041,-0.1541,1911.900012919,-2197.8424,-0.15789,-0.10594
24060,24221,Fc1ccc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,YALGJQCCIGNIHP-BUHFOSPRSA-N,-5.774,522.53604,-51.63729,829.30806,8.64995,-5278.23806,-0.29017,-0.23178,-5278.28737,-0.26651,-0.20788,8774.913381487,-1642.5487,-0.13996,-0.05483
24061,24222,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(O)c4O,YBNJAVUBOTYJDL-BUHFOSPRSA-N,-3.736,335.82418,-47.12192,588.51082,6.67377,-1479.55645,-0.23543,-0.17839,-1479.59523,-0.23861,-0.17537,2547.662968095,-1741.68851,-0.14306,-0.05821
24062,24223,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,YBUIAGNHMHBWSM-BUHFOSPRSA-N,-2.593,275.21642,-28.50225,493.50277,5.89406,-1064.67935,-0.20912,-0.15068,-1064.70249,-0.21207,-0.15828,1649.313212524,-2386.22769,-0.16225,-0.12227
24063,24224,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(C(=O)O)c4C(=O)O,YCHFIPYUMXUFLT-BUHFOSPRSA-N,-3.44,288.50198,-46.67135,519.92278,6.11089,-1290.15596,-0.18924,-0.13604,-1290.20205,-0.19811,-0.14932,2063.851556772,-2009.41823,-0.1491,-0.10578
24064,24225,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,YCUMLOWQTLASRW-BUHFOSPRSA-N,-4.021,284.43581,-19.03814,516.69952,6.08443,-1211.82029,-0.22257,-0.15729,-1211.83236,-0.2247,-0.16232,1757.443543819,-1741.70304,-0.14518,-0.05597
24065,24226,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,YDBBALVGOANMLV-BUHFOSPRSA-N,-0.731,291.79296,-37.5361,522.42934,6.13146,-1080.2859,-0.17268,-0.12958,-1080.32113,-0.18227,-0.14642,1775.703000368,-1970.31363,-0.12459,-0.06247
24066,24227,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,YDGXBGQRSLZDCA-BUHFOSPRSA-N,-3.956,289.21837,-43.59899,513.88954,6.06137,-1290.1624,-0.20058,-0.14188,-1290.20273,-0.20278,-0.14921,2073.354965861,-3314.50889,-0.16675,-0.11557
24067,24228,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,YDZBMEQJZCCPJI-BUHFOSPRSA-N,-3.949,283.98593,-37.2605,517.94166,6.09463,-1024.97452,-0.17677,-0.12675,-1025.00988,-0.18399,-0.14576,1611.456845719,-1610.14113,-0.13899,-0.04658
24068,24229,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,YFNGZEMBUOAMJL-BUHFOSPRSA-N,-3.971,484.71156,-46.45959,791.58865,8.34039,-4654.83364,-0.28132,-0.21989,-4654.87685,-0.26019,-0.20015,7300.905257801,-1543.39257,-0.13465,-0.05748
24069,24230,Nc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4N,YGBBGPQQCSXMNO-BUHFOSPRSA-N,-4.17,287.5735,-41.45089,511.38154,6.04079,-1290.1658,-0.1977,-0.14843,-1290.20334,-0.19967,-0.15277,2086.187404068,-1821.04078,-0.14683,-0.09249
24070,24231,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,YISPKSHFLOVJSQ-BUHFOSPRSA-N,-0.857,333.87771,-61.42076,579.08247,6.5964,-1356.80136,-0.16116,-0.11229,-1356.86186,-0.17267,-0.13082,2536.848273917,-1642.54939,-0.14066,-0.05545
24071,24232,Nc1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,YKAHYEBNDLEQOS-BUHFOSPRSA-N,-4.087,281.62094,-33.6389,511.64966,6.04299,-1024.98927,-0.18849,-0.12494,-1025.02119,-0.19713,-0.141,1631.0370593,-1821.04312,-0.15053,-0.0947
24072,24233,c1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,YKJLWPJIZLGWLL-BUHFOSPRSA-N,-4.172,288.67426,-42.19505,514.98554,6.07037,-1290.15324,-0.19412,-0.1434,-1290.19339,-0.19903,-0.15336,2083.964249768,-2067.65934,-0.14616,-0.08565
24073,24234,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)c(c4)N,YKPLZBUKXLSIIM-BUHFOSPRSA-N,-4.054,278.17615,-32.80761,501.61834,5.96067,-1139.84707,-0.20154,-0.14461,-1139.87531,-0.20538,-0.15293,1788.417968456,-1665.44321,-0.13245,-0.03369
24074,24235,c1c(O)c(O)c(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,YMVRIQNMEYXVEG-BUHFOSPRSA-N,-3.793,410.16948,-77.57705,692.82199,7.52983,-2044.70899,-0.23679,-0.17354,-2044.77772,-0.24132,-0.17755,4039.826345666,-2386.23007,-0.16626,-0.13259
24075,24236,c1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,YOUXDDSBSJPLAG-BUHFOSPRSA-N,-3.72,308.37613,-49.36846,545.26925,6.3189,-1190.89444,-0.17107,-0.11772,-1190.94404,-0.17916,-0.13637,2056.681382372,-1610.14092,-0.12737,-0.03975
24076,24237,c1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4N,YQQSEMBTPQUAJR-BUHFOSPRSA-N,-4.68,296.58567,-18.60788,534.48331,6.23038,-1410.11278,-0.22799,-0.16396,-1410.12401,-0.22659,-0.16555,2048.240406978,-1820.00886,-0.1262,-0.05346
24077,24238,O=C(O)c1ccc(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(C(=O)O)cc4C(=O)O,YRUJLTDIKQCXMR-BUHFOSPRSA-N,-4.182,436.71684,-53.13641,746.38953,7.96945,-3408.03561,-0.27234,-0.21314,-3408.08538,-0.25296,-0.19421,4731.406692228,-1970.31726,-0.12614,-0.06422
24078,24239,Nc1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(N)cc4,YSIPSTOZFSJATR-BUHFOSPRSA-N,-3.974,297.49571,-17.97106,532.60622,6.21498,-1410.11118,-0.23085,-0.16336,-1410.12155,-0.22999,-0.16515,2050.107990798,-1741.69457,-0.1422,-0.06225
24079,24240,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YSOLSZSHXBJMME-BUHFOSPRSA-N,-0.931,287.00378,-40.78204,512.8344,6.05271,-1290.16745,-0.19735,-0.14686,-1290.20434,-0.20162,-0.15349,2073.175034648,-4561.33251,-0.18879,-0.13581
24080,24241,c1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,YVDJGOFCRYTUCL-BUHFOSPRSA-N,-4.232,425.2308,-45.90787,714.27136,7.70586,-3408.03192,-0.2645,-0.20146,-3408.07383,-0.24897,-0.18683,4843.425808354,-1820.0037,-0.12869,-0.06216
24081,24242,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,YXCYTQDEFOZHFE-BUHFOSPRSA-N,-5.874,269.47977,-23.77633,489.37494,5.86019,-989.52336,-0.20931,-0.14822,-989.54133,-0.2149,-0.15798,1510.356558311,-5184.74524,-0.19785,-0.14674
24082,24243,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)c(cc4)C(=O)O,YXESRYAJUYSURJ-BUHFOSPRSA-N,-3.896,367.00432,-57.89028,630.99758,7.02245,-1667.94888,-0.2352,-0.16781,-1667.99776,-0.23999,-0.17059,2956.664777427,-1744.8542,-0.13383,-0.06226
24083,24244,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZAAMSNKPACWQNY-BUHFOSPRSA-N,-1.577,291.57339,-40.63779,527.44106,6.17259,-1080.28925,-0.17722,-0.12178,-1080.32979,-0.189,-0.14086,1756.639793777,-2197.82909,-0.1555,-0.1089
24084,24245,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZABZPFXKGWTSLO-BUHFOSPRSA-N,-2.93,284.62072,-18.56332,511.971,6.04563,-1211.81513,-0.2236,-0.15659,-1211.82702,-0.22659,-0.16273,1775.019234884,-1821.03933,-0.14457,-0.09491
24085,24246,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4,ZALISWXZBCSXRL-BUHFOSPRSA-N,-4.542,441.8023,-53.62294,740.91718,7.92454,-3408.02616,-0.26932,-0.19997,-3408.07695,-0.25087,-0.18112,4755.941142442,-1642.54136,-0.13964,-0.05511
24086,24247,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,ZAYJUGLAKISCKZ-BUHFOSPRSA-N,-3.71,420.79137,-40.10351,719.52363,7.74897,-3408.0287,-0.26769,-0.20628,-3408.06473,-0.24876,-0.18896,5017.163191608,-1554.84018,-0.12109,-0.04031
24087,24248,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)c(N)ccc4N,ZBLKXGULZWJOIA-BUHFOSPRSA-N,-3.958,286.1862,-40.38854,514.43581,6.06586,-1290.16391,-0.19395,-0.14356,-1290.20156,-0.19897,-0.15301,2084.627247628,-1895.1641,-0.12869,-0.06673
24088,24249,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(c4)O,ZCGAFUSIEPZWGI-BUHFOSPRSA-N,-4.469,280.25389,-42.30355,511.9022,6.04506,-1139.83611,-0.19865,-0.13841,-1139.87641,-0.20835,-0.15347,1744.602694712,-1741.69992,-0.14164,-0.06166
24089,24250,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,ZDDSNJCDKOKOGQ-BUHFOSPRSA-N,-6.186,290.70684,-18.63572,520.44007,6.11513,-1310.96511,-0.22601,-0.15916,-1310.97696,-0.22713,-0.16391,1924.158803805,-1669.69701,-0.12191,-0.04658
24090,24251,Oc1cc(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,ZDFXNBPLTZEZDC-BUHFOSPRSA-N,-3.7,478.39548,-49.30534,787.24881,8.30477,-4654.8239,-0.28517,-0.22923,-4654.87134,-0.26203,-0.20442,7429.13311625,-1610.14085,-0.14076,-0.04738
24091,24252,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,ZDJXCNMEMKCABA-BUHFOSPRSA-N,-4.09,448.05772,-44.486,743.48039,7.94558,-4031.42629,-0.27366,-0.21253,-4031.46761,-0.2545,-0.19253,5996.123758982,-2039.13616,-0.15339,-0.07062
24092,24253,c1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4F,ZEFBQQMAOFVIOI-BUHFOSPRSA-N,-5.814,374.55061,-33.47613,640.63199,7.10152,-2784.59724,-0.24026,-0.17925,-2784.62529,-0.23462,-0.17577,3999.329541927,-3937.92708,-0.18225,-0.13729
24093,24254,Fc1c(F)c(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZEFQFTAGASANRZ-BUHFOSPRSA-N,-6.112,381.56501,-66.66485,664.66099,7.29872,-1856.31636,-0.23947,-0.17646,-1856.37463,-0.24029,-0.17733,3423.953126111,-1594.54419,-0.13164,-0.05634
24094,24255,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,ZEGUXPNVTOJKQR-BUHFOSPRSA-N,-3.405,280.60221,-33.89408,501.50342,5.95972,-1139.83897,-0.20753,-0.14555,-1139.86841,-0.21056,-0.15383,1782.260645168,-1594.54665,-0.12665,-0.04691
24095,24256,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZETDOIGLYIGNCZ-BUHFOSPRSA-N,-4.509,291.22182,-19.21803,521.45047,6.12342,-1310.96981,-0.22439,-0.16186,-1310.98231,-0.22516,-0.16591,1914.401566801,-914.36745,-0.21239,-0.14545
24096,24257,Fc1cc(F)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(F)ccc4,ZFQSICGQRJWMRR-BUHFOSPRSA-N,-5.874,416.85072,-38.4233,704.76272,7.62783,-3408.0331,-0.2555,-0.19295,-3408.06671,-0.24632,-0.18019,4771.194618513,-1080.28823,-0.17539,-0.1231
24097,24258,Oc1c(O)cc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,ZFWRITARZJWEDE-BUHFOSPRSA-N,-3.596,336.41843,-46.32352,596.9923,6.74338,-1479.5594,-0.23774,-0.18144,-1479.59693,-0.23868,-0.17855,2486.065305128,-2784.61856,-0.26027,-0.19725
24098,24259,c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZHNPLWXAUMZKFD-BUHFOSPRSA-N,-2.463,361.29862,-56.46061,620.37661,6.93529,-1667.94808,-0.24072,-0.18312,-1667.99531,-0.24303,-0.17851,3008.832279825,-1211.8287,-0.22304,-0.15348
24099,24260,c1c(N)c(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZHTAONGABDBDGU-BUHFOSPRSA-N,-4.199,291.55951,-37.64262,521.39075,6.12293,-1080.29267,-0.18091,-0.12324,-1080.3297,-0.19179,-0.14082,1777.816798485,-1214.99271,-0.19942,-0.1447
24100,24261,c1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZKCCOQZQEQKXDS-BUHFOSPRSA-N,-5.588,416.10175,-40.41824,693.07345,7.5319,-3408.01049,-0.25579,-0.19204,-3408.04622,-0.24441,-0.18087,5004.413872171,-5278.23821,-0.29016,-0.23183
24101,24262,c1cc(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,ZKCMHNSINIOMRL-BUHFOSPRSA-N,-4.857,339.21022,-28.37503,583.83627,6.63541,-2161.19895,-0.23433,-0.17032,-2161.22185,-0.23141,-0.16981,2995.096779833,-1479.5565,-0.23544,-0.17838
24102,24263,Fc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(F)c4,ZKIVONHKVICTQB-BUHFOSPRSA-N,-5.787,468.40788,-50.87969,768.95389,8.15463,-4031.43228,-0.27423,-0.20789,-4031.48085,-0.25456,-0.18585,5991.865718165,-1064.67919,-0.20913,-0.15063
24103,24264,O=C(O)c(c1)ccc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)C(=O)O,ZLNHDKAVMHFMSF-BUHFOSPRSA-N,-4.864,318.30816,-51.17022,556.16915,6.40835,-1246.20886,-0.1616,-0.10807,-1246.26014,-0.17296,-0.12638,2226.473401243,-1290.15595,-0.1893,-0.13603
24104,24265,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)ccc4,ZLRMQKVPDBKMDG-BUHFOSPRSA-N,-4.114,283.8272,-37.07927,517.21164,6.08864,-1024.9826,-0.19498,-0.12105,-1025.02057,-0.20471,-0.13928,1612.684725243,-1211.81999,-0.22255,-0.15726
24105,24266,c1cc(N)c(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(N)c4N,ZLUVTMAOYLQUAO-BUHFOSPRSA-N,-3.999,407.56634,-78.68484,693.8688,7.53842,-2044.70642,-0.23861,-0.17295,-2044.77628,-0.24174,-0.17671,4006.198888488,-1080.28598,-0.17278,-0.12964
24106,24267,O=C(O)c1c(C(=O)O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,ZNBUZWKZYKKVCY-BUHFOSPRSA-N,-3.869,354.64776,-55.01591,611.74227,6.86443,-1667.93974,-0.24393,-0.19662,-1667.98646,-0.243,-0.18691,3051.750498051,-1290.16243,-0.2006,-0.14191
24107,24268,Nc1ccc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,ZOOSKOVZXRKQPW-BUHFOSPRSA-N,-4.227,357.09253,-54.61971,625.82193,6.97998,-1667.95152,-0.24702,-0.19998,-1667.99708,-0.24451,-0.18916,2950.112697633,-1024.97456,-0.17675,-0.12671
24108,24269,c1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,ZOSPGHJBTDYSAF-BUHFOSPRSA-N,-3.701,290.97403,-34.30609,519.65047,6.10865,-1080.28476,-0.17963,-0.1315,-1080.31716,-0.1854,-0.14709,1780.224859751,-4654.83402,-0.28137,-0.21996
24109,24270,Oc1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(O)c4O,ZPICBNHBARYMJI-BUHFOSPRSA-N,-3.598,379.07256,-33.57052,668.3284,7.32882,-2784.61657,-0.2531,-0.19287,-2784.64423,-0.2392,-0.184,3992.100379273,-1290.1652,-0.19769,-0.14847
24110,24271,Fc1c(F)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,ZPKXNQNRRBMHCG-BUHFOSPRSA-N,-6.229,319.31167,-51.37809,559.28496,6.43392,-1246.19889,-0.16737,-0.11242,-1246.25132,-0.17883,-0.13122,2212.120391422,-1356.80143,-0.16116,-0.11233
24111,24272,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZQQUBMLWZKDMQC-BUHFOSPRSA-N,-0.69,338.74426,-30.72953,590.30792,6.68852,-2161.20443,-0.24907,-0.18713,-2161.22953,-0.23715,-0.17882,2983.976519152,-1024.98934,-0.18855,-0.125
24112,24273,Oc1ccc(O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)cc4O,ZRFVNKWQLFRBAC-BUHFOSPRSA-N,-3.801,341.39395,-47.88994,600.22867,6.76994,-1479.55511,-0.23158,-0.16553,-1479.59435,-0.23394,-0.1698,2490.448090903,-1290.15317,-0.19412,-0.14337
24113,24274,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZRIZVMPPZCUAEZ-BUHFOSPRSA-N,-0.838,421.61886,-44.9068,714.74308,7.70974,-3408.01098,-0.25203,-0.1902,-3408.05171,-0.24291,-0.1813,4846.455120605,-1139.84703,-0.20158,-0.14461
24114,24275,Oc1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)cc(O)c4O,ZSUOIBPEVZMASA-BUHFOSPRSA-N,-3.926,303.50149,-18.68619,537.96665,6.25897,-1509.26036,-0.22848,-0.16843,-1509.27185,-0.226,-0.16912,2214.346672546,-2044.70922,-0.23672,-0.17351
24115,24276,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)cccc4C(=O)O,ZTDXQUJOEMUOJT-BUHFOSPRSA-N,-4.091,381.45458,-66.02712,647.11004,7.15469,-1856.32652,-0.24201,-0.18523,-1856.38374,-0.24446,-0.18039,3523.722881247,-1190.89425,-0.17109,-0.11772
24116,24277,O=C(O)c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(C(=O)O)ccc4,ZVAUSNFAZVVMSJ-BUHFOSPRSA-N,-4.604,359.51039,-56.40703,615.4271,6.89467,-1667.93725,-0.23832,-0.18223,-1667.98511,-0.23991,-0.17941,3036.485709379,-1410.11254,-0.22799,-0.16397
24117,24278,c1cc(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZVMOSNAUTFBLRM-BUHFOSPRSA-N,-5.843,290.61418,-19.19713,523.38481,6.1393,-1310.97,-0.22392,-0.16205,-1310.98224,-0.22444,-0.16556,1901.902179138,-3408.03568,-0.27237,-0.21317
24118,24279,c1cc(N)cc(c12)N/C(S2)=C(/N3)Sc(c34)ccc(c4)N,ZXMWPTQAHVPSFL-BUHFOSPRSA-N,-4.626,290.13998,-19.6466,521.95164,6.12754,-1310.97584,-0.22556,-0.1578,-1310.98898,-0.2264,-0.16265,1913.992559221,-1410.11086,-0.23086,-0.16337
24119,24280,Oc1c(O)c(O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)c(O)c(c4)O,ZXXGQPIYSNZSIY-BUHFOSPRSA-N,-3.739,318.32062,-51.25739,557.18767,6.41671,-1246.2004,-0.15316,-0.11466,-1246.25218,-0.16558,-0.13266,2224.150669482,-1290.167,-0.19727,-0.14684
24120,24281,c1c(F)cc(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)cc4,ZXXVORINVCKUBF-BUHFOSPRSA-N,-6.093,281.3159,-36.46763,508.10433,6.0139,-1215.00876,-0.19755,-0.15081,-1215.04011,-0.20174,-0.15724,1916.335191325,-3408.03191,-0.26447,-0.20146
24121,24282,c1c(O)ccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)cc4O,ZYCVMRIAGXLDCO-BUHFOSPRSA-N,-4.448,382.94331,-67.38088,657.08979,7.23659,-1856.31542,-0.23499,-0.17031,-1856.37401,-0.23635,-0.17416,3522.400547202,-989.52337,-0.20933,-0.14816
24122,24283,Nc1c(N)cc(N)c(c12)N/C(S2)=C(/N3)Sc(c34)cccc4,ZYUYRMZAALQYHP-BUHFOSPRSA-N,-4.189,313.51607,-38.67999,555.37575,6.40184,-1291.14731,-0.22095,-0.15731,-1291.17901,-0.22732,-0.16617,2148.033799558,-1667.94896,-0.23538,-0.16782
24123,24284,c1c(F)c(F)c(F)c(c12)N/C(S2)=C(/N3)Sc(c34)cc(F)c(F)c4F,ZZLGNBFDEXDATG-BUHFOSPRSA-N,-6.146,428.97125,-45.24637,733.33896,7.86235,-3408.04133,-0.26863,-0.20578,-3408.08249,-0.25104,-0.18899,4713.086555152,-1080.28934,-0.17722,-0.12175
24124,24285,c1cc(S(=O)(=O)O)cc(c12)N/C(S2)=C(/N3)Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ZZSSIIVKLIQFMG-BUHFOSPRSA-N,-1.568,309.0745,-45.2757,542.73456,6.2981,-1190.88906,-0.17134,-0.12445,-1190.93307,-0.17826,-0.14096,2079.745674922,-1211.81479,-0.22365,-0.15663
24125,24286,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)c(O)ccc4O,ZZTFTBWROFMMTD-BUHFOSPRSA-N,-4.563,283.90868,-41.75387,511.39385,6.04089,-1215.00038,-0.19857,-0.1438,-1215.03909,-0.20351,-0.15297,1914.112800551,-3408.02619,-0.26934,-0.19999
24126,24287,c1cccc(c12)N/C(S2)=C(/N3)Sc(c34)cc(O)c(c4)O,ZZUWXAXJPVLPEJ-BUHFOSPRSA-N,-4.534,292.28069,-46.12531,521.15018,6.12096,-1365.31603,-0.19162,-0.14508,-1365.35993,-0.19658,-0.15303,2238.070575336,-3408.0287,-0.26773,-0.20628
24127,24288,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,PSTIOGKLHJGWNJ-FOCLMDBBSA-N,-4.957,430.70915,-86.95419,720.89134,7.76019,-2233.08574,-0.23883,-0.17614,-2233.16345,-0.24185,-0.17949,4616.644340712,-1290.16357,-0.19394,-0.14355
24128,24289,c1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,AAGVXGXOBLVJHQ-FOCLMDBBSA-N,-5.003,297.97407,-18.01193,533.43548,6.22178,-1410.11491,-0.22903,-0.16594,-1410.12522,-0.22766,-0.16717,2044.566973514,-1139.83594,-0.19866,-0.13845
24129,24290,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,ABECIOLGGZJSCM-FOCLMDBBSA-N,-1.409,286.57285,-45.10418,512.51578,6.0501,-1214.98687,-0.1984,-0.14886,-1215.02997,-0.20334,-0.15829,1906.013209171,-1310.96486,-0.22598,-0.15915
24130,24291,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,ACXHXJOPKQGULJ-FOCLMDBBSA-N,-5.616,489.55921,-48.71717,814.33591,8.52707,-4654.83698,-0.27785,-0.21613,-4654.88165,-0.25883,-0.19668,7289.408982024,-4654.82391,-0.28518,-0.22922
24131,24292,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,ADIBQUBZRLRRDS-FOCLMDBBSA-N,-3.716,444.84868,-44.09076,746.46997,7.97011,-4031.41651,-0.27381,-0.21659,-4031.45763,-0.25374,-0.19799,6291.30496732,-4031.42613,-0.27368,-0.21252
24132,24293,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ADIFDCKQYLNQOA-ZHACJKMWSA-N,-0.757,275.07134,-33.10834,499.33774,5.94195,-1064.68233,-0.2065,-0.14271,-1064.71152,-0.21385,-0.15404,1631.67657098,-2784.59736,-0.24036,-0.17923
24133,24294,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,AFHFAMVGELVTEX-FOCLMDBBSA-N,-4.088,310.11686,-48.84448,550.78096,6.36413,-1190.88828,-0.15692,-0.11924,-1190.93838,-0.16952,-0.13848,2046.302827404,-1856.31679,-0.23947,-0.17646
24134,24295,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,AFRQKVDFKNYQHE-FOCLMDBBSA-N,-4.375,281.89708,-36.52506,505.65572,5.9938,-1215.00697,-0.19803,-0.15204,-1215.03851,-0.20105,-0.15702,1929.748207814,-1139.83888,-0.20754,-0.14557
24135,24296,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,AGLICQAPPOVVHZ-FOCLMDBBSA-N,-3.751,302.99852,-18.02618,544.17735,6.30994,-1509.25978,-0.23215,-0.16608,-1509.26992,-0.22937,-0.16606,2194.802645991,-1310.96952,-0.22439,-0.16186
24136,24297,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,AHRNDPRRDXBPKB-FOCLMDBBSA-N,-5.422,315.27244,-38.48047,558.72418,6.42932,-1291.15995,-0.22685,-0.15837,-1291.1908,-0.23132,-0.16429,2102.286109465,-3408.03301,-0.25568,-0.19303
24137,24298,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,AILOYGUFLPKWHH-FOCLMDBBSA-N,-4.949,289.24037,-47.04441,518.72214,6.10103,-1290.15654,-0.18781,-0.14367,-1290.20078,-0.19567,-0.15332,2051.676268055,-1479.55944,-0.23778,-0.18144
24138,24299,Oc1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,AJPDEKBFBVVLAR-FOCLMDBBSA-N,-3.744,280.106,-42.71026,511.76088,6.0439,-1139.84129,-0.20146,-0.13413,-1139.88224,-0.2095,-0.14938,1745.972696718,-1667.94809,-0.24089,-0.18309
24139,24300,c1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,AKPKJFMRXLDPBW-FOCLMDBBSA-N,-4.65,280.80704,-41.39953,507.86049,6.01189,-1139.83593,-0.19721,-0.14189,-1139.87514,-0.20513,-0.15403,1757.880025097,-1080.29272,-0.18094,-0.12323
24140,24301,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ALHRRFHYPXRNPL-VAWYXSNFSA-N,-0.833,284.35345,-19.0243,516.22186,6.08051,-1211.82276,-0.2253,-0.15489,-1211.83484,-0.22822,-0.16063,1758.166498457,-3408.01057,-0.25578,-0.19205
24141,24302,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,ALJHVFXIPXJFHD-FOCLMDBBSA-N,-3.621,407.78279,-75.44326,688.95966,7.49814,-2044.71026,-0.24181,-0.18941,-2044.77618,-0.2439,-0.1865,4043.436917424,-2161.19897,-0.2343,-0.17032
24142,24303,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)c(N)c4N,ALRRGHTZUIVNJU-FOCLMDBBSA-N,-4.68,514.73843,-52.38767,876.11819,9.03411,-5278.22372,-0.29312,-0.23684,-5278.2737,-0.26767,-0.20985,8716.76654292,-4031.43205,-0.27424,-0.20789
24143,24304,c1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,AMCSYSGBTZJIHE-FOCLMDBBSA-N,-4.79,414.20669,-39.6005,688.52883,7.4946,-3408.02264,-0.25069,-0.18968,-3408.05817,-0.24449,-0.179,4900.310117112,-1246.20842,-0.16163,-0.10812
24144,24305,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,AMHDLDZBCSLIOD-FOCLMDBBSA-N,-3.656,484.23708,-48.90438,789.59715,8.32405,-4654.82624,-0.27988,-0.21872,-4654.87269,-0.25909,-0.19758,7254.889767792,-1024.9827,-0.19494,-0.12102
24145,24306,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,ANYPXJPJFNCLAN-FOCLMDBBSA-N,-4.264,405.30145,-37.05528,675.87082,7.39072,-3407.98712,-0.24386,-0.18432,-3408.02062,-0.23646,-0.1808,5216.255712353,-2044.70682,-0.23861,-0.17297
24146,24307,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,AODKUCZOYPIZQB-FOCLMDBBSA-N,-2.796,317.19842,-50.57548,553.80244,6.38893,-1246.19751,-0.15981,-0.11799,-1246.2471,-0.17099,-0.13486,2232.712290697,-1667.93982,-0.24393,-0.19662
24147,24308,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,APOJKGNEKUHEMU-FOCLMDBBSA-N,-4.998,290.86672,-18.62285,526.13129,6.16184,-1310.96688,-0.22556,-0.16176,-1310.97799,-0.22569,-0.16456,1894.833806091,-1667.95153,-0.24696,-0.20002
24148,24309,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,APXPBIOELYZHKV-FOCLMDBBSA-N,-5.695,297.29797,-18.58864,530.87577,6.20078,-1410.11254,-0.22791,-0.16378,-1410.12397,-0.22712,-0.16616,2060.454761023,-1080.28482,-0.17963,-0.13146
24149,24310,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,ARBSNSXYUYRBBL-FOCLMDBBSA-N,-1.152,289.32336,-28.94667,517.36604,6.0899,-1102.7614,-0.21872,-0.15118,-1102.78367,-0.22573,-0.16065,1750.554848409,-2784.61651,-0.25304,-0.19283
24150,24311,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4,AUIUMMOVWXWMEU-FOCLMDBBSA-N,-5.792,490.57899,-50.27645,812.23625,8.50984,-4654.83659,-0.28452,-0.22415,-4654.88396,-0.26226,-0.19856,7294.256115773,-1246.19845,-0.16739,-0.1124
24151,24312,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,AUJQFLYHHLFRQF-FOCLMDBBSA-N,-3.603,277.73411,-19.61231,510.546,6.03393,-1112.67832,-0.21946,-0.15324,-1112.69109,-0.22362,-0.16016,1609.714318229,-2161.20442,-0.24907,-0.18716
24152,24313,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,AULCQJLKSUMCFJ-CCEZHUSRSA-N,-1.192,419.48024,-41.30075,698.63478,7.57754,-3408.02849,-0.26856,-0.20406,-3408.06563,-0.25014,-0.18505,4912.765975947,-1479.55517,-0.23151,-0.16539
24153,24314,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,AUSHPSMNSRMQTN-FOCLMDBBSA-N,-4.777,294.78145,-48.68162,523.10291,6.13699,-1365.31056,-0.19055,-0.14695,-1365.35712,-0.19537,-0.15369,2215.523798926,-3408.01109,-0.25204,-0.19018
24154,24315,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,AVHOPYPJSLDRGL-FOCLMDBBSA-N,-3.669,298.48102,-43.1835,535.67841,6.24019,-1135.60126,-0.17076,-0.11716,-1135.64405,-0.1814,-0.1358,1909.272104702,-1509.26015,-0.2285,-0.1684
24155,24316,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,AVLOTNNIBARFEX-FOCLMDBBSA-N,-4.949,334.07185,-47.05462,584.29458,6.63917,-1479.5453,-0.23307,-0.1776,-1479.58469,-0.23597,-0.17645,2575.83524307,-1856.32693,-0.24197,-0.18525
24156,24317,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,AVXBQGOFEMUJRU-FOCLMDBBSA-N,-5.625,283.23424,-41.45482,512.87352,6.05304,-1215.00716,-0.19875,-0.13765,-1215.04612,-0.20495,-0.14983,1903.725407293,-1667.93729,-0.23816,-0.18213
24157,24318,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,AWUPTKGELWGASC-FOCLMDBBSA-N,-1.151,284.91312,-19.18321,517.42508,6.09039,-1211.82404,-0.22156,-0.15984,-1211.83613,-0.22366,-0.1646,1751.682926577,-1310.96975,-0.2239,-0.16203
24158,24319,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,AZJRMHYLUGMLST-CCEZHUSRSA-N,-1.044,299.73468,-40.84655,533.67944,6.22379,-1135.59232,-0.1814,-0.12318,-1135.63187,-0.19012,-0.13972,1919.467972883,-1310.97562,-0.22557,-0.1578
24159,24320,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,BACHKYMVWUWONQ-FOCLMDBBSA-N,-3.667,485.73708,-50.82753,792.57064,8.34845,-4654.82476,-0.28531,-0.22713,-4654.87419,-0.26148,-0.20212,7500.103651104,-1246.20018,-0.15316,-0.11466
24160,24321,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,BADHNPOCNUQUCJ-FOCLMDBBSA-N,-4.1,382.09829,-65.54911,656.56852,7.23231,-1856.32929,-0.24118,-0.18708,-1856.38575,-0.24365,-0.18266,3471.323229478,-1215.00876,-0.19755,-0.15077
24161,24322,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,BBNHCXDQKFLSDO-FOCLMDBBSA-N,-5.594,309.01246,-48.02805,548.00399,6.34134,-1190.8856,-0.16919,-0.12327,-1190.93292,-0.17821,-0.14122,2057.841020825,-1856.31581,-0.23501,-0.17029
24162,24323,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BGRUUMDICBGMDC-ZHACJKMWSA-N,-0.798,461.21158,-47.21092,774.71934,8.20195,-4031.44409,-0.28112,-0.22129,-4031.48802,-0.25794,-0.19693,6118.064054755,-1291.14737,-0.2209,-0.15725
24163,24324,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BHEAGFOGHAVFGA-OUKQBFOZSA-N,-0.869,300.44095,-47.33978,540.84884,6.28262,-1135.59632,-0.17828,-0.11338,-1135.64462,-0.19048,-0.13376,1891.664890337,-3408.04143,-0.26871,-0.20587
24164,24325,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,BIJLVQSMHWMEHC-BUHFOSPRSA-N,-1.292,270.75189,-19.20102,498.86871,5.9381,-1013.52413,-0.21717,-0.14817,-1013.53683,-0.22397,-0.15785,1491.278691735,-1190.88897,-0.17136,-0.12437
24165,24326,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,BISXCBYQHLUPDU-FOCLMDBBSA-N,-3.317,290.00257,-18.68455,522.31364,6.13051,-1310.96568,-0.22603,-0.15937,-1310.97739,-0.22692,-0.16354,1912.363654989,-1215.00042,-0.19857,-0.1438
24166,24327,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,BKRCCSSEMKILPK-FOCLMDBBSA-N,-4.286,454.25495,-43.41197,749.4266,7.99438,-4031.43409,-0.26621,-0.20439,-4031.47391,-0.25155,-0.18578,6063.015964468,-1365.31597,-0.19159,-0.14503
24167,24328,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,BLULJTFTALMYAV-FOCLMDBBSA-N,-5.799,297.14571,-18.51237,532.30418,6.2125,-1410.11456,-0.23064,-0.16135,-1410.1259,-0.22994,-0.16411,2061.719588459,-2233.08598,-0.23881,-0.17617
24168,24329,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BMVSWLMIWPAWQW-CCEZHUSRSA-N,-1.276,327.14414,-56.63234,570.56622,6.52651,-1301.49503,-0.1653,-0.11465,-1301.55201,-0.17591,-0.13367,2365.287360947,-1410.11458,-0.22902,-0.16591
24169,24330,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,BOCBACIMHRPERC-FOCLMDBBSA-N,-4.139,425.78721,-45.71375,716.25375,7.72213,-3408.02342,-0.26102,-0.19535,-3408.06537,-0.24745,-0.17973,4836.220447047,-1214.98686,-0.1984,-0.14882
24170,24331,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,BOTQCAGVUJKXLV-FOCLMDBBSA-N,-3.555,292.80122,-42.49046,530.93224,6.20124,-1080.28323,-0.18283,-0.1192,-1080.32686,-0.19161,-0.13881,1743.271748052,-4654.83696,-0.2779,-0.2162
24171,24332,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,BPLHMSRDBHETHM-FOCLMDBBSA-N,-4.951,295.8865,-18.98569,535.16214,6.23595,-1410.12462,-0.22995,-0.1603,-1410.13636,-0.22903,-0.16275,2043.087551378,-4031.41639,-0.2738,-0.21658
24172,24333,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,BPSYHRVNSVDVDS-BUHFOSPRSA-N,-1.04,283.41328,-36.90878,508.32402,6.0157,-1215.00423,-0.20307,-0.14515,-1215.03726,-0.20549,-0.15397,1923.180664453,-1064.68217,-0.20653,-0.14276
24173,24334,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BSESDICPQAAXDK-CCEZHUSRSA-N,-1.429,306.69709,-45.56769,542.27158,6.2943,-1190.89885,-0.16818,-0.12029,-1190.94214,-0.17643,-0.13654,2079.499976406,-1190.88793,-0.15692,-0.11923
24174,24335,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BUAJEJDOUWVIAA-CCEZHUSRSA-N,-0.858,289.89655,-19.04975,526.98107,6.16881,-1310.97051,-0.22471,-0.16012,-1310.98235,-0.22499,-0.16342,1893.439780018,-1215.00699,-0.19806,-0.15209
24175,24336,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4N,BVGAXCYEIXRDSM-FOCLMDBBSA-N,-4.623,406.7584,-77.34035,684.90367,7.46485,-2044.70554,-0.23985,-0.17299,-2044.77467,-0.24328,-0.1749,3996.923174793,-1509.25962,-0.23211,-0.16603
24176,24337,c1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,BVHBLANOSNKMMM-FOCLMDBBSA-N,-4.568,278.28188,-36.67582,506.70745,6.00243,-1139.84146,-0.19691,-0.14722,-1139.87425,-0.20394,-0.15748,1761.936737333,-1291.16003,-0.2266,-0.15814
24177,24338,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,BWGFFTLWJJYCME-FOCLMDBBSA-N,-2.79,357.37915,-41.58819,629.10495,7.00692,-2161.20019,-0.23924,-0.17244,-2161.23802,-0.23504,-0.17029,2750.344254603,-1290.1562,-0.18784,-0.14375
24178,24339,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,BWKVFQXLFDXSSJ-FOCLMDBBSA-N,-3.563,272.87619,-26.61583,493.35874,5.89288,-1064.68973,-0.20987,-0.15065,-1064.71066,-0.21317,-0.15775,1651.247286657,-1139.84121,-0.20149,-0.13416
24179,24340,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,BXERCTMTZLDXEG-FOCLMDBBSA-N,-3.668,285.67051,-39.35966,509.71911,6.02715,-1214.99336,-0.20245,-0.14501,-1215.02975,-0.20715,-0.1541,1921.143560907,-1139.83582,-0.19715,-0.1418
24180,24341,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,BYTZTQLWRNFBRG-FOCLMDBBSA-N,-4.99,292.38831,-46.20821,520.83416,6.11837,-1365.3219,-0.1905,-0.14716,-1365.36466,-0.19548,-0.15368,2216.545329866,-1211.82252,-0.22529,-0.15487
24181,24342,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,BZYCFHFINACMEK-CCEZHUSRSA-N,-1.291,290.52684,-19.44704,530.87779,6.20079,-1310.97522,-0.22672,-0.15977,-1310.98715,-0.22695,-0.16236,1874.684580923,-2044.71061,-0.24178,-0.18944
24182,24343,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4N,CCMKKWXGUYADNQ-FOCLMDBBSA-N,-4.797,303.75599,-17.54373,541.51949,6.28813,-1509.25818,-0.23099,-0.16828,-1509.26794,-0.22824,-0.16845,2208.039058097,-5278.22305,-0.29308,-0.23677
24183,24344,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CDPLPLKCLJIQOD-CCEZHUSRSA-N,-1.408,453.32128,-44.48686,761.13473,8.09046,-4031.43823,-0.26819,-0.2094,-4031.47891,-0.25352,-0.19138,6039.579865006,-3408.02257,-0.25068,-0.18965
24184,24345,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,CFBDMGMYAUNVIC-FOCLMDBBSA-N,-4.138,285.71396,-40.36758,509.70269,6.02701,-1214.99852,-0.20669,-0.14032,-1215.03557,-0.20901,-0.14974,1917.57654063,-4654.82638,-0.2799,-0.21873
24185,24346,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CFHNWTBXGFZUBQ-BUHFOSPRSA-N,-1.182,363.11161,-58.23392,623.84301,6.96374,-1667.929,-0.23009,-0.16676,-1667.97898,-0.23447,-0.17241,3051.174932808,-3407.98726,-0.24379,-0.18431
24186,24347,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4F,CFYOQNUMSNHCQH-FOCLMDBBSA-N,-5.423,315.47106,-16.55313,558.11757,6.42434,-1707.54402,-0.23729,-0.17233,-1707.55239,-0.23175,-0.16979,2530.117221471,-1246.19697,-0.15983,-0.11798
24187,24348,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,CGCHVRQDOIPBTP-FOCLMDBBSA-N,-3.142,310.21098,-45.17707,545.0115,6.31679,-1190.8912,-0.16288,-0.12047,-1190.93703,-0.17413,-0.13766,2068.168572697,-1310.96667,-0.22557,-0.16179
24188,24349,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,CGRSSQRICSEOCK-FOCLMDBBSA-N,-3.552,307.53767,-46.90998,542.9418,6.2998,-1190.89746,-0.16123,-0.11885,-1190.9444,-0.17336,-0.13647,2068.005750257,-1410.11222,-0.22792,-0.16378
24189,24350,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,CGXTWYOFOZTOET-FOCLMDBBSA-N,-5.709,381.35864,-34.7517,640.82391,7.1031,-2784.61042,-0.25083,-0.18467,-2784.64047,-0.24014,-0.17441,3917.281408018,-1102.76142,-0.21871,-0.15112
24190,24351,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,CHDKIGSEFCTICE-FOCLMDBBSA-N,-5.799,385.50046,-38.58157,654.64703,7.21654,-2784.62429,-0.26624,-0.20568,-2784.65877,-0.24803,-0.18706,3911.271670884,-4654.83687,-0.28456,-0.22417
24191,24352,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(N)c4N,CHQZINPTZQCXAK-FOCLMDBBSA-N,-4.801,308.76733,-48.89076,546.19292,6.32648,-1190.90892,-0.16556,-0.10844,-1190.95821,-0.17809,-0.12766,2065.13921137,-1112.6782,-0.21946,-0.1532
24192,24353,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(O)c4O,CJDZWNMGJHBNQO-FOCLMDBBSA-N,-3.703,336.47575,-49.06977,587.59467,6.66626,-1479.54318,-0.22829,-0.16004,-1479.58513,-0.23351,-0.16678,2572.293527499,-3408.02846,-0.26857,-0.20406
24193,24354,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,CKSNWBPQRAQAKZ-FOCLMDBBSA-N,-3.22,301.22905,-42.74416,536.66005,6.24825,-1135.58129,-0.1617,-0.12702,-1135.62405,-0.17226,-0.14444,1908.316691092,-1365.31054,-0.19054,-0.14697
24194,24355,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,CMAHBPXMPVSFHG-FOCLMDBBSA-N,-3.808,362.06213,-56.27961,629.89771,7.01343,-1667.94199,-0.23924,-0.17363,-1667.98982,-0.24044,-0.17372,2926.601217216,-1135.60111,-0.17079,-0.11717
24195,24356,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,COUUVBXIFSMOAV-FOCLMDBBSA-N,-1.17,309.90319,-49.50878,550.44804,6.3614,-1190.89676,-0.1681,-0.11268,-1190.94719,-0.18053,-0.13193,2048.723055269,-1479.54536,-0.23303,-0.17758
24196,24357,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,CQDGMXIGBXNIMU-FOCLMDBBSA-N,-4.925,281.37395,-39.04593,508.56124,6.01765,-1215.01344,-0.19826,-0.14576,-1215.04863,-0.20383,-0.15362,1913.958231899,-1215.00721,-0.19876,-0.13774
24197,24358,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,CQESBJNSCZDZDY-FOCLMDBBSA-N,-3.711,272.57924,-27.6778,496.6869,5.9202,-1064.68814,-0.19912,-0.14822,-1064.71031,-0.2051,-0.15741,1639.603537032,-1211.82378,-0.22157,-0.15985
24198,24359,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,CRAVQJUIKXRFMO-FOCLMDBBSA-N,-3.403,308.81659,-48.2093,546.79582,6.33143,-1190.90022,-0.1544,-0.11522,-1190.94931,-0.16763,-0.13441,2062.618420388,-1135.59217,-0.18141,-0.12321
24199,24360,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CRPUBMSAROFHEB-FOCLMDBBSA-N,-2.485,269.9586,-19.3813,494.08729,5.89886,-1013.52045,-0.21537,-0.14823,-1013.53383,-0.22235,-0.15865,1506.050083764,-4654.82481,-0.28533,-0.22714
24200,24361,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,CRQSTZGSWWFTHF-FOCLMDBBSA-N,-5.8,340.97719,-48.39593,590.2475,6.68803,-1479.55237,-0.23014,-0.16233,-1479.59271,-0.2349,-0.16717,2545.025200606,-1856.32955,-0.2412,-0.18709
24201,24362,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,CTMBQCPHEMGMEN-FOCLMDBBSA-N,-3.829,409.07366,-77.7547,688.70587,7.49605,-2044.71568,-0.23851,-0.17158,-2044.78462,-0.24424,-0.17523,4038.986284292,-1190.88523,-0.16918,-0.12326
24202,24363,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CWCZMXVITOHXAD-OUKQBFOZSA-N,-0.793,396.93078,-47.0728,687.86796,7.48918,-2784.61859,-0.25664,-0.19456,-2784.66176,-0.2435,-0.1836,3704.548960008,-4031.44384,-0.28114,-0.22133
24203,24364,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CWJNNDSFFJICAX-VAWYXSNFSA-N,-0.844,289.85262,-19.69809,521.01716,6.11987,-1310.96769,-0.22325,-0.15984,-1310.981,-0.22412,-0.16443,1917.41343861,-1135.59601,-0.17828,-0.11335
24204,24365,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,CWLVJEQMRNXBBM-FOCLMDBBSA-N,-4.45,294.04569,-39.85976,527.72896,6.17495,-1080.27238,-0.17408,-0.1329,-1080.31067,-0.18415,-0.15205,1755.019165527,-1013.52405,-0.2171,-0.14809
24205,24366,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,CWVNRXWQZNBUCT-FOCLMDBBSA-N,-5.029,298.92464,-39.90302,531.32743,6.20448,-1135.59455,-0.1605,-0.12432,-1135.63311,-0.1698,-0.14025,1929.383969545,-1310.9655,-0.22601,-0.15937
24206,24367,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,CYGRRZCFXMFWBF-FOCLMDBBSA-N,-3.808,403.93866,-75.74447,686.81361,7.48052,-2044.70151,-0.24157,-0.17769,-2044.7687,-0.24304,-0.17806,3997.90465452,-4031.43349,-0.26614,-0.20432
24207,24368,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,CYMOYRNPDRTNDI-FOCLMDBBSA-N,-5.715,427.62099,-87.7938,722.48515,7.77327,-2233.08429,-0.23919,-0.1764,-2233.1631,-0.24193,-0.17903,4580.316537533,-1410.11428,-0.23058,-0.16134
24208,24369,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,CYSBEFYVBBBZNO-FOCLMDBBSA-N,-3.832,284.03757,-40.94764,509.75074,6.02741,-1214.99748,-0.19795,-0.14989,-1215.0351,-0.20254,-0.15778,1911.85507022,-1301.49492,-0.16532,-0.11461
24209,24370,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,DAAKTJVSWJNNLY-FOCLMDBBSA-N,-3.728,288.31235,-46.42538,520.61836,6.1166,-1290.16384,-0.1974,-0.13685,-1290.20815,-0.20458,-0.14958,2041.511432006,-3408.02327,-0.26105,-0.19541
24210,24371,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,DBBLLJXVEDONNS-FOCLMDBBSA-N,-4.077,275.17237,-32.05733,499.39533,5.94242,-1064.67719,-0.20008,-0.14724,-1064.70515,-0.20622,-0.15793,1634.093210707,-1080.28334,-0.18284,-0.11923
24211,24372,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,DBSBBKJHTHKRFA-FOCLMDBBSA-N,-4.107,279.38055,-30.97692,507.02124,6.00501,-1024.99625,-0.18656,-0.12847,-1025.02212,-0.1935,-0.14234,1648.881002062,-1410.12409,-0.22995,-0.1603
24212,24373,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,DBXKPPLRNYURDT-FOCLMDBBSA-N,-5.432,301.76936,-47.81853,544.95917,6.31636,-1135.58388,-0.1805,-0.11776,-1135.63286,-0.19147,-0.13849,1876.311955874,-1215.00423,-0.20306,-0.14521
24213,24374,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DCQZHKZWTNZIPV-FOCLMDBBSA-N,-2.743,355.13812,-57.30198,620.00761,6.93226,-1667.93097,-0.23608,-0.18164,-1667.98032,-0.23819,-0.17899,3021.224913717,-1190.89831,-0.16817,-0.12027
24214,24375,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DDAFDCJKEQNEOV-MDZDMXLPSA-N,-0.773,319.39902,-51.25416,559.69761,6.43731,-1246.19042,-0.15683,-0.11906,-1246.24289,-0.16866,-0.13762,2209.954204878,-1310.97038,-0.22464,-0.16
24215,24376,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,DEXQYEVPFYNKRF-BUHFOSPRSA-N,-1.182,305.06214,-36.35185,542.0986,6.29288,-1291.16264,-0.24049,-0.18843,-1291.19163,-0.23784,-0.17939,2141.648933203,-2044.70573,-0.23994,-0.17306
24216,24377,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,DEYOGVQEJVCDGK-VAWYXSNFSA-N,-0.834,296.96806,-19.25507,528.06004,6.17767,-1410.11396,-0.22606,-0.16395,-1410.12652,-0.22542,-0.1669,2071.116080173,-1139.84136,-0.19691,-0.14721
24217,24378,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DHUDNMVLGNNQCH-VAWYXSNFSA-N,-1.073,405.22764,-78.548,696.32595,7.55859,-2044.699,-0.23547,-0.175,-2044.76903,-0.23914,-0.1784,3973.315251911,-2161.20022,-0.23923,-0.17242
24218,24379,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,DIRHLXWKZKEYPC-FOCLMDBBSA-N,-4.794,448.72008,-43.75488,737.95089,7.9002,-4031.42345,-0.26046,-0.19773,-4031.46401,-0.24907,-0.18469,6055.187342845,-1064.68962,-0.20988,-0.15066
24219,24380,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,DIXGPUQPOOMDMP-FOCLMDBBSA-N,-5.756,278.16179,-18.72232,502.0475,5.96419,-1112.66554,-0.21942,-0.15437,-1112.67796,-0.22433,-0.1625,1643.408485449,-1214.99334,-0.20249,-0.14501
24220,24381,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4F,DJNRZZASBAPXFU-FOCLMDBBSA-N,-5.594,428.57545,-87.14911,719.90061,7.75206,-2233.0875,-0.24189,-0.17535,-2233.16567,-0.24448,-0.17735,4593.331541475,-1365.32146,-0.19049,-0.14713
24221,24382,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,DLCKROFOTNJFPR-FOCLMDBBSA-N,-4.416,278.71245,-32.58256,502.5651,5.96844,-1139.84103,-0.1918,-0.14938,-1139.8686,-0.19731,-0.15685,1786.289396908,-1310.97511,-0.22669,-0.15971
24222,24383,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,DMJQWRRGTOAJGP-OUKQBFOZSA-N,-0.793,290.94347,-37.20623,525.81801,6.15927,-1080.28144,-0.17704,-0.12994,-1080.31702,-0.18514,-0.14737,1758.816826782,-1509.25791,-0.23099,-0.16828
24223,24384,c1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,DOJQSSHNLLUBFO-FOCLMDBBSA-N,-5.499,316.69617,-52.81075,557.09561,6.41596,-1246.19609,-0.15541,-0.11744,-1246.24956,-0.16822,-0.13651,2209.543958673,-4031.43778,-0.2683,-0.20936
24224,24385,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,DOSLRERJMXDAGS-CCEZHUSRSA-N,-1.061,293.94444,-48.39106,523.21414,6.1379,-1365.31212,-0.19162,-0.13876,-1365.3595,-0.19749,-0.14955,2224.970946819,-1214.99858,-0.20673,-0.1402
24225,24386,Oc1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,DOVGYYMSRLRZLG-FOCLMDBBSA-N,-3.382,296.84581,-17.56643,530.0157,6.19372,-1410.10509,-0.22851,-0.16352,-1410.11534,-0.22793,-0.16614,2073.641151141,-1667.92908,-0.23011,-0.16679
24226,24387,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,DPRBXQVUHAFAOY-FOCLMDBBSA-N,-4.958,357.18283,-41.24529,629.46049,7.00984,-2161.19913,-0.23808,-0.1728,-2161.23621,-0.23397,-0.17105,2751.366947871,-1707.54396,-0.23728,-0.17235
24227,24388,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,DQJFGVFUZIDDAO-FOCLMDBBSA-N,-4.032,282.65981,-19.73482,513.03521,6.05436,-1211.82072,-0.2204,-0.15549,-1211.83418,-0.22322,-0.16197,1771.19795081,-1190.89122,-0.1629,-0.1205
24228,24389,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,DRKVMUMCWIGFDO-FOCLMDBBSA-N,-3.706,303.7281,-18.09563,539.92585,6.27505,-1509.25899,-0.23071,-0.16808,-1509.26945,-0.2279,-0.16821,2203.991653831,-1190.89737,-0.16115,-0.11869
24229,24390,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,DRSKFNISIZBBBO-FOCLMDBBSA-N,-5.436,276.82643,-19.22426,506.72612,6.00259,-1112.67594,-0.22003,-0.1508,-1112.6886,-0.22489,-0.15908,1630.02779189,-2784.61036,-0.25084,-0.18469
24230,24391,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,DSTGNAWMUSRCGI-FOCLMDBBSA-N,-4.962,377.37969,-66.53518,645.71329,7.14322,-1856.31588,-0.23796,-0.18279,-1856.37411,-0.24097,-0.17963,3584.522706133,-2784.62442,-0.26625,-0.20571
24231,24392,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DTYXHJSOAFBVCN-VAWYXSNFSA-N,-0.801,342.44923,-27.9249,600.98279,6.77613,-2161.20931,-0.23861,-0.17325,-2161.23104,-0.23287,-0.17091,2916.262759981,-1190.9085,-0.16554,-0.10842
24232,24393,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,DURPGXIBHPIEIB-FOCLMDBBSA-N,-3.249,290.8045,-48.52717,522.86582,6.13504,-1290.15258,-0.19673,-0.13641,-1290.20015,-0.20624,-0.14953,2040.295221822,-1479.54322,-0.22817,-0.16005
24233,24394,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,DUVRUMMIKPKIAU-FOCLMDBBSA-N,-5.005,296.3541,-19.23795,530.29167,6.19598,-1410.11418,-0.22566,-0.16422,-1410.1265,-0.22475,-0.16658,2057.405247365,-1135.58105,-0.16167,-0.12705
24234,24395,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DVFHKEZDWQKURE-CCEZHUSRSA-N,-0.831,373.38232,-33.74153,636.5214,7.06779,-2784.60623,-0.25747,-0.19676,-2784.63477,-0.24088,-0.18511,3994.742234754,-1667.94206,-0.23922,-0.17364
24235,24396,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,DVNHMDDPYNFASE-FOCLMDBBSA-N,-4.987,390.09393,-66.90424,653.36973,7.20606,-1856.3254,-0.23218,-0.16707,-1856.38413,-0.24265,-0.17162,3481.611119501,-1190.89664,-0.16806,-0.1127
24236,24397,c1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,DVWHCDDWKIORMW-FOCLMDBBSA-N,-5.493,292.89958,-37.91173,524.877,6.15155,-1080.27994,-0.18393,-0.12785,-1080.31714,-0.19292,-0.14582,1762.177529761,-1215.01347,-0.19828,-0.14576
24237,24398,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,DVWOLYSCHHFNMJ-FOCLMDBBSA-N,-5.829,308.70837,-17.47695,551.32527,6.3686,-1608.40449,-0.23469,-0.16842,-1608.41413,-0.23048,-0.16727,2358.595665361,-1064.68807,-0.19914,-0.14821
24238,24399,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,DWKMAKUILQQACY-BUHFOSPRSA-N,-0.847,280.90179,-36.92334,502.83373,5.97064,-1139.83306,-0.20204,-0.14973,-1139.8663,-0.20574,-0.15821,1776.376289732,-1190.90016,-0.15442,-0.11527
24239,24400,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4,DYDKSZGWDVMJSG-FOCLMDBBSA-N,-5.794,310.17258,-47.26751,544.86711,6.3156,-1190.89882,-0.16917,-0.11463,-1190.94614,-0.17904,-0.13219,2069.398221174,-1013.52036,-0.21534,-0.14816
24240,24401,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)c(c4)N,DYXHRLHSKRRTTD-FOCLMDBBSA-N,-5.017,274.74104,-29.66921,497.42795,5.92628,-1064.68298,-0.20914,-0.14314,-1064.708,-0.21347,-0.15365,1640.244359965,-1479.55241,-0.23015,-0.16234
24241,24402,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,FAKJZQZVOUORCK-CCEZHUSRSA-N,-1.181,281.7467,-29.16358,506.19187,5.9982,-1024.98567,-0.1871,-0.13379,-1025.0117,-0.19383,-0.14783,1649.902753535,-2044.7159,-0.23845,-0.17159
24242,24403,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,FAQVIDDUKNEJRK-FOCLMDBBSA-N,-4.929,284.42598,-27.48659,513.94186,6.0618,-1102.76632,-0.2289,-0.16794,-1102.78676,-0.22956,-0.16908,1746.726768729,-2784.61863,-0.25661,-0.19453
24243,24404,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,FCKYJCUBUWIFQY-FOCLMDBBSA-N,-5.798,283.45273,-19.57259,516.24865,6.08073,-1211.8244,-0.22207,-0.15546,-1211.83723,-0.22459,-0.16122,1755.933593615,-1310.96746,-0.22326,-0.15984
24244,24405,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,FERLWLPYBWNLNV-FOCLMDBBSA-N,-3.946,326.33191,-55.58073,569.30417,6.51615,-1301.49684,-0.15443,-0.11674,-1301.55288,-0.16663,-0.13495,2377.407215638,-1080.27247,-0.1741,-0.13291
24245,24406,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,FFZMVESBFHYTAQ-FOCLMDBBSA-N,-4.949,382.8525,-67.60716,657.37005,7.23889,-1856.31728,-0.23619,-0.1691,-1856.37618,-0.23865,-0.17282,3520.444001552,-1135.59403,-0.16046,-0.12441
24246,24407,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,FGAZFLPSJKQROI-FOCLMDBBSA-N,-5.747,291.72076,-48.80914,523.27603,6.13841,-1365.32262,-0.19144,-0.1389,-1365.37052,-0.19798,-0.14944,2221.497254302,-2044.70186,-0.24157,-0.17769
24247,24408,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,FGJANADYWLTOEX-FOCLMDBBSA-N,-2.8,362.41689,-57.93815,628.77959,7.00425,-1667.94035,-0.2337,-0.16588,-1667.9899,-0.23765,-0.17015,2987.24294831,-2233.08453,-0.23925,-0.17648
24248,24409,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(O)c4O,FGORGKPMZOQWBP-FOCLMDBBSA-N,-4.224,291.40404,-45.44096,522.53979,6.13236,-1365.32934,-0.19836,-0.14035,-1365.37195,-0.20306,-0.14994,2205.397698731,-1214.99747,-0.19796,-0.14978
24249,24410,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)S(=O)(=O)O,FGUDOOHAQCVJDG-FOCLMDBBSA-N,-2.568,335.45502,-48.20009,585.33971,6.64775,-1479.53728,-0.22764,-0.16006,-1479.57793,-0.23045,-0.16645,2591.32566394,-1290.16335,-0.19744,-0.13688
24250,24411,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,FIWVBRNBSUHEBT-FOCLMDBBSA-N,-4.366,335.85522,-46.46599,587.24392,6.66338,-1479.55486,-0.23702,-0.17971,-1479.59252,-0.23725,-0.17713,2532.990458342,-1064.6771,-0.20014,-0.14719
24251,24412,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,FJOONZDTJMYITK-FOCLMDBBSA-N,-3.952,283.58418,-19.17574,513.02703,6.0543,-1211.81904,-0.22327,-0.1549,-1211.83178,-0.22616,-0.16137,1774.628703037,-1024.9963,-0.18658,-0.12852
24252,24413,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,FJZIHEFHTFQBPE-FOCLMDBBSA-N,-3.409,357.67822,-56.67896,625.13535,6.97434,-1667.94186,-0.23848,-0.18277,-1667.99034,-0.2407,-0.18049,2970.163003263,-1135.58343,-0.18051,-0.11777
24253,24414,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,FKJGXJUKDGRIGO-FOCLMDBBSA-N,-5.604,291.47412,-41.94205,527.19246,6.17055,-1080.29583,-0.18376,-0.11485,-1080.33863,-0.19511,-0.13413,1758.220205308,-1667.93106,-0.23611,-0.1816
24254,24415,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,FKSGLEJBEAFOMW-FOCLMDBBSA-N,-5.514,284.10497,-43.41701,510.84675,6.0364,-1215.00252,-0.19907,-0.14441,-1215.04385,-0.20483,-0.15405,1908.971956456,-1246.18993,-0.15681,-0.11914
24255,24416,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FLUJQGNDXGEFDP-BUHFOSPRSA-N,-0.84,296.56812,-18.08155,534.53835,6.23083,-1410.11274,-0.22992,-0.16162,-1410.12321,-0.22944,-0.16399,2055.284711061,-1291.16269,-0.24054,-0.18847
24256,24417,Oc1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,FLURLKPMCXJOOA-FOCLMDBBSA-N,-3.725,391.89339,-42.85004,669.22298,7.33616,-2784.61961,-0.26065,-0.19647,-2784.65881,-0.24543,-0.18128,3843.477100039,-1410.11373,-0.2261,-0.16399
24257,24418,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,FLYKCRUZHUJHBS-FOCLMDBBSA-N,-3.563,417.66954,-37.99842,708.6319,7.65958,-3408.0376,-0.25811,-0.19409,-3408.07092,-0.24714,-0.18157,4801.615510017,-2044.69932,-0.23502,-0.17474
24258,24419,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)c(F)c4F,FNQBBEPRLBVKOA-FOCLMDBBSA-N,-5.577,277.90655,-19.12607,506.14901,5.99785,-1112.67316,-0.22055,-0.1526,-1112.68573,-0.22531,-0.16041,1626.955589162,-4031.42331,-0.26035,-0.19762
24259,24420,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,FNWWELHQLIZOGO-FOCLMDBBSA-N,-4.913,427.67717,-45.19656,719.83317,7.75151,-3408.02714,-0.26183,-0.19663,-3408.06896,-0.24801,-0.18097,4830.475986468,-1112.66525,-0.21941,-0.15436
24260,24421,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,FNYURAZJDABHDX-FOCLMDBBSA-N,-4.944,492.87445,-54.38242,830.39716,8.65888,-4654.82634,-0.28286,-0.22501,-4654.87845,-0.26035,-0.20289,7351.464359531,-2233.08773,-0.24194,-0.17538
24261,24422,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,FPLLXTQTZZICKQ-CCEZHUSRSA-N,-1.399,384.97428,-40.75413,661.30931,7.27122,-2784.61095,-0.24601,-0.18112,-2784.64774,-0.23982,-0.17371,3752.464801093,-1139.84086,-0.19179,-0.14942
24262,24423,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FPPMIOPFBCEMHE-FOCLMDBBSA-N,-1.34,283.68941,-19.15207,511.87321,6.04483,-1211.81674,-0.22102,-0.15716,-1211.82946,-0.2238,-0.1633,1773.407878511,-1080.28152,-0.17704,-0.12996
24263,24424,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,FQPYMSSFAQSWNI-FOCLMDBBSA-N,-4.99,378.15048,-35.9892,646.42853,7.14909,-2784.61644,-0.25391,-0.19054,-2784.6479,-0.24226,-0.17948,3855.652930899,-1246.19604,-0.15541,-0.11743
24264,24425,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,FRVOGRKVQFARKY-FOCLMDBBSA-N,-3.923,420.83422,-40.87985,699.39668,7.58379,-3408.03237,-0.26866,-0.20509,-3408.06917,-0.2508,-0.18645,4937.666642209,-1365.31208,-0.19166,-0.13879
24265,24426,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,FTAQAWSCXFTWIJ-FOCLMDBBSA-N,-4.984,358.24102,-59.18636,627.80204,6.99623,-1667.93091,-0.23137,-0.1636,-1667.98306,-0.23669,-0.16979,2989.137182854,-1410.10483,-0.22849,-0.16346
24266,24427,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,FTJOHEYUMZMNNW-FOCLMDBBSA-N,-3.882,277.11714,-19.30024,501.9414,5.96332,-1112.66946,-0.21877,-0.15255,-1112.68273,-0.22372,-0.16109,1642.760913415,-2161.19918,-0.23808,-0.17278
24267,24428,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,FUAKXFCIQRYJFF-FOCLMDBBSA-N,-5.021,306.34937,-47.57186,546.48114,6.32885,-1190.89713,-0.16881,-0.11946,-1190.94433,-0.17851,-0.13811,2052.935558179,-1211.82053,-0.22043,-0.15549
24268,24429,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,FUFQEAWPCYTUHY-FOCLMDBBSA-N,-3.705,339.08038,-48.60449,587.08594,6.66208,-1479.54111,-0.22686,-0.16241,-1479.58221,-0.2323,-0.16901,2570.439229041,-1509.25873,-0.2307,-0.16806
24269,24430,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(O)c4O,FUKYRICILKGTPC-FOCLMDBBSA-N,-4.33,494.42663,-54.91799,834.26126,8.6906,-4654.82072,-0.28163,-0.22016,-4654.87416,-0.2596,-0.19813,7373.623535625,-1112.67585,-0.22002,-0.15077
24270,24431,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,FVXLIUDXLRYOFP-FOCLMDBBSA-N,-4.876,406.68496,-77.24594,685.906,7.47308,-2044.69793,-0.23572,-0.17224,-2044.76675,-0.23902,-0.1765,4068.676085486,-1856.3164,-0.23796,-0.18284
24271,24432,c1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,FWKUSLJDHCIRJB-FOCLMDBBSA-N,-5.397,296.65163,-19.16036,532.1174,6.21097,-1410.12233,-0.22754,-0.16233,-1410.13445,-0.22675,-0.16491,2054.207299967,-2161.20943,-0.23868,-0.17335
24272,24433,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,FXHAOMXBASEGTI-FOCLMDBBSA-N,-4.095,270.99162,-18.83921,493.41585,5.89335,-1013.51654,-0.21598,-0.14997,-1013.52916,-0.22296,-0.16,1507.234691416,-1290.15255,-0.19672,-0.13637
24273,24434,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,FXWGHEPTYLGIBJ-FOCLMDBBSA-N,-2.75,303.28448,-17.46988,540.45012,6.27935,-1509.25446,-0.23286,-0.16566,-1509.26426,-0.23057,-0.16635,2213.761607846,-1410.11398,-0.22567,-0.16422
24274,24435,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FYBYMCJUUFNSHH-FOCLMDBBSA-N,-1.623,360.12834,-56.04305,626.19405,6.98303,-1667.93095,-0.23609,-0.17307,-1667.97906,-0.23722,-0.17493,2954.563358732,-2784.60633,-0.25748,-0.19675
24275,24436,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,FYCUWJUWKHHKNI-FOCLMDBBSA-N,-5.792,290.56491,-19.17436,523.72677,6.14211,-1310.97075,-0.22493,-0.15968,-1310.98286,-0.22596,-0.16369,1904.988249276,-1856.32605,-0.23222,-0.16709
24276,24437,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,FYEMPAGKFNADPN-FOCLMDBBSA-N,-4.933,412.6387,-39.26992,692.0859,7.52379,-3408.01998,-0.25156,-0.18928,-3408.05499,-0.24405,-0.17764,4833.93150545,-1080.27996,-0.18392,-0.1279
24277,24438,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,FYPIJYZDPYYZJW-FOCLMDBBSA-N,-4.851,284.30375,-19.23927,509.84931,6.02822,-1211.8165,-0.22168,-0.15695,-1211.82952,-0.22461,-0.16357,1785.241569787,-1608.40416,-0.23468,-0.1684
24278,24439,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,FZEWZAWFFJWNIP-FOCLMDBBSA-N,-2.81,310.24455,-47.14911,545.26621,6.31888,-1190.89017,-0.15841,-0.1211,-1190.93771,-0.16899,-0.13847,2067.294900527,-1139.83297,-0.202,-0.14966
24279,24440,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GAMPISIMRGWTOX-FOCLMDBBSA-N,-2.519,292.85263,-39.15072,524.71312,6.1502,-1080.27854,-0.18135,-0.12843,-1080.3167,-0.18948,-0.14574,1761.515530155,-1190.89875,-0.16919,-0.11451
24280,24441,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,GATGNNHBBNRJDG-FOCLMDBBSA-N,-3.709,283.94798,-37.60747,505.7559,5.99462,-1215.00285,-0.20285,-0.14693,-1215.03636,-0.20449,-0.15318,1934.817784344,-1064.68294,-0.20915,-0.14314
24281,24442,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,GBXYHSFXSXDBQM-FOCLMDBBSA-N,-3.733,289.38717,-37.19857,521.74813,6.12587,-1080.28494,-0.17757,-0.12877,-1080.31998,-0.18157,-0.14512,1773.082269379,-1024.98567,-0.18713,-0.13378
24282,24443,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,GCEHMJORIWTIDU-FOCLMDBBSA-N,-4.364,290.72944,-19.12609,520.91108,6.119,-1310.96602,-0.22589,-0.1592,-1310.97855,-0.22678,-0.16379,1920.158909719,-1102.76631,-0.22895,-0.16796
24283,24444,c1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,GCQNXAGMTHWSAA-FOCLMDBBSA-N,-4.936,281.48367,-33.24413,511.17965,6.03913,-1024.98909,-0.19097,-0.12645,-1025.01997,-0.19896,-0.14272,1634.849822071,-1211.82423,-0.22206,-0.15544
24284,24445,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,GDNQZNFILGAUTO-FOCLMDBBSA-N,-4.936,360.50013,-58.48464,632.96935,7.03864,-1667.93217,-0.23229,-0.16809,-1667.98231,-0.23572,-0.17244,2967.107318549,-1301.49635,-0.15445,-0.1167
24285,24446,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,GFDLRMUPRFBQOU-FOCLMDBBSA-N,-3.645,351.60962,-35.47941,609.10208,6.84276,-2161.20081,-0.24324,-0.17696,-2161.23169,-0.23598,-0.17104,2863.489080048,-1856.31756,-0.23616,-0.16912
24286,24447,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(N)c4N,GGBNREFJNAAPJH-FOCLMDBBSA-N,-4.801,301.0581,-41.46011,530.19847,6.19522,-1135.59089,-0.16446,-0.12249,-1135.63193,-0.17433,-0.1385,1928.052192524,-1365.32258,-0.19144,-0.1388
24287,24448,c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,GGUAUGHGBZKRQX-FOCLMDBBSA-N,-3.798,312.13642,-48.61425,550.50457,6.36187,-1190.88251,-0.16922,-0.12365,-1190.93151,-0.18136,-0.14324,2049.586178254,-1667.94043,-0.2337,-0.16588
24288,24449,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,GHRYNXLUDYSBBZ-FOCLMDBBSA-N,-5.566,317.49157,-53.45193,560.13144,6.44087,-1246.19455,-0.16939,-0.11551,-1246.24925,-0.17896,-0.13531,2198.7334824,-1365.32916,-0.19836,-0.14041
24289,24450,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GJTGSQVVJNYBFJ-FOCLMDBBSA-N,-2.804,331.08723,-45.40101,583.85761,6.63559,-1479.55726,-0.24286,-0.19454,-1479.59446,-0.24106,-0.18463,2536.876779663,-1479.53737,-0.22764,-0.16001
24290,24451,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GLJOKRDBOVIECM-OUKQBFOZSA-N,-0.871,290.18205,-45.80769,515.81504,6.07718,-1290.15056,-0.19237,-0.15121,-1290.19358,-0.19647,-0.15746,2065.107888334,-1479.55486,-0.23697,-0.17974
24291,24452,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,GLSUNVARRHEUKY-FOCLMDBBSA-N,-5.57,303.38889,-18.67158,538.36227,6.26222,-1509.26241,-0.23001,-0.16613,-1509.27387,-0.22762,-0.16723,2215.919445471,-1211.81875,-0.22323,-0.15484
24292,24453,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,GLXUMLNTPCIZOV-FOCLMDBBSA-N,-2.518,355.97245,-56.84189,615.62362,6.89628,-1667.93446,-0.23688,-0.1806,-1667.98326,-0.23991,-0.17745,3040.531682516,-1667.94191,-0.23847,-0.18275
24293,24454,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,GNAAFRCMSFLUHD-FOCLMDBBSA-N,-4.263,289.81277,-19.00212,527.15658,6.17025,-1310.97301,-0.2271,-0.15768,-1310.98475,-0.2279,-0.16133,1894.706622591,-1080.29593,-0.1838,-0.11488
24294,24455,c1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,GNJNADBAHJXLDU-FOCLMDBBSA-N,-4.953,290.93875,-35.83257,520.65957,6.11693,-1080.28958,-0.17637,-0.12519,-1080.32339,-0.18381,-0.14,1785.703626081,-1215.00253,-0.19912,-0.14449
24295,24456,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,GNPLCANLTPPTGL-FOCLMDBBSA-N,-4.8,299.44876,-41.96378,532.25161,6.21207,-1135.5886,-0.17566,-0.12573,-1135.62986,-0.18099,-0.14334,1919.375065839,-1410.11262,-0.22993,-0.16163
24296,24457,Oc1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,GQPUYPQSVZDWJA-FOCLMDBBSA-N,-3.388,345.10789,-31.75943,594.24008,6.72079,-2161.20678,-0.25011,-0.18611,-2161.23399,-0.23963,-0.1762,2983.781716027,-2784.61968,-0.26061,-0.19641
24297,24458,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,GQSVGSUPMBJFCN-FOCLMDBBSA-N,-5.253,301.99225,-18.43945,544.4519,6.31219,-1509.26491,-0.23193,-0.16443,-1509.27577,-0.22909,-0.16462,2190.493004871,-3408.03759,-0.25808,-0.19414
24298,24459,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)S(=O)(=O)O,GRLMPMPVZQAALQ-FOCLMDBBSA-N,-2.532,335.94354,-46.63434,587.62594,6.66651,-1479.5457,-0.23458,-0.16837,-1479.58469,-0.23552,-0.17053,2519.954741473,-1112.67294,-0.22055,-0.15263
24299,24460,c1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,GRRUAHSLOSTCMK-FOCLMDBBSA-N,-5.622,289.71964,-43.46446,514.58674,6.0671,-1290.15624,-0.19128,-0.14739,-1290.19614,-0.19516,-0.1536,2071.246012567,-3408.02708,-0.26177,-0.19663
24300,24461,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4F,GSGYKGQQXLNXHT-FOCLMDBBSA-N,-5.521,302.99249,-44.6555,535.48149,6.23857,-1135.58215,-0.17085,-0.1259,-1135.62625,-0.18156,-0.1442,1909.790057427,-4654.82639,-0.28285,-0.225
24301,24462,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,GUJMLTVYZWYIAF-FOCLMDBBSA-N,-5.698,299.79265,-43.9057,539.28863,6.26982,-1135.58882,-0.17384,-0.12157,-1135.6325,-0.18368,-0.14039,1894.13772522,-2784.61089,-0.24608,-0.18114
24302,24463,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,GWGZULRLDOQMAM-FOCLMDBBSA-N,-3.022,310.41542,-37.1264,555.79283,6.40527,-1291.16231,-0.23162,-0.17502,-1291.19152,-0.23357,-0.17411,2098.569355448,-1211.81645,-0.22104,-0.15716
24303,24464,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,GXVZIXHYNILCEP-FOCLMDBBSA-N,-1.621,296.2392,-19.12488,531.38224,6.20493,-1410.1162,-0.22737,-0.16201,-1410.12842,-0.22636,-0.16479,2059.260323203,-2784.61647,-0.25396,-0.19058
24304,24465,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,GXYPSOSUBWQBDV-FOCLMDBBSA-N,-3.728,283.75564,-40.9717,510.31759,6.03206,-1215.00829,-0.20772,-0.14042,-1215.04646,-0.2114,-0.1498,1915.664909569,-3408.03235,-0.26867,-0.20507
24305,24466,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,GZMXBDHMIFAGNX-FOCLMDBBSA-N,-5.605,380.57045,-66.74983,652.46821,7.19866,-1856.32341,-0.24116,-0.18605,-1856.38129,-0.24241,-0.18195,3511.201448084,-1667.93096,-0.23133,-0.16358
24306,24467,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HAJCHSZQLHAJEY-BUHFOSPRSA-N,-1.283,291.53575,-18.50347,523.96284,6.14404,-1310.96839,-0.22615,-0.16144,-1310.9797,-0.22686,-0.16498,1903.879942875,-1112.6692,-0.21877,-0.15254
24307,24468,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(\C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,HANTXTFFYAILSM-NXVVXOECSA-N,-3.249,423.91018,-40.48861,711.05225,7.67945,-3408.0418,-0.2723,-0.20871,-3408.07782,-0.25257,-0.18816,4819.376323055,-1190.89709,-0.16881,-0.11946
24308,24469,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,HBYHMPBLFJQOBW-FOCLMDBBSA-N,-4.933,404.79882,-75.91997,689.44375,7.50211,-2044.70845,-0.24268,-0.18987,-2044.77536,-0.24387,-0.1864,4011.805945165,-1479.54115,-0.22688,-0.16242
24309,24470,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,HECVYTOSEFPDBR-FOCLMDBBSA-N,-5.484,419.97264,-45.11453,714.20745,7.70534,-3408.01844,-0.26813,-0.20676,-3408.05985,-0.24897,-0.19033,4851.126822757,-4654.82075,-0.28159,-0.22012
24310,24471,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,HEGOIBLEELBEMH-FOCLMDBBSA-N,-4.3,300.24113,-39.57115,527.52474,6.17327,-1135.59401,-0.16022,-0.12314,-1135.63279,-0.16976,-0.1383,1939.796828696,-2044.69815,-0.23577,-0.17229
24311,24472,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4,HEGUELQROKVPCS-FOCLMDBBSA-N,-5.008,296.50571,-18.44239,533.73944,6.22428,-1410.11479,-0.2301,-0.16166,-1410.1259,-0.22911,-0.16366,2049.679657973,-1410.12212,-0.22755,-0.16232
24312,24473,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,HEYDNPFBIFPXFV-FOCLMDBBSA-N,-4.355,428.63867,-45.42803,709.7037,7.66838,-3408.03326,-0.27783,-0.21571,-3408.07596,-0.25463,-0.19059,4962.793741232,-1013.51633,-0.21596,-0.14993
24313,24474,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,HFMJRHKSARASAY-FOCLMDBBSA-N,-4.861,302.3535,-18.08071,539.96564,6.27537,-1509.25609,-0.22995,-0.16627,-1509.26673,-0.22721,-0.16695,2210.972806,-1509.25419,-0.23282,-0.16564
24314,24475,c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,HFOQQECZZZGUOL-FOCLMDBBSA-N,-4.395,461.03265,-51.18606,766.49447,8.13445,-4031.42798,-0.27022,-0.20849,-4031.47516,-0.25344,-0.19197,5972.683614867,-1667.93108,-0.23611,-0.1731
24315,24476,c1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,HFPSEZDWVWDVQL-FOCLMDBBSA-N,-5.466,293.92917,-41.42599,528.00764,6.17724,-1080.27937,-0.17064,-0.12546,-1080.32073,-0.1823,-0.14457,1756.447170597,-1310.9706,-0.22495,-0.15966
24316,24477,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(N)c4N,HGLGMCUQOQRTKL-FOCLMDBBSA-N,-4.994,452.47189,-47.85638,796.35922,8.37954,-4031.39723,-0.25656,-0.19564,-4031.44125,-0.24525,-0.186,6147.226980665,-3408.01984,-0.25157,-0.18928
24317,24478,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,HHGIPPLWAGZZBF-FOCLMDBBSA-N,-3.221,303.65414,-25.70975,542.60852,6.29706,-1537.79229,-0.23445,-0.17127,-1537.81228,-0.23147,-0.17079,2114.60157147,-1211.81624,-0.22166,-0.15694
24318,24479,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,HHUFTCUGSRKCIG-FOCLMDBBSA-N,-3.384,391.5201,-42.44018,667.95146,7.32573,-2784.62062,-0.26223,-0.19774,-2784.65899,-0.24641,-0.18214,3790.794608699,-1190.89016,-0.15837,-0.12109
24319,24480,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,HIASIUSLAOLZNQ-FOCLMDBBSA-N,-3.624,275.88546,-30.58563,499.83793,5.94606,-1139.85448,-0.20079,-0.15066,-1139.87944,-0.20465,-0.15718,1782.428293652,-1080.27858,-0.18139,-0.12852
24320,24481,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,HITSLZGOVFMUJL-FOCLMDBBSA-N,-3.509,299.63117,-42.87779,531.97365,6.20979,-1135.60146,-0.16047,-0.11653,-1135.64413,-0.17319,-0.13432,1923.647094538,-1215.00286,-0.20284,-0.14687
24321,24482,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,HIUKRIDRZIXNKH-FOCLMDBBSA-N,-3.653,289.66536,-19.18595,521.20903,6.12144,-1310.96906,-0.22562,-0.15743,-1310.98169,-0.2267,-0.16257,1922.839636789,-1080.28498,-0.17758,-0.12875
24322,24483,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,HLJNOVGBECXKHN-FOCLMDBBSA-N,-4.11,288.67255,-46.42684,520.85944,6.11857,-1290.15068,-0.18994,-0.14005,-1290.1964,-0.19855,-0.15316,2062.366433938,-1310.96574,-0.22586,-0.15916
24323,24484,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,HLPSPUBPSJFNMN-FOCLMDBBSA-N,-5.631,292.58936,-46.64431,518.2584,6.09723,-1365.32566,-0.19838,-0.14343,-1365.36911,-0.19921,-0.14868,2232.485468021,-1024.98914,-0.191,-0.12646
24324,24485,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,HLSFDQQDUJRZKS-FOCLMDBBSA-N,-3.697,283.55019,-18.74134,513.203,6.05574,-1211.81626,-0.22277,-0.15479,-1211.82824,-0.2259,-0.16142,1780.672220555,-1667.93227,-0.2323,-0.16806
24325,24486,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,HMBDDRIMIBZMBL-FOCLMDBBSA-N,-4.953,283.80145,-19.60267,518.78399,6.10154,-1211.83008,-0.22214,-0.15587,-1211.84281,-0.22441,-0.16141,1751.435890398,-2161.20085,-0.24327,-0.17697
24326,24487,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,HMRHUJMCWFPQEN-FOCLMDBBSA-N,-3.817,291.04082,-18.44854,521.86435,6.12682,-1310.96466,-0.22829,-0.1588,-1310.97604,-0.22941,-0.16289,1909.266279028,-1135.59068,-0.16443,-0.1225
24327,24488,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,HMUGMUCNABVRQD-FOCLMDBBSA-N,-5.506,357.69739,-56.8392,626.72022,6.98735,-1667.93287,-0.23694,-0.17145,-1667.98226,-0.23867,-0.17326,2945.499840663,-1190.88246,-0.16922,-0.12363
24328,24489,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,HNGALXGKHPYOBB-FOCLMDBBSA-N,-1.399,449.92066,-96.52968,744.80752,7.95647,-2421.46864,-0.24393,-0.17752,-2421.55584,-0.24549,-0.17902,5217.373982937,-1246.19402,-0.16944,-0.1155
24329,24490,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HOBPTUCVIGUULB-CCEZHUSRSA-N,-1.169,297.81547,-40.01751,534.18367,6.22792,-1135.59366,-0.17154,-0.12485,-1135.63202,-0.18003,-0.14182,1911.227628797,-1479.55729,-0.24281,-0.19453
24330,24491,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,HODUARYPSRNAEQ-FOCLMDBBSA-N,-5.671,365.2049,-58.15422,627.40727,6.99299,-1667.93776,-0.23293,-0.16772,-1667.98758,-0.23657,-0.17191,2983.383345327,-1290.15034,-0.19244,-0.15115
24331,24492,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HOEZNPMMZXQJSO-CCEZHUSRSA-N,-1.192,289.23941,-19.65508,523.28773,6.1385,-1310.96795,-0.22272,-0.16011,-1310.98097,-0.22337,-0.16413,1904.131413193,-1509.26219,-0.23002,-0.16612
24332,24493,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HOMYJTWUTQZJSA-VAWYXSNFSA-N,-0.817,360.09777,-55.85108,625.74256,6.97933,-1667.94019,-0.23895,-0.18393,-1667.98695,-0.23899,-0.18195,2992.029290208,-1667.93453,-0.23673,-0.18064
24333,24494,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,HPQKNKTVPKLBEP-CCEZHUSRSA-N,-1.46,335.8094,-46.52915,589.86657,6.6849,-1479.55474,-0.23673,-0.18006,-1479.59276,-0.23777,-0.17804,2549.636447646,-1310.9729,-0.22711,-0.15769
24334,24495,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,HQIAOUNPHYNNPV-FOCLMDBBSA-N,-5.629,282.80406,-31.57892,508.94261,6.02078,-1024.97804,-0.19136,-0.13311,-1025.00675,-0.1951,-0.14744,1639.157225959,-1080.2896,-0.17634,-0.12532
24335,24496,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,HRNRTNFZMYLQRM-CCEZHUSRSA-N,-1.404,465.41563,-51.26724,797.04394,8.38516,-4031.44555,-0.27913,-0.21997,-4031.49326,-0.25751,-0.19877,5988.283479588,-1135.58848,-0.1756,-0.1256
24336,24497,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HRZHQSKONZFRNG-CCEZHUSRSA-N,-1.101,302.95597,-17.97562,543.5091,6.30446,-1509.26126,-0.2327,-0.16614,-1509.27145,-0.22989,-0.16609,2192.651343437,-2161.20687,-0.25013,-0.18614
24337,24498,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,HTJVBRVDWFFPMM-FOCLMDBBSA-N,-3.619,288.7862,-43.60662,516.81932,6.08542,-1290.15768,-0.19712,-0.14544,-1290.19861,-0.20258,-0.15381,2059.461807601,-1509.26443,-0.23195,-0.1644
24338,24499,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,HTKQNIWTUINALJ-FOCLMDBBSA-N,-5.561,308.33868,-51.29897,551.95107,6.37374,-1190.89237,-0.16957,-0.11582,-1190.94488,-0.17959,-0.13619,2035.077246762,-1479.54579,-0.23457,-0.16835
24339,24500,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,HULVKYYMTQLANK-FOCLMDBBSA-N,-5.005,277.65878,-19.56145,511.59471,6.04254,-1112.68081,-0.22215,-0.15081,-1112.69353,-0.22692,-0.15823,1610.616293647,-1290.15584,-0.1913,-0.14747
24340,24501,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,HUXILCVZHXNBCE-FOCLMDBBSA-N,-4.084,301.04599,-42.95187,536.14275,6.244,-1135.58494,-0.16999,-0.12756,-1135.62671,-0.18079,-0.14576,1908.307497121,-1135.58192,-0.17086,-0.12589
24341,24502,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HWBGGNQNPIZMFI-VAWYXSNFSA-N,-0.806,356.55373,-54.73798,616.71809,6.90527,-1667.94061,-0.24222,-0.18805,-1667.9869,-0.24331,-0.18092,2973.311835779,-1135.58874,-0.17384,-0.12158
24342,24503,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,HWCNTEKVPFQIKT-FOCLMDBBSA-N,-2.726,295.60538,-19.03499,534.23793,6.22837,-1410.11646,-0.22714,-0.16228,-1410.12839,-0.22592,-0.16446,2046.052336902,-1291.16234,-0.23167,-0.175
24343,24504,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,HWLAXOCAQWPYLS-FOCLMDBBSA-N,-5.601,298.71776,-41.08652,530.99027,6.20172,-1135.603,-0.17058,-0.11779,-1135.6421,-0.1797,-0.13383,1932.031261133,-1410.11597,-0.22736,-0.16206
24344,24505,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,HWVGCXNQOUOIRY-FOCLMDBBSA-N,-5.349,276.93067,-19.79292,506.98845,6.00474,-1112.67464,-0.21786,-0.15327,-1112.68808,-0.22236,-0.16098,1624.864247299,-1215.00834,-0.20774,-0.1405
24345,24506,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4,HYJDZKFBIQWKSW-FOCLMDBBSA-N,-5.51,403.5296,-75.43486,687.7214,7.48797,-2044.70976,-0.24057,-0.18908,-2044.77644,-0.24475,-0.18476,4037.433247626,-1856.32373,-0.24112,-0.18602
24346,24507,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,IABJGHZPOJFYFE-FOCLMDBBSA-N,-3.858,301.91906,-55.77819,537.66119,6.25646,-1515.62706,-0.18502,-0.13713,-1515.68351,-0.1936,-0.1492,2543.887509617,-1310.96804,-0.22612,-0.16143
24347,24508,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,IANUXWFDDXAECA-FOCLMDBBSA-N,-5.761,408.48489,-77.60995,690.9474,7.51445,-2044.70881,-0.2399,-0.17329,-2044.77741,-0.24287,-0.17537,4041.571530213,-3408.04185,-0.27232,-0.20871
24348,24509,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,IATRXQWIWIDARH-BUHFOSPRSA-N,-1.146,277.18813,-19.14593,507.94525,6.01259,-1112.67147,-0.21966,-0.15266,-1112.68374,-0.2243,-0.15999,1619.381122148,-2044.70901,-0.24252,-0.18996
24349,24510,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,IBEZEHQYXWLSIE-FOCLMDBBSA-N,-5.541,280.88925,-40.97761,508.27016,6.01526,-1139.83063,-0.1978,-0.14628,-1139.86912,-0.20501,-0.15797,1756.857579921,-3408.01853,-0.26813,-0.20676
24350,24511,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(N)c4N,IBHYMOGMGMUICP-FOCLMDBBSA-N,-4.846,289.81874,-28.64221,527.33702,6.17173,-1102.76631,-0.22085,-0.15289,-1102.78774,-0.22644,-0.16139,1702.569979242,-1135.59344,-0.16022,-0.12318
24351,24512,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,IBVOCBLJHKGTEL-FOCLMDBBSA-N,-4.951,283.36753,-41.15924,513.29993,6.05654,-1215.0018,-0.19858,-0.14194,-1215.04027,-0.20488,-0.15379,1901.903901658,-1410.11451,-0.23008,-0.16164
24352,24513,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,IDICUBYPXTVDBA-FOCLMDBBSA-N,-3.738,283.98839,-19.13577,513.68755,6.05972,-1211.82486,-0.22333,-0.15527,-1211.83743,-0.22622,-0.16161,1769.959813971,-3408.03346,-0.27783,-0.21571
24353,24514,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,IDTXMKDUFUXKRY-FOCLMDBBSA-N,-4.975,277.97158,-19.19157,505.90871,5.99588,-1112.6707,-0.21863,-0.155,-1112.68333,-0.22303,-0.16235,1626.305115232,-1509.2559,-0.22996,-0.16629
24354,24515,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,IDVVPYCATXFBME-FOCLMDBBSA-N,-5.787,360.02652,-56.28606,625.10531,6.9741,-1667.93994,-0.23744,-0.18395,-1667.98759,-0.23931,-0.18164,2988.957695265,-4031.4279,-0.27018,-0.20846
24355,24516,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,IFINCNZMOACFML-FOCLMDBBSA-N,-4.887,294.44116,-50.44065,524.05026,6.14476,-1365.30678,-0.19119,-0.14247,-1365.35696,-0.19781,-0.15344,2218.739677327,-1080.27944,-0.17065,-0.12547
24356,24517,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,IGAFZRONQCMCNP-FOCLMDBBSA-N,-3.683,335.75914,-46.51344,586.7975,6.65971,-1479.55678,-0.23847,-0.17948,-1479.59459,-0.23923,-0.17602,2532.223171342,-4031.39708,-0.25658,-0.19571
24357,24518,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,IHKRQWVHDGFGDL-FOCLMDBBSA-N,-2.322,296.99639,-18.52964,533.93995,6.22592,-1410.11851,-0.22814,-0.16428,-1410.12964,-0.22693,-0.16594,2043.657063878,-1537.79239,-0.23446,-0.17127
24358,24519,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,IJTBJKWDBMIRIK-FOCLMDBBSA-N,-5.031,283.32381,-37.54119,508.99363,6.02119,-1215.00355,-0.20245,-0.14528,-1215.0379,-0.20744,-0.15378,1922.77878762,-2784.62065,-0.26226,-0.19777
24359,24520,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,IJTCOZSPBIKOOF-FOCLMDBBSA-N,-5.014,336.4957,-48.0858,587.28476,6.66371,-1479.54208,-0.22724,-0.15927,-1479.58266,-0.23074,-0.16657,2597.018618018,-1139.85405,-0.20082,-0.15066
24360,24521,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,IKEWTUUPSUZVON-FOCLMDBBSA-N,-4.906,310.64489,-30.39785,557.73153,6.42118,-1537.78502,-0.22657,-0.15927,-1537.81043,-0.22794,-0.16352,2030.489753659,-1135.601,-0.16051,-0.1165
24361,24522,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,ILIKVRDSBCOKBX-FOCLMDBBSA-N,-4.087,296.68036,-50.68182,530.03555,6.19388,-1440.47808,-0.1904,-0.13872,-1440.52759,-0.19726,-0.14953,2373.03120684,-1310.96889,-0.2256,-0.15743
24362,24523,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,ILMBAKYCHMJBBP-FOCLMDBBSA-N,-3.536,289.50489,-19.60749,525.84313,6.15947,-1310.97608,-0.22482,-0.15818,-1310.98891,-0.22549,-0.1625,1901.22383555,-1290.15064,-0.18992,-0.14005
24363,24524,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4F,IMHNIHBGHKNRMB-FOCLMDBBSA-N,-5.506,283.71833,-19.55599,517.904,6.09432,-1211.83254,-0.2252,-0.15349,-1211.84523,-0.22804,-0.15952,1752.63753378,-1365.3257,-0.19836,-0.14342
24364,24525,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,IOJFPOKKZJACGI-FOCLMDBBSA-N,-3.645,292.12547,-38.51061,522.11881,6.12891,-1080.28062,-0.16602,-0.1271,-1080.31666,-0.17671,-0.14409,1772.376785971,-1211.81615,-0.22272,-0.15474
24365,24526,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,IPDSNQLRFVVCLS-FOCLMDBBSA-N,-5.751,296.83897,-19.16219,528.2161,6.17895,-1410.11596,-0.22804,-0.16163,-1410.12848,-0.22728,-0.16496,2072.54467329,-1211.82993,-0.22215,-0.15588
24366,24527,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,IPTBVJLESYVFPY-FOCLMDBBSA-N,-5.014,293.39737,-47.38274,520.95893,6.11939,-1365.31378,-0.19102,-0.15362,-1365.35745,-0.1929,-0.15698,2227.580958804,-1310.96432,-0.22829,-0.1588
24367,24528,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,IQTAZZVPELERFO-FOCLMDBBSA-N,-4.962,309.72232,-17.00432,550.26493,6.3599,-1608.40084,-0.23545,-0.17015,-1608.40967,-0.23121,-0.16862,2359.958155914,-1667.93295,-0.23697,-0.17142
24368,24529,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,ISPMZXRYEUCHEF-FOCLMDBBSA-N,-1.574,283.99444,-31.19441,511.51679,6.0419,-1024.97206,-0.18595,-0.13727,-1025.00074,-0.19192,-0.15364,1629.80366027,-2421.46875,-0.24403,-0.17759
24369,24530,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,IUFGCUAQVPDXRL-FOCLMDBBSA-N,-5.634,383.62302,-68.41218,657.94316,7.24359,-1856.32339,-0.23506,-0.16768,-1856.38393,-0.24018,-0.17256,3501.399079586,-1135.59364,-0.17157,-0.12483
24370,24531,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,IXTMMIIACIWKQO-FOCLMDBBSA-N,-4.108,309.38788,-44.6145,542.0665,6.29262,-1190.89328,-0.15581,-0.12173,-1190.93848,-0.16626,-0.13819,2079.534271653,-1667.93785,-0.23294,-0.16772
24371,24532,Oc1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,IYCRNMHOPAHQRG-FOCLMDBBSA-N,-3.55,292.97962,-36.14352,519.76709,6.10961,-1080.28206,-0.18421,-0.12973,-1080.31675,-0.19117,-0.14548,1780.912943442,-1310.96771,-0.22276,-0.16009
24372,24533,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,IYIYLYKCTFMGRF-FOCLMDBBSA-N,-4.993,302.63246,-18.03733,541.09281,6.28463,-1509.26426,-0.23265,-0.16424,-1509.27474,-0.2304,-0.16523,2207.845970815,-1667.94024,-0.23892,-0.18391
24373,24534,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,IYMRFIIYBMQTSH-FOCLMDBBSA-N,-5.024,289.35905,-43.12706,514.82238,6.06903,-1290.15628,-0.19714,-0.14669,-1290.19668,-0.20186,-0.15365,2072.104761363,-1479.55477,-0.23658,-0.17997
24374,24535,O=C(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,JBBMYRITUKSGQS-FOCLMDBBSA-N,-3.847,269.40944,-28.30719,495.01979,5.90651,-989.52609,-0.21016,-0.14016,-989.55021,-0.22108,-0.1536,1492.952079224,-1024.97804,-0.19138,-0.13311
24375,24536,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,JBCSXASSLWVDOQ-FOCLMDBBSA-N,-5.592,275.93273,-33.13679,500.15375,5.94865,-1139.85962,-0.20968,-0.14548,-1139.88838,-0.21476,-0.15344,1780.035571797,-4031.44533,-0.27914,-0.21998
24376,24537,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,JBDKJFUNISNJFP-FOCLMDBBSA-N,-3.712,438.91939,-53.4347,743.23497,7.94356,-3408.03046,-0.27036,-0.20659,-3408.08114,-0.25161,-0.18784,4764.827865226,-1509.26102,-0.23272,-0.16615
24377,24538,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,JCTOCWIPNUGETQ-FOCLMDBBSA-N,-3.111,284.40263,-41.43864,511.82785,6.04445,-1214.99448,-0.1903,-0.14877,-1215.03241,-0.19698,-0.15715,1911.903335997,-1290.15749,-0.19714,-0.14551
24378,24539,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,JDBNNVGRNXBFMP-FOCLMDBBSA-N,-5.761,418.02374,-40.4346,705.04645,7.63016,-3408.02577,-0.26702,-0.20347,-3408.06246,-0.24826,-0.18529,4994.837865539,-1190.89194,-0.1696,-0.11585
24379,24540,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JDRSTJANFRRCSJ-FOCLMDBBSA-N,-1.137,278.31519,-32.45797,500.8602,5.95444,-1139.84384,-0.20112,-0.15073,-1139.87121,-0.20462,-0.15776,1782.952931993,-1112.68068,-0.22213,-0.15081
24380,24541,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,JEQOPZKNDOLAKN-FOCLMDBBSA-N,-2.845,397.92091,-46.60973,683.52834,7.45356,-2784.61526,-0.25571,-0.18759,-2784.65824,-0.24345,-0.17581,3721.119224397,-1135.58479,-0.17003,-0.12754
24381,24542,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JEWRXADGHFHJMA-BUHFOSPRSA-N,-1.218,310.89954,-49.50464,553.42351,6.38582,-1190.88636,-0.1788,-0.11753,-1190.93741,-0.19078,-0.1376,2035.513995763,-1667.9407,-0.24223,-0.18804
24382,24543,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,JEZQVXYYEVKGGQ-FOCLMDBBSA-N,-4.893,281.51532,-35.65216,505.07569,5.98904,-1215.01328,-0.20304,-0.14704,-1215.0444,-0.20464,-0.15282,1935.828719401,-1410.11619,-0.22714,-0.16226
24383,24544,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,JGAJLLAIGHOFPV-FOCLMDBBSA-N,-5.698,382.02966,-65.92553,655.49118,7.22347,-1856.32041,-0.24106,-0.1761,-1856.3779,-0.242,-0.17576,3434.779795667,-1135.60283,-0.1706,-0.11781
24384,24545,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JKEPGUUWJLQIKI-FOCLMDBBSA-N,-0.993,336.42769,-46.10608,598.67153,6.75716,-1479.54836,-0.23498,-0.17099,-1479.58621,-0.23442,-0.17268,2465.209322443,-1112.67453,-0.21789,-0.15327
24385,24546,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,JLSZLPMVPGSCCV-FOCLMDBBSA-N,-5.511,388.04416,-67.80954,659.97698,7.26028,-1856.33243,-0.2369,-0.16977,-1856.39132,-0.24197,-0.17289,3486.523310077,-2044.71023,-0.24103,-0.18902
24386,24547,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,JMJPWMBNPJSXFO-BUHFOSPRSA-N,-0.887,309.48748,-17.60945,547.63805,6.33834,-1608.40221,-0.23259,-0.17036,-1608.41212,-0.22844,-0.16943,2370.938086705,-1515.62709,-0.185,-0.13708
24387,24548,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,JOSOIVFEWWOGFM-FOCLMDBBSA-N,-4.953,339.51784,-48.23723,597.51498,6.74767,-1479.54586,-0.22877,-0.16397,-1479.58618,-0.2332,-0.16969,2517.801534503,-2044.70904,-0.23992,-0.17331
24388,24549,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JPFMSNFRBKZJTE-VAWYXSNFSA-N,-0.813,363.26871,-58.21699,626.42511,6.98493,-1667.92676,-0.22868,-0.16727,-1667.97712,-0.23395,-0.17341,3007.857852676,-1112.67138,-0.21967,-0.15269
24389,24550,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4S(=O)(=O)O,JPHUIDAGGCKVJP-FOCLMDBBSA-N,-4.007,285.26667,-47.52085,520.0677,6.11208,-1214.99781,-0.19872,-0.13322,-1215.04407,-0.20831,-0.14904,1880.656250325,-1139.83042,-0.19784,-0.14628
24390,24551,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JPKDJTHSNBOHFP-FOCLMDBBSA-N,-1.399,330.43528,-45.6881,574.87547,6.56187,-1479.5548,-0.24365,-0.19303,-1479.59219,-0.24151,-0.18249,2587.049375567,-1102.76634,-0.22083,-0.1529
24391,24552,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(O)c4O,JPNMRIZOAGAJCR-FOCLMDBBSA-N,-4.286,309.60105,-48.99262,549.42165,6.35298,-1190.89871,-0.17579,-0.11321,-1190.94898,-0.18827,-0.13306,2052.140836312,-1215.00185,-0.19861,-0.142
24392,24553,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,JPTUMJIIHFNOSD-FOCLMDBBSA-N,-4.962,432.43051,-49.05286,727.71165,7.81617,-3408.03434,-0.27489,-0.21467,-3408.0804,-0.25365,-0.19267,4850.273013594,-1211.82461,-0.22334,-0.15524
24393,24554,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,JRKFOAJNLCWJFM-FOCLMDBBSA-N,-5.613,341.29387,-48.08836,599.68206,6.76545,-1479.55714,-0.23192,-0.16391,-1479.59667,-0.23595,-0.1678,2490.625241041,-1112.67046,-0.21864,-0.15501
24394,24555,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,JRLTWVRVAONBHP-FOCLMDBBSA-N,-3.751,267.12096,-21.87138,488.19803,5.85053,-989.53391,-0.21121,-0.14814,-989.54961,-0.21749,-0.15745,1511.302921442,-1667.94001,-0.23741,-0.18394
24395,24556,Oc1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,JRUUXJQOHODGPQ-FOCLMDBBSA-N,-3.333,290.13253,-19.07916,523.99554,6.14431,-1310.96625,-0.22513,-0.15948,-1310.97849,-0.22583,-0.16356,1907.94246379,-1365.30671,-0.19121,-0.14251
24396,24557,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,JVNSTNVQMKWGFE-FOCLMDBBSA-N,-5.626,290.90125,-45.3364,517.5935,6.09177,-1290.15299,-0.20027,-0.13988,-1290.19627,-0.20572,-0.14996,2059.295980252,-1479.55682,-0.23835,-0.17941
24397,24558,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,JVUWFQULVCMLML-FOCLMDBBSA-N,-5.447,282.93073,-18.67293,515.27331,6.07273,-1211.8165,-0.2223,-0.15499,-1211.82823,-0.22529,-0.16111,1769.44106576,-1410.11826,-0.22817,-0.16426
24398,24559,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4,JXRYCXNYHARUSY-FOCLMDBBSA-N,-5.706,403.18583,-75.53545,678.35384,7.4111,-2044.70787,-0.24314,-0.18739,-2044.77397,-0.24571,-0.18271,4098.969801858,-1215.00355,-0.20249,-0.14529
24399,24560,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,KARDGEWTNLUBKC-FOCLMDBBSA-N,-3.838,357.40362,-41.97197,631.0214,7.02265,-2161.20179,-0.24039,-0.17209,-2161.24006,-0.23616,-0.16935,2743.795874128,-1479.54216,-0.22727,-0.1593
24400,24561,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KASWJPCLSJEAAO-FOCLMDBBSA-N,-2.543,382.53514,-68.00172,647.94958,7.16158,-1856.31258,-0.23473,-0.16767,-1856.37231,-0.23735,-0.17212,3589.595465815,-1537.78508,-0.22659,-0.1593
24401,24562,c1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,KBFJPYZORROTAK-FOCLMDBBSA-N,-4.977,291.32351,-47.72952,518.88469,6.10237,-1290.14719,-0.19776,-0.14424,-1290.1936,-0.20353,-0.15424,2053.40397962,-1440.47804,-0.1904,-0.13871
24402,24563,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,KESRNQXGQRXYIY-FOCLMDBBSA-N,-3.694,461.50912,-47.29286,761.39198,8.09257,-4031.43562,-0.27966,-0.21497,-4031.48009,-0.25598,-0.18989,6112.372711016,-1310.97584,-0.22484,-0.15819
24403,24564,c1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,KFOHMUVBCZBKHK-FOCLMDBBSA-N,-5.658,488.5123,-48.99249,830.01128,8.65572,-4654.84254,-0.28846,-0.22986,-4654.8887,-0.26297,-0.20392,7278.780065028,-1211.83242,-0.2252,-0.15348
24404,24565,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,KICSYRASIMKQER-FOCLMDBBSA-N,-3.621,397.16734,-47.58619,689.78495,7.50491,-2784.61984,-0.2578,-0.1948,-2784.66373,-0.24472,-0.18308,3692.94906464,-1080.28065,-0.16603,-0.12709
24405,24566,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,KJHNDGIOGLAMHX-FOCLMDBBSA-N,-4.095,283.76774,-42.12454,510.6167,6.03451,-1215.0057,-0.1987,-0.13932,-1215.04502,-0.20418,-0.14921,1915.436353496,-1410.11577,-0.22806,-0.16163
24406,24567,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,KKUUICJTPJXVDT-FOCLMDBBSA-N,-4.833,454.34898,-43.40811,784.9235,8.28569,-4031.43275,-0.26489,-0.20291,-4031.47128,-0.25121,-0.18696,5930.971258437,-1365.31367,-0.19103,-0.15357
24407,24568,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KKWAYCSEYKIMMH-CCEZHUSRSA-N,-0.86,334.10829,-46.30542,583.41995,6.63199,-1479.54455,-0.23626,-0.17772,-1479.58262,-0.23437,-0.17774,2600.724421317,-1608.40061,-0.23545,-0.17013
24408,24569,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,KMZQDGIKFFOBMA-FOCLMDBBSA-N,-5.716,283.23279,-41.97212,513.31438,6.05665,-1215.00345,-0.19515,-0.14217,-1215.0421,-0.20361,-0.15339,1899.097416493,-1024.97208,-0.18596,-0.13724
24409,24570,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,KODPKDBHKURABS-FOCLMDBBSA-N,-3.746,309.87027,-36.76773,545.92107,6.32425,-1291.159,-0.23427,-0.1731,-1291.1878,-0.23277,-0.17253,2159.611130291,-1856.32363,-0.23496,-0.16763
24410,24571,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,KOYZHHHGNFYHGF-FOCLMDBBSA-N,-5.102,289.67859,-17.70085,522.67004,6.13343,-1310.95634,-0.2253,-0.15905,-1310.96671,-0.22671,-0.1636,1926.964990652,-1190.89287,-0.15583,-0.12171
24411,24572,c1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,KPTLWLQDBWSRQH-FOCLMDBBSA-N,-5.485,303.94209,-17.52591,542.08094,6.29273,-1509.25764,-0.23345,-0.16772,-1509.26707,-0.23051,-0.16713,2193.392014479,-1080.28207,-0.18421,-0.12972
24412,24573,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,KRKDBEYKRUADTO-FOCLMDBBSA-N,-4.965,318.0223,-52.64886,556.4407,6.41058,-1246.19457,-0.16677,-0.11673,-1246.24648,-0.17602,-0.13458,2219.985465047,-1509.26407,-0.23268,-0.16426
24413,24574,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,KTKONPTYWNMGIR-FOCLMDBBSA-N,-3.651,454.80537,-46.38763,748.06041,7.98316,-4031.42842,-0.27447,-0.21155,-4031.47176,-0.25474,-0.19087,6079.665615789,-1290.15604,-0.19717,-0.14669
24414,24575,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,KTTQDVAQKDVURZ-FOCLMDBBSA-N,-5.701,303.59139,-18.0225,541.13453,6.28497,-1509.26106,-0.2331,-0.16586,-1509.27145,-0.23048,-0.16634,2205.488641836,-989.52616,-0.21022,-0.14021
24415,24576,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,KUBNTTNFDVTWKT-FOCLMDBBSA-N,-4.851,314.89222,-55.24766,558.8579,6.43042,-1246.20031,-0.16624,-0.11385,-1246.25637,-0.17773,-0.13398,2197.142647968,-1139.85917,-0.20969,-0.1455
24416,24577,c1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,KUWXOPCCGPBEAK-FOCLMDBBSA-N,-5.694,285.9281,-46.32739,516.53265,6.08307,-1214.99237,-0.19616,-0.14104,-1215.03701,-0.2047,-0.15382,1893.259759675,-3408.03052,-0.27039,-0.20662
24417,24578,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,KVDHWVOXKSXZAQ-FOCLMDBBSA-N,-2.764,272.66051,-30.23414,497.16271,5.9241,-1064.6931,-0.21054,-0.14306,-1064.71906,-0.21799,-0.15364,1636.798193529,-1214.99451,-0.19032,-0.14875
24418,24579,Oc1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,KVQPSYLAABYTPG-FOCLMDBBSA-N,-3.023,301.02742,-43.7385,536.86194,6.2499,-1135.58973,-0.171,-0.12072,-1135.63304,-0.18184,-0.13836,1910.862241045,-3408.02578,-0.26706,-0.20347
24419,24580,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,KWMYYNZWRJGTIL-FOCLMDBBSA-N,-2.764,315.91422,-50.91337,556.80691,6.41359,-1246.19709,-0.1654,-0.1186,-1246.24691,-0.17539,-0.1363,2217.713098079,-1139.84368,-0.20112,-0.15075
24420,24581,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,KWTUWWGQSJOBDO-FOCLMDBBSA-N,-5.612,284.09357,-19.50064,519.83228,6.11014,-1211.82804,-0.22432,-0.15532,-1211.84034,-0.22667,-0.16013,1741.352565933,-2784.61526,-0.25572,-0.18759
24421,24582,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,KXENEUOXRPDOJN-FOCLMDBBSA-N,-4.118,450.19082,-44.36493,734.60867,7.87277,-4031.42358,-0.25956,-0.19844,-4031.46358,-0.24942,-0.18576,6036.664320412,-1190.88626,-0.17877,-0.11748
24422,24583,c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,KXNOEBBEWKFAOS-FOCLMDBBSA-N,-4.853,286.35462,-41.05872,515.35089,6.07337,-1290.16914,-0.19712,-0.14565,-1290.20621,-0.20235,-0.15369,2059.58803249,-1215.01333,-0.20303,-0.14706
24423,24584,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,KXSTWIVMQRYKIO-FOCLMDBBSA-N,-3.701,382.18171,-68.70372,663.15488,7.28636,-1856.3145,-0.23443,-0.17057,-1856.37482,-0.23791,-0.17455,3474.144439421,-1856.32076,-0.24105,-0.17611
24424,24585,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,KYGWPJGBMBJZLF-FOCLMDBBSA-N,-5.617,311.03591,-47.44983,547.48174,6.33706,-1190.88858,-0.17877,-0.11934,-1190.93662,-0.18785,-0.13771,2055.319429813,-1479.54844,-0.23497,-0.17098
24425,24586,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,KYSSCNSLLDRPEK-FOCLMDBBSA-N,-5.665,350.35344,-36.96847,615.03313,6.89144,-2161.20637,-0.24583,-0.18317,-2161.23895,-0.23801,-0.17672,2851.15080287,-1856.33264,-0.23689,-0.16977
24426,24587,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,KZIIOYNGBAZQNY-FOCLMDBBSA-N,-3.694,351.18208,-35.63203,609.6111,6.84694,-2161.20171,-0.24422,-0.17677,-2161.2331,-0.23691,-0.17027,2873.464469166,-1608.40201,-0.2326,-0.17039
24427,24588,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,LBDHCWHXRDXIGR-FOCLMDBBSA-N,-3.383,398.45669,-46.42842,683.99122,7.45736,-2784.61412,-0.25447,-0.1876,-2784.65668,-0.24198,-0.17641,3714.028678886,-1479.54594,-0.22875,-0.16389
24428,24589,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,LFUMKOXLXNDALG-FOCLMDBBSA-N,-4.111,361.45195,-57.50535,626.7438,6.98754,-1667.93358,-0.23372,-0.16805,-1667.98256,-0.2352,-0.17178,2978.927569775,-1667.92687,-0.22871,-0.16731
24429,24590,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,LJEVHECVAPYDSI-FOCLMDBBSA-N,-5.798,421.36148,-39.78448,703.91663,7.62089,-3408.0206,-0.26438,-0.19763,-3408.05637,-0.24623,-0.18039,4998.605728975,-1214.99779,-0.19872,-0.13323
24430,24591,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,LJFFFOVDOAEACC-FOCLMDBBSA-N,-3.946,284.82552,-19.14043,517.81511,6.09359,-1211.82652,-0.22308,-0.15747,-1211.83858,-0.22565,-0.16267,1752.546155557,-1479.5548,-0.2437,-0.19304
24431,24592,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,LJODXDSZOFFRTC-FOCLMDBBSA-N,-3.634,283.91214,-32.96157,511.96881,6.04561,-1024.9792,-0.18582,-0.12943,-1025.0112,-0.19475,-0.14602,1630.867457535,-1190.89847,-0.1758,-0.11319
24432,24593,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)S(=O)(=O)O,LJPUPPYDVPUDID-FOCLMDBBSA-N,-4.075,362.04021,-58.4029,619.60775,6.92898,-1667.93564,-0.23163,-0.16419,-1667.98602,-0.23655,-0.16953,3053.700363908,-3408.03447,-0.27493,-0.21473
24433,24594,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,LJUXTBRYUHNNSE-FOCLMDBBSA-N,-3.352,299.37888,-46.12022,537.88122,6.25827,-1135.59176,-0.17064,-0.11711,-1135.63883,-0.17944,-0.13641,1899.115807397,-1479.55722,-0.23195,-0.16392
24434,24595,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,LKVATPPFAGXSDY-FOCLMDBBSA-N,-5.71,389.33003,-39.37859,673.55705,7.37173,-2784.62338,-0.25073,-0.18537,-2784.65789,-0.24078,-0.17722,3692.835298688,-989.53395,-0.21121,-0.14812
24435,24596,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,LLPYUMDCOQOPSZ-FOCLMDBBSA-N,-5.433,315.7962,-38.08659,568.05034,6.50586,-1291.16287,-0.22705,-0.16148,-1291.19277,-0.23064,-0.16718,2050.764484985,-1310.96594,-0.22511,-0.15947
24436,24597,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,LMZZUWXQYJWDTD-FOCLMDBBSA-N,-4.959,486.68745,-50.33663,812.22616,8.50976,-4654.81764,-0.26536,-0.20582,-4654.8634,-0.25356,-0.19097,7233.147625129,-1290.15301,-0.20026,-0.1399
24437,24598,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,LOOQCTKNIMAXKT-FOCLMDBBSA-N,-5.565,291.99545,-38.16761,522.16318,6.12927,-1080.28838,-0.16433,-0.12218,-1080.32675,-0.17536,-0.13877,1773.560018308,-1211.81639,-0.22232,-0.15499
24438,24599,Oc1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,LQEIEJOGNZOCJO-FOCLMDBBSA-N,-3.334,362.4577,-57.85502,628.76785,7.00416,-1667.93845,-0.23315,-0.16723,-1667.98784,-0.23548,-0.1718,2990.080999019,-2044.70811,-0.24325,-0.18742
24439,24600,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)c(F)c4,LQXRSEHCYBSPHE-FOCLMDBBSA-N,-5.481,296.25386,-49.52868,525.74383,6.15866,-1365.30731,-0.19781,-0.13961,-1365.35603,-0.20433,-0.14996,2203.355383044,-2161.20182,-0.24034,-0.17206
24440,24601,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,LVBJPAGUPSYDEO-FOCLMDBBSA-N,-4.656,315.42442,-38.46261,558.66247,6.42882,-1291.15866,-0.22536,-0.15714,-1291.1895,-0.22927,-0.16419,2120.93446527,-1856.31278,-0.23471,-0.16769
24441,24602,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,LWXICQAIZHCVSI-FOCLMDBBSA-N,-3.254,283.75095,-38.38556,508.89664,6.0204,-1215.0032,-0.19865,-0.14595,-1215.03747,-0.20293,-0.15377,1918.292529499,-1290.14698,-0.19775,-0.14426
24442,24603,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,LYVJDAXZAZHTSY-FOCLMDBBSA-N,-4.95,357.10419,-56.8991,615.80304,6.89776,-1667.9392,-0.23926,-0.18084,-1667.98797,-0.24129,-0.17803,3024.646796061,-4031.43542,-0.27955,-0.21493
24443,24604,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,MAFIHRPMEHGNCH-FOCLMDBBSA-N,-5.012,291.94267,-35.28749,522.958,6.1358,-1080.27861,-0.1881,-0.13079,-1080.3121,-0.19323,-0.14638,1773.325760649,-4654.84233,-0.28837,-0.22976
24444,24605,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,MBLDTLKSHZMZSL-FOCLMDBBSA-N,-5.513,306.99417,-50.61189,548.08732,6.34203,-1190.90482,-0.16706,-0.11155,-1190.95634,-0.17834,-0.13164,2050.940283334,-2784.61988,-0.25775,-0.19474
24445,24606,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,MDDRNWDWEBDBPC-FOCLMDBBSA-N,-3.606,295.79698,-18.17302,530.09167,6.19434,-1410.10905,-0.22803,-0.16166,-1410.12012,-0.22749,-0.16475,2072.067904553,-1215.00577,-0.19871,-0.13939
24446,24607,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4,MEUXVJGTNBOQIU-FOCLMDBBSA-N,-4.749,386.54882,-67.97929,665.27295,7.30374,-1856.32625,-0.23502,-0.17112,-1856.38528,-0.23874,-0.17502,3476.041238056,-4031.43264,-0.26491,-0.20294
24447,24608,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,MFXASPHNUMYAAX-FOCLMDBBSA-N,-4.21,285.48337,-43.95594,514.92783,6.06989,-1214.99816,-0.20296,-0.13686,-1215.03982,-0.20856,-0.14952,1899.487739749,-1479.54457,-0.23626,-0.17774
24448,24609,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,MGNBRDQTLMCCEY-FOCLMDBBSA-N,-1.187,290.91436,-19.09941,524.75563,6.15055,-1310.97813,-0.22572,-0.16011,-1310.99016,-0.22645,-0.16389,1898.406876945,-1215.00346,-0.19516,-0.14216
24449,24610,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,MGZSCBNJHKVMBT-FOCLMDBBSA-N,-3.702,288.59558,-35.45668,520.39281,6.11474,-1080.29498,-0.17635,-0.12665,-1080.32703,-0.18322,-0.14204,1778.864317322,-1291.159,-0.23425,-0.17309
24450,24611,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MIKKREGZJVXRJH-CCEZHUSRSA-N,-1.039,284.13878,-42.22875,511.27393,6.03991,-1214.99981,-0.18873,-0.14462,-1215.03879,-0.19591,-0.15365,1913.329380154,-1310.95624,-0.22528,-0.15903
24451,24612,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,MJTVBYZHPXQLNP-FOCLMDBBSA-N,-4.272,269.51501,-27.98667,494.95176,5.90596,-989.52082,-0.20351,-0.14452,-989.5443,-0.21094,-0.15754,1491.60798101,-1509.25734,-0.23345,-0.16772
24452,24613,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,MKNAZFSLHVAFAV-FOCLMDBBSA-N,-1.617,420.17337,-45.6415,708.94816,7.66218,-3408.01959,-0.26901,-0.20697,-3408.06196,-0.25028,-0.18995,4836.822545005,-1246.19443,-0.16672,-0.11668
24453,24614,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,MKVAKJPZPJRVIR-FOCLMDBBSA-N,-5.004,452.21361,-49.08644,784.75646,8.28432,-4031.40162,-0.25509,-0.19478,-4031.44861,-0.2463,-0.1854,6138.008932708,-4031.42829,-0.27444,-0.21152
24454,24615,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,MKVKCSNKGKEEHB-FOCLMDBBSA-N,-3.748,388.27251,-38.23009,651.0697,7.18718,-2784.61864,-0.26411,-0.19915,-2784.65292,-0.24619,-0.18171,3924.404107321,-1509.2608,-0.23307,-0.16585
24455,24616,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,MKYFHSKPAKTSNA-FOCLMDBBSA-N,-3.318,281.4943,-41.53741,509.12361,6.02226,-1215.01836,-0.20895,-0.14052,-1215.05736,-0.21495,-0.14966,1911.209503103,-1246.20023,-0.16625,-0.11387
24456,24617,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,MLIHLKZRLOGXQN-FOCLMDBBSA-N,-4.145,384.14311,-68.45278,661.48909,7.27269,-1856.31318,-0.23195,-0.17133,-1856.37345,-0.23637,-0.17603,3493.181053879,-1214.99237,-0.19605,-0.14093
24457,24618,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,MMCARJQVUBDQLN-FOCLMDBBSA-N,-3.268,301.59384,-46.4073,536.96567,6.25075,-1135.59271,-0.16683,-0.11934,-1135.63924,-0.18069,-0.13937,1906.268195157,-1064.69304,-0.2105,-0.14299
24458,24619,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4F,MPHZDAMRWWIVTE-FOCLMDBBSA-N,-5.475,309.37331,-17.52174,548.37173,6.34436,-1608.40427,-0.23498,-0.16809,-1608.41411,-0.23107,-0.16756,2372.561403681,-1135.58967,-0.17098,-0.12074
24459,24620,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,MPMJCYHGQWJKKO-FOCLMDBBSA-N,-4.159,278.15862,-36.9639,505.31008,5.99096,-1139.84685,-0.19619,-0.14309,-1139.8801,-0.20402,-0.15361,1763.877095421,-1246.19707,-0.16539,-0.11857
24460,24621,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,MQOMFIYIRCWCLB-FOCLMDBBSA-N,-3.635,423.99865,-44.11949,723.99629,7.78567,-3408.02204,-0.26238,-0.19641,-3408.06226,-0.24697,-0.18133,4859.880984508,-1211.82794,-0.22427,-0.15526
24461,24622,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,MSBZZTXZUOTCSQ-FOCLMDBBSA-N,-3.804,405.66705,-75.35666,684.06997,7.45801,-2044.71173,-0.2437,-0.18926,-2044.77808,-0.24612,-0.18518,4022.345933043,-4031.42332,-0.25956,-0.19848
24462,24623,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,MSDAFQMSYAQNMP-FOCLMDBBSA-N,-3.763,394.93093,-42.41629,667.73069,7.32391,-2784.61384,-0.25822,-0.18933,-2784.65204,-0.24328,-0.17531,3830.301447748,-1290.16888,-0.19713,-0.14561
24463,24624,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,MTMPEOSYEPBTSI-FOCLMDBBSA-N,-5.014,274.00547,-28.04991,501.55549,5.96015,-969.6672,-0.18423,-0.13862,-969.68958,-0.18632,-0.15496,1491.099892082,-1856.31477,-0.2344,-0.17053
24464,24625,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MUGJQJQROVVGMT-FOCLMDBBSA-N,-1.086,381.13008,-66.42582,661.60621,7.27365,-1856.3259,-0.24052,-0.18775,-1856.38335,-0.24174,-0.18404,3452.927826041,-1190.88834,-0.17876,-0.11927
24465,24626,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,MUKVKMBRQQMXMH-FOCLMDBBSA-N,-4.139,457.97222,-43.31925,786.13131,8.2956,-4031.45133,-0.27556,-0.21334,-4031.49002,-0.25569,-0.19374,5941.670229779,-2161.20647,-0.24582,-0.18318
24466,24627,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4O,MUUWQDXYRRRMDN-FOCLMDBBSA-N,-4.86,452.1944,-43.37922,741.03947,7.92554,-4031.4299,-0.26624,-0.20291,-4031.46948,-0.25107,-0.18417,6049.88271619,-2161.20174,-0.24422,-0.17675
24467,24628,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,MWQFTUNQROTHBW-FOCLMDBBSA-N,-5.755,276.52087,-30.43347,498.52574,5.93529,-1139.85288,-0.20094,-0.15194,-1139.8777,-0.20404,-0.15692,1794.999333126,-2784.6141,-0.25448,-0.18761
24468,24629,Oc1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,MWSROCWSDCQHLV-FOCLMDBBSA-N,-3.738,307.96684,-45.88106,545.1683,6.31807,-1190.90161,-0.16628,-0.11651,-1190.94699,-0.17652,-0.13389,2067.538821612,-1667.93366,-0.23372,-0.168
24469,24630,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,MXEFVPDSPRROKW-FOCLMDBBSA-N,-5.633,290.7933,-18.53947,526.74337,6.16686,-1310.9694,-0.22784,-0.15932,-1310.98045,-0.2288,-0.16279,1895.690408676,-3408.02057,-0.26437,-0.19764
24470,24631,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,MXZHVICQODIGEH-FOCLMDBBSA-N,-2.552,359.91582,-56.60634,622.97927,6.95665,-1667.94214,-0.23903,-0.18355,-1667.98951,-0.24013,-0.17992,2999.604343473,-1211.82633,-0.22311,-0.15746
24471,24632,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)S(=O)(=O)O,NAPRGLOHAQHUQQ-FOCLMDBBSA-N,-2.507,337.0123,-48.77013,597.51002,6.74763,-1479.54795,-0.23017,-0.16175,-1479.5892,-0.23444,-0.16755,2507.016007497,-1024.97924,-0.18582,-0.1295
24472,24633,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,NAYUUPATGYDUKN-FOCLMDBBSA-N,-3.022,380.74074,-63.96612,654.11665,7.21219,-1856.33417,-0.248,-0.20202,-1856.38888,-0.24683,-0.19161,3486.06939147,-1667.93571,-0.23195,-0.16437
24473,24634,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,NAZWOXRLEYAMRO-FOCLMDBBSA-N,-3.731,286.97099,-41.77256,513.36749,6.05709,-1290.16741,-0.19764,-0.14733,-1290.20513,-0.20053,-0.15297,2072.846941862,-1135.59132,-0.17065,-0.11713
24474,24635,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NBYKZCKPBCMYNG-CCEZHUSRSA-N,-0.829,317.87336,-54.79205,560.97866,6.44782,-1246.19221,-0.16541,-0.11486,-1246.24722,-0.1767,-0.1344,2198.497551075,-2784.6233,-0.2507,-0.18528
24475,24636,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,NCAKYZICCAOCDL-OUKQBFOZSA-N,-0.804,283.99065,-32.06576,512.84336,6.05279,-1024.97188,-0.17809,-0.13753,-1025.00036,-0.18486,-0.15378,1632.857974763,-1291.16294,-0.22706,-0.16145
24476,24637,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,NCNAUZMXZNYALR-FOCLMDBBSA-N,-1.62,292.05348,-46.01549,520.08437,6.11221,-1365.32739,-0.1985,-0.14184,-1365.37049,-0.20142,-0.14929,2218.987869278,-4654.81772,-0.26537,-0.20583
24477,24638,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,NCNSLMGCFNSTPO-FOCLMDBBSA-N,-3.713,310.43399,-36.71253,555.33112,6.40148,-1291.16139,-0.23362,-0.17529,-1291.19006,-0.23252,-0.17522,2119.154830064,-1080.28845,-0.16434,-0.12215
24478,24639,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,NCTMTVUEINHCJM-BUHFOSPRSA-N,-0.94,287.99954,-41.71197,512.85384,6.05287,-1290.15982,-0.19345,-0.15347,-1290.19725,-0.19524,-0.15693,2083.6067414,-1667.93854,-0.23307,-0.16718
24479,24640,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,NETWUDXQVXWFOW-FOCLMDBBSA-N,-3.633,318.5381,-51.1549,557.099,6.41598,-1246.19213,-0.15261,-0.12026,-1246.24398,-0.16425,-0.13808,2221.620178319,-1365.3073,-0.19779,-0.13952
24480,24641,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,NHADACVDYLGXPF-FOCLMDBBSA-N,-3.696,293.0088,-46.79247,519.79892,6.10987,-1365.31964,-0.19151,-0.1488,-1365.363,-0.19414,-0.15292,2229.99165201,-1291.15872,-0.22528,-0.15715
24481,24642,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,NKKCDWBULMOUSD-FOCLMDBBSA-N,-3.486,381.40225,-66.26839,654.20437,7.21291,-1856.32485,-0.24082,-0.18521,-1856.38278,-0.243,-0.18305,3506.860363339,-1215.00321,-0.19862,-0.14595
24482,24643,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,NKTXADBOMPPFES-FOCLMDBBSA-N,-5.648,421.53129,-45.65431,718.84427,7.74339,-3408.0114,-0.25213,-0.19037,-3408.05306,-0.24428,-0.1808,4847.394730754,-1667.93924,-0.23927,-0.1809
24483,24644,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)c(F)c4,NMYFQCQWCCRGIJ-FOCLMDBBSA-N,-5.631,289.63302,-46.00003,514.89077,6.06959,-1290.15668,-0.19815,-0.14605,-1290.2002,-0.20143,-0.1533,2067.280228965,-1080.27865,-0.18811,-0.13074
24484,24645,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4,NPZKGRUODQNWDX-FOCLMDBBSA-N,-4.792,278.231,-39.53606,506.10533,5.99749,-1139.85175,-0.20841,-0.13787,-1139.88889,-0.21733,-0.14977,1761.057912199,-1190.9044,-0.16711,-0.11155
24485,24646,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,NQBJICAGYJSOLW-BUHFOSPRSA-N,-0.801,296.50088,-19.05794,533.35246,6.2211,-1410.12436,-0.23055,-0.16,-1410.1364,-0.22982,-0.16303,2055.992732401,-1410.1089,-0.22804,-0.1617
24486,24647,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4F,NQNFCFKSWSKWLG-FOCLMDBBSA-N,-5.521,278.96875,-36.35911,503.92095,5.97956,-1139.84001,-0.19712,-0.14869,-1139.8723,-0.20367,-0.15728,1774.162096311,-1856.32644,-0.23515,-0.17115
24487,24648,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,NQWYKVLZJMSPBG-FOCLMDBBSA-N,-4.727,277.44089,-18.71789,504.50251,5.98434,-1112.66621,-0.22032,-0.15218,-1112.67829,-0.22528,-0.1602,1635.789771523,-1214.99818,-0.20299,-0.1369
24488,24649,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,NRAYKSSCZTYDEK-FOCLMDBBSA-N,-3.793,337.02412,-48.55115,597.76678,6.74974,-1479.54605,-0.2286,-0.16325,-1479.58698,-0.2325,-0.16932,2511.872260232,-1310.97789,-0.22577,-0.16012
24489,24650,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,NSXUJGSCMAHZIS-FOCLMDBBSA-N,-4.364,424.84888,-46.24328,719.29401,7.74708,-3408.02762,-0.26342,-0.20145,-3408.07027,-0.24851,-0.18623,4784.071468391,-1080.29508,-0.17638,-0.12666
24490,24651,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,NUCPTRRUKPUCGZ-FOCLMDBBSA-N,-4.94,450.1456,-44.05323,731.92171,7.85072,-4031.40205,-0.25844,-0.19764,-4031.44315,-0.24658,-0.18613,6322.418105664,-1214.99987,-0.18881,-0.14463
24491,24652,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,NULBWEWEZSMUDK-FOCLMDBBSA-N,-4.793,283.5113,-19.66379,517.95778,6.09476,-1211.82194,-0.22034,-0.15782,-1211.83484,-0.22262,-0.16311,1754.795943751,-989.52086,-0.20354,-0.1445
24492,24653,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,NWAUEQPNFYNPME-FOCLMDBBSA-N,-5.425,278.93043,-32.41766,498.25651,5.93308,-1139.84227,-0.20114,-0.15209,-1139.86961,-0.20403,-0.15756,1794.245034271,-3408.01967,-0.269,-0.20698
24493,24654,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,NWBDVPWTWZLBQT-OUKQBFOZSA-N,-0.85,277.14661,-19.37159,501.73306,5.96161,-1112.66761,-0.21836,-0.15262,-1112.68079,-0.22327,-0.16108,1644.842427534,-4031.40156,-0.25507,-0.19477
24494,24655,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,NZIXLMNUZGPAHQ-FOCLMDBBSA-N,-3.747,270.40005,-24.722,491.67905,5.8791,-1064.70046,-0.21103,-0.15054,-1064.71897,-0.2148,-0.15692,1651.19376213,-2784.61872,-0.26409,-0.19916
24495,24656,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,OAVXWBSYKCKBPW-FOCLMDBBSA-N,-3.268,280.13153,-34.04495,506.58057,6.00139,-1139.8373,-0.20078,-0.14263,-1139.86793,-0.20806,-0.15367,1775.733770259,-1215.0184,-0.20891,-0.14045
24496,24657,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4,OBCTVZYKWUOXNG-FOCLMDBBSA-N,-5.079,424.5582,-44.03625,725.6774,7.79947,-3408.02096,-0.261,-0.19609,-3408.06091,-0.24514,-0.18143,4856.200964224,-1856.31341,-0.23197,-0.1713
24497,24658,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)S(=O)(=O)O,OBICSGQTUDHIRH-FOCLMDBBSA-N,-2.324,289.81723,-28.36011,526.61466,6.16581,-1102.76436,-0.21891,-0.1547,-1102.78546,-0.22521,-0.16371,1704.148175931,-1135.59253,-0.16682,-0.11939
24498,24659,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,OEKZELPQOUYWDG-FOCLMDBBSA-N,-2.323,284.36354,-37.75861,507.06001,6.00533,-1214.99673,-0.1942,-0.15216,-1215.03,-0.19713,-0.15749,1932.582749256,-1608.40408,-0.23498,-0.16813
24499,24660,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,OFVNVTSATUMVTB-FOCLMDBBSA-N,-1.624,311.02623,-39.03388,556.10655,6.40784,-1291.14941,-0.22256,-0.15486,-1291.18187,-0.22805,-0.16367,2140.75629653,-1139.84678,-0.19623,-0.14306
24500,24661,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,OJZOZXKDYSOCDW-FOCLMDBBSA-N,-3.702,290.57501,-39.37867,525.37695,6.15565,-1080.29,-0.1835,-0.12326,-1080.32745,-0.19165,-0.14057,1762.037140608,-3408.02199,-0.26244,-0.19642
24501,24662,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OLNFVKGLJAGZEL-CCEZHUSRSA-N,-1.049,282.78671,-33.48901,514.96285,6.07018,-1024.97611,-0.18977,-0.13125,-1025.00728,-0.19344,-0.14785,1620.463159821,-2044.71224,-0.24345,-0.18933
24502,24663,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,OLPXGJMHPLLSFN-FOCLMDBBSA-N,-5.431,289.77337,-34.83927,516.53042,6.08305,-1080.29524,-0.16617,-0.12568,-1080.32749,-0.17511,-0.14009,1792.895591893,-2784.61385,-0.25825,-0.18935
24503,24664,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,OMKHOMSPSNHBQC-FOCLMDBBSA-N,-4.678,277.82497,-36.12507,505.7004,5.99417,-1139.84931,-0.20487,-0.14197,-1139.88156,-0.21,-0.15332,1765.414669234,-969.66718,-0.18418,-0.13873
24504,24665,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,ONAXYMPDWNYENL-FOCLMDBBSA-N,-3.563,275.14032,-37.30607,504.18442,5.98173,-1064.67957,-0.20071,-0.13933,-1064.71438,-0.20986,-0.15376,1612.488415606,-1856.32635,-0.2403,-0.18767
24505,24666,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,OODSRSTXLLFUSZ-FOCLMDBBSA-N,-5.01,283.96019,-41.68971,511.17784,6.03912,-1215.00196,-0.19512,-0.14353,-1215.04027,-0.2034,-0.15328,1911.387229498,-4031.45093,-0.27573,-0.21329
24506,24667,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OPKDIZTXHDZVNH-FOCLMDBBSA-N,-1.616,287.05972,-43.90417,514.52047,6.06655,-1290.17246,-0.20062,-0.14203,-1290.21356,-0.20376,-0.14917,2070.043074766,-4031.42953,-0.26623,-0.20289
24507,24668,O=C(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,OPPUEIKTXQANBQ-FOCLMDBBSA-N,-3.917,282.94502,-37.55958,510.57856,6.0342,-1214.99736,-0.19201,-0.1409,-1215.03254,-0.19929,-0.1529,1934.229724688,-1139.85265,-0.20097,-0.15197
24508,24669,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ORVPATBBLCFROW-VAWYXSNFSA-N,-0.882,290.61334,-37.17318,519.10004,6.10414,-1080.29193,-0.18392,-0.12525,-1080.32661,-0.19016,-0.14058,1782.347360524,-1190.90125,-0.16629,-0.11651
24509,24670,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,OSZCOEUJULIZEW-FOCLMDBBSA-N,-4.966,293.87233,-47.84575,524.63487,6.14956,-1365.31798,-0.19805,-0.13982,-1365.36432,-0.20352,-0.14988,2204.85329367,-1310.9692,-0.22786,-0.15935
24510,24671,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,OTOKKAFEAWMZQJ-FOCLMDBBSA-N,-3.624,298.8736,-40.81941,531.03864,6.20211,-1135.58544,-0.17312,-0.12733,-1135.62353,-0.17895,-0.14259,1930.411556934,-1667.94216,-0.23902,-0.18357
24511,24672,Oc1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,OTQBXRZBQRIFOB-FOCLMDBBSA-N,-3.501,296.86759,-19.01985,534.71153,6.23226,-1410.1199,-0.22965,-0.16179,-1410.13154,-0.22863,-0.16385,2043.397373977,-1479.548,-0.2302,-0.16179
24512,24673,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,OTRPOPJOHKMILW-FOCLMDBBSA-N,-3.788,302.18655,-42.76608,532.96959,6.21796,-1135.58518,-0.1651,-0.12651,-1135.62745,-0.17578,-0.14337,1921.88459383,-1856.33462,-0.24817,-0.20193
24513,24674,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,OTVPNOPWIKHVQJ-FOCLMDBBSA-N,-3.71,297.63075,-18.59401,532.20334,6.21167,-1410.1183,-0.22842,-0.16415,-1410.12962,-0.22742,-0.16629,2056.182835127,-1290.16687,-0.19768,-0.14734
24514,24675,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,OUVUGMQNXKAXAA-FOCLMDBBSA-N,-3.557,300.94267,-43.5778,535.29351,6.23703,-1135.58906,-0.16293,-0.12063,-1135.63278,-0.1752,-0.13845,1907.706279895,-1246.19204,-0.16538,-0.11483
24515,24676,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,OVSCKGTZLYLSPK-FOCLMDBBSA-N,-4.971,291.04216,-18.03053,521.47258,6.12361,-1310.96175,-0.22646,-0.16111,-1310.97256,-0.22732,-0.16491,1913.179789399,-1024.97194,-0.17815,-0.13766
24516,24677,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,OVXCXSRRYWMNLE-FOCLMDBBSA-N,-5.013,284.05478,-19.26367,514.20866,6.06399,-1211.82282,-0.2215,-0.15758,-1211.83551,-0.22427,-0.16348,1768.702555001,-1365.3273,-0.19854,-0.14191
24517,24678,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,OZHWZRVNIOOPKE-FOCLMDBBSA-N,-5.254,292.7966,-40.45611,524.6071,6.14933,-1080.28537,-0.18408,-0.12104,-1080.32605,-0.19191,-0.13885,1762.483481701,-1291.16138,-0.23352,-0.17529
24518,24679,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,OZVMDEPUURPYNV-FOCLMDBBSA-N,-3.268,289.79741,-19.57757,527.65299,6.17433,-1310.98423,-0.22818,-0.15606,-1310.99692,-0.22912,-0.1607,1898.056904,-1290.15918,-0.19345,-0.15345
24519,24680,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,PATREZYJLFNSPS-FOCLMDBBSA-N,-3.685,301.8767,-43.54771,532.61159,6.21502,-1135.58809,-0.18094,-0.12139,-1135.63126,-0.18782,-0.13865,1915.345531567,-1246.19205,-0.15258,-0.12024
24520,24681,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,PCPVVHCUWZEHLM-FOCLMDBBSA-N,-5.765,365.46808,-58.22883,638.54525,7.0844,-1667.94291,-0.23343,-0.16938,-1667.99204,-0.23687,-0.1729,2953.456076065,-1365.31953,-0.19154,-0.14876
24521,24682,c1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,PCTVCBZYABIVGU-FOCLMDBBSA-N,-5.005,284.17968,-19.54655,521.02864,6.11996,-1211.82555,-0.22212,-0.15764,-1211.8379,-0.22409,-0.16223,1740.287155838,-1856.3251,-0.24086,-0.18519
24522,24683,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,PDBFZJFXHNLXGZ-FOCLMDBBSA-N,-3.711,467.75678,-51.42637,791.59696,8.34046,-4031.44031,-0.27732,-0.21444,-4031.48887,-0.25626,-0.19277,6006.215603346,-3408.01153,-0.25208,-0.19034
24523,24684,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)O,PFGIPGNSTZNTNS-FOCLMDBBSA-N,-4.781,292.16609,-33.96599,516.6157,6.08375,-1080.28514,-0.16977,-0.13035,-1080.31806,-0.17756,-0.14455,1792.828804725,-1290.15654,-0.19813,-0.14601
24524,24685,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PGCMFZALXWSDNP-BUHFOSPRSA-N,-1.332,382.45268,-66.3604,649.79688,7.17674,-1856.33153,-0.24159,-0.18469,-1856.38877,-0.24493,-0.18068,3539.653424054,-1139.85169,-0.2084,-0.13785
24525,24686,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PHEWSZNRSLYIHZ-VAWYXSNFSA-N,-0.816,274.5525,-33.29387,504.74133,5.9863,-1064.68269,-0.20406,-0.13917,-1064.71224,-0.21033,-0.15325,1622.470849673,-1410.12417,-0.23057,-0.15998
24526,24687,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,PHMJTQBTRBDOLA-FOCLMDBBSA-N,-1.342,290.83401,-18.72679,520.19325,6.11311,-1310.96309,-0.224,-0.16144,-1310.97502,-0.22516,-0.1658,1922.990779982,-1139.83995,-0.19716,-0.14867
24527,24688,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,PHMWXLLRSFJGDB-FOCLMDBBSA-N,-3.832,301.08433,-40.44637,531.32956,6.2045,-1135.59315,-0.17351,-0.12214,-1135.63305,-0.18212,-0.13829,1931.878915659,-1112.66596,-0.22031,-0.15216
24528,24689,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PHSJBDCWSNKRPI-FOCLMDBBSA-N,-3.223,284.37934,-19.02579,516.3072,6.08122,-1211.82044,-0.223,-0.15705,-1211.83256,-0.22556,-0.1624,1758.170753249,-1479.54607,-0.22857,-0.16324
24529,24690,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,PMJJLJZCFFURSW-FOCLMDBBSA-N,-4.975,286.42328,-43.45547,515.79663,6.07702,-1290.17416,-0.20076,-0.14034,-1290.2149,-0.20483,-0.14975,2057.167715318,-3408.02761,-0.26345,-0.20148
24530,24691,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4F,PMWWRLQJZFDCBY-FOCLMDBBSA-N,-5.475,356.97306,-57.88084,615.49535,6.89523,-1667.91906,-0.22922,-0.16276,-1667.96908,-0.23154,-0.16932,3111.623426639,-4031.4018,-0.25837,-0.1976
24531,24692,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4,PNYZETCXZHLRFJ-FOCLMDBBSA-N,-4.133,310.42376,-37.18308,555.98108,6.40681,-1291.16436,-0.2333,-0.17451,-1291.1937,-0.23519,-0.17264,2095.287654566,-1211.82175,-0.22036,-0.1578
24532,24693,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,POIRHMXQBACESV-CCEZHUSRSA-N,-1.171,297.08589,-42.96579,532.94088,6.21772,-1135.59866,-0.17233,-0.12102,-1135.63963,-0.17967,-0.13821,1918.156863977,-1139.84217,-0.20114,-0.15208
24533,24694,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,POTZJKCLEPWJQW-FOCLMDBBSA-N,-2.845,289.21613,-38.6873,521.66957,6.12522,-1080.30274,-0.18112,-0.11865,-1080.33938,-0.19131,-0.13588,1776.929043682,-1112.66748,-0.21831,-0.15256
24534,24695,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PPGLAZLXEIPCBI-FOCLMDBBSA-N,-1.409,463.35524,-51.80177,768.07114,8.14739,-4031.42354,-0.26877,-0.20521,-4031.47233,-0.25321,-0.18677,5972.681068734,-1064.70002,-0.21107,-0.15059
24535,24696,c1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,PRJRALRPYNDUAH-FOCLMDBBSA-N,-4.933,387.27333,-67.73626,660.61201,7.26549,-1856.31472,-0.23165,-0.17113,-1856.37393,-0.23611,-0.17625,3512.219478935,-1139.83722,-0.20081,-0.14261
24536,24697,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,PRPFJSYVLVAFDM-FOCLMDBBSA-N,-3.226,272.70094,-31.06068,496.97167,5.92253,-1064.69277,-0.20864,-0.14297,-1064.71956,-0.21656,-0.15355,1632.877645313,-3408.02089,-0.26103,-0.19608
24537,24698,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,PTOIWCNFKUQWNT-CCEZHUSRSA-N,-0.888,386.1724,-67.78483,658.01099,7.24415,-1856.32128,-0.23429,-0.1695,-1856.38081,-0.23845,-0.1743,3514.754238751,-1102.76442,-0.21893,-0.1547
24538,24699,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PUNHHDVAAKPKMK-BUHFOSPRSA-N,-0.841,291.26701,-19.09763,527.64949,6.1743,-1310.97365,-0.22575,-0.16199,-1310.98534,-0.22606,-0.16481,1886.573248924,-1214.99673,-0.19421,-0.15215
24539,24700,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,PYKYZPQJJKCKHG-FOCLMDBBSA-N,-4.264,302.97515,-18.14914,536.9758,6.25084,-1509.25586,-0.23055,-0.16597,-1509.26682,-0.22809,-0.1672,2224.973885051,-1291.14946,-0.22255,-0.15487
24540,24701,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,PYOGEZWQBNCHGX-FOCLMDBBSA-N,-4.877,309.00034,-45.72775,547.51629,6.33734,-1190.89109,-0.17291,-0.12135,-1190.93686,-0.18198,-0.13938,2054.533527892,-1080.29007,-0.1835,-0.12324
24541,24702,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,QAXQYKRMSQLBMP-FOCLMDBBSA-N,-5.693,290.52369,-19.15293,524.87097,6.1515,-1310.97029,-0.22483,-0.1598,-1310.98239,-0.22541,-0.16374,1905.380686676,-1024.97616,-0.18979,-0.13123
24542,24703,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,QBACAANPAOCDFD-FOCLMDBBSA-N,-3.555,350.2516,-35.81755,614.69844,6.88869,-2161.20522,-0.24531,-0.18362,-2161.23565,-0.23602,-0.17797,2910.116364514,-1080.2953,-0.16613,-0.1257
24543,24704,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,QBHRSRDIFXBLPQ-FOCLMDBBSA-N,-4.149,309.22458,-45.19127,541.94914,6.29165,-1190.90149,-0.15895,-0.1159,-1190.94666,-0.17045,-0.13269,2081.825491095,-1139.84923,-0.20486,-0.14196
24544,24705,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,QCCKREXKFSIHNW-FOCLMDBBSA-N,-3.268,331.65783,-47.4921,584.5733,6.64146,-1479.54739,-0.23366,-0.17622,-1479.58768,-0.2371,-0.17489,2556.579994475,-1064.67949,-0.20073,-0.13935
24545,24706,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,QDGYONAYXBDAFU-FOCLMDBBSA-N,-3.549,357.09183,-54.48363,627.30849,6.99218,-1667.94336,-0.24176,-0.18959,-1667.98929,-0.24263,-0.18308,2923.777309496,-1215.00198,-0.19515,-0.14352
24546,24707,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,QENSUEHQJKOLRC-FOCLMDBBSA-N,-4.9,418.55933,-40.78963,720.93732,7.76057,-3408.03495,-0.26929,-0.21094,-3408.07139,-0.25057,-0.19313,4991.437395532,-1290.17189,-0.20062,-0.14195
24547,24708,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QFHXRPDGZQEPSW-FOCLMDBBSA-N,-4.848,284.04317,-19.66562,513.33885,6.05685,-1211.82416,-0.22281,-0.15513,-1211.83732,-0.22552,-0.16137,1767.797959997,-1214.99739,-0.19203,-0.14093
24548,24709,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,QGAVETJMFMSODJ-FOCLMDBBSA-N,-3.383,383.83978,-33.86489,654.34537,7.21406,-2784.62441,-0.25532,-0.18914,-2784.6532,-0.24247,-0.17699,3822.678088009,-1080.29194,-0.18391,-0.12525
24549,24710,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QGTFKPFYZXAVDA-FOCLMDBBSA-N,-3.79,270.81308,-19.28809,498.01641,5.93111,-1013.5217,-0.2151,-0.15057,-1013.53449,-0.2216,-0.15981,1490.437346038,-1365.31739,-0.19807,-0.13985
24550,24711,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,QIGIWLZLACWDNU-FOCLMDBBSA-N,-3.627,325.92409,-56.36137,566.94157,6.49676,-1301.50513,-0.16099,-0.1102,-1301.56117,-0.17258,-0.12855,2381.021692274,-1135.58531,-0.17312,-0.12731
24551,24712,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(N)c4N,QILKENFCHGZNPZ-FOCLMDBBSA-N,-4.63,414.40727,-38.61219,704.25511,7.62366,-3408.02719,-0.2539,-0.19073,-3408.06128,-0.2452,-0.18006,4897.412131716,-1410.11971,-0.22964,-0.16181
24552,24713,Oc1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,QKGREPFESRWFHH-FOCLMDBBSA-N,-3.406,297.68882,-51.50965,529.29102,6.18777,-1440.47058,-0.18679,-0.14523,-1440.52036,-0.19286,-0.15312,2384.387225697,-1135.58507,-0.1651,-0.12649
24553,24714,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,QKLLWPWMZRTWNO-FOCLMDBBSA-N,-3.255,360.05093,-55.97848,624.77953,6.97142,-1667.942,-0.24018,-0.18383,-1667.98903,-0.24078,-0.18107,2991.622785588,-1410.11803,-0.22838,-0.16413
24554,24715,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QNWHIUWKFIOXAV-BUHFOSPRSA-N,-1.172,302.92727,-46.72249,540.56937,6.28033,-1135.58005,-0.16945,-0.12397,-1135.62681,-0.18228,-0.14438,1890.092272959,-1135.58892,-0.16297,-0.12058
24555,24716,Oc1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,QOZUXRKIRRMKMV-FOCLMDBBSA-N,-3.683,316.63487,-53.84241,557.94171,6.4229,-1246.2045,-0.16309,-0.11093,-1246.2582,-0.17516,-0.13026,2215.243390336,-1310.96146,-0.22648,-0.16113
24556,24717,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,QPIBMEGSJFWTFQ-FOCLMDBBSA-N,-4.113,381.09805,-34.36346,647.55611,7.15835,-2784.61467,-0.25195,-0.18649,-2784.64424,-0.24113,-0.176,3903.781728534,-1211.82257,-0.22151,-0.15756
24557,24718,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,QQOVSVAMYWGILN-FOCLMDBBSA-N,-5.749,296.84976,-18.52067,533.94632,6.22598,-1410.12096,-0.23068,-0.16198,-1410.13202,-0.2298,-0.16406,2044.790943776,-1080.28544,-0.18412,-0.12112
24558,24719,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,QQRWKBOXPYHOCD-FOCLMDBBSA-N,-4.292,360.06049,-59.04146,624.12447,6.96605,-1667.92756,-0.23057,-0.16648,-1667.97869,-0.23476,-0.17165,3034.773633349,-1310.98363,-0.22824,-0.15604
24559,24720,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QRBGKSPGZVFRHV-FOCLMDBBSA-N,-5.55,483.7794,-48.64356,796.75638,8.3828,-4654.8169,-0.27547,-0.21414,-4654.86288,-0.25679,-0.19682,7457.244332054,-1135.58806,-0.18095,-0.12135
24560,24721,O=C(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,QRIPRLCXWDTPMV-FOCLMDBBSA-N,-4.157,456.34996,-46.47835,749.19437,7.99247,-4031.42908,-0.27395,-0.21225,-4031.47133,-0.255,-0.19165,6086.995673735,-1667.94295,-0.23353,-0.16938
24561,24722,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QRONOLUWJYBJBC-CCEZHUSRSA-N,-1.181,275.04948,-37.6776,504.56872,5.98488,-1064.68484,-0.20764,-0.13496,-1064.72026,-0.22061,-0.14961,1613.622886869,-1211.82543,-0.22217,-0.15764
24562,24723,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QRUJHTIFQLARQS-VAWYXSNFSA-N,-0.85,316.49597,-53.22838,557.23866,6.41713,-1246.20484,-0.16412,-0.11089,-1246.25854,-0.17586,-0.12986,2212.348571331,-4031.44011,-0.27745,-0.21444
24563,24724,c1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,QRVDWYGVJGWUAA-FOCLMDBBSA-N,-5.456,280.91739,-35.05669,506.93766,6.00432,-1215.01482,-0.20311,-0.14549,-1215.04539,-0.20562,-0.15357,1923.040571535,-1080.28515,-0.16976,-0.13031
24564,24725,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,QRWNGDSOFIZZMU-FOCLMDBBSA-N,-4.284,319.11069,-54.00986,558.7479,6.42952,-1246.1889,-0.16545,-0.12075,-1246.2422,-0.17691,-0.1397,2213.884360738,-1856.33187,-0.24153,-0.18469
24565,24726,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QRZQJMXAWGGCAN-FOCLMDBBSA-N,-5.565,300.96583,-44.28327,536.80829,6.24946,-1135.59617,-0.16978,-0.11411,-1135.64111,-0.18081,-0.13223,1911.999832979,-1064.68261,-0.20408,-0.13922
24566,24727,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4O,QSVKJWUNRSVRTK-FOCLMDBBSA-N,-4.374,309.46793,-50.41019,548.67787,6.34687,-1190.88862,-0.16733,-0.12192,-1190.93915,-0.17968,-0.14187,2050.339696534,-1310.96282,-0.22401,-0.16145
24567,24728,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,QSYDFXFOXVHVCO-FOCLMDBBSA-N,-4.272,385.84337,-40.24615,656.24667,7.22967,-2784.61447,-0.24694,-0.1822,-2784.65102,-0.2403,-0.17508,3787.595848798,-1135.59304,-0.1735,-0.12211
24568,24729,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,QTGVKTRJPRSDAN-CCEZHUSRSA-N,-1.174,495.35733,-51.47171,812.38591,8.51107,-4654.85123,-0.2916,-0.23336,-4654.90048,-0.26533,-0.20401,7332.419581288,-1211.82015,-0.22302,-0.15707
24569,24730,O=C(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QTMLYCNWHASQIU-FOCLMDBBSA-N,-4.854,357.02079,-56.92389,618.33866,6.91857,-1667.93919,-0.23652,-0.18004,-1667.9879,-0.24009,-0.17744,3045.573733434,-1290.17374,-0.20075,-0.14035
24570,24731,Oc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,QUFMSHRPMRFCMG-FOCLMDBBSA-N,-3.747,296.64186,-18.1274,533.67181,6.22372,-1410.11025,-0.22753,-0.16402,-1410.12077,-0.2263,-0.16588,2054.212740813,-1667.91915,-0.22915,-0.16274
24571,24732,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QUQFDFOYPGBKCT-FOCLMDBBSA-N,-3.767,454.33369,-43.77501,795.6297,8.37355,-4031.4421,-0.27173,-0.20897,-4031.48127,-0.2536,-0.19171,6079.504951504,-1291.16442,-0.2332,-0.17449
24572,24733,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,QVECYOQZOSNVQY-FOCLMDBBSA-N,-4.984,278.37272,-39.19246,507.70103,6.01059,-1139.84651,-0.20237,-0.1421,-1139.88304,-0.20932,-0.15366,1759.269658125,-1135.59825,-0.17232,-0.12102
24573,24734,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,QXWKRTVVDTVSSR-FOCLMDBBSA-N,-4.749,285.07728,-18.64163,513.13625,6.05519,-1211.81891,-0.22221,-0.15924,-1211.83074,-0.22491,-0.16485,1769.661141921,-1080.30283,-0.18115,-0.11864
24574,24735,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,QYMDMKFEVRIIRP-FOCLMDBBSA-N,-5.041,287.32731,-41.96758,514.15025,6.06351,-1290.16163,-0.19262,-0.15217,-1290.19909,-0.19584,-0.15704,2070.452017889,-4031.42338,-0.26873,-0.20527
24575,24736,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,QYYJSAABQIKCPU-FOCLMDBBSA-N,-4.255,386.07554,-39.88039,668.26436,7.32829,-2784.61361,-0.24682,-0.18239,-2784.6492,-0.23917,-0.17578,3781.547937155,-1856.31503,-0.23165,-0.17109
24576,24737,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4,RAZDAQJRMKIFAQ-FOCLMDBBSA-N,-4.514,277.62542,-32.25036,503.83527,5.97886,-1139.84852,-0.20155,-0.14283,-1139.87642,-0.20591,-0.15369,1777.03663036,-1064.69268,-0.20866,-0.14296
24577,24738,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,RBHXNZLJZGGQDG-FOCLMDBBSA-N,-3.816,273.91776,-23.44322,495.44513,5.91,-969.6715,-0.19346,-0.14219,-969.69062,-0.19746,-0.15548,1510.125263855,-1856.32157,-0.23432,-0.16953
24578,24739,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,RBXRWZAYKREESK-FOCLMDBBSA-N,-3.677,382.72308,-68.08701,656.43883,7.23125,-1856.31849,-0.2358,-0.16835,-1856.3786,-0.23957,-0.17228,3494.126569954,-1310.97341,-0.22573,-0.16197
24579,24740,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,RCOAIVJOGHRZJY-FOCLMDBBSA-N,-3.739,275.17421,-32.63511,499.15796,5.94047,-1064.67695,-0.20425,-0.14729,-1064.70537,-0.20974,-0.15802,1630.739589202,-1509.25567,-0.23055,-0.16598
24580,24741,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,RDEOHKZXCLLRHU-FOCLMDBBSA-N,-5.017,291.1572,-35.03526,521.5351,6.12412,-1080.28099,-0.16561,-0.1312,-1080.31437,-0.17317,-0.14568,1783.447417362,-1190.89096,-0.17293,-0.12137
24581,24742,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,RDPDNCBTROAMDZ-FOCLMDBBSA-N,-3.568,284.31797,-38.17911,506.48029,6.00057,-1215.00179,-0.19839,-0.14721,-1215.03582,-0.20213,-0.15344,1930.239718821,-1310.97012,-0.22482,-0.1598
24582,24743,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,RDSUSMWIOJRWLU-FOCLMDBBSA-N,-4.88,426.06581,-44.97855,745.84974,7.96502,-3408.02933,-0.26448,-0.20286,-3408.06995,-0.24746,-0.18883,4857.422845781,-2161.20527,-0.2454,-0.18371
24583,24744,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,REGABGOFDUEZEV-FOCLMDBBSA-N,-5.802,483.11466,-48.87854,803.97587,8.44205,-4654.83226,-0.29104,-0.23327,-4654.87926,-0.26393,-0.20527,7219.448012935,-1190.90116,-0.15899,-0.1159
24584,24745,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,RELJCXHCXSVINB-FOCLMDBBSA-N,-4.959,283.26483,-19.8281,509.69137,6.02692,-1211.82047,-0.22111,-0.15524,-1211.8343,-0.22403,-0.1622,1783.748067429,-1479.54745,-0.23375,-0.17618
24585,24746,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,RFYAAXMQOAAESG-FOCLMDBBSA-N,-5.748,311.39331,-48.47525,548.01318,6.34142,-1190.88454,-0.15982,-0.12478,-1190.93351,-0.17107,-0.14304,2060.997147675,-1667.94347,-0.24172,-0.18961
24586,24747,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,RGIPUKMKOOMTCK-FOCLMDBBSA-N,-4.937,293.65142,-51.57984,527.15772,6.17026,-1365.31237,-0.1882,-0.13514,-1365.36378,-0.19787,-0.14919,2204.701116062,-3408.03494,-0.26935,-0.21099
24587,24748,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,RHENRGUVIDVULO-FOCLMDBBSA-N,-5.828,308.16427,-45.25029,544.4684,6.31233,-1190.89307,-0.15801,-0.12251,-1190.93811,-0.16881,-0.13991,2064.939037612,-1211.82402,-0.22285,-0.15513
24588,24749,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,RKXBIXXPWLHKDD-FOCLMDBBSA-N,-5.616,284.13776,-37.11183,517.93989,6.09461,-1024.96648,-0.17673,-0.13211,-1024.99852,-0.18425,-0.15237,1610.169695191,-2784.62449,-0.25536,-0.18921
24589,24750,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,RLZGCEDRHZVCNL-FOCLMDBBSA-N,-4.951,435.22874,-49.82129,724.47995,7.78964,-3408.03001,-0.27362,-0.2085,-3408.07684,-0.25317,-0.18673,4860.256305073,-1013.5216,-0.21509,-0.15052
24590,24751,c1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,RMBCOXLFHSCIOK-FOCLMDBBSA-N,-5.672,430.25036,-44.6869,735.72935,7.88197,-3408.03703,-0.26618,-0.19962,-3408.07763,-0.24997,-0.18251,4734.778886317,-1301.50471,-0.16099,-0.11028
24591,24752,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4,RMFZEWLLLLIONA-FOCLMDBBSA-N,-4.968,289.0853,-45.21503,517.24846,6.08894,-1290.15806,-0.19783,-0.14434,-1290.2011,-0.20316,-0.15404,2054.975641906,-3408.02714,-0.25392,-0.19074
24592,24753,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,RNAAYFJUNBFUQB-FOCLMDBBSA-N,-3.718,281.70097,-32.35893,512.80498,6.05247,-1024.98245,-0.18317,-0.13199,-1025.01159,-0.19053,-0.14788,1629.394603028,-1440.4705,-0.18678,-0.14525
24593,24754,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,RNOCGMOWPOMDFB-FOCLMDBBSA-N,-5.426,315.77057,-38.37087,570.95431,6.52969,-1291.16482,-0.22878,-0.15984,-1291.19507,-0.23241,-0.16516,2048.402852631,-1667.94209,-0.24008,-0.1839
24594,24755,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ROAQSCQMBJUGTK-CCEZHUSRSA-N,-0.864,290.49592,-19.62358,523.33706,6.13891,-1310.97138,-0.22525,-0.15966,-1310.98417,-0.22583,-0.16352,1902.129082975,-1135.57998,-0.16947,-0.12399
24595,24756,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,RPGIFTNEMNHFRN-FOCLMDBBSA-N,-4.997,290.63876,-19.2664,524.50334,6.14848,-1310.96827,-0.22339,-0.162,-1310.98046,-0.22398,-0.16556,1903.875853977,-1246.20439,-0.16301,-0.11081
24596,24757,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,RPHFYFAJLQAHTI-FOCLMDBBSA-N,-3.102,297.75035,-18.63035,531.46804,6.20564,-1410.11626,-0.22684,-0.16627,-1410.12762,-0.22577,-0.16814,2054.750908499,-2784.61464,-0.25192,-0.1865
24597,24758,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,RPKSCJWIFINPCU-FOCLMDBBSA-N,-4.371,361.01329,-58.1424,617.20668,6.90928,-1667.93086,-0.23269,-0.16514,-1667.9811,-0.2362,-0.16948,3037.242473517,-1410.12075,-0.23069,-0.16198
24598,24759,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,RPTBJELSJSAOBC-FOCLMDBBSA-N,-5.613,452.20703,-43.41698,767.13927,8.13974,-4031.44075,-0.27924,-0.21672,-4031.48045,-0.25693,-0.19504,5916.132268022,-1667.92762,-0.23059,-0.16649
24599,24760,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,RPYTXKDYLIRSKT-FOCLMDBBSA-N,-4.862,288.86306,-45.8748,518.384,6.09826,-1290.16271,-0.19995,-0.13998,-1290.20715,-0.20658,-0.14987,2056.557145525,-4654.81684,-0.2755,-0.21417
24600,24761,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,RQBJEGDVIFBBMP-FOCLMDBBSA-N,-5.569,276.54858,-19.29374,505.10118,5.98925,-1112.66784,-0.21764,-0.15283,-1112.68069,-0.22246,-0.16086,1633.398052479,-4031.42904,-0.27391,-0.21221
24601,24762,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,RQZMSRQKURAEGN-FOCLMDBBSA-N,-3.731,290.16231,-19.49914,529.78145,6.1918,-1310.97974,-0.22711,-0.15792,-1310.99202,-0.22778,-0.16155,1886.399269828,-1064.68473,-0.20767,-0.13502
24602,24763,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,RWJIDZFIWDPXRU-FOCLMDBBSA-N,-3.428,292.00481,-18.64926,524.21911,6.14615,-1310.97212,-0.22508,-0.16407,-1310.98347,-0.22549,-0.16702,1898.387015348,-1246.2044,-0.16412,-0.1109
24603,24764,c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,RXFUQXQTNSYGNJ-FOCLMDBBSA-N,-3.849,304.55493,-23.87457,537.50043,6.25514,-1537.78588,-0.23122,-0.16412,-1537.80397,-0.22908,-0.16418,2135.665361432,-1215.01484,-0.20306,-0.1454
24604,24765,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,RXMZIGVXOLKOPU-FOCLMDBBSA-N,-4.976,461.36229,-50.35114,762.35368,8.10047,-4031.42401,-0.26788,-0.20334,-4031.47176,-0.25216,-0.18583,5986.332224312,-1246.18829,-0.16546,-0.12075
24605,24766,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,RXXLSKGWFOFDKB-FOCLMDBBSA-N,-4.951,355.87039,-54.87999,609.6567,6.84731,-1667.94639,-0.24841,-0.19738,-1667.99219,-0.24564,-0.18525,3057.595443835,-1135.59579,-0.16978,-0.11413
24606,24767,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,RYJBMXBSOQEMFB-BUHFOSPRSA-N,-0.864,334.47796,-48.83307,591.88582,6.70147,-1479.53395,-0.22492,-0.16168,-1479.57536,-0.22953,-0.16903,2582.321612487,-1190.88852,-0.16732,-0.12176
24607,24768,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,RYPRARMZFQOHGT-FOCLMDBBSA-N,-3.265,291.6076,-46.27728,522.61733,6.133,-1365.31814,-0.19119,-0.14389,-1365.36212,-0.1973,-0.15318,2224.308114857,-2784.61448,-0.24694,-0.1822
24608,24769,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4,RYYFROIUDJBAMS-FOCLMDBBSA-N,-4.408,285.6563,-43.53564,515.07334,6.07109,-1214.99065,-0.19822,-0.14191,-1215.03248,-0.20614,-0.15381,1901.223827482,-4654.85145,-0.29161,-0.23335
24609,24770,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,RZZXYPJKXLQBCX-FOCLMDBBSA-N,-3.266,297.18537,-18.65635,531.27408,6.20405,-1410.1126,-0.22861,-0.16364,-1410.12414,-0.22754,-0.16599,2061.197267454,-1667.93922,-0.23654,-0.18005
24610,24771,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,SACWPIWVOCVJIL-FOCLMDBBSA-N,-5.703,290.80376,-18.96847,526.63186,6.16595,-1310.96993,-0.22734,-0.15927,-1310.98159,-0.22786,-0.16242,1892.222009296,-1410.1101,-0.22752,-0.16403
24611,24772,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,SDFDDMIUIWCCTH-FOCLMDBBSA-N,-5.41,310.52729,-29.91568,557.88706,6.42245,-1537.78368,-0.22529,-0.15982,-1537.80838,-0.22735,-0.16471,2033.867406053,-4031.44176,-0.27177,-0.20897
24612,24773,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,SEAKVVXGSSBYHX-FOCLMDBBSA-N,-4.998,361.38224,-57.75938,626.73792,6.9875,-1667.93544,-0.23455,-0.16671,-1667.98481,-0.23731,-0.17022,2979.531443685,-1139.84624,-0.20242,-0.14216
24613,24774,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,SENZKSVTJWMTHZ-FOCLMDBBSA-N,-5.761,277.90793,-18.83356,505.79266,5.99492,-1112.66998,-0.21884,-0.15484,-1112.68206,-0.22358,-0.16231,1630.206516691,-1211.81858,-0.22223,-0.15928
24614,24775,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,SIBRWGWDFLAOBN-FOCLMDBBSA-N,-1.439,416.119,-39.20003,694.5381,7.54392,-3408.0118,-0.25668,-0.19526,-3408.04655,-0.24447,-0.18216,4994.818473635,-1290.16104,-0.19269,-0.15216
24615,24776,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4N,SIGUWEKWLWMCNC-FOCLMDBBSA-N,-4.944,283.66918,-18.83885,512.0861,6.04657,-1211.81428,-0.22069,-0.15702,-1211.82634,-0.22388,-0.16331,1779.318188053,-2784.61362,-0.24679,-0.18238
24616,24777,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,SJYJTNWZHSXBFS-FOCLMDBBSA-N,-3.922,299.89276,-41.83688,533.52601,6.22253,-1135.59068,-0.17479,-0.12367,-1135.63162,-0.18227,-0.14039,1914.885908315,-1139.84821,-0.20158,-0.14287
24617,24778,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)cc4C(=O)O,SJZKHGHVCJHJLB-FOCLMDBBSA-N,-3.878,308.92618,-49.34009,547.82384,6.33987,-1190.89216,-0.16669,-0.11647,-1190.94152,-0.17668,-0.13485,2059.329528645,-969.67153,-0.19347,-0.14215
24618,24779,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,SLBHLWWAOZVEIM-CCEZHUSRSA-N,-1.048,278.59311,-34.90573,502.51415,5.96802,-1139.84343,-0.20183,-0.14972,-1139.87436,-0.20572,-0.15774,1777.710168896,-1856.31878,-0.2359,-0.16841
24619,24780,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,SMKDZKMIMYZWKT-FOCLMDBBSA-N,-5.639,282.03329,-38.96874,507.30838,6.00736,-1215.01188,-0.19828,-0.14703,-1215.04715,-0.20319,-0.15349,1926.803261389,-1064.67684,-0.20423,-0.14727
24620,24781,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,SOOAXLBMNPROMC-FOCLMDBBSA-N,-1.408,389.11789,-67.92891,665.14577,7.3027,-1856.32556,-0.23602,-0.17236,-1856.3845,-0.23937,-0.17555,3484.80156053,-1080.28106,-0.16556,-0.13121
24621,24782,c1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,SQDWPWOFNIMETD-FOCLMDBBSA-N,-5.497,304.19387,-45.55251,538.17098,6.26065,-1135.57611,-0.17062,-0.13033,-1135.62062,-0.18182,-0.15032,1903.501496704,-1215.00184,-0.19845,-0.14718
24622,24783,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)cc4N,SQLYHRCVXIOWKV-FOCLMDBBSA-N,-5.0,383.07954,-66.0049,658.26567,7.24624,-1856.32534,-0.2405,-0.17534,-1856.38308,-0.24247,-0.17583,3447.313580714,-3408.02927,-0.26453,-0.20286
24623,24784,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,SQXYGBYQVJPSRC-BUHFOSPRSA-N,-1.155,314.87755,-39.09938,548.99552,6.34948,-1291.15527,-0.22475,-0.15654,-1291.18721,-0.23052,-0.16351,2151.258706908,-4654.83244,-0.291,-0.23321
24624,24785,Oc1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,SSHADUJGZGRKAJ-FOCLMDBBSA-N,-3.342,464.84121,-51.09117,780.45598,8.24903,-4031.43602,-0.27574,-0.21335,-4031.48443,-0.25487,-0.19127,5991.389719559,-1211.82029,-0.22111,-0.15523
24625,24786,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,SSLZGFCJOAEYND-FOCLMDBBSA-N,-3.624,302.02626,-42.99872,539.03157,6.26771,-1135.57905,-0.17941,-0.12629,-1135.62204,-0.18927,-0.14478,1898.127517191,-1190.88426,-0.15977,-0.12482
24626,24787,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,SSTQJDJSKYTZJS-FOCLMDBBSA-N,-4.989,377.58031,-32.26796,647.13365,7.15488,-2784.60801,-0.25017,-0.18477,-2784.63476,-0.23674,-0.17549,3995.623378113,-1365.31231,-0.18821,-0.13517
24627,24788,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,SSYODQAKRBZYON-FOCLMDBBSA-N,-4.813,339.52709,-48.05309,597.59001,6.74829,-1479.54396,-0.22698,-0.16507,-1479.58397,-0.23144,-0.17116,2517.225512824,-1190.89297,-0.15805,-0.12245
24628,24789,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,STBFVTNNICGPRD-CCEZHUSRSA-N,-1.471,546.57341,-55.96122,858.1078,8.8863,-5901.61658,-0.29427,-0.23767,-5901.67007,-0.27068,-0.21289,10284.403325582,-1024.96644,-0.17673,-0.13214
24629,24790,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,STNPKPRUZIIQSL-FOCLMDBBSA-N,-5.8,383.55402,-66.11477,651.44145,7.19023,-1856.32492,-0.24026,-0.18588,-1856.38178,-0.24225,-0.18222,3539.776213691,-3408.03009,-0.27363,-0.2085
24630,24791,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,STPKVDQXFYEIOF-FOCLMDBBSA-N,-3.645,285.72093,-43.40858,514.96972,6.07024,-1214.99593,-0.19797,-0.1373,-1215.0378,-0.20709,-0.14978,1902.187347844,-3408.03707,-0.26615,-0.19966
24631,24792,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SYASWLQBAUCTOP-ZHACJKMWSA-N,-0.804,315.78516,-37.87603,566.96039,6.49691,-1291.16093,-0.22517,-0.16271,-1291.19047,-0.22904,-0.16883,2051.808729951,-1290.15791,-0.19783,-0.14433
24632,24793,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SZEPXTXSKVJNIL-BUHFOSPRSA-N,-0.807,408.10858,-77.53032,688.04022,7.49059,-2044.71075,-0.23919,-0.17228,-2044.77957,-0.24372,-0.17506,4020.755790516,-1024.9825,-0.18317,-0.13198
24633,24794,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4,TVCDGSOCRYRECR-FOCLMDBBSA-N,-4.345,296.22899,-19.08042,530.88004,6.20081,-1410.11623,-0.22777,-0.16203,-1410.12847,-0.22679,-0.16476,2059.751387664,-1291.16486,-0.22876,-0.15984
24634,24795,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,TVFDRUFDCVSRRB-FOCLMDBBSA-N,-4.798,487.60718,-47.9619,801.53923,8.42205,-4654.82961,-0.27294,-0.21079,-4654.87474,-0.25611,-0.19037,7277.387875875,-1310.97115,-0.22529,-0.15983
24635,24796,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,TVMWYAHXSOZJBF-FOCLMDBBSA-N,-3.94,288.87271,-47.17589,518.45494,6.09884,-1290.16236,-0.19725,-0.13838,-1290.20715,-0.20349,-0.14885,2053.875006098,-1310.96809,-0.2234,-0.16199
24636,24797,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,TXEJGQFNJJTYFT-FOCLMDBBSA-N,-4.813,278.70621,-36.97195,503.55101,5.97653,-1139.84535,-0.19615,-0.14452,-1139.87855,-0.2035,-0.15356,1775.590575343,-1410.11599,-0.22683,-0.16627
24637,24798,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,TYQIVJYAMNUWKI-FOCLMDBBSA-N,-5.001,297.29543,-51.40216,528.42951,6.1807,-1440.47619,-0.19103,-0.14033,-1440.52632,-0.19562,-0.14894,2386.828167315,-1667.93093,-0.23284,-0.16522
24638,24799,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,TZYDYTAPEFLUAX-FOCLMDBBSA-N,-5.013,301.94538,-44.27094,538.90973,6.26671,-1135.58568,-0.18096,-0.11908,-1135.63123,-0.19153,-0.13796,1899.233135295,-4031.4407,-0.27924,-0.21672
24639,24800,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,TZYVTSUELLWFHY-CCEZHUSRSA-N,-1.607,315.35669,-38.41023,558.16831,6.42476,-1291.15811,-0.2251,-0.15988,-1291.18872,-0.22972,-0.16635,2101.254229258,-1290.1624,-0.19995,-0.13999
24640,24801,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UACDXWGHGIJFRK-BUHFOSPRSA-N,-0.816,302.73626,-18.62201,541.30605,6.28638,-1509.26265,-0.2299,-0.16648,-1509.27389,-0.2272,-0.16694,2202.350691358,-1112.66769,-0.21765,-0.15282
24641,24802,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,UAIYNRYBADCYLW-FOCLMDBBSA-N,-3.587,299.05953,-46.49859,536.7651,6.24911,-1135.60885,-0.17659,-0.10912,-1135.65609,-0.18958,-0.12931,1907.236084503,-1310.97962,-0.22714,-0.15792
24642,24803,Fc1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,UBHVKUCBMKXONV-FOCLMDBBSA-N,-5.502,493.69731,-48.51774,863.20538,8.92813,-4654.8547,-0.28643,-0.22607,-4654.89921,-0.26235,-0.20222,7335.116166813,-1310.97181,-0.22513,-0.16404
24643,24804,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UHDLDZXUQGOVFI-BUHFOSPRSA-N,-0.848,284.75277,-40.32996,507.60976,6.00984,-1214.99605,-0.19822,-0.15113,-1215.0329,-0.20172,-0.15749,1924.12690511,-1537.78593,-0.2312,-0.16409
24644,24805,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)cc4O,UHUCYAOQLYHCTK-FOCLMDBBSA-N,-4.114,278.42244,-35.08882,502.44377,5.96744,-1139.84891,-0.20792,-0.1453,-1139.88021,-0.21275,-0.15393,1779.747840416,-4031.42369,-0.26805,-0.20344
24645,24806,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4,UHXKIUBDVGAKIS-FOCLMDBBSA-N,-5.603,290.43291,-19.0746,524.91946,6.15189,-1310.97276,-0.22769,-0.15738,-1310.9848,-0.22878,-0.16178,1906.414068176,-1667.94641,-0.24846,-0.19732
24646,24807,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,UJWHPQOUAIJHGK-FOCLMDBBSA-N,-3.564,520.26303,-53.90259,842.57573,8.75883,-5278.21324,-0.28148,-0.22031,-5278.26388,-0.26267,-0.20184,8721.930510487,-1479.53403,-0.22493,-0.16171
24647,24808,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UKPSUAWVPRNMST-CCEZHUSRSA-N,-1.602,357.31181,-54.38478,627.68766,6.99529,-1667.93513,-0.24207,-0.17863,-1667.98146,-0.24052,-0.17621,2896.562281443,-1365.31777,-0.1912,-0.14386
24648,24809,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(O)c4O,UKUXMWZYGSMMOM-FOCLMDBBSA-N,-4.275,297.22658,-18.5537,536.81626,6.24953,-1410.11649,-0.23013,-0.16382,-1410.12724,-0.2288,-0.16489,2032.213287814,-1214.99065,-0.19821,-0.14191
24649,24810,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ULVPNOGMZQSOQQ-FOCLMDBBSA-N,-5.046,350.52141,-37.34786,615.02293,6.89135,-2161.20788,-0.24711,-0.18328,-2161.24099,-0.23902,-0.17609,2837.709154413,-1410.11235,-0.22862,-0.16368
24650,24811,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,UMENKLSVITUZBU-FOCLMDBBSA-N,-3.27,290.45541,-19.77218,517.89313,6.09423,-1310.96744,-0.22383,-0.15955,-1310.98109,-0.22486,-0.1647,1930.379440004,-1310.96965,-0.22735,-0.1593
24651,24812,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,UOJZBXUDBKDJJN-FOCLMDBBSA-N,-4.407,281.91005,-35.90545,506.34874,5.99949,-1215.00728,-0.19385,-0.15216,-1215.03817,-0.19684,-0.15705,1933.30953791,-1537.78376,-0.22529,-0.15986
24652,24813,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,UPHDKIGWDZSJOM-FOCLMDBBSA-N,-4.973,289.79454,-19.32065,519.98887,6.11143,-1310.96707,-0.22334,-0.15979,-1310.97983,-0.22458,-0.1645,1921.275453238,-1667.93553,-0.23458,-0.16674
24653,24814,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,UPLJQIGYXNACHS-FOCLMDBBSA-N,-3.806,335.25055,-46.74047,579.0243,6.59592,-1479.55208,-0.23748,-0.17798,-1479.59041,-0.23818,-0.17537,2594.233197128,-1112.6698,-0.21884,-0.15484
24654,24815,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UQNLUCYJMNZMPH-CCEZHUSRSA-N,-1.181,493.98115,-48.41127,825.76021,8.62083,-4654.84083,-0.27764,-0.21343,-4654.88659,-0.25826,-0.18997,7322.922970405,-3408.01187,-0.25681,-0.19532
24655,24816,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UQWOSROJOBECTD-VAWYXSNFSA-N,-0.902,283.31754,-19.63039,516.56911,6.08336,-1211.82437,-0.22256,-0.15541,-1211.8373,-0.2251,-0.16111,1756.967031439,-1211.81414,-0.2207,-0.15702
24656,24817,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,URFLCRSBNVGEPS-FOCLMDBBSA-N,-5.591,290.07395,-18.53279,522.45021,6.13163,-1310.96535,-0.2256,-0.1594,-1310.97693,-0.22656,-0.16361,1912.499194034,-1135.59054,-0.17479,-0.12352
24657,24818,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,URLCYXVAAUYCJM-FOCLMDBBSA-N,-4.875,449.40056,-44.61946,765.25095,8.12424,-4031.41974,-0.25861,-0.19882,-4031.46022,-0.24832,-0.18444,6041.095768924,-1190.89162,-0.16656,-0.11638
24658,24819,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,USOHYMBKNROMFS-FOCLMDBBSA-N,-3.569,301.78656,-45.64815,538.19297,6.26083,-1135.58602,-0.18112,-0.11958,-1135.63198,-0.19091,-0.13854,1896.351794761,-1139.84328,-0.20179,-0.14971
24659,24820,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,UUKXAXDIVNEUIK-FOCLMDBBSA-N,-4.891,277.79337,-19.63486,510.93066,6.03709,-1112.67585,-0.21797,-0.15561,-1112.68864,-0.22184,-0.16211,1608.789187903,-1215.01191,-0.19824,-0.14695
24660,24821,c1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,UWVJWKXYGNXKMU-FOCLMDBBSA-N,-4.575,301.38559,-39.95865,532.25597,6.2121,-1135.58455,-0.16353,-0.12852,-1135.6241,-0.17212,-0.14416,1929.448105978,-1856.32581,-0.23589,-0.1723
24661,24822,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,UYKSHVVPYZXUDA-FOCLMDBBSA-N,-1.087,301.13957,-43.8449,536.78582,6.24928,-1135.58764,-0.15816,-0.12063,-1135.63248,-0.16966,-0.13873,1909.781181596,-1135.57598,-0.17063,-0.13033
24662,24823,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,UYLDGRPPAGVFMB-FOCLMDBBSA-N,-1.17,273.82074,-28.27232,502.53658,5.9682,-969.6754,-0.20392,-0.13278,-969.70125,-0.208,-0.14805,1492.430114561,-1856.3256,-0.24052,-0.17533
24663,24824,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,UYWCWXSPFKINLE-FOCLMDBBSA-N,-3.731,309.78567,-37.49148,547.12288,6.33411,-1291.16002,-0.23198,-0.17297,-1291.18995,-0.23439,-0.17208,2155.888243479,-1291.15529,-0.22471,-0.15651
24664,24825,c1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4N,UYXSXAZHNAFBIK-FOCLMDBBSA-N,-4.834,280.36053,-39.03539,507.42447,6.00832,-1139.84163,-0.20664,-0.13769,-1139.87784,-0.21251,-0.14975,1763.925770414,-4031.43578,-0.27573,-0.21332
24665,24826,c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,UZBBJNVLYNLTGK-FOCLMDBBSA-N,-3.871,362.54366,-58.58287,628.49909,7.00195,-1667.94006,-0.23345,-0.16566,-1667.99063,-0.23811,-0.17002,2981.363355573,-1135.57886,-0.17943,-0.12629
24666,24827,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,UZEOPSHPGLFHLA-FOCLMDBBSA-N,-5.829,280.18654,-38.04179,506.86095,6.00369,-1139.83877,-0.20406,-0.14187,-1139.87344,-0.2099,-0.15384,1764.59410768,-2784.60797,-0.25011,-0.18471
24667,24828,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,VBAYKWJGDOVRSM-FOCLMDBBSA-N,-5.714,343.46494,-32.72865,600.08185,6.76874,-2161.21367,-0.25328,-0.19332,-2161.24164,-0.24177,-0.18205,2931.268708101,-1479.54405,-0.22697,-0.16507
24668,24829,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,VCBCJSUARWYRKQ-FOCLMDBBSA-N,-5.601,284.09912,-28.39371,506.01151,5.99672,-1024.97546,-0.18865,-0.13891,-1025.00097,-0.19419,-0.15354,1648.781235451,-5901.61669,-0.29429,-0.23767
24669,24830,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,VDLCYWKZQDSCOV-FOCLMDBBSA-N,-3.639,320.12538,-51.54478,561.68853,6.45365,-1246.18867,-0.17667,-0.11712,-1246.24191,-0.18785,-0.13679,2197.694256798,-1856.3253,-0.24029,-0.18589
24670,24831,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,VDVABDCZRSCCPQ-BUHFOSPRSA-N,-0.939,297.01313,-19.15403,534.45724,6.23017,-1410.11786,-0.22753,-0.16418,-1410.12961,-0.22636,-0.16583,2041.867329985,-1214.99596,-0.19796,-0.1373
24671,24832,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,VGPZAHNSGNFKQM-FOCLMDBBSA-N,-3.733,324.27575,-57.76808,568.2894,6.50782,-1301.50103,-0.16317,-0.11301,-1301.5591,-0.17496,-0.1322,2365.773236312,-1291.16099,-0.22515,-0.16272
24672,24833,c1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,VJPGSLUNFOFKNT-FOCLMDBBSA-N,-5.523,302.1133,-40.1638,534.05793,6.22689,-1135.58248,-0.18228,-0.12754,-1135.62217,-0.19118,-0.14462,1918.237829465,-2044.71094,-0.23924,-0.17232
24673,24834,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,VJQABKQSVHOJKE-FOCLMDBBSA-N,-5.698,384.87234,-40.35311,661.81307,7.27535,-2784.60938,-0.24493,-0.18109,-2784.64571,-0.23846,-0.17429,3765.903261612,-1410.11582,-0.2278,-0.16204
24674,24835,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)cc(F)c4,VKBJHMWDBJBNSH-FOCLMDBBSA-N,-5.722,421.43344,-37.37875,716.80294,7.72664,-3408.047,-0.26234,-0.19725,-3408.07911,-0.24873,-0.18285,4691.51901203,-4654.82959,-0.27298,-0.2108
24675,24836,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,VKUYHLYUTVGQIJ-FOCLMDBBSA-N,-3.953,292.95544,-42.54163,531.64867,6.20712,-1080.27521,-0.17536,-0.12508,-1080.31593,-0.18381,-0.14537,1741.980627437,-1290.16199,-0.19732,-0.13844
24676,24837,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VKXPMWOKCPABPX-BUHFOSPRSA-N,-0.89,360.71764,-58.54468,625.95639,6.98108,-1667.92879,-0.23,-0.16564,-1667.98004,-0.23507,-0.17167,3012.151577082,-1139.84532,-0.19619,-0.14447
24677,24838,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,VLXOZJJDNKRCGD-FOCLMDBBSA-N,-3.358,278.28496,-31.92292,501.17983,5.95707,-1139.84921,-0.20903,-0.14575,-1139.87635,-0.21196,-0.15359,1784.288343194,-1440.4761,-0.19102,-0.14033
24678,24839,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,VMFATPXIGGDYKF-FOCLMDBBSA-N,-3.659,294.41283,-48.54051,522.24231,6.12992,-1365.31667,-0.19812,-0.14158,-1365.36332,-0.20179,-0.14934,2217.721491693,-1135.58561,-0.18095,-0.1191
24679,24840,c1cc(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,VNMSGFULHNVVLX-FOCLMDBBSA-N,-3.414,415.30026,-41.06129,712.83682,7.69409,-3408.01746,-0.25962,-0.19859,-3408.05357,-0.24668,-0.18589,4988.171569385,-1291.15813,-0.22508,-0.15984
24680,24841,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,VNZKPDBNRNVGLN-FOCLMDBBSA-N,-3.708,276.09416,-19.86656,502.04764,5.96419,-1112.67344,-0.21823,-0.15089,-1112.68746,-0.22313,-0.15976,1640.790782822,-1509.26242,-0.22989,-0.16645
24681,24842,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,VNZLZPVIDQNGEM-FOCLMDBBSA-N,-5.548,288.66824,-43.03075,516.39942,6.08197,-1290.16372,-0.20105,-0.14028,-1290.20386,-0.20424,-0.14988,2061.340117821,-1135.60843,-0.17662,-0.10915
24682,24843,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,VOJXEPANXSKUKU-FOCLMDBBSA-N,-5.666,331.08596,-45.45758,584.95804,6.64462,-1479.54864,-0.23686,-0.18351,-1479.58648,-0.23897,-0.17799,2515.410797852,-4654.85463,-0.28644,-0.22608
24683,24844,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)S(=O)(=O)O,VPAOJVJWLGJQLE-FOCLMDBBSA-N,-4.106,380.72885,-64.11114,654.42006,7.21468,-1856.32605,-0.24371,-0.1919,-1856.38158,-0.24495,-0.1855,3450.933164994,-1214.99606,-0.19822,-0.1511
24684,24845,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,VPSUIYQLRRCEKI-FOCLMDBBSA-N,-3.702,351.29345,-34.6,611.76351,6.8646,-2161.20041,-0.24296,-0.17577,-2161.22975,-0.23409,-0.17003,2926.888100614,-1139.8488,-0.20796,-0.14532
24685,24846,Fc1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,VQBLMUOHAOHTKL-FOCLMDBBSA-N,-5.696,406.49339,-77.89646,693.27288,7.53353,-2044.70261,-0.23793,-0.17425,-2044.77179,-0.24052,-0.17647,3992.574075307,-1310.97264,-0.22765,-0.15736
24686,24847,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,VQJMWNUOOUYEBZ-BUHFOSPRSA-N,-1.036,336.40232,-46.27483,597.1456,6.74464,-1479.55744,-0.23615,-0.18156,-1479.5948,-0.23683,-0.1795,2488.827101039,-5278.21306,-0.28146,-0.22029
24687,24848,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,VRPCDUOQWBAYRB-FOCLMDBBSA-N,-5.623,386.04312,-68.40704,665.28066,7.30381,-1856.3243,-0.23611,-0.17175,-1856.38384,-0.23952,-0.17496,3462.519484474,-1667.93528,-0.24212,-0.17859
24688,24849,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,VSAZTMFOIVOTDH-FOCLMDBBSA-N,-4.97,272.84898,-30.76432,498.89036,5.93828,-1064.68745,-0.20456,-0.14713,-1064.71366,-0.21012,-0.15742,1630.996802445,-1410.11625,-0.23016,-0.16381
24689,24850,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,VSTGJONSCHDLTM-FOCLMDBBSA-N,-5.006,284.11074,-19.73469,514.28851,6.06465,-1211.82171,-0.22084,-0.15752,-1211.83492,-0.22329,-0.1633,1766.798011216,-2161.20795,-0.2471,-0.18327
24690,24851,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,VTUISKGIIBIVCJ-FOCLMDBBSA-N,-4.197,282.60976,-36.21925,504.13076,5.98129,-1215.00527,-0.19839,-0.15335,-1215.0367,-0.20024,-0.15693,1942.266384116,-1310.9672,-0.22386,-0.15956
24691,24852,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,VUDHZBZOQASZNU-FOCLMDBBSA-N,-3.804,382.46207,-35.10465,659.09961,7.25308,-2784.63008,-0.25786,-0.19499,-2784.66012,-0.24457,-0.18227,3799.312095091,-1215.00731,-0.19384,-0.15214
24692,24853,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(c4)C(=O)O,VUWAXQYBUWHECV-FOCLMDBBSA-N,-3.269,299.18828,-52.99256,531.75459,6.20799,-1440.46665,-0.19021,-0.13829,-1440.52011,-0.19717,-0.14952,2371.78610044,-1310.96689,-0.22336,-0.15981
24693,24854,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,VWYIZJGLCPFNOH-FOCLMDBBSA-N,-4.981,299.44632,-44.82377,537.80441,6.25764,-1135.58518,-0.17337,-0.12434,-1135.62972,-0.18105,-0.14342,1897.448328877,-1479.55207,-0.23741,-0.17794
24694,24855,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,VYYSVXYBKOJFCB-FOCLMDBBSA-N,-3.251,283.32523,-44.58612,513.87201,6.06123,-1215.00831,-0.20317,-0.13695,-1215.05093,-0.20935,-0.14951,1896.175525241,-4654.84072,-0.27776,-0.21347
24695,24856,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,VZBNBVGSGYLEHC-FOCLMDBBSA-N,-3.776,299.02198,-39.81898,530.80019,6.20016,-1135.59399,-0.16366,-0.12391,-1135.63257,-0.17369,-0.13988,1925.891361042,-1211.82423,-0.22252,-0.15538
24696,24857,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,VZOWKRIIDSLMJN-CCEZHUSRSA-N,-0.857,275.24457,-36.96012,505.5655,5.99306,-1064.67442,-0.19929,-0.14361,-1064.70851,-0.20827,-0.15768,1611.027515036,-1310.96509,-0.22561,-0.15938
24697,24858,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,VZTMKMJZWRGZIZ-FOCLMDBBSA-N,-5.012,303.25819,-18.51192,538.68983,6.2649,-1509.26445,-0.23282,-0.16391,-1509.27576,-0.23033,-0.16512,2217.499042997,-4031.41943,-0.25858,-0.1988
24698,24859,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,VZVPICIUKCVVRJ-CCEZHUSRSA-N,-1.254,348.15007,-30.91276,592.45133,6.70611,-2161.201,-0.24742,-0.17902,-2161.22727,-0.23737,-0.16984,2962.231035948,-1135.5859,-0.18116,-0.11963
24699,24860,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,WBDYNHXDRTYPDI-FOCLMDBBSA-N,-4.131,524.49827,-54.99613,826.55932,8.62739,-5278.23221,-0.2946,-0.23823,-5278.28608,-0.26924,-0.20956,8777.838995307,-1112.67572,-0.21797,-0.15557
24700,24861,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WEKZGIGCSDQUNJ-BQYQJAHWSA-N,-0.772,336.43359,-46.33233,597.8601,6.7505,-1479.55034,-0.2362,-0.16986,-1479.58858,-0.23648,-0.17116,2463.174043262,-1135.5844,-0.16356,-0.12848
24701,24862,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4C(=O)O,WFNMNTFMEVWWNI-FOCLMDBBSA-N,-3.104,276.88284,-19.69084,505.59741,5.99332,-1112.6771,-0.2201,-0.15082,-1112.69045,-0.22482,-0.15901,1625.84396652,-1135.58718,-0.15813,-0.12066
24702,24863,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,WFUNYEIRPPKYDA-FOCLMDBBSA-N,-3.705,390.06286,-42.91574,674.32293,7.37802,-2784.62481,-0.26285,-0.20361,-2784.66358,-0.24713,-0.18842,3803.3608427,-969.67545,-0.20401,-0.13289
24703,24864,O=C(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,WFZZEGYWNPFDKQ-FOCLMDBBSA-N,-3.87,392.17275,-42.38224,668.93588,7.33381,-2784.61942,-0.26104,-0.19749,-2784.65755,-0.24497,-0.18253,3790.840494794,-1291.16004,-0.23191,-0.17303
24704,24865,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,WGJYEBDXRCBKSS-FOCLMDBBSA-N,-2.845,273.11569,-27.67575,494.33188,5.90087,-1064.68663,-0.19926,-0.14958,-1064.70867,-0.20472,-0.15724,1651.044040894,-1139.84161,-0.2067,-0.13776
24705,24866,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,WGSJOXCOMKWJEC-FOCLMDBBSA-N,-5.549,360.51477,-58.14705,633.28635,7.04124,-1667.9302,-0.23071,-0.16906,-1667.97993,-0.23396,-0.17377,2971.519882415,-1667.94012,-0.23347,-0.16573
24706,24867,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,WHLPKWUPVXASJI-OUKQBFOZSA-N,-0.804,280.45686,-38.68901,506.56818,6.00129,-1139.83634,-0.20246,-0.1424,-1139.87193,-0.20818,-0.15381,1763.128982399,-1139.83867,-0.20406,-0.14182
24707,24868,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4O,WJQKDAQPHSLLHK-FOCLMDBBSA-N,-3.73,389.48841,-39.80394,672.94462,7.3667,-2784.62458,-0.25099,-0.18517,-2784.65979,-0.242,-0.1764,3688.447429406,-2161.21383,-0.2533,-0.19336
24708,24869,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,WJZRWPNKGOYPJX-FOCLMDBBSA-N,-4.289,430.22885,-87.60417,719.83079,7.75149,-2233.09066,-0.24217,-0.17551,-2233.16906,-0.24493,-0.17753,4617.955203055,-1024.97541,-0.1886,-0.13875
24709,24870,Oc1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,WKEUNCHAMNHJMO-FOCLMDBBSA-N,-3.343,404.10055,-77.85345,686.48151,7.4778,-2044.70018,-0.23731,-0.17081,-2044.76986,-0.24084,-0.17492,4058.031034158,-1246.18839,-0.17666,-0.11713
24710,24871,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,WKKGKKFNXJHLFE-FOCLMDBBSA-N,-5.035,294.15053,-36.78573,522.30374,6.13043,-1080.27593,-0.17612,-0.13444,-1080.31074,-0.18403,-0.15179,1774.832923738,-1410.11764,-0.22753,-0.1642
24711,24872,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,WKRBWZKDMXUEAV-FOCLMDBBSA-N,-3.886,283.90863,-18.21946,515.00466,6.07053,-1211.81291,-0.22318,-0.15673,-1211.82395,-0.22611,-0.16245,1770.527947296,-1301.5006,-0.16319,-0.11304
24712,24873,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,WKYLHFRXDLECQV-FOCLMDBBSA-N,-5.519,378.73791,-35.66749,640.07563,7.09696,-2784.62021,-0.25362,-0.19087,-2784.6513,-0.24272,-0.18044,3918.513738547,-1135.58237,-0.18232,-0.12752
24713,24874,c1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,WMHAIJJZHFOXHQ-FOCLMDBBSA-N,-4.947,287.42275,-44.31954,514.10558,6.06315,-1290.16658,-0.19087,-0.14723,-1290.20767,-0.19565,-0.15346,2067.803764733,-2784.60935,-0.24495,-0.1811
24714,24875,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,WOKJVBAFKWMMRS-BUHFOSPRSA-N,-0.82,290.43212,-19.01625,525.66909,6.15805,-1310.97441,-0.22819,-0.15743,-1310.98647,-0.22924,-0.16176,1904.351550652,-3408.047,-0.2623,-0.19723
24715,24876,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(c4)O,WPDUTGBBKDKYPB-FOCLMDBBSA-N,-3.803,302.60491,-18.49493,541.58851,6.28869,-1509.26468,-0.23233,-0.16419,-1509.27583,-0.22977,-0.1651,2204.247592081,-1080.27525,-0.17535,-0.12505
24716,24877,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,WPHOMCAPEIHLOL-FOCLMDBBSA-N,-4.294,311.27072,-48.93034,547.31855,6.33572,-1190.89303,-0.16485,-0.11852,-1190.94215,-0.17766,-0.13716,2063.435971002,-1667.92885,-0.23002,-0.16565
24717,24878,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4,WPVBDMXUFXOMRF-FOCLMDBBSA-N,-5.761,459.82431,-51.24144,778.15698,8.23016,-4031.43404,-0.28246,-0.22404,-4031.48241,-0.25858,-0.20024,5946.902434468,-1139.84914,-0.20905,-0.14572
24718,24879,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WQJZZWROMUPKHQ-MDZDMXLPSA-N,-0.772,271.63827,-25.14513,496.29189,5.91695,-969.68212,-0.19621,-0.13674,-969.70187,-0.20124,-0.14949,1510.019305105,-1365.31667,-0.19809,-0.14147
24719,24880,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,WQVWCONNAMCTTH-FOCLMDBBSA-N,-3.802,296.28011,-18.95513,537.07518,6.25165,-1410.12013,-0.22929,-0.16208,-1410.13155,-0.22802,-0.16358,2030.792884685,-3408.0177,-0.25959,-0.19856
24720,24881,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,WRGOENPWWUBXIS-FOCLMDBBSA-N,-5.799,280.86742,-29.74273,509.79345,6.02776,-1024.98113,-0.18277,-0.13451,-1025.00729,-0.1869,-0.14891,1637.161752021,-1112.67328,-0.21827,-0.15088
24721,24882,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)S(=O)(=O)O,WRIQLFMZSLYXNC-FOCLMDBBSA-N,-1.969,344.87679,-30.44806,595.54409,6.7315,-2161.20669,-0.25044,-0.18677,-2161.23127,-0.23733,-0.1769,2988.216391902,-1290.16337,-0.20111,-0.14039
24722,24883,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)ccc4F,WROHZISFAXMLIA-FOCLMDBBSA-N,-5.544,289.05533,-19.12179,523.24776,6.13817,-1310.96933,-0.22517,-0.15768,-1310.98169,-0.22611,-0.16226,1910.361010477,-1479.54874,-0.23707,-0.18354
24723,24884,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,WSRJWEBGGVNQPN-FOCLMDBBSA-N,-3.751,300.50566,-44.94318,534.61702,6.23148,-1135.59844,-0.17864,-0.11523,-1135.64362,-0.18832,-0.13401,1912.381334503,-1856.32664,-0.24387,-0.1919
24724,24885,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,WUVUIIWOFXVGJE-FOCLMDBBSA-N,-5.6,425.63279,-45.51565,740.29331,7.91942,-3408.03054,-0.26538,-0.20303,-3408.07203,-0.24891,-0.18854,4852.565480827,-2161.20047,-0.24296,-0.17577
24725,24886,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)ccc4,WVJVIVYCGPLDDI-FOCLMDBBSA-N,-3.758,282.01076,-29.78175,506.3386,5.9994,-1024.98154,-0.17161,-0.13299,-1025.00845,-0.1786,-0.14601,1649.665290682,-2044.70282,-0.23793,-0.17423
24726,24887,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,WXQXAXDYDDETJU-BUHFOSPRSA-N,-0.83,413.21847,-41.03922,693.47564,7.5352,-3408.02406,-0.27339,-0.21522,-3408.0615,-0.25213,-0.19478,4956.887175905,-1479.55745,-0.23624,-0.18154
24727,24888,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,WYENVRRUNPNDBU-FOCLMDBBSA-N,-5.615,310.43624,-36.69377,556.12289,6.40797,-1291.15188,-0.2292,-0.1634,-1291.18127,-0.22993,-0.16772,2098.977332775,-1856.32449,-0.23616,-0.17176
24728,24889,Fc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,XDCMKACGKCWBNP-FOCLMDBBSA-N,-5.828,456.49015,-42.24819,771.16436,8.17277,-4031.44462,-0.27153,-0.20728,-4031.48292,-0.25391,-0.18734,5943.941527953,-1064.68719,-0.2046,-0.14714
24729,24890,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,XDJOYPSERHROCE-OUKQBFOZSA-N,-0.874,289.87964,-19.55085,527.86826,6.17609,-1310.97156,-0.22466,-0.15996,-1310.98402,-0.22502,-0.16333,1889.652232737,-1211.82154,-0.22084,-0.15751
24730,24891,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(c4)N,XEOYZNDVSXBDGR-FOCLMDBBSA-N,-5.019,385.12215,-67.73589,654.56996,7.21591,-1856.31645,-0.23515,-0.1704,-1856.37593,-0.23809,-0.17422,3493.24332959,-1215.00529,-0.19838,-0.15335
24731,24892,c1cc(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,XGHRVFFVFDRFHE-FOCLMDBBSA-N,-5.424,263.61756,-15.90746,482.01426,5.79978,-915.57518,-0.1702,-0.08491,-915.58516,-0.17592,-0.08926,1416.622814016,-2784.63016,-0.25788,-0.19501
24732,24893,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,XIDXJOSBYSGFQG-FOCLMDBBSA-N,-4.851,325.98557,-49.8958,571.50044,6.53417,-1302.68088,-0.13932,-0.05489,-1302.72954,-0.15096,-0.0661,2409.664411586,-1440.46602,-0.1902,-0.13829
24733,24894,Nc1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4,XIZBCTPSWONOFM-FOCLMDBBSA-N,-4.94,294.78718,-17.22198,530.90038,6.20098,-1411.32345,-0.1838,-0.09807,-1411.33428,-0.18178,-0.09622,2108.196008145,-1135.58496,-0.17335,-0.12431
24734,24895,c1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,XJGVZDSNNLFMBP-FOCLMDBBSA-N,-4.864,282.55906,-45.17532,512.41236,6.04925,-1216.19902,-0.15222,-0.06848,-1216.24366,-0.16191,-0.07708,1952.295873152,-1215.00833,-0.20313,-0.13691
24735,24896,O=C(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,XJNBUEVRRMNSJH-FOCLMDBBSA-N,-3.791,288.27574,-17.26759,523.45581,6.13988,-1312.18194,-0.18506,-0.10086,-1312.19302,-0.18362,-0.09957,1949.147506234,-1135.59364,-0.16367,-0.12389
24736,24897,c1c(O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,XJPBOEPBGAIDLL-FOCLMDBBSA-N,-4.13,399.81038,-72.82124,685.95833,7.47351,-2045.93875,-0.20837,-0.15366,-2046.00474,-0.20235,-0.14709,4098.813917845,-1064.67416,-0.19927,-0.14366
24737,24898,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,XLCFQOBPHQFIGM-FOCLMDBBSA-N,-3.697,313.14437,-35.01721,554.49478,6.39461,-1292.37485,-0.1825,-0.11282,-1292.40249,-0.18565,-0.11568,2152.233802473,-1509.26423,-0.23281,-0.16389
24738,24899,c1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4,XLNAKBVBTFNXMN-FOCLMDBBSA-N,-4.223,318.82393,-48.23291,558.24006,6.42535,-1247.37874,-0.13868,-0.05666,-1247.42635,-0.15066,-0.06836,2268.796786983,-2161.20106,-0.24742,-0.17904
24739,24900,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4S(=O)(=O)O,XOTFUEUAXZMSFY-FOCLMDBBSA-N,-1.538,294.47546,-17.01951,533.63059,6.22338,-1411.33231,-0.18224,-0.09712,-1411.34305,-0.1804,-0.09515,2103.205421847,-5278.23185,-0.29461,-0.23827
24740,24901,Nc1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,XPKOBIVXVLVBNB-FOCLMDBBSA-N,-4.951,451.96622,-44.14582,743.62344,7.94675,-4032.64504,-0.22015,-0.16387,-4032.68746,-0.20589,-0.15058,6215.795752063,-1479.55034,-0.23618,-0.16985
24741,24902,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)c(N)c(c4)N,XQGLVFMIBUCTQY-FOCLMDBBSA-N,-4.723,356.9051,-40.77437,626.76538,6.98772,-2162.41606,-0.20063,-0.12319,-2162.45408,-0.19116,-0.11478,2804.620371564,-1112.67698,-0.22011,-0.1508
24742,24903,Fc1cc(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,XRDDBDQLNYRNAV-FOCLMDBBSA-N,-5.8,274.74863,-16.93503,505.46745,5.99226,-1113.88479,-0.17303,-0.08901,-1113.89551,-0.17649,-0.092,1670.698972355,-2784.62491,-0.26286,-0.20361
24743,24904,Nc1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)c(N)c4N,XRUDDAFGBLZENP-FOCLMDBBSA-N,-4.995,480.1361,-43.85408,791.86533,8.34266,-4656.06045,-0.23619,-0.16879,-4656.10366,-0.21254,-0.15136,7480.509781554,-2784.61946,-0.26104,-0.19745
24744,24905,Nc1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,XSJXPELPLMTYST-FOCLMDBBSA-N,-5.009,354.35975,-39.52864,614.81822,6.88967,-2162.40787,-0.19813,-0.11743,-2162.44524,-0.1884,-0.11271,2961.811139251,-1064.68658,-0.19927,-0.14964
24745,24906,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)S(=O)(=O)O,XTEOBHZXVXOIPI-CCEZHUSRSA-N,-1.435,372.83631,-55.28372,648.18218,7.16348,-1857.55943,-0.20506,-0.147,-1857.60713,-0.19838,-0.14056,3524.723236665,-1667.93027,-0.23071,-0.16905
24746,24907,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,XWDNWTBOGXASFG-FOCLMDBBSA-N,-1.287,283.34982,-31.22405,509.46238,6.02504,-1026.17581,-0.16291,-0.07638,-1026.20315,-0.17248,-0.0846,1676.575414811,-1139.83632,-0.20248,-0.1424
24747,24908,c1c(N)c(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,XZNFRZVQOZPWMO-FOCLMDBBSA-N,-4.922,289.87453,-42.83264,517.85571,6.09392,-1291.35033,-0.1575,-0.07306,-1291.39105,-0.16504,-0.07961,2108.799106365,-2784.62454,-0.25096,-0.1851
24748,24909,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,YANLJXKIFRWPCM-FOCLMDBBSA-N,-3.69,274.79212,-16.97177,502.15326,5.96506,-1113.88247,-0.17266,-0.08877,-1113.89335,-0.17661,-0.09187,1674.715432585,-2233.09095,-0.24218,-0.17551
24749,24910,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,YCZRXAJUSXGOTA-FOCLMDBBSA-N,-4.273,295.15325,-17.35153,532.30584,6.21251,-1411.32956,-0.18953,-0.10457,-1411.34055,-0.18633,-0.10185,2103.327280986,-2044.70037,-0.23738,-0.17082
24750,24911,Oc1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(c4)O,YEKXUDDPEMLVDC-FOCLMDBBSA-N,-3.382,281.37065,-17.21576,511.18405,6.03917,-1213.02726,-0.17998,-0.09559,-1213.03851,-0.18134,-0.09653,1819.154384871,-1080.27596,-0.1761,-0.13445
24751,24912,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YFFKJYGDLFNKJI-BUHFOSPRSA-N,-1.04,308.77209,-31.0055,557.04297,6.41552,-1292.39002,-0.17858,-0.12206,-1292.41283,-0.18376,-0.12493,2171.059950308,-1211.81273,-0.22319,-0.15673
24752,24913,c1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,YFOFAUMATSTFNQ-FOCLMDBBSA-N,-5.564,294.63388,-16.82091,531.56747,6.20645,-1411.32463,-0.18652,-0.10088,-1411.33503,-0.18377,-0.09886,2108.719672682,-2784.62029,-0.25362,-0.19087
24753,24914,c1c(O)c(O)c(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,YGLVCQFTZISCET-FOCLMDBBSA-N,-3.742,301.25647,-16.79353,541.79556,6.29039,-1510.46959,-0.19101,-0.10604,-1510.47988,-0.18633,-0.10192,2257.060624485,-1290.16603,-0.19085,-0.14726
24754,24915,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4C(=O)O,YGUBYTWNMBJAHW-FOCLMDBBSA-N,-4.091,293.97922,-51.6465,527.98029,6.17701,-1366.50197,-0.15579,-0.07171,-1366.55413,-0.16679,-0.08251,2260.851188791,-1310.97412,-0.22818,-0.15741
24755,24916,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(c4)C(=O)O,YGYDQDOETCYZFJ-FOCLMDBBSA-N,-3.25,457.43101,-48.58227,774.70827,8.20186,-4032.66003,-0.23325,-0.16115,-4032.70692,-0.21084,-0.14327,6161.531955089,-1509.26438,-0.23233,-0.16421
24756,24917,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,YGZVHQGIKIZWNT-FOCLMDBBSA-N,-1.439,294.29896,-17.41756,533.87195,6.22537,-1411.32779,-0.18398,-0.1011,-1411.3388,-0.18089,-0.09798,2078.912932522,-1190.89301,-0.16484,-0.11853
24757,24918,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,YJRFTJIGDOLVFL-FOCLMDBBSA-N,-2.845,352.50091,-52.22082,622.27267,6.95085,-1669.14862,-0.18387,-0.13331,-1669.19292,-0.18809,-0.13705,3170.931747632,-4031.43399,-0.28247,-0.22405
24758,24919,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,YJWDJQSIAFAQOR-FOCLMDBBSA-N,-4.139,316.96082,-49.00818,563.0051,6.46445,-1247.3794,-0.13949,-0.05725,-1247.42943,-0.15317,-0.07073,2242.143415326,-969.68214,-0.19621,-0.13674
24759,24920,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,YKHANXXQTUVZOH-FOCLMDBBSA-N,-3.226,282.15305,-29.08343,509.80513,6.02785,-1026.17967,-0.15412,-0.07178,-1026.2042,-0.16317,-0.08054,1672.946318826,-1410.11997,-0.22932,-0.16212
24760,24921,c1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)O,YKSGFMGJBWARTA-FOCLMDBBSA-N,-4.427,288.25764,-17.34747,524.41044,6.14772,-1312.18046,-0.18211,-0.09836,-1312.19132,-0.18131,-0.09749,1951.86892554,-1024.98119,-0.18274,-0.13456
24761,24922,Fc1ccc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4,YKVXYDSZHHVGER-FOCLMDBBSA-N,-5.636,462.78195,-49.4454,769.76866,8.16132,-4032.65801,-0.2262,-0.16421,-4032.70501,-0.20545,-0.14372,6034.946587749,-2161.20671,-0.25045,-0.18679
24762,24923,Oc1ccc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,YLCHKIYLORTQIB-FOCLMDBBSA-N,-3.605,292.82759,-52.09278,526.24066,6.16274,-1366.50198,-0.15472,-0.07266,-1366.55369,-0.16457,-0.08112,2274.167981915,-1310.96884,-0.22518,-0.15767
24763,24924,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,YLEMAVBYDFXYSA-FOCLMDBBSA-N,-1.427,344.14322,-44.96931,603.6656,6.79815,-1669.16121,-0.2034,-0.15532,-1669.19896,-0.19513,-0.14142,3063.136646882,-1135.59831,-0.17864,-0.11523
24764,24925,Oc1c(O)c(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)c(O)c4O,YNGOSMQJVRRMIU-FOCLMDBBSA-N,-3.342,277.49885,-36.9645,502.83388,5.97064,-1141.04081,-0.16377,-0.07821,-1141.07557,-0.16907,-0.08332,1820.920620908,-3408.03049,-0.26543,-0.203
24765,24926,c1c(N)c(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)N,YNKOZUPEZAKSHB-FOCLMDBBSA-N,-4.999,293.53344,-15.84361,528.95621,6.18502,-1411.31966,-0.18439,-0.09929,-1411.32918,-0.18234,-0.0977,2120.56148398,-1024.98157,-0.17162,-0.13296
24766,24927,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(O)c(c4)O,YOUODXYWIHJFNE-FOCLMDBBSA-N,-3.78,284.11263,-17.27429,515.40583,6.07382,-1213.03468,-0.17959,-0.09539,-1213.04596,-0.17807,-0.0931,1785.93021007,-3408.02419,-0.2734,-0.21524
24767,24928,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(N)c4N,YOVAUTKRAQINEV-FOCLMDBBSA-N,-4.99,291.5575,-15.19459,521.40415,6.12304,-1312.18631,-0.18934,-0.10302,-1312.19525,-0.18607,-0.09938,1946.344126279,-1291.15196,-0.22921,-0.16337
24768,24929,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)O,YQFHZGAOQSZJQY-FOCLMDBBSA-N,-4.352,302.74339,-27.09023,543.60574,6.30525,-1292.37971,-0.17428,-0.13289,-1292.39953,-0.18095,-0.13379,2196.882766224,-4031.44443,-0.27158,-0.20735
24769,24930,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(F)c(F)cc4F,YSFVINTUXIMFPY-FOCLMDBBSA-N,-5.413,399.5147,-43.20439,639.20843,7.08984,-2785.82507,-0.21899,-0.13728,-2785.86757,-0.19941,-0.12478,3998.261900198,-1310.97139,-0.22466,-0.15995
24770,24931,O=S(=O)(O)c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4,YSRGOSAVRYYDEZ-FOCLMDBBSA-N,-1.515,300.66257,-39.77496,532.55379,6.21455,-1136.77652,-0.14805,-0.06859,-1136.81477,-0.15796,-0.078,1974.310624637,-1856.31688,-0.23512,-0.17037
24771,24932,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YTNBYJBWVAXOAR-ZHACJKMWSA-N,-0.762,402.35447,-68.88731,685.76886,7.47195,-2045.94436,-0.19395,-0.15191,-2046.0052,-0.19349,-0.14797,4090.543189699,-915.57518,-0.17016,-0.0849
24772,24933,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(c4)C(=O)O,YUOUVKKRROMTCN-FOCLMDBBSA-N,-4.146,322.05984,-49.71023,561.91712,6.45553,-1247.37647,-0.13647,-0.06119,-1247.42711,-0.1528,-0.07349,2255.33663599,-1302.68068,-0.13928,-0.05485
24773,24934,c1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,YVGLOZAYCMXFCR-FOCLMDBBSA-N,-5.667,422.85563,-80.45311,698.5002,7.57643,-2234.32328,-0.21097,-0.15688,-2234.3953,-0.20373,-0.15177,4699.463686967,-1411.32343,-0.18381,-0.09808
24774,24935,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YXXLUIDWXKXAIS-FOCLMDBBSA-N,-1.411,458.35187,-46.85113,782.47507,8.2656,-4032.65233,-0.22834,-0.15946,-4032.69819,-0.20939,-0.14316,6175.508439676,-1216.19905,-0.15221,-0.06846
24775,24936,O=S(=O)(O)c(c1)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YZTBLWYULUYVJA-FOCLMDBBSA-N,-1.408,275.0119,-33.56092,500.65476,5.95276,-1065.88462,-0.15906,-0.07636,-1065.91487,-0.16686,-0.0827,1656.587292647,-1312.18193,-0.18506,-0.10087
24776,24937,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)ccc4O,ZBWNZUJOTRPZIS-FOCLMDBBSA-N,-4.276,280.91222,-17.0119,511.25932,6.03979,-1213.02339,-0.1769,-0.09387,-1213.03425,-0.17867,-0.09486,1815.703002663,-2045.93904,-0.20853,-0.15369
24777,24938,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(cc4)C(=O)O,ZCRBCBURDMPWHR-FOCLMDBBSA-N,-3.702,292.06137,-36.57172,518.05872,6.09559,-1081.4758,-0.15348,-0.06677,-1081.50856,-0.163,-0.07637,1823.614222809,-1292.37489,-0.18247,-0.11283
24778,24939,c1cc(O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)c(O)cc4,ZCTXKCDOYXCPKX-FOCLMDBBSA-N,-4.137,304.16773,-38.07561,545.98356,6.32476,-1136.77918,-0.14131,-0.06275,-1136.81699,-0.15329,-0.07384,1973.717220797,-1247.37836,-0.1387,-0.0567
24779,24940,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZDOUDDCVSXZTOL-FOCLMDBBSA-N,-1.642,278.31188,-37.92068,505.46115,5.9922,-1141.03805,-0.16367,-0.07957,-1141.07376,-0.17133,-0.08772,1817.822350059,-1411.33227,-0.18224,-0.09713
24780,24941,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,ZFRJZPKGHYNVMR-FOCLMDBBSA-N,-2.486,297.84454,-52.3664,533.7735,6.22456,-1441.65834,-0.15169,-0.0676,-1441.71091,-0.16084,-0.0764,2430.736306932,-4032.64493,-0.2202,-0.16374
24781,24942,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(C(=O)O)c4C(=O)O,ZFYMIPOVPVCXAK-FOCLMDBBSA-N,-2.725,279.27279,-37.37592,505.61835,5.99349,-1141.04295,-0.16444,-0.07977,-1141.07787,-0.16959,-0.08433,1802.135743335,-2162.41611,-0.20062,-0.1232
24782,24943,Nc1cc(N)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)ccc4,ZGHNLPNJDZSRIX-FOCLMDBBSA-N,-4.948,300.73714,-42.12664,534.45583,6.23016,-1136.7772,-0.1317,-0.053,-1136.81453,-0.14463,-0.06569,1966.033673291,-1113.8847,-0.17296,-0.08897
24783,24944,Fc1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ZHAREASIOCAMIJ-FOCLMDBBSA-N,-5.618,286.9139,-42.37585,516.74998,6.08485,-1291.35128,-0.15411,-0.07218,-1291.39237,-0.16485,-0.08083,2127.859458655,-4656.05987,-0.23607,-0.16873
24784,24945,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ZHUWRBGUTWPKSI-CCEZHUSRSA-N,-1.408,272.61849,-29.48782,496.16058,5.91588,-1065.88346,-0.16372,-0.07906,-1065.90929,-0.17116,-0.08695,1693.256012421,-2162.40795,-0.19812,-0.11743
24785,24946,c1c(O)cc(O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(O)cc(O)c4O,ZJDFWAKRCKIJGK-FOCLMDBBSA-N,-3.539,284.24781,-16.31479,511.76267,6.04392,-1213.03011,-0.17928,-0.09313,-1213.04021,-0.1787,-0.0918,1802.823021077,-1857.55945,-0.20507,-0.14699
24786,24947,Fc1c(F)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)cc4F,ZJDYBVDDLHSLEB-FOCLMDBBSA-N,-5.761,380.61332,-63.04214,657.17289,7.23727,-1857.56277,-0.19257,-0.13457,-1857.61736,-0.19238,-0.13297,3522.806290983,-1026.17586,-0.16296,-0.07642
24787,24948,Fc1c(F)cc(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4F,ZKPHVCAEZUWKII-FOCLMDBBSA-N,-5.521,288.17936,-17.42339,526.49297,6.16481,-1312.18708,-0.17978,-0.09623,-1312.1981,-0.17879,-0.09523,1932.80308456,-1291.35034,-0.1575,-0.07306
24788,24949,Nc1c(N)cc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(N)cc(c4)N,ZKRQJPUYRAATGJ-FOCLMDBBSA-N,-4.969,270.55684,-16.40519,493.44296,5.89357,-1014.73072,-0.17531,-0.0909,-1014.74128,-0.17815,-0.09259,1534.005171945,-1113.88244,-0.17267,-0.08877
24789,24950,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZKTNXZQNGXHHRD-BUHFOSPRSA-N,-0.885,336.1228,-46.4994,593.03712,6.71092,-1480.76379,-0.19585,-0.12077,-1480.80393,-0.19032,-0.12032,2515.730681139,-1411.32951,-0.18951,-0.10456
24790,24951,c1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ZLDVJKHZFFSSGU-FOCLMDBBSA-N,-5.017,386.96249,-38.5607,660.17952,7.26194,-2785.83635,-0.21451,-0.14663,-2785.87422,-0.19825,-0.12737,3873.327295275,-1213.02722,-0.18002,-0.09561
24791,24952,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(F)c(F)c4,ZMVKXZVTZYPGQX-FOCLMDBBSA-N,-5.803,351.56491,-45.02347,617.89448,6.91492,-1669.16758,-0.18977,-0.13364,-1669.2045,-0.19098,-0.13386,3036.658772987,-1292.39004,-0.1785,-0.12206
24792,24953,c1cc(N)c(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ZPPYVOCFOPADSG-FOCLMDBBSA-N,-4.875,290.00099,-31.5199,520.73695,6.11757,-1081.48011,-0.15328,-0.07048,-1081.50836,-0.16207,-0.0791,1816.786595358,-1411.3246,-0.18655,-0.10089
24793,24954,c1cccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZQFUFKZDPUSWSR-FOCLMDBBSA-N,-1.541,310.54482,-43.1245,548.49512,6.34537,-1192.07979,-0.13701,-0.05753,-1192.12192,-0.14916,-0.06892,2092.495971133,-1510.46947,-0.19094,-0.10599
24794,24955,c1c(F)c(F)c(F)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4F,ZQKACFCKOLGMQB-FOCLMDBBSA-N,-5.781,287.28265,-45.85248,520.20131,6.11317,-1291.35585,-0.15235,-0.06822,-1291.4006,-0.1621,-0.077,2100.030457036,-1366.50193,-0.15579,-0.07172
24795,24956,Nc1c(N)ccc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(N)cc4N,ZRFUSDCJKJYDAB-FOCLMDBBSA-N,-5.006,406.76098,-73.18376,681.87989,7.44003,-2045.94388,-0.19582,-0.13874,-2046.00937,-0.19547,-0.13765,4092.295632863,-4032.6597,-0.23324,-0.16114
24796,24957,c1cc(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZRGQJNOONPNBIF-CCEZHUSRSA-N,-1.174,289.25854,-43.22051,519.73071,6.10931,-1291.35569,-0.15814,-0.07419,-1291.39722,-0.16481,-0.07974,2085.769742207,-1411.3277,-0.18397,-0.10109
24797,24958,Nc1ccc(N)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ZSNJXVORWPCOFZ-FOCLMDBBSA-N,-4.851,281.75011,-17.41784,514.67628,6.06783,-1213.0385,-0.17518,-0.09139,-1213.04956,-0.17669,-0.09236,1797.730785255,-1669.14923,-0.1838,-0.13332
24798,24959,c1ccc(S(=O)(=O)O)c(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZUOCSNKKAOQPIY-BUHFOSPRSA-N,-1.034,297.76847,-52.53391,533.47739,6.22213,-1441.65807,-0.15562,-0.07275,-1441.71055,-0.16504,-0.08118,2430.836631389,-1247.37922,-0.1395,-0.05726
24799,24960,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)cccc4,ZVPGPUOFCQVKQF-FOCLMDBBSA-N,-3.771,354.84319,-48.47397,619.42392,6.92747,-1669.17331,-0.18603,-0.1413,-1669.21343,-0.18741,-0.13661,3032.774797511,-1026.17969,-0.15411,-0.07178
24800,24961,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ZWPZWVWAZJXPKB-CCEZHUSRSA-N,-0.891,300.96677,-17.27788,538.7357,6.26528,-1510.47367,-0.19148,-0.10706,-1510.4848,-0.18724,-0.10298,2265.343062891,-1312.18038,-0.18208,-0.09836
24801,24962,c1c(F)c(F)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)ccc(F)c4F,ZYBUGTZVIYGXNX-FOCLMDBBSA-N,-5.751,310.05831,-35.98772,552.1494,6.37536,-1292.36464,-0.18904,-0.11797,-1292.39438,-0.18652,-0.12015,2147.572189556,-4032.65775,-0.22631,-0.16417
24802,24963,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)/C(O2)=C(/C3=O)Oc(c34)c(C(=O)O)c(cc4)C(=O)O,ZZLWDVPYAMGIPV-FOCLMDBBSA-N,-3.224,273.64196,-32.09758,500.20426,5.94906,-1065.88022,-0.17101,-0.08523,-1065.91083,-0.17755,-0.0905,1676.725825874,-1366.50196,-0.15471,-0.07266
24803,24964,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,FKVLNAGZPPTGMA-UHFFFAOYSA-N,-4.144,333.01982,-41.79814,590.75943,6.69223,-1480.7725,-0.18186,-0.12729,-1480.80632,-0.18659,-0.13093,2653.217438624,-1669.16144,-0.2034,-0.15532
24804,24965,c1c(N)c(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,ABMIEBFTEGECJM-UHFFFAOYSA-N,-3.266,279.86747,-32.99122,504.49079,5.98424,-1141.03957,-0.16203,-0.07692,-1141.0696,-0.17036,-0.08428,1820.469087101,-1141.04081,-0.16378,-0.07821
24805,24966,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,ACPOADTXEHWLMC-UHFFFAOYSA-N,-5.726,277.64837,-16.14493,501.35681,5.95852,-1113.88188,-0.17725,-0.09094,-1113.89191,-0.17856,-0.09141,1671.248145046,-1411.31959,-0.18439,-0.09928
24806,24967,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,ACQDHPWZFCAIAT-UHFFFAOYSA-N,-3.367,455.48217,-46.81285,767.39134,8.14181,-4032.66756,-0.2334,-0.17182,-4032.71356,-0.20896,-0.14878,6111.788680123,-1213.0346,-0.17961,-0.09542
24807,24968,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,ACSPHYMSUVJCJJ-UHFFFAOYSA-N,-5.591,288.61881,-45.73628,522.61531,6.13298,-1291.34766,-0.15913,-0.07588,-1291.39232,-0.16719,-0.08338,2115.065985918,-1312.18626,-0.18933,-0.10302
24808,24969,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ACWBLMKANZXANB-UHFFFAOYSA-N,-3.04,420.27495,-39.04727,732.03222,7.85162,-3409.25852,-0.2201,-0.16122,-3409.29543,-0.20196,-0.14469,5035.417629849,-1292.37975,-0.17427,-0.13292
24809,24970,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)C(=O)O,AEBYXLGROASWKP-UHFFFAOYSA-N,-4.519,310.13345,-42.96082,547.40013,6.33639,-1192.08291,-0.13365,-0.05076,-1192.12544,-0.1462,-0.06318,2106.387137019,-2785.82514,-0.21901,-0.1373
24810,24971,Nc1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,AFEYWISTGZYEKH-UHFFFAOYSA-N,-3.188,358.94493,-52.07676,630.51239,7.01847,-1669.17156,-0.18962,-0.13518,-1669.21513,-0.19175,-0.13641,3050.226542425,-1136.77661,-0.14804,-0.06858
24811,24972,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,AFGAOWMQGIGGAL-UHFFFAOYSA-N,-5.73,360.80752,-52.68049,632.49234,7.03472,-1669.18315,-0.19019,-0.132,-1669.22649,-0.19054,-0.13076,3010.270005857,-2045.94489,-0.19394,-0.15192
24812,24973,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,AGODQYUGFLWQFA-UHFFFAOYSA-N,-1.096,313.38854,-34.58099,553.94732,6.39012,-1292.37259,-0.17968,-0.11099,-1292.39963,-0.1829,-0.11537,2172.514127847,-1247.3762,-0.13648,-0.06118
24813,24974,O=S(=O)(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,AHQMCEZRXOCRTJ-UHFFFAOYSA-N,-2.748,276.54984,-34.07618,501.4563,5.95934,-1141.04288,-0.16404,-0.07847,-1141.07361,-0.16971,-0.08462,1837.701438219,-2234.32353,-0.21103,-0.15689
24814,24975,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,AIDZRLSEBAIGGY-UHFFFAOYSA-N,-4.99,308.82377,-31.98388,550.03159,6.35798,-1292.38271,-0.17491,-0.13076,-1292.40654,-0.18078,-0.13482,2209.31021249,-4032.65202,-0.22824,-0.15924
24815,24976,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,AJKLPZOXVZOKBT-UHFFFAOYSA-N,-1.058,376.1279,-57.66853,649.11452,7.17114,-1857.56475,-0.20324,-0.16106,-1857.61429,-0.19757,-0.15174,3542.751235459,-1065.88465,-0.15903,-0.07638
24816,24977,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,AJVJDUGWZQSRTC-UHFFFAOYSA-N,-2.684,487.95742,-53.39797,832.73404,8.67806,-4656.0653,-0.24908,-0.17768,-4656.11976,-0.21873,-0.15263,7385.871050808,-1213.02332,-0.17689,-0.09386
24817,24978,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,AKGOEBYUADQRFT-UHFFFAOYSA-N,-3.288,374.50235,-58.20085,648.31119,7.16454,-1857.55411,-0.2016,-0.15505,-1857.6057,-0.19628,-0.14398,3563.796844229,-1081.47584,-0.15347,-0.06677
24818,24979,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,ALSBILITBMKJSK-UHFFFAOYSA-N,-3.735,300.96299,-41.0746,534.30352,6.22891,-1136.78162,-0.1392,-0.05543,-1136.82043,-0.15106,-0.0674,1954.046430769,-1136.77919,-0.14132,-0.06278
24819,24980,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,AMFVKIMQYCXOAM-UHFFFAOYSA-N,-3.627,301.54773,-38.43573,535.69506,6.24033,-1136.77842,-0.14395,-0.06504,-1136.81502,-0.15455,-0.07582,1954.455715723,-1141.03805,-0.16368,-0.07957
24820,24981,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,AMOUAIGDOKOVPA-UHFFFAOYSA-N,-4.894,287.19912,-43.9114,517.69382,6.09259,-1291.35178,-0.16388,-0.07922,-1291.39384,-0.16983,-0.08578,2116.019263724,-1441.65881,-0.15169,-0.06759
24821,24982,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,ANFQIWIGEAIYQI-UHFFFAOYSA-N,-5.602,289.48104,-42.6218,518.18923,6.09666,-1291.3525,-0.16322,-0.07615,-1291.39333,-0.16927,-0.08228,2105.075028995,-1141.04299,-0.16444,-0.07979
24822,24983,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,ANWLHFVMELGJTG-UHFFFAOYSA-N,-5.29,282.19112,-28.90907,510.41295,6.03284,-1026.18107,-0.14809,-0.06736,-1026.20574,-0.15711,-0.07692,1676.65908171,-1136.77721,-0.13171,-0.053
24823,24984,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,ANZSLVUQVZVJFC-UHFFFAOYSA-N,-4.467,401.87802,-66.99449,685.30259,7.46812,-2045.9432,-0.20325,-0.1594,-2046.00198,-0.19742,-0.15203,4109.818434553,-1291.35126,-0.1541,-0.07217
24824,24985,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,APLLZDOIMNEMDG-UHFFFAOYSA-N,-5.444,421.19419,-39.67232,713.23979,7.6974,-3409.26901,-0.22567,-0.1482,-3409.30599,-0.20322,-0.12804,4758.270980461,-1065.88343,-0.16371,-0.07906
24825,24986,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,ARURRLWPULPFME-UHFFFAOYSA-N,-5.682,426.19544,-45.9628,713.57773,7.70017,-3409.25482,-0.22459,-0.14866,-3409.29998,-0.20364,-0.13087,4869.866469019,-1213.03005,-0.17931,-0.09315
24826,24987,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,ASVSEOUBGSJLFT-UHFFFAOYSA-N,-3.27,278.32042,-38.228,506.33063,5.99934,-1141.03872,-0.15835,-0.07499,-1141.07445,-0.16719,-0.08365,1817.859329094,-1857.56287,-0.19249,-0.13455
24827,24988,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,AVBDURYABFEIOH-UHFFFAOYSA-N,-1.106,373.76751,-62.5073,647.61665,7.15884,-1857.54188,-0.20133,-0.14733,-1857.59745,-0.19678,-0.14256,3639.776725809,-1312.187,-0.17977,-0.09623
24828,24989,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,AVOUWIWCXXRKNY-UHFFFAOYSA-N,-5.645,275.00232,-33.1617,500.04816,5.94778,-1065.88468,-0.16428,-0.08109,-1065.91457,-0.17121,-0.08671,1656.471149243,-1014.73075,-0.17527,-0.09089
24829,24990,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,AYKBTRADZKQWEJ-UHFFFAOYSA-N,-3.49,270.97025,-27.61927,494.07435,5.89875,-1065.88987,-0.16226,-0.07783,-1065.91384,-0.16978,-0.08461,1694.195026138,-1480.76366,-0.19608,-0.12085
24830,24991,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,AYRNUQKYANBUMN-UHFFFAOYSA-N,-3.339,317.10705,-47.58025,560.57466,6.44451,-1247.37771,-0.14032,-0.05848,-1247.42542,-0.15299,-0.07054,2263.700382638,-2785.83641,-0.21454,-0.14527
24831,24992,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,AZYFGFWMAPOGDK-UHFFFAOYSA-N,-3.74,375.90812,-55.65903,650.63662,7.18363,-1857.55042,-0.19293,-0.13652,-1857.59815,-0.1932,-0.13608,3555.224269408,-1669.16823,-0.18966,-0.1336
24832,24993,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,BBLFMWUUMHGGMT-UHFFFAOYSA-N,-5.589,294.33704,-16.86693,532.2475,6.21203,-1411.32053,-0.18355,-0.09976,-1411.33078,-0.18137,-0.09756,2102.32271601,-1081.48017,-0.15326,-0.07048
24833,24994,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,BEVOHCMRLCTUHS-UHFFFAOYSA-N,-1.091,308.89167,-41.8129,546.13257,6.32599,-1192.08048,-0.14536,-0.06237,-1192.12135,-0.15661,-0.07339,2099.404931018,-1192.07984,-0.13701,-0.05751
24834,24995,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4O,BGVJZHJGZFSSCM-UHFFFAOYSA-N,-3.269,300.87899,-41.03678,535.27781,6.2369,-1136.77982,-0.15259,-0.0671,-1136.81888,-0.16393,-0.07789,1953.265633795,-1291.35586,-0.15236,-0.06824
24835,24996,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,BIQYPKNUAUEWHU-UHFFFAOYSA-N,-3.42,299.44401,-35.24044,531.20675,6.20349,-1136.77721,-0.15171,-0.0703,-1136.80852,-0.15997,-0.07854,1974.447061691,-2045.94474,-0.19586,-0.13874
24836,24997,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,BNBUUICCJWLSQH-UHFFFAOYSA-N,-3.91,356.04532,-52.61802,619.62935,6.92916,-1669.17677,-0.20091,-0.14241,-1669.22052,-0.19476,-0.13888,3058.524119618,-1291.3557,-0.15814,-0.07419
24837,24998,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,BODDWMARXLTZIR-UHFFFAOYSA-N,-5.239,281.81288,-38.78705,511.03814,6.03797,-1216.19774,-0.16331,-0.07847,-1216.23386,-0.16951,-0.08508,1977.579398326,-1213.03843,-0.17522,-0.09141
24838,24999,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,BOTBGKKARGNPSV-UHFFFAOYSA-N,-5.278,288.2687,-17.15443,520.09498,6.1123,-1312.17479,-0.18172,-0.09577,-1312.18587,-0.18181,-0.09587,1970.20150698,-1441.65818,-0.15563,-0.07275
24839,25000,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,BPJAJBMQZULSLQ-UHFFFAOYSA-N,-5.65,300.78983,-16.79716,542.3662,6.29508,-1510.47057,-0.18839,-0.10423,-1510.48075,-0.1835,-0.09971,2240.735499878,-1669.17359,-0.18608,-0.14121
24840,25001,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,BPOSHSGDOVKASG-UHFFFAOYSA-N,-4.28,283.43302,-31.52855,509.43067,6.02478,-1026.17451,-0.16096,-0.07448,-1026.20188,-0.17115,-0.08318,1673.464447731,-1510.4735,-0.19151,-0.10707
24841,25002,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,BQFUFCLNLQCBRY-UHFFFAOYSA-N,-2.67,452.22837,-40.18752,773.32641,8.19052,-4032.67586,-0.23275,-0.16517,-4032.7127,-0.21116,-0.14764,6162.647577661,-1292.3647,-0.18904,-0.11795
24842,25003,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,BQPLUIOATGJFAW-UHFFFAOYSA-N,-3.389,294.7009,-17.29977,532.7391,6.21607,-1411.32869,-0.18394,-0.09962,-1411.33955,-0.1812,-0.09724,2090.045534212,-1065.88021,-0.17103,-0.08524
24843,25004,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,BVABJNUQMBSNSM-UHFFFAOYSA-N,-3.064,307.26347,-16.30019,550.97721,6.36574,-1609.61138,-0.19256,-0.10767,-1609.62095,-0.18613,-0.102,2409.719933386,-1480.77253,-0.18194,-0.12731
24844,25005,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,BWICCQPIWXMLHD-UHFFFAOYSA-N,-3.225,318.13838,-49.01983,562.603,6.46115,-1247.37879,-0.13364,-0.05515,-1247.42904,-0.14803,-0.06841,2255.740361625,-1141.03953,-0.162,-0.07691
24845,25006,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,BXQCRRNFPNDZQU-UHFFFAOYSA-N,-3.13,468.6947,-53.88999,789.98363,8.32722,-4032.66439,-0.23064,-0.16092,-4032.71713,-0.20968,-0.14457,6063.91465978,-1113.88181,-0.17723,-0.09094
24846,25007,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,BXSQGCKRMJJHKK-UHFFFAOYSA-N,-1.1,438.36457,-59.44841,745.2983,7.9605,-3409.2468,-0.23275,-0.15614,-3409.30736,-0.20695,-0.13484,4796.182395834,-4032.66744,-0.23346,-0.17141
24847,25008,c1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,BYKTYKJYKKCZTR-UHFFFAOYSA-N,-4.179,278.92386,-40.15162,504.1267,5.98125,-1141.03401,-0.17067,-0.08384,-1141.07248,-0.17586,-0.08883,1819.875830761,-1291.34767,-0.15913,-0.0759
24848,25009,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,BYRFISFXUPPQQQ-UHFFFAOYSA-N,-5.252,431.98073,-52.2357,713.36067,7.69839,-3409.24146,-0.2245,-0.14937,-3409.29411,-0.20481,-0.13346,5002.903325001,-3409.25846,-0.22012,-0.16117
24849,25010,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4,CCDYYVGXMHXFCL-UHFFFAOYSA-N,-3.373,285.61914,-41.50854,513.55945,6.05866,-1216.19458,-0.15688,-0.07272,-1216.23437,-0.16623,-0.08081,1947.08538275,-1192.08294,-0.13365,-0.05077
24850,25011,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,CCYOTGDBSLAUHL-UHFFFAOYSA-N,-3.377,270.64707,-16.61731,493.27081,5.89216,-1014.73074,-0.1727,-0.08755,-1014.74135,-0.17606,-0.0897,1533.920972677,-1669.17193,-0.18963,-0.13518
24851,25012,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,CDRHLERXNLXLSD-UHFFFAOYSA-N,-3.918,334.2118,-20.52696,594.28559,6.72117,-2162.42882,-0.19045,-0.12923,-2162.4437,-0.18792,-0.12442,3043.679449503,-1669.18373,-0.19021,-0.13201
24852,25013,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4O,CGFOTCKRAZLLMV-UHFFFAOYSA-N,-3.059,292.12369,-34.9835,525.3695,6.15559,-1081.48143,-0.14575,-0.06477,-1081.51515,-0.15709,-0.07599,1799.995815392,-1292.37265,-0.17969,-0.111
24853,25014,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,CHBUGEJYLAFGKS-UHFFFAOYSA-N,-3.826,413.20453,-41.0485,700.62569,7.59388,-3409.25051,-0.22709,-0.154,-3409.28971,-0.20551,-0.13536,5010.641837835,-1141.04285,-0.164,-0.07844
24854,25015,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,CICDBBRUQSBPGN-UHFFFAOYSA-N,-3.496,274.00723,-16.81874,499.77961,5.94558,-1113.8819,-0.17312,-0.08895,-1113.89319,-0.17747,-0.09248,1687.90347818,-1292.38277,-0.17492,-0.13076
24855,25016,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,CIVZHAYRFDOGFA-UHFFFAOYSA-N,-3.549,291.92205,-37.39602,520.94593,6.11928,-1081.47978,-0.15226,-0.0666,-1081.51298,-0.16251,-0.0768,1818.843302905,-1857.56488,-0.20327,-0.16108
24856,25017,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,CJVIGOJLHOEHMR-UHFFFAOYSA-N,-4.05,446.42501,-37.28028,735.02741,7.8762,-4032.66575,-0.22489,-0.15783,-4032.69864,-0.20767,-0.14239,6131.184616104,-4656.06503,-0.24907,-0.17767
24857,25018,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4,CKXWFDHROCWSRF-UHFFFAOYSA-N,-5.258,358.75109,-52.82282,616.31491,6.90196,-1669.16243,-0.20029,-0.13293,-1669.20674,-0.19499,-0.13348,3064.175427667,-1857.55421,-0.20159,-0.15501
24858,25019,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,CMFHPEIDDWKVKP-UHFFFAOYSA-N,-3.312,478.45604,-44.41968,780.37446,8.24836,-4656.05771,-0.23801,-0.16985,-4656.10015,-0.2156,-0.15318,7541.471345044,-1136.78168,-0.13918,-0.05542
24859,25020,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,CNDITBINPMAPSM-UHFFFAOYSA-N,-5.501,423.68385,-78.47441,699.13152,7.58161,-2234.31943,-0.21144,-0.15735,-2234.38976,-0.2021,-0.15105,4691.467938634,-1136.77846,-0.14391,-0.06501
24860,25021,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4,CNSOGQCWFDVQGU-UHFFFAOYSA-N,-4.645,292.34229,-35.53099,525.76706,6.15885,-1081.48139,-0.13865,-0.05828,-1081.51487,-0.15054,-0.0697,1800.16076271,-1291.35177,-0.16388,-0.07922
24861,25022,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,COXYXIQZUXIPNX-UHFFFAOYSA-N,-3.723,400.5443,-50.50348,686.71097,7.47968,-2785.82712,-0.20579,-0.1284,-2785.87636,-0.19335,-0.11635,3761.821757754,-1291.35248,-0.16319,-0.07614
24862,25023,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,CQPLBRRVXMSDHX-UHFFFAOYSA-N,-2.602,358.16248,-50.76278,613.93929,6.88246,-1669.16171,-0.19386,-0.13268,-1669.2038,-0.19338,-0.13301,3046.845900187,-1026.18109,-0.14808,-0.06736
24863,25024,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,CRFRRTDBSHSZMQ-UHFFFAOYSA-N,-3.452,445.41949,-37.57716,738.80195,7.90718,-4032.64641,-0.21962,-0.16394,-4032.68006,-0.20502,-0.15056,6431.548577424,-2045.94376,-0.20321,-0.15947
24864,25025,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,CRMGFFDVEGHKHU-UHFFFAOYSA-N,-3.384,273.56836,-29.00302,496.30581,5.91707,-1065.8882,-0.16465,-0.07917,-1065.91335,-0.16965,-0.08354,1678.063421415,-3409.26886,-0.22567,-0.14793
24865,25026,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,CRRLOIIWUNZLPA-UHFFFAOYSA-N,-3.354,285.88196,-42.03161,512.52348,6.05016,-1216.19134,-0.15636,-0.06927,-1216.23171,-0.16672,-0.079,1961.010114344,-3409.25472,-0.22465,-0.14868
24866,25027,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,CSXQZVCUSBUJGR-UHFFFAOYSA-N,-3.591,492.92297,-48.18659,852.23465,8.8381,-4656.08668,-0.24636,-0.17861,-4656.13332,-0.21882,-0.15639,7421.927215138,-1141.03871,-0.15835,-0.07499
24867,25028,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CTAYJZBKKDBDKT-UHFFFAOYSA-N,-3.099,287.28436,-43.88421,516.94095,6.08642,-1291.35216,-0.15928,-0.07435,-1291.39455,-0.16509,-0.08147,2115.480663822,-1857.54192,-0.20135,-0.14735
24868,25029,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,CTMGDTMEJJJHNT-UHFFFAOYSA-N,-3.584,392.91756,-68.70414,672.49924,7.36305,-2045.93296,-0.20436,-0.1563,-2045.99491,-0.19864,-0.1454,4122.593027516,-1065.88471,-0.16427,-0.0811
24869,25030,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,CTMQRHPOJUWMPR-UHFFFAOYSA-N,-5.246,380.33403,-62.02253,659.87851,7.25947,-1857.56302,-0.20664,-0.14712,-1857.61785,-0.20033,-0.14127,3542.804480572,-1065.88986,-0.16222,-0.0778
24870,25031,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(O)c4O,CVFJLQIQINRGME-UHFFFAOYSA-N,-3.059,444.4049,-60.14277,748.33806,7.98544,-3409.23864,-0.21265,-0.13713,-3409.29778,-0.19874,-0.12346,4801.04029625,-1247.37738,-0.14032,-0.05849
24871,25032,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,CVMAWAQVTUAZCL-UHFFFAOYSA-N,-3.39,383.73211,-63.76832,654.13696,7.21235,-1857.54757,-0.19211,-0.12286,-1857.60271,-0.19271,-0.12439,3529.014918421,-1857.55048,-0.19287,-0.13648
24872,25033,Fc1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,CVSCYHIWCIHFHL-UHFFFAOYSA-N,-5.627,277.57361,-15.63203,501.65894,5.961,-1113.88101,-0.17974,-0.09403,-1113.89053,-0.18091,-0.09443,1675.197715596,-1411.32047,-0.18355,-0.09976
24873,25034,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,CWIUTVJTLHYHBJ-UHFFFAOYSA-N,-4.461,358.99598,-55.75518,621.38076,6.94353,-1669.15045,-0.18964,-0.1194,-1669.19886,-0.18932,-0.12092,3040.934892635,-1192.08056,-0.14535,-0.06238
24874,25035,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,CYIHHWIFTBUJFZ-UHFFFAOYSA-N,-4.099,294.06258,-16.97086,531.75462,6.20799,-1411.32627,-0.18468,-0.10038,-1411.33709,-0.18244,-0.09797,2107.464953438,-1136.7799,-0.1526,-0.06712
24875,25036,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CYWRYELPCORDBJ-UHFFFAOYSA-N,-3.563,283.56287,-42.83646,515.0696,6.07106,-1216.1936,-0.15768,-0.07502,-1216.23468,-0.16704,-0.08408,1957.282981074,-1136.7772,-0.15171,-0.07031
24876,25037,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,DAPDNYMCETVEHI-UHFFFAOYSA-N,-3.891,287.86874,-17.32183,523.9039,6.14356,-1312.17931,-0.17938,-0.0964,-1312.19021,-0.17877,-0.09532,1941.283932746,-1669.17716,-0.20087,-0.14238
24877,25038,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4,DBBFTUBFUJPSHF-UHFFFAOYSA-N,-4.993,278.06,-36.26387,502.88567,5.97107,-1141.03763,-0.16574,-0.07962,-1141.07113,-0.1718,-0.0861,1836.646140234,-1216.19772,-0.16327,-0.07845
24878,25039,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,DBIGBVXJJXTWDE-UHFFFAOYSA-N,-1.107,280.10665,-37.44391,508.16659,6.01441,-1141.04107,-0.16278,-0.0804,-1141.07611,-0.17027,-0.0864,1789.927527247,-1312.17477,-0.18173,-0.09578
24879,25040,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,DBTHGBCOXWVSCC-UHFFFAOYSA-N,-3.446,363.64347,-53.24891,625.96746,6.98117,-1669.1693,-0.18926,-0.11997,-1669.21336,-0.19023,-0.12149,3015.142822732,-1510.47046,-0.18838,-0.10422
24880,25041,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,DBUGBPZEGTXHFB-UHFFFAOYSA-N,-1.546,292.87309,-52.25115,527.32825,6.17166,-1366.50234,-0.15084,-0.06746,-1366.55451,-0.16037,-0.07622,2274.068714854,-1026.17453,-0.16097,-0.07449
24881,25042,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,DCIIOTVUQCEIFJ-UHFFFAOYSA-N,-3.331,289.27901,-49.48347,521.7437,6.12583,-1291.34527,-0.1642,-0.07958,-1291.39469,-0.17054,-0.08568,2098.351899866,-4032.67564,-0.23274,-0.16517
24882,25043,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DDEZEYSTJONLJS-UHFFFAOYSA-N,-3.329,294.39234,-17.25166,532.44277,6.21364,-1411.32278,-0.18385,-0.09962,-1411.33356,-0.18138,-0.09697,2096.080289833,-1411.32863,-0.18393,-0.09963
24883,25044,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,DDPACZWTCLMCDH-UHFFFAOYSA-N,-3.373,462.46753,-49.7344,757.4589,8.06029,-4032.65683,-0.23188,-0.16254,-4032.70565,-0.2101,-0.14357,6075.393965375,-1609.61127,-0.1925,-0.10763
24884,25045,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,DEHPLEZQBHFWRQ-UHFFFAOYSA-N,-4.468,277.71342,-15.08511,498.51693,5.93521,-1113.87746,-0.17942,-0.0917,-1113.88639,-0.1812,-0.09278,1688.319908668,-1247.37858,-0.13367,-0.05518
24885,25046,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,DGCYWUUAMATMBR-UHFFFAOYSA-N,-3.801,299.67271,-38.96655,530.37265,6.19665,-1136.77647,-0.13788,-0.06263,-1136.81094,-0.14825,-0.07338,1970.045409693,-4032.66406,-0.23066,-0.16093
24886,25047,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,DHEQTPNNXDPVJS-UHFFFAOYSA-N,-4.186,294.03021,-51.30906,527.58291,6.17375,-1366.50248,-0.15122,-0.06688,-1366.55464,-0.16211,-0.07795,2260.984378419,-3409.24668,-0.23276,-0.15616
24887,25048,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,DHSKCNHGGOOUAD-UHFFFAOYSA-N,-3.335,304.11474,-32.06432,544.34145,6.31129,-1292.38397,-0.18725,-0.12927,-1292.40882,-0.18565,-0.12441,2199.223490698,-1141.034,-0.17071,-0.08385
24888,25049,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DIGDRAPEJKPOPI-UHFFFAOYSA-N,-1.085,427.87015,-83.32177,709.81069,7.66926,-2234.32056,-0.1977,-0.14408,-2234.39596,-0.19689,-0.14257,4669.4658755,-3409.24123,-0.22464,-0.14951
24889,25050,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,DJABGMGSRVQHQT-UHFFFAOYSA-N,-3.331,281.72399,-17.49048,514.8394,6.06917,-1213.03812,-0.17783,-0.09429,-1213.04949,-0.17887,-0.09504,1797.69508479,-1216.19455,-0.15689,-0.07273
24890,25051,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,DJORVXNDTMDTQZ-UHFFFAOYSA-N,-3.348,411.77632,-32.29944,680.47422,7.4285,-3409.26291,-0.21774,-0.15004,-3409.29053,-0.20293,-0.13635,4977.657332777,-1014.73073,-0.17272,-0.08757
24891,25052,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,DJSNRVYUXNQQSQ-UHFFFAOYSA-N,-3.344,287.49216,-45.95017,517.24339,6.0889,-1291.34806,-0.15845,-0.07546,-1291.39282,-0.16479,-0.08097,2128.450010307,-2162.42893,-0.19046,-0.1295
24892,25053,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(O)c4O,DJZBHPGHBVVTAV-UHFFFAOYSA-N,-3.46,281.12154,-25.37725,507.01282,6.00494,-1026.17965,-0.15832,-0.07598,-1026.20111,-0.166,-0.08323,1680.785323511,-1081.48149,-0.14573,-0.06476
24893,25054,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,DKEUAQYLRIVEJJ-UHFFFAOYSA-N,-3.606,290.93261,-33.84716,518.44409,6.09875,-1081.47846,-0.15508,-0.06886,-1081.50865,-0.16474,-0.07801,1823.623327836,-3409.25029,-0.22706,-0.154
24894,25055,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,DKIANIPIZLZPHS-UHFFFAOYSA-N,-3.735,288.95471,-49.30481,522.52566,6.13225,-1291.34624,-0.16436,-0.07964,-1291.395,-0.17148,-0.08708,2110.372731255,-1113.88182,-0.17319,-0.08898
24895,25056,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,DLHXYPKWNCUUFB-UHFFFAOYSA-N,-3.061,282.86215,-21.3139,514.80994,6.06893,-1103.98959,-0.16901,-0.11384,-1104.00343,-0.17729,-0.11728,1795.756839783,-1081.47983,-0.1523,-0.06665
24896,25057,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,DMOUPRUNWIKTOE-UHFFFAOYSA-N,-1.647,284.27347,-38.95139,511.22005,6.03947,-1216.19981,-0.1595,-0.07478,-1216.23623,-0.16574,-0.08008,1946.810119911,-4032.66555,-0.22484,-0.15786
24897,25058,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,DNQQXFDGPKPPNV-UHFFFAOYSA-N,-1.613,300.95529,-17.07118,539.62864,6.27261,-1510.47387,-0.18906,-0.10417,-1510.48467,-0.18509,-0.10037,2265.506564808,-1669.16271,-0.20031,-0.13293
24898,25059,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,DOEJMMNVLVHHJA-UHFFFAOYSA-N,-3.92,452.53579,-40.55143,744.66791,7.95532,-4032.6691,-0.22811,-0.15813,-4032.70648,-0.20756,-0.14009,6015.154147473,-4656.05738,-0.23799,-0.16983
24899,25060,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DOTFSLVCCPFXCP-UHFFFAOYSA-N,-3.293,434.56802,-55.74762,727.93711,7.81802,-3409.24397,-0.22829,-0.15259,-3409.30068,-0.2059,-0.13408,4909.311436966,-2234.31992,-0.21144,-0.15736
24900,25061,c1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,DPQFOWCBQUVAEL-UHFFFAOYSA-N,-4.263,444.12485,-41.78453,738.86178,7.90767,-4032.66515,-0.23261,-0.16373,-4032.7053,-0.20948,-0.14227,6102.046048813,-1081.48142,-0.13862,-0.05828
24901,25062,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,DPXXBDRLNFIXJI-UHFFFAOYSA-N,-3.996,278.00528,-37.31358,510.14724,6.03066,-1141.04104,-0.15593,-0.07445,-1141.07597,-0.16718,-0.08434,1806.712986937,-2785.82713,-0.20582,-0.12844
24902,25063,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,DQARXQUAVKQQCX-UHFFFAOYSA-N,-3.23,422.16127,-42.74524,710.1935,7.6724,-3409.25224,-0.22084,-0.14941,-3409.29243,-0.2039,-0.1347,5002.946909672,-1669.16212,-0.19387,-0.13268
24903,25064,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DQBKLYXNSPMCBM-UHFFFAOYSA-N,-3.293,515.82395,-57.23321,842.04628,8.75449,-5279.44668,-0.25336,-0.18175,-5279.50634,-0.22297,-0.15807,8825.129868335,-4032.64614,-0.21961,-0.16382
24904,25065,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,DQXMSZXKEBIKRG-UHFFFAOYSA-N,-5.495,294.32463,-16.88323,531.75979,6.20803,-1411.32007,-0.18615,-0.10255,-1411.33053,-0.18356,-0.10006,2101.906045237,-1065.88822,-0.16465,-0.07918
24905,25066,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,DRGRYOOZFXYMMR-UHFFFAOYSA-N,-3.326,305.31836,-40.33421,535.9705,6.24259,-1136.77641,-0.14232,-0.06614,-1136.81836,-0.15742,-0.07776,1965.290951876,-1216.1913,-0.15637,-0.06929
24906,25067,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,DRHFSBVZQOTVHT-UHFFFAOYSA-N,-3.344,317.93175,-46.41707,555.67823,6.40432,-1247.37733,-0.14165,-0.05927,-1247.42256,-0.15291,-0.06991,2276.842323025,-4656.08587,-0.24635,-0.17864
24907,25068,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,DRZIFOVYXKRONZ-UHFFFAOYSA-N,-3.397,291.04312,-45.80986,520.44227,6.11515,-1291.34755,-0.15556,-0.06903,-1291.39258,-0.16617,-0.07885,2104.148149552,-1291.35216,-0.15928,-0.07435
24908,25069,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,DSALBPWNTNKOIY-UHFFFAOYSA-N,-3.278,333.499,-43.95455,582.84491,6.62728,-1480.76348,-0.19145,-0.11925,-1480.80019,-0.18976,-0.12126,2576.962176425,-2045.93324,-0.20434,-0.15632
24909,25070,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,DSTOBJKWEWUJMF-UHFFFAOYSA-N,-3.546,284.18723,-45.82334,515.0775,6.07112,-1216.19226,-0.16164,-0.07839,-1216.23756,-0.16986,-0.08605,1938.043998951,-1857.56308,-0.20669,-0.14712
24910,25071,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,DTUDTGODPPLRMY-UHFFFAOYSA-N,-5.344,289.70165,-42.96025,517.90988,6.09437,-1291.34997,-0.162,-0.07817,-1291.39106,-0.16838,-0.08393,2108.747874837,-3409.23843,-0.21262,-0.13712
24911,25072,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,DTZXWFZRHOQYRQ-UHFFFAOYSA-N,-5.806,296.18583,-49.56743,528.33029,6.17989,-1366.50395,-0.15483,-0.06884,-1366.55365,-0.16569,-0.07877,2249.777332071,-1857.5477,-0.19216,-0.12289
24912,25073,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)N,DUHXVKRMVWJPPP-UHFFFAOYSA-N,-3.655,277.23976,-15.70541,500.24549,5.9494,-1113.87465,-0.17688,-0.09046,-1113.88418,-0.17862,-0.09131,1679.792826555,-1113.88099,-0.17976,-0.09405
24913,25074,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,DUSQCVMYJJRIOC-UHFFFAOYSA-N,-1.106,354.74759,-47.62839,617.95934,6.91545,-1669.17252,-0.18769,-0.14882,-1669.21145,-0.18974,-0.14751,3051.872473087,-1669.15069,-0.18962,-0.11943
24914,25075,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,DVQXWQHRWIJQCR-UHFFFAOYSA-N,-5.728,453.49357,-40.42983,757.89841,8.0639,-4032.68172,-0.22968,-0.16468,-4032.71917,-0.20799,-0.14747,6111.680948283,-1411.32623,-0.18468,-0.10038
24915,25076,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,DVUYKVJVMJWOKF-UHFFFAOYSA-N,-5.838,282.35097,-28.10448,506.08587,5.99733,-1026.17687,-0.15697,-0.07421,-1026.20109,-0.1644,-0.08191,1681.300752649,-1216.19359,-0.15765,-0.075
24916,25077,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,DVXCFNLJIHDNEL-UHFFFAOYSA-N,-3.224,485.57391,-41.96719,791.65032,8.3409,-4656.0805,-0.23102,-0.16818,-4656.11925,-0.20974,-0.15038,7419.770512912,-1312.17922,-0.1794,-0.09643
24917,25078,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,DWTWUAWZUIKLCF-UHFFFAOYSA-N,-1.107,418.59705,-41.97327,702.35655,7.60808,-3409.25194,-0.22961,-0.16035,-3409.29319,-0.20726,-0.14324,5075.339250126,-1141.03762,-0.16575,-0.07962
24918,25079,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,DXMZDXPUUJNMFA-UHFFFAOYSA-N,-1.62,380.96321,-33.27084,666.49558,7.31378,-2785.84832,-0.20376,-0.13951,-2785.87774,-0.19375,-0.12758,3832.101429261,-1141.04108,-0.16279,-0.08041
24919,25080,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,DZWJQYJIOUMDBQ-UHFFFAOYSA-N,-3.91,308.63768,-44.55836,544.69844,6.31422,-1192.07584,-0.13425,-0.05678,-1192.11654,-0.14632,-0.06848,2111.949749771,-1669.16967,-0.1893,-0.11997
24920,25081,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FATCAVIDFNJBSQ-UHFFFAOYSA-N,-1.39,278.42336,-30.34722,503.04419,5.97237,-1141.04459,-0.16465,-0.07915,-1141.071,-0.16979,-0.08356,1819.953264338,-1366.50235,-0.15084,-0.06747
24921,25082,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,FBDSRXXFUOXMAT-UHFFFAOYSA-N,-3.699,295.18272,-17.24921,532.49353,6.21405,-1411.32943,-0.18678,-0.10116,-1411.34036,-0.1841,-0.09903,2103.334731555,-1291.34527,-0.16422,-0.07959
24922,25083,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4,FBUUBYQWXYHFFX-UHFFFAOYSA-N,-4.64,308.71989,-31.95119,556.26145,6.40911,-1292.38974,-0.17632,-0.11957,-1292.4134,-0.18096,-0.11947,2149.154876567,-1411.3227,-0.18386,-0.09963
24923,25084,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,FCRIBYRMVUXBSW-UHFFFAOYSA-N,-2.653,356.5751,-55.92836,622.43413,6.95218,-1669.15222,-0.20596,-0.12918,-1669.20191,-0.19632,-0.12562,2952.328652128,-4032.65671,-0.23173,-0.1625
24924,25085,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,FDLVZUIAUFUNOX-UHFFFAOYSA-N,-3.245,429.92876,-49.57801,729.19706,7.82836,-3409.25797,-0.22942,-0.15238,-3409.30703,-0.20505,-0.13158,4776.832679556,-1113.87735,-0.17939,-0.09169
24925,25086,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,FEJNZDQYSZTKOX-UHFFFAOYSA-N,-1.645,294.07614,-17.28467,530.73776,6.19964,-1411.32613,-0.18717,-0.10336,-1411.33745,-0.1846,-0.10069,2107.635912871,-1136.77651,-0.13789,-0.06262
24926,25087,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,FHBAHCGONBNUKH-UHFFFAOYSA-N,-4.825,283.68232,-41.5611,512.51846,6.05012,-1216.19072,-0.16486,-0.07944,-1216.23082,-0.17052,-0.08502,1965.092185556,-1366.50246,-0.15122,-0.06688
24927,25088,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,FHRNVLRDLZXMCD-UHFFFAOYSA-N,-3.386,280.42432,-37.49584,506.41437,6.00003,-1141.0379,-0.16277,-0.0779,-1141.07292,-0.17089,-0.08527,1807.310316511,-1292.38396,-0.1872,-0.12932
24928,25089,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,FIDAQVYNRLQNIT-UHFFFAOYSA-N,-1.089,277.63415,-16.0058,501.73419,5.96162,-1113.88177,-0.17989,-0.0943,-1113.89184,-0.18086,-0.09438,1671.243378133,-2234.32133,-0.19782,-0.14412
24929,25090,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,FKHUJFAZNILHPA-UHFFFAOYSA-N,-3.278,351.13791,-38.37722,612.82669,6.87333,-2162.41603,-0.20466,-0.12183,-2162.45277,-0.19114,-0.1103,2892.049058787,-1213.03811,-0.17781,-0.09431
24930,25091,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,FLQKYSQWWQGZKG-UHFFFAOYSA-N,-1.067,348.97791,-39.48737,609.40969,6.84529,-2162.39879,-0.20875,-0.12269,-2162.4367,-0.19382,-0.10947,2908.108394193,-3409.2626,-0.21775,-0.15005
24931,25092,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FMXVQCJPQDBBSF-UHFFFAOYSA-N,-3.13,284.29674,-15.29061,508.47596,6.01695,-1213.02571,-0.18151,-0.09394,-1213.03476,-0.18121,-0.09311,1820.442274133,-1291.34808,-0.15844,-0.07545
24932,25093,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,FOLWGAHCEOIDCC-UHFFFAOYSA-N,-3.251,287.9131,-46.45749,518.77369,6.10146,-1291.35144,-0.16334,-0.07829,-1291.3971,-0.16932,-0.0841,2099.225885289,-1026.17969,-0.1583,-0.07598
24933,25094,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,FPLLBCLDSRIQBL-UHFFFAOYSA-N,-2.608,396.68998,-50.81976,687.77459,7.48841,-2785.83012,-0.22071,-0.14042,-2785.88127,-0.20307,-0.12751,3760.375451669,-1081.47849,-0.15508,-0.06886
24934,25095,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,FQIZGNHBBFYRGQ-UHFFFAOYSA-N,-3.391,339.12522,-45.11246,596.18512,6.73676,-1480.77322,-0.18851,-0.11963,-1480.81027,-0.1893,-0.1209,2544.838892082,-1291.34623,-0.16437,-0.07965
24935,25096,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,FSTMYTZKXGPGKA-UHFFFAOYSA-N,-1.032,313.26365,-43.4737,548.89317,6.34864,-1192.07919,-0.13682,-0.05795,-1192.1227,-0.14972,-0.06984,2111.694393974,-1103.9896,-0.16897,-0.11381
24936,25097,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,FTYXMLHPGOIWSG-UHFFFAOYSA-N,-4.176,411.0391,-36.73305,696.32691,7.5586,-3409.24711,-0.22007,-0.15983,-3409.28045,-0.20303,-0.14264,5033.711397469,-1216.19985,-0.15948,-0.07477
24937,25098,Oc1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,FUHHESUIFWELGT-UHFFFAOYSA-N,-3.547,293.58787,-16.85592,531.69569,6.20751,-1411.32587,-0.18484,-0.10133,-1411.33671,-0.18209,-0.09861,2096.561716886,-1510.47372,-0.189,-0.10414
24938,25099,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FXAIGXPRZOGRKT-UHFFFAOYSA-N,-0.905,377.685,-55.86368,653.32867,7.20572,-1857.56141,-0.19279,-0.13443,-1857.60857,-0.19213,-0.13328,3526.875789766,-4032.66899,-0.22809,-0.15812
24939,25100,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4O,FXJRQCHYPXPVIC-UHFFFAOYSA-N,-3.447,349.15469,-46.99779,611.24628,6.86036,-1669.16867,-0.19129,-0.14582,-1669.20757,-0.19023,-0.13859,3005.0875745,-3409.24378,-0.22829,-0.1526
24940,25101,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FXSFDLNQNIUTGM-UHFFFAOYSA-N,-3.018,291.11185,-32.81346,522.68618,6.13357,-1081.47966,-0.15422,-0.07203,-1081.51008,-0.16443,-0.08142,1804.244012767,-4032.66498,-0.23271,-0.16379
24941,25102,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,FYVBTISJFDTWQW-UHFFFAOYSA-N,-3.334,348.44261,-35.68239,601.36648,6.77928,-2162.40981,-0.20649,-0.12623,-2162.44396,-0.19285,-0.12063,3030.957858538,-1141.04103,-0.15587,-0.07444
24942,25103,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,FZTPXGWRIBTTPH-UHFFFAOYSA-N,-1.62,310.3684,-44.21606,549.67003,6.35502,-1192.07843,-0.1415,-0.06073,-1192.12213,-0.1539,-0.0723,2080.755793044,-3409.25199,-0.22099,-0.14955
24943,25104,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,GBFTWWHYZBAPAY-UHFFFAOYSA-N,-3.311,300.67112,-43.1054,530.3063,6.1961,-1136.7687,-0.13412,-0.05829,-1136.80469,-0.14523,-0.07019,1983.476134223,-5279.44653,-0.25338,-0.18174
24944,25105,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,GCFFNQJPGPDVJR-UHFFFAOYSA-N,-4.895,291.90993,-37.9298,518.0342,6.09539,-1081.47136,-0.14059,-0.06479,-1081.50286,-0.14967,-0.07505,1835.870194393,-1411.32005,-0.18621,-0.10259
24945,25106,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,GCZXJYXNTYNEEN-UHFFFAOYSA-N,-3.452,287.35184,-24.29027,513.32589,6.05675,-1103.97405,-0.17306,-0.10283,-1103.99154,-0.17917,-0.1082,1798.221186636,-1136.77645,-0.14233,-0.06615
24946,25107,Fc1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,GDNFEKGCDKEDFK-UHFFFAOYSA-N,-5.6,277.82232,-34.40349,504.17239,5.98163,-1141.04131,-0.15785,-0.07517,-1141.07333,-0.16709,-0.08279,1824.239368123,-1247.37673,-0.14165,-0.05926
24947,25108,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,GDRNSSGLGPEPFW-UHFFFAOYSA-N,-3.668,279.29796,-37.49587,504.66891,5.9857,-1141.04333,-0.1595,-0.07477,-1141.07829,-0.16556,-0.07997,1802.373640425,-1291.3475,-0.15558,-0.06904
24948,25109,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,GEMNWIZGHJENIA-UHFFFAOYSA-N,-5.579,303.28919,-26.29947,544.89893,6.31586,-1538.99555,-0.1934,-0.10828,-1539.01907,-0.18806,-0.10612,2165.158066349,-1480.76357,-0.19139,-0.11925
24949,25110,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,GEZZIEVZBWVDJY-UHFFFAOYSA-N,-3.805,293.49534,-38.4067,525.85534,6.15957,-1081.47703,-0.15106,-0.06715,-1081.51362,-0.16248,-0.07772,1800.084280702,-1216.19223,-0.16164,-0.07839
24950,25111,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,GIIOSXALJNPLRS-UHFFFAOYSA-N,-3.823,315.53402,-37.23892,564.04904,6.47302,-1292.37397,-0.18529,-0.10085,-1292.40447,-0.18417,-0.1017,2097.40676292,-1291.34999,-0.16201,-0.07817
24951,25112,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,GJZWHZRZHMMAAB-UHFFFAOYSA-N,-3.381,274.73554,-16.99772,501.55529,5.96015,-1113.87748,-0.17496,-0.09018,-1113.88851,-0.17891,-0.09372,1689.499449909,-1366.50389,-0.15484,-0.06885
24952,25113,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4O,GKHOGRZNRXRGPQ-UHFFFAOYSA-N,-3.194,426.60642,-43.62626,723.00073,7.7775,-3409.26026,-0.21549,-0.14841,-3409.30099,-0.19918,-0.13154,4865.011132673,-1113.87461,-0.17689,-0.09047
24953,25114,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,GKXBEDIDYYCBOR-UHFFFAOYSA-N,-3.592,382.16573,-38.55142,660.29502,7.26289,-2785.84159,-0.21896,-0.13924,-2785.87885,-0.20069,-0.12345,3850.68232435,-1669.1728,-0.18762,-0.14885
24954,25115,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,GLIVNCFZZWUSDB-UHFFFAOYSA-N,-5.633,380.91874,-33.05123,663.23163,7.28699,-2785.84801,-0.20452,-0.14062,-2785.87697,-0.1953,-0.1294,3831.164435846,-4032.68146,-0.22968,-0.1647
24955,25116,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,GLUCKIDWLBVIFA-UHFFFAOYSA-N,-1.091,494.75349,-55.50677,804.81858,8.44897,-4656.03763,-0.24114,-0.17222,-4656.09542,-0.21651,-0.1537,7579.211788887,-1026.17692,-0.15696,-0.07421
24956,25117,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4,GMRNBUNDHOKPNY-UHFFFAOYSA-N,-4.822,424.63481,-44.61984,732.48714,7.85536,-3409.25344,-0.22473,-0.15704,-3409.29624,-0.20515,-0.14247,4927.923605098,-4656.08036,-0.23099,-0.16827
24957,25118,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,GNCBPUNBMCRIFD-UHFFFAOYSA-N,-3.518,309.04834,-40.53354,545.3976,6.31995,-1192.08156,-0.14071,-0.05885,-1192.1208,-0.15158,-0.06994,2110.916900687,-3409.25177,-0.22957,-0.16039
24958,25119,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,GNKZUCCKAHBBEX-UHFFFAOYSA-N,-3.272,373.18533,-58.88076,654.0678,7.21179,-1857.55194,-0.20103,-0.15365,-1857.6033,-0.19506,-0.14407,3565.183513105,-2785.84838,-0.20377,-0.13946
24959,25120,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,GOAYDYGEKGAWHF-UHFFFAOYSA-N,-4.29,287.1452,-17.34327,520.17608,6.11297,-1312.17797,-0.18257,-0.0997,-1312.18966,-0.18192,-0.09856,1954.517542951,-1192.07588,-0.13426,-0.05679
24960,25121,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,GOWRLGWCBVSOPD-UHFFFAOYSA-N,-3.129,463.46753,-51.25797,765.04969,8.12259,-4032.6523,-0.22287,-0.15326,-4032.70115,-0.20618,-0.13839,6041.70511264,-1141.0446,-0.16464,-0.07915
24961,25122,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,GPHUUCCCKOGQFW-UHFFFAOYSA-N,-5.247,311.75009,-32.76294,543.27384,6.30252,-1292.3722,-0.17657,-0.10794,-1292.39707,-0.18264,-0.11291,2201.265891915,-1411.32943,-0.18677,-0.10117
24962,25123,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GPRHQOIAKHCNSD-UHFFFAOYSA-N,-1.609,288.27751,-17.24911,523.23574,6.13808,-1312.18204,-0.17964,-0.09459,-1312.19286,-0.17927,-0.09403,1949.353374116,-1292.38979,-0.17633,-0.11958
24963,25124,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,GQBMWBMIGCQZNT-UHFFFAOYSA-N,-3.489,332.02949,-42.20273,580.01621,6.60406,-1480.76527,-0.19132,-0.13106,-1480.80041,-0.19043,-0.13163,2584.024302373,-1669.15248,-0.20592,-0.12919
24964,25125,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,GQBWBRABXKMPFD-UHFFFAOYSA-N,-3.772,270.61646,-15.62375,490.01285,5.86542,-1014.72637,-0.1748,-0.08823,-1014.73599,-0.17861,-0.09098,1550.873292334,-3409.25797,-0.22947,-0.15236
24965,25126,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,GQHYHOKXBFRZBN-UHFFFAOYSA-N,-3.373,287.88319,-17.16164,522.94564,6.1357,-1312.18542,-0.18039,-0.09511,-1312.19656,-0.18032,-0.09507,1961.343423524,-1411.32606,-0.18718,-0.10337
24966,25127,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,GSUVEVKROQYRQR-UHFFFAOYSA-N,-3.43,288.39268,-44.63558,521.87856,6.12694,-1291.35116,-0.15329,-0.06995,-1291.39492,-0.16365,-0.07886,2102.770857072,-1216.19072,-0.16489,-0.07946
24967,25128,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,GTIXXRHSXUSKBX-UHFFFAOYSA-N,-4.497,290.95825,-33.15151,518.70513,6.10089,-1081.4763,-0.14955,-0.07429,-1081.5062,-0.15844,-0.08219,1827.838305231,-1141.0379,-0.16277,-0.07791
24968,25129,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,GUQBDMGZAVNVOW-UHFFFAOYSA-N,-3.698,397.59339,-66.69345,663.04129,7.28543,-2045.93313,-0.22718,-0.16503,-2045.99205,-0.21103,-0.15475,4124.695926248,-1113.88173,-0.17984,-0.09428
24969,25130,Fc1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,GWTBJFDIOGPKOP-UHFFFAOYSA-N,-5.643,299.66037,-38.32156,534.42939,6.22994,-1136.7847,-0.14043,-0.05739,-1136.82064,-0.15206,-0.06919,1952.748204974,-2162.41608,-0.20467,-0.12184
24970,25131,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,GWUUBWUZUSXUJK-UHFFFAOYSA-N,-1.124,283.39113,-40.89115,511.15459,6.03893,-1216.19287,-0.16008,-0.07471,-1216.23213,-0.16657,-0.0822,1976.501610954,-1213.02561,-0.18148,-0.09393
24971,25132,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,GXGLVBLPGQVOBH-UHFFFAOYSA-N,-1.595,267.88219,-21.14432,486.19427,5.83408,-990.73354,-0.17027,-0.08374,-990.7494,-0.17411,-0.08694,1552.533074225,-1291.35143,-0.16335,-0.07829
24972,25133,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,GXJFRHVDBVUBCU-UHFFFAOYSA-N,-1.09,318.49318,-47.19077,561.48545,6.45198,-1247.37879,-0.14025,-0.05913,-1247.42433,-0.15214,-0.07007,2244.04245521,-2785.83021,-0.22071,-0.14043
24973,25134,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,GXMQCJHBIUOTPK-UHFFFAOYSA-N,-3.896,292.47519,-47.38521,526.3777,6.16386,-1366.50893,-0.15364,-0.06864,-1366.55553,-0.16158,-0.07688,2264.825106843,-1480.77329,-0.18853,-0.11963
24974,25135,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GXVVPITVONJRQT-UHFFFAOYSA-N,-1.614,374.64847,-30.07035,649.9434,7.17794,-2785.84839,-0.20984,-0.14391,-2785.8747,-0.1976,-0.13,3957.443696156,-1192.07921,-0.13684,-0.05799
24975,25136,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GYDWUUVULYYLRA-UHFFFAOYSA-N,-0.971,282.1483,-29.59334,506.27241,5.99886,-1026.17266,-0.14284,-0.07268,-1026.1956,-0.15021,-0.08085,1692.547139263,-3409.24689,-0.22011,-0.15983
24976,25137,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,GYOMTVWTDMWVAQ-UHFFFAOYSA-N,-5.496,293.3451,-38.5808,525.6417,6.15782,-1081.47586,-0.15837,-0.0725,-1081.51199,-0.17041,-0.08293,1800.305325781,-1411.32576,-0.18484,-0.10133
24977,25138,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,GYQAVUYCACXJCW-UHFFFAOYSA-N,-3.496,287.53676,-17.12341,522.46827,6.13178,-1312.18442,-0.18046,-0.09689,-1312.19561,-0.17995,-0.096,1949.958760793,-1857.56147,-0.1927,-0.13442
24978,25139,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,HAGJIROHXSAPKI-UHFFFAOYSA-N,-3.24,280.1358,-37.76351,507.19567,6.00644,-1141.04107,-0.1577,-0.07578,-1141.0764,-0.16601,-0.08243,1790.003310163,-1669.16906,-0.1913,-0.14571
24979,25140,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,HAWXWPWCXDXRHZ-UHFFFAOYSA-N,-3.606,314.50202,-46.61201,552.33222,6.37686,-1192.07683,-0.14605,-0.0627,-1192.12431,-0.15999,-0.07602,2094.370542785,-1081.47973,-0.15423,-0.07204
24980,25141,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,HBYYGIJRYODJCJ-UHFFFAOYSA-N,-3.796,287.46576,-16.85631,520.80264,6.11811,-1312.1786,-0.18254,-0.09788,-1312.18949,-0.18226,-0.09768,1969.84662495,-2162.40992,-0.20651,-0.12624
24981,25142,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,HCHYMKBISAAXNG-UHFFFAOYSA-N,-3.431,287.88077,-17.26117,522.14177,6.1291,-1312.17413,-0.18172,-0.09736,-1312.18518,-0.18134,-0.09658,1959.002006688,-1192.07853,-0.14149,-0.06074
24982,25143,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,HCYZARINYOYABF-UHFFFAOYSA-N,-3.627,307.51707,-40.67221,545.69156,6.32237,-1192.08337,-0.14493,-0.06093,-1192.12257,-0.15609,-0.07174,2098.088872273,-1136.7687,-0.13413,-0.05828
24983,25144,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,HERPCLYQNPNMHI-UHFFFAOYSA-N,-3.351,278.70023,-33.99273,503.32937,5.97471,-1141.04467,-0.16333,-0.07865,-1141.07564,-0.1688,-0.08323,1808.176754251,-1081.47133,-0.14057,-0.06484
24984,25145,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4,HEVYQVFRDHYKBP-UHFFFAOYSA-N,-5.124,306.61556,-16.20493,551.97096,6.3739,-1609.61382,-0.1907,-0.10645,-1609.62354,-0.18473,-0.10079,2409.245932243,-1103.97407,-0.1731,-0.10281
24985,25146,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HFIWREKAJCAVJX-UHFFFAOYSA-N,-3.327,286.81333,-41.89914,519.54632,6.1078,-1291.35632,-0.15664,-0.0739,-1291.39658,-0.16594,-0.08195,2105.124539871,-1141.04131,-0.15784,-0.07518
24986,25147,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,HGLGLPBSDQCHHI-UHFFFAOYSA-N,-1.107,291.58474,-31.02707,519.47353,6.1072,-1081.4785,-0.14765,-0.06876,-1081.50629,-0.15586,-0.07755,1827.722772215,-1141.04336,-0.1595,-0.07477
24987,25148,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4,HHNWDAIPNQWLTQ-UHFFFAOYSA-N,-3.79,281.28759,-16.765,510.99631,6.03763,-1213.02837,-0.17746,-0.09219,-1213.03887,-0.17902,-0.09365,1818.741682713,-1538.99569,-0.19343,-0.10829
24988,25149,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,HHWVISDMHHCAJX-UHFFFAOYSA-N,-1.085,285.57203,-42.04946,513.76821,6.06038,-1216.19461,-0.1564,-0.07242,-1216.23497,-0.16598,-0.08068,1943.74821696,-1081.47711,-0.15108,-0.06717
24989,25150,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,HIHHQBCQAXEPRG-UHFFFAOYSA-N,-1.547,294.43785,-17.32324,529.03647,6.18568,-1411.32673,-0.18706,-0.10177,-1411.33813,-0.18492,-0.09992,2120.34754474,-1292.37402,-0.18529,-0.10086
24990,25151,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,HJBVXHDLUDRRSI-UHFFFAOYSA-N,-2.584,326.16996,-52.90723,573.70417,6.55226,-1302.67728,-0.13746,-0.05669,-1302.73065,-0.15101,-0.06941,2410.44700391,-1113.87743,-0.17496,-0.09018
24991,25152,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,HJMRXORLYDJFGK-UHFFFAOYSA-N,-3.23,274.42453,-29.01913,498.57929,5.93573,-1065.88611,-0.16298,-0.07991,-1065.9114,-0.17027,-0.08567,1666.291257724,-3409.2601,-0.21549,-0.14841
24992,25153,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,HLXKBQNHZDXMMX-UHFFFAOYSA-N,-3.885,290.73408,-15.96141,522.4635,6.13174,-1312.17785,-0.18374,-0.09824,-1312.18756,-0.18073,-0.09486,1941.644831795,-2785.84181,-0.21901,-0.13896
24993,25154,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,HPIVNZYEEWKSGJ-UHFFFAOYSA-N,-5.729,288.25121,-17.23377,520.36713,6.11453,-1312.17497,-0.18445,-0.09935,-1312.18603,-0.18394,-0.09885,1970.168287566,-2785.84806,-0.2045,-0.14069
24994,25155,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,HQBJQIPLZNGSAL-UHFFFAOYSA-N,-4.524,279.10953,-41.76224,508.4106,6.01641,-1141.03584,-0.16296,-0.07914,-1141.07606,-0.17072,-0.08647,1801.271732855,-4656.03743,-0.24113,-0.17224
24995,25156,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,HRPTVOYOQMWXNP-UHFFFAOYSA-N,-3.564,294.43315,-17.09442,529.4104,6.18875,-1411.32704,-0.18453,-0.09864,-1411.33804,-0.18275,-0.09708,2120.615088472,-3409.2532,-0.22464,-0.1571
24996,25157,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HTQHTQVDKWYFFP-UHFFFAOYSA-N,-1.638,283.31206,-40.82405,513.16662,6.05544,-1216.19249,-0.16491,-0.07963,-1216.2313,-0.17144,-0.08653,1976.511032656,-1192.08161,-0.14069,-0.05883
24997,25158,c1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,HVJNBVSJLYCKDP-UHFFFAOYSA-N,-5.614,291.03529,-16.23066,523.35068,6.13902,-1312.18467,-0.18666,-0.10165,-1312.19482,-0.18298,-0.09754,1933.564588868,-1857.55209,-0.20108,-0.15364
24998,25159,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,HWXMSMAKMWCAIG-UHFFFAOYSA-N,-3.652,284.59061,-16.19892,513.45519,6.05781,-1213.03643,-0.18217,-0.09666,-1213.04644,-0.18099,-0.09487,1798.23501036,-1312.17791,-0.18261,-0.09973
24999,25160,c1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,HXCDJUNZUNHNEC-UHFFFAOYSA-N,-3.8,281.32412,-16.86672,511.79137,6.04415,-1213.02426,-0.17687,-0.09218,-1213.03494,-0.17902,-0.09398,1825.206527477,-4032.65209,-0.2229,-0.15327
25000,25161,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4,HZCWEGYZQGOULX-UHFFFAOYSA-N,-4.991,352.38146,-50.7483,604.3473,6.80374,-1669.15496,-0.20422,-0.14105,-1669.19739,-0.19823,-0.14106,3117.804438554,-1292.37225,-0.17649,-0.10793
25001,25162,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,HZJSWONTUDPIFB-UHFFFAOYSA-N,-2.7,282.34787,-38.38589,509.87372,6.02842,-1216.19694,-0.16398,-0.07816,-1216.23328,-0.1692,-0.08339,1965.777466455,-1312.18198,-0.17965,-0.09461
25002,25163,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4,IBMUIRQTTWOGMB-UHFFFAOYSA-N,-5.288,290.55613,-17.25899,525.27546,6.15482,-1312.18294,-0.18402,-0.10043,-1312.19429,-0.18006,-0.09588,1920.457326939,-1480.76534,-0.19144,-0.13104
25003,25164,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,IBVWPLQFLSMFGA-UHFFFAOYSA-N,-3.591,300.75662,-40.01718,531.25118,6.20386,-1136.77742,-0.1452,-0.06345,-1136.81594,-0.15602,-0.07366,1970.660924593,-1014.72632,-0.17478,-0.08821
25004,25165,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,IDKCWOUKKUHDJN-UHFFFAOYSA-N,-2.609,458.21477,-41.38913,775.16618,8.20561,-4032.68373,-0.22658,-0.1663,-4032.7221,-0.2059,-0.14699,6012.505992111,-1312.18531,-0.18035,-0.09512
25005,25166,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,IGKGEDNMQBXKJD-UHFFFAOYSA-N,-3.644,288.67863,-46.88293,521.11983,6.12071,-1291.34949,-0.15654,-0.07438,-1291.39574,-0.16647,-0.08381,2096.976383892,-1291.35115,-0.1533,-0.06998
25006,25167,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,IJVMRRKERCBSBH-UHFFFAOYSA-N,-3.334,379.88064,-31.51666,651.72666,7.19257,-2785.84458,-0.20476,-0.13957,-2785.87218,-0.19417,-0.12738,3940.163056079,-1081.47636,-0.14953,-0.0743
25007,25168,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,IKWGDZCBBANYMJ-UHFFFAOYSA-N,-1.524,283.40429,-43.27129,514.01065,6.06237,-1216.19448,-0.16279,-0.07908,-1216.23643,-0.17194,-0.08707,1955.572408699,-2045.93214,-0.22726,-0.1651
25008,25169,c1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,ILNZQBIZQPSYLA-UHFFFAOYSA-N,-5.485,309.51005,-45.07855,546.70181,6.33066,-1192.08113,-0.13892,-0.05674,-1192.12568,-0.15185,-0.06873,2106.680586273,-1136.78475,-0.14043,-0.0574
25009,25170,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ILRNDGUXYASGJC-UHFFFAOYSA-N,-3.288,359.06414,-55.68368,621.52195,6.94469,-1669.15113,-0.1917,-0.12316,-1669.19955,-0.19136,-0.1243,3038.371888972,-1216.19288,-0.16009,-0.07473
25010,25171,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,INRPBSJDSBOFLL-UHFFFAOYSA-N,-3.555,332.72602,-42.52657,575.58639,6.56771,-1480.76477,-0.19436,-0.12803,-1480.7993,-0.19123,-0.13148,2646.867652607,-990.73354,-0.17025,-0.08373
25011,25172,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,IOKUPLBEMREOOK-UHFFFAOYSA-N,-3.338,288.98881,-49.45274,520.91276,6.11901,-1291.34678,-0.15958,-0.07482,-1291.39611,-0.16669,-0.0829,2110.334783537,-1247.37827,-0.14024,-0.05915
25012,25173,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,ISZPGCIKSNQSPI-UHFFFAOYSA-N,-2.558,301.55357,-40.1173,540.64705,6.28097,-1136.77949,-0.14238,-0.06259,-1136.81816,-0.15472,-0.07392,1921.820186138,-1366.50894,-0.15367,-0.06869
25013,25174,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,IUMJLUHFDLXNNY-UHFFFAOYSA-N,-3.332,356.07154,-52.15319,627.69702,6.99537,-1669.18155,-0.20281,-0.14434,-1669.2253,-0.19692,-0.1382,3008.91909105,-2785.84853,-0.20983,-0.14391
25014,25175,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,IUUYTIHLSVQDFG-UHFFFAOYSA-N,-3.249,282.55406,-28.10355,510.78174,6.03587,-1026.17788,-0.15497,-0.07332,-1026.20233,-0.16362,-0.0817,1664.368654246,-1026.17265,-0.14283,-0.07268
25015,25176,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,IVDOPIBPMOGKQY-UHFFFAOYSA-N,-3.394,283.10118,-41.41815,517.35105,6.08978,-1216.1974,-0.15472,-0.07378,-1216.23747,-0.16649,-0.08403,1943.240480386,-1081.47595,-0.15837,-0.07252
25016,25177,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4,IVKZRFDFKGWJKI-UHFFFAOYSA-N,-4.51,291.23075,-15.33202,520.14657,6.11272,-1312.18013,-0.1864,-0.09965,-1312.18916,-0.18369,-0.09657,1950.776076163,-1312.18434,-0.18049,-0.09691
25017,25178,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,IWHPPZQEHZOLDA-UHFFFAOYSA-N,-3.874,397.52248,-66.38161,679.41,7.41976,-2045.93988,-0.19531,-0.13716,-2045.9984,-0.19416,-0.13541,4058.355002686,-1141.04107,-0.15768,-0.07579
25018,25179,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,IYFAUWKQCMMHRF-UHFFFAOYSA-N,-3.823,359.59599,-54.242,624.63587,6.97025,-1669.16134,-0.19741,-0.12548,-1669.20781,-0.19346,-0.12409,2986.655528399,-1192.07688,-0.14605,-0.06271
25019,25180,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,IZDAKHVOLPQLQI-UHFFFAOYSA-N,-3.326,273.19889,-26.43646,494.8436,5.90507,-1065.88746,-0.17095,-0.0844,-1065.90913,-0.17445,-0.08757,1682.614222932,-1312.17853,-0.18253,-0.09787
25020,25181,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,JAPGKDDLGCSPKC-UHFFFAOYSA-N,-3.234,349.99456,-47.96039,606.89409,6.82464,-1669.16798,-0.19719,-0.15052,-1669.20833,-0.19227,-0.14135,3081.818479815,-1312.17405,-0.18177,-0.09738
25021,25182,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)C(=O)O,JDUYCUUFKTWQAK-UHFFFAOYSA-N,-4.451,276.69705,-35.39163,504.12181,5.98121,-1141.04611,-0.15693,-0.07349,-1141.07921,-0.16572,-0.08113,1822.150233118,-1192.08346,-0.14492,-0.06093
25022,25183,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,JEHUHAYNMVJLHH-UHFFFAOYSA-N,-4.839,309.98487,-44.64188,548.69911,6.34705,-1192.0808,-0.13613,-0.05335,-1192.12444,-0.14899,-0.06598,2095.019049807,-1141.04467,-0.16331,-0.07865
25023,25184,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JFHLGPNJIKWSGO-UHFFFAOYSA-N,-1.607,289.63512,-31.2627,518.89077,6.10242,-1081.48368,-0.14958,-0.06605,-1081.51083,-0.15888,-0.07534,1822.368411501,-1609.61365,-0.19072,-0.10647
25024,25185,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,JFNGPUOMTPRKSP-UHFFFAOYSA-N,-2.608,291.10145,-33.88836,522.83328,6.13477,-1081.48155,-0.14581,-0.06414,-1081.5116,-0.15611,-0.07404,1805.652857146,-1291.35633,-0.15662,-0.07389
25025,25186,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,JGZYVZMBCXJDQE-UHFFFAOYSA-N,-2.563,280.995,-17.14247,510.62672,6.0346,-1213.03094,-0.17787,-0.09281,-1213.04237,-0.18001,-0.09457,1830.698387077,-1081.47853,-0.14763,-0.06875
25026,25187,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JHWFPQIJROSWCV-UHFFFAOYSA-N,-1.0,387.41631,-63.08848,656.0741,7.22825,-1857.56509,-0.19347,-0.13649,-1857.6194,-0.19326,-0.13556,3553.985617528,-1213.02831,-0.17744,-0.09218
25027,25188,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,JIFBCUOKCVRMIL-UHFFFAOYSA-N,-1.648,474.14841,-48.91399,768.64372,8.15209,-4032.67097,-0.22425,-0.16392,-4032.71727,-0.20408,-0.14553,6089.847268175,-1216.19457,-0.15641,-0.07243
25028,25189,Nc1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,JKEPHPRYUFFQER-UHFFFAOYSA-N,-3.196,334.72812,-42.79982,591.18532,6.69572,-1480.78328,-0.18188,-0.13613,-1480.81705,-0.18453,-0.13663,2584.577386087,-1411.32665,-0.18707,-0.10178
25029,25190,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JKJTTWHVAPHXHL-UHFFFAOYSA-N,-3.321,414.91968,-38.54385,698.88706,7.57961,-3409.24258,-0.22083,-0.15212,-3409.27869,-0.20335,-0.1374,5081.877658661,-1302.67716,-0.1375,-0.05673
25030,25191,c1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,JKRPDQMFYLPQNT-UHFFFAOYSA-N,-5.667,287.69348,-16.31213,521.01379,6.11984,-1312.17633,-0.18198,-0.09702,-1312.18619,-0.18117,-0.09668,1958.244713339,-1065.88609,-0.16296,-0.07991
25031,25192,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JLXKYYCGVDRFKS-UHFFFAOYSA-N,-1.091,402.9453,-36.42901,663.99951,7.29329,-3409.21865,-0.21767,-0.15185,-3409.25288,-0.20292,-0.14426,5301.058633193,-1312.17779,-0.18377,-0.09827
25032,25193,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4,JNBMYADARGFMLJ-UHFFFAOYSA-N,-4.279,383.47681,-57.05016,645.46066,7.14115,-1857.56559,-0.18893,-0.1478,-1857.61371,-0.19066,-0.14719,3551.062536968,-1312.17489,-0.18445,-0.09936
25033,25194,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,JOVLSVPBADDTIP-UHFFFAOYSA-N,-5.591,420.52666,-40.07009,703.71387,7.61922,-3409.26095,-0.22152,-0.15336,-3409.29855,-0.2026,-0.1351,4970.421422522,-1141.03584,-0.16294,-0.07913
25034,25195,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)C(=O)O,JOXNKROJOLPPGN-UHFFFAOYSA-N,-3.768,328.61047,-37.5961,583.05445,6.629,-1480.77983,-0.18123,-0.13794,-1480.80942,-0.18456,-0.13518,2568.077293535,-1411.32699,-0.18453,-0.09865
25035,25196,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4,JRXNRONXEQRILG-UHFFFAOYSA-N,-4.682,284.14457,-44.75017,514.5796,6.06704,-1216.19014,-0.16415,-0.0802,-1216.23399,-0.17053,-0.08583,1955.596586206,-1216.19246,-0.16491,-0.07963
25036,25197,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,JTUTVXIMKULQDK-UHFFFAOYSA-N,-5.513,349.83035,-37.88995,616.26781,6.90157,-2162.41286,-0.20667,-0.12632,-2162.44907,-0.19503,-0.12018,2965.175299912,-1312.18459,-0.18667,-0.10168
25037,25198,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,JWXHUALZCCOOEL-UHFFFAOYSA-N,-3.606,308.59681,-42.65508,547.72066,6.33902,-1192.08449,-0.13714,-0.0532,-1192.12694,-0.1496,-0.06533,2093.87328951,-1213.03639,-0.18217,-0.09667
25038,25199,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,JWXSZVKYQAASPW-UHFFFAOYSA-N,-3.383,298.58329,-34.78319,531.32336,6.20445,-1136.78366,-0.14998,-0.06659,-1136.81672,-0.16024,-0.07637,1956.517653037,-1213.02425,-0.17685,-0.09218
25039,25200,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,JXKPHJKPVSYPFR-UHFFFAOYSA-N,-3.052,382.49491,-62.22414,667.12813,7.31897,-1857.55733,-0.19338,-0.13713,-1857.61172,-0.19377,-0.1365,3513.216964912,-1669.15514,-0.20422,-0.14109
25040,25201,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,JXLJKRGMTLNUFZ-UHFFFAOYSA-N,-3.346,287.79176,-17.42169,524.79706,6.15089,-1312.18103,-0.18219,-0.09933,-1312.19223,-0.18083,-0.09789,1937.349489421,-1216.19694,-0.16399,-0.07816
25041,25202,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,JYIHLRQOUHHXBD-UHFFFAOYSA-N,-3.564,292.74642,-50.476,528.17772,6.17863,-1366.50306,-0.16226,-0.08101,-1366.55259,-0.16945,-0.08592,2274.162783096,-1312.18285,-0.18399,-0.10043
25042,25203,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,KAQLDIFAGONHAA-UHFFFAOYSA-N,-4.077,277.60521,-17.06526,505.22906,5.9903,-1113.88621,-0.17777,-0.09346,-1113.89737,-0.17824,-0.09296,1653.960864615,-1136.77749,-0.14519,-0.06344
25043,25204,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,KBGPGBWHZNXRRC-UHFFFAOYSA-N,-3.337,284.14138,-38.77424,512.2008,6.04751,-1216.19962,-0.16446,-0.07974,-1216.23587,-0.16979,-0.08436,1946.432059561,-4032.6833,-0.22661,-0.16625
25044,25205,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,KBVWQBARPAARPS-UHFFFAOYSA-N,-3.268,313.61324,-44.98099,548.97348,6.3493,-1192.07709,-0.14201,-0.06017,-1192.12229,-0.15477,-0.07272,2099.556212364,-1291.34945,-0.15652,-0.07436
25045,25206,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,KCDLIIVOTRTXHC-UHFFFAOYSA-N,-2.591,292.32055,-35.27237,522.13035,6.129,-1081.47691,-0.15289,-0.07038,-1081.50996,-0.16291,-0.08023,1805.151333263,-2785.84399,-0.20483,-0.13955
25046,25207,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,KCOOJUPDDZBIMD-UHFFFAOYSA-N,-3.791,267.80828,-25.04691,488.65073,5.85424,-990.72589,-0.16921,-0.08459,-990.74697,-0.17508,-0.08929,1551.381840122,-1216.19448,-0.16277,-0.07908
25047,25208,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,KDFYINYBZSZDAL-UHFFFAOYSA-N,-3.245,348.83677,-37.07414,601.90103,6.78367,-2162.41086,-0.20755,-0.12437,-2162.44743,-0.19416,-0.11339,2991.947391565,-1192.08121,-0.1389,-0.05672
25048,25209,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,KDVIRQDZVVPICP-UHFFFAOYSA-N,-5.591,450.32599,-49.01196,736.2437,7.88619,-4032.63525,-0.22993,-0.16218,-4032.68383,-0.20979,-0.14894,6234.854669074,-1669.15143,-0.19173,-0.12322
25049,25210,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,KGBVVFVINPZFDN-UHFFFAOYSA-N,-3.821,334.68154,-41.47879,596.08064,6.7359,-1480.78986,-0.18693,-0.13088,-1480.8227,-0.18923,-0.13121,2542.778966728,-1480.76481,-0.19431,-0.12805
25050,25211,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,KGLJMFJHCBCRIV-UHFFFAOYSA-N,-3.333,279.09922,-41.51217,508.01362,6.01315,-1141.03506,-0.16858,-0.08359,-1141.0752,-0.17535,-0.09028,1800.992580583,-1291.3468,-0.15958,-0.07484
25051,25212,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,KHFBNWQMRTZYPV-UHFFFAOYSA-N,-5.358,377.53135,-33.87391,652.60058,7.19975,-2785.83979,-0.21326,-0.14186,-2785.8704,-0.19836,-0.1288,4001.826829163,-1136.77959,-0.14239,-0.0626
25052,25213,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,KHGZMJTWDFEOIA-UHFFFAOYSA-N,-5.508,281.70461,-17.45891,512.7943,6.05239,-1213.03307,-0.18016,-0.09576,-1213.04452,-0.18123,-0.09685,1812.98215233,-1669.18191,-0.20279,-0.14435
25053,25214,c1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,KIQUODJIKFRSFM-UHFFFAOYSA-N,-3.325,521.59546,-51.10977,847.11999,8.79612,-5279.46766,-0.24556,-0.18536,-5279.51814,-0.21874,-0.16136,8882.640371225,-1026.17792,-0.15494,-0.07332
25054,25215,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,KKMSGJUSGCOXFN-UHFFFAOYSA-N,-3.909,410.07439,-36.84072,695.47194,7.55158,-3409.25987,-0.22219,-0.15563,-3409.29427,-0.2022,-0.13599,4954.584765819,-1216.19737,-0.1547,-0.07377
25055,25216,c1c(F)c(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,KKTHOIBWNOKEFC-UHFFFAOYSA-N,-5.84,288.15577,-17.48132,524.12633,6.14538,-1312.18182,-0.18215,-0.09773,-1312.19302,-0.18114,-0.09705,1948.718398201,-1312.18006,-0.18641,-0.09967
25056,25217,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(O)c4O,KKWDHTYYTSKGPU-UHFFFAOYSA-N,-3.622,420.03493,-38.81819,696.03324,7.55619,-3409.23796,-0.21214,-0.14512,-3409.27333,-0.20137,-0.1361,5040.546227372,-2045.94076,-0.1953,-0.13711
25057,25218,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,KLBCDKWHVREROP-UHFFFAOYSA-N,-3.382,283.06517,-39.74736,512.83378,6.05271,-1216.19595,-0.15725,-0.07551,-1216.23382,-0.16707,-0.08347,1959.951017343,-1669.16168,-0.19743,-0.1255
25058,25219,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,KMMVWRQRYUIDAR-UHFFFAOYSA-N,-5.289,280.55682,-17.05797,510.12651,6.03049,-1213.03034,-0.17803,-0.09415,-1213.04175,-0.17971,-0.09551,1819.940653915,-1065.88747,-0.17094,-0.08441
25059,25220,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,KMXWCBOGGBWEJK-UHFFFAOYSA-N,-3.623,421.25916,-41.25788,700.49352,7.59279,-3409.24288,-0.21657,-0.14962,-3409.281,-0.20189,-0.13735,4928.918509839,-1669.16826,-0.1972,-0.15059
25060,25221,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,KPNUAORQZQXGHQ-UHFFFAOYSA-N,-5.449,494.88389,-57.57972,804.60156,8.44718,-4656.04859,-0.23616,-0.16552,-4656.10653,-0.21467,-0.15036,7451.459493536,-1141.04613,-0.15692,-0.07348
25061,25222,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,KQPMUCRYEIMYPP-UHFFFAOYSA-N,-3.265,287.42602,-45.78811,519.94663,6.11108,-1291.34796,-0.16229,-0.08055,-1291.39219,-0.16922,-0.08546,2128.774825226,-1192.08083,-0.13613,-0.05336
25062,25223,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,KRGXXUXVSSALRM-UHFFFAOYSA-N,-4.078,308.03796,-40.77526,543.23464,6.3022,-1192.0801,-0.14367,-0.0599,-1192.11683,-0.15349,-0.06988,2122.934521556,-1081.48373,-0.14963,-0.06604
25063,25224,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,KSDLXBWBEYHCCV-UHFFFAOYSA-N,-5.579,401.06112,-71.05495,676.23344,7.3937,-2045.93167,-0.196,-0.14484,-2045.99436,-0.19616,-0.14518,4148.50051644,-1081.48158,-0.1458,-0.06414
25064,25225,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,KSGCEOANAOVOCI-UHFFFAOYSA-N,-5.357,352.03364,-49.61768,601.54627,6.78075,-1669.15484,-0.20421,-0.14339,-1669.19683,-0.19764,-0.14,3102.082126831,-1213.03088,-0.17787,-0.09283
25065,25226,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,KTPLIBHELQEFSR-UHFFFAOYSA-N,-3.825,283.16314,-32.73258,505.05306,5.98885,-1026.17347,-0.16137,-0.07111,-1026.20044,-0.17088,-0.07962,1691.492228154,-1857.56518,-0.19341,-0.13656
25066,25227,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,KURBYEKQKKOHFE-UHFFFAOYSA-N,-5.449,282.2798,-28.73458,509.28491,6.02358,-1026.18063,-0.14786,-0.06623,-1026.20542,-0.15725,-0.07526,1673.151260917,-4032.67065,-0.22424,-0.16386
25067,25228,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,KWNIFANISVGZGK-UHFFFAOYSA-N,-3.576,281.8904,-39.67042,509.33973,6.02403,-1216.19657,-0.16025,-0.08015,-1216.234,-0.16925,-0.0855,1973.627085757,-1480.78337,-0.18192,-0.13614
25068,25229,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,KWQCKJQNPDONIE-UHFFFAOYSA-N,-5.501,281.18308,-16.98367,513.97941,6.06211,-1213.03342,-0.17751,-0.09386,-1213.04417,-0.17856,-0.09492,1803.162034349,-3409.24244,-0.22082,-0.15216
25069,25230,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,KXYFSYFRXDDSHG-UHFFFAOYSA-N,-5.246,369.65234,-58.6798,640.14177,7.0975,-1857.54939,-0.20238,-0.15487,-1857.60125,-0.19704,-0.14317,3547.394743231,-1312.17631,-0.18199,-0.09702
25070,25231,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,KXZGEVLOKOBNOC-UHFFFAOYSA-N,-5.278,381.8041,-33.87145,640.75195,7.10251,-2785.83527,-0.20439,-0.13454,-2785.86523,-0.19545,-0.12642,3952.083618784,-3409.21858,-0.21772,-0.15189
25071,25232,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,KYACDCPPDFECAR-UHFFFAOYSA-N,-3.398,354.66992,-48.84243,599.08526,6.76056,-1669.15384,-0.1976,-0.14075,-1669.19449,-0.19568,-0.13907,3075.602830278,-1857.56575,-0.18903,-0.1477
25072,25233,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,LANMPYYLAAXQPN-UHFFFAOYSA-N,-3.648,424.2865,-45.03932,733.0072,7.85963,-3409.25195,-0.22392,-0.15543,-3409.29553,-0.20437,-0.141,4933.568711501,-3409.26087,-0.22151,-0.15336
25073,25234,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,LCFHHWDVILTNDC-UHFFFAOYSA-N,-5.571,292.03346,-37.09908,521.17262,6.12114,-1081.47947,-0.14493,-0.0596,-1081.51267,-0.15594,-0.07089,1819.300019805,-1480.7799,-0.18121,-0.13797
25074,25235,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,LCQQXVQMLDIKMH-UHFFFAOYSA-N,-3.497,309.62472,-41.90354,548.31279,6.34388,-1192.07729,-0.14222,-0.06134,-1192.11738,-0.15322,-0.07151,2103.420306182,-1216.19015,-0.16415,-0.0802
25075,25236,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,LETGQMJYDDJLKG-UHFFFAOYSA-N,-1.085,291.23165,-32.48772,522.59846,6.13285,-1081.48079,-0.14828,-0.06667,-1081.51138,-0.15864,-0.07627,1804.493396685,-2162.41297,-0.20664,-0.12632
25076,25237,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,LFSTUHZHWWXTJE-UHFFFAOYSA-N,-3.59,283.61054,-42.455,512.64204,6.05114,-1216.19343,-0.15792,-0.07508,-1216.23485,-0.16605,-0.0842,1956.861347656,-1192.08456,-0.13714,-0.0532
25077,25238,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,LGHPXEDDZDKBJA-UHFFFAOYSA-N,-2.593,287.93286,-17.14702,523.87584,6.14333,-1312.19043,-0.17806,-0.09359,-1312.20147,-0.1779,-0.09308,1945.422151506,-1136.78375,-0.14998,-0.0666
25078,25239,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,LHXSTACDTGJAIQ-UHFFFAOYSA-N,-3.679,278.62857,-37.56623,505.50336,5.99255,-1141.03758,-0.16227,-0.07832,-1141.07332,-0.16983,-0.08546,1807.707311075,-1857.55738,-0.19333,-0.13725
25079,25240,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,LLCGNRBQEOOYRT-UHFFFAOYSA-N,-3.203,354.71502,-40.58807,613.31525,6.87734,-2162.40969,-0.20117,-0.12047,-2162.44926,-0.19128,-0.11259,2913.040739681,-1312.18097,-0.18221,-0.09936
25080,25241,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,LLHXJEDXDZXQOA-UHFFFAOYSA-N,-3.452,386.9885,-43.92267,653.06978,7.2036,-2785.83106,-0.21624,-0.14104,-2785.87417,-0.19909,-0.1274,3971.629745299,-1366.50305,-0.16228,-0.08103
25081,25242,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,LLORSPADEZAWQH-UHFFFAOYSA-N,-3.697,382.4423,-63.89644,642.86048,7.11981,-1857.55534,-0.18958,-0.14199,-1857.61143,-0.18981,-0.13931,3585.766537024,-1113.8862,-0.17778,-0.09346
25082,25243,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,LMSPNCLQBRGANU-UHFFFAOYSA-N,-3.587,380.50501,-63.24028,640.68578,7.10196,-1857.54386,-0.18951,-0.1371,-1857.59896,-0.1916,-0.13845,3659.572030184,-1216.19966,-0.16446,-0.07974
25083,25244,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,LMWGJEZCDMUROA-UHFFFAOYSA-N,-3.244,335.36295,-53.589,582.34616,6.62318,-1357.97777,-0.13863,-0.05429,-1358.02984,-0.14997,-0.06528,2581.090447231,-1192.07711,-0.14192,-0.06008
25084,25245,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,LNLMBMWOVOMJHH-UHFFFAOYSA-N,-3.381,334.78044,-42.47627,590.38066,6.68912,-1480.78518,-0.18425,-0.12703,-1480.81897,-0.18701,-0.1278,2597.056043152,-1081.47699,-0.15289,-0.07038
25085,25246,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,LOCLWGCPOFSUMT-UHFFFAOYSA-N,-3.63,386.82677,-62.55089,652.01236,7.19492,-1857.55466,-0.19293,-0.13752,-1857.60893,-0.19398,-0.13791,3586.260537155,-990.72587,-0.16922,-0.0846
25086,25247,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,LOZPRJAEZVRWQU-UHFFFAOYSA-N,-3.716,318.15962,-50.13644,563.28399,6.46674,-1247.37725,-0.1434,-0.06115,-1247.42772,-0.15716,-0.07403,2258.698766056,-2162.41092,-0.20755,-0.12436
25087,25248,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,LPDJTVVRAHKTQB-UHFFFAOYSA-N,-5.588,395.49778,-48.35608,672.96574,7.36688,-2785.82685,-0.22153,-0.13949,-2785.8759,-0.20231,-0.12677,3844.357494875,-4032.63513,-0.22991,-0.16219
25088,25249,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,LQRUAHNEXYOZCP-UHFFFAOYSA-N,-3.067,395.65633,-68.93586,675.21046,7.3853,-2045.94077,-0.20646,-0.16349,-2046.0018,-0.19973,-0.15293,4079.485463875,-1480.78989,-0.18695,-0.13092
25089,25250,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,LSNLCWZYLAGXOC-UHFFFAOYSA-N,-3.563,308.44682,-42.59758,543.92753,6.30789,-1192.07985,-0.14488,-0.06466,-1192.12111,-0.15635,-0.07515,2110.993401864,-1141.03507,-0.16862,-0.08361
25090,25251,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,LTHIIXFZAGQTCL-UHFFFAOYSA-N,-4.178,355.21332,-51.61925,618.98019,6.92383,-1669.17177,-0.19215,-0.14402,-1669.21487,-0.19055,-0.13977,3030.116115534,-2785.83986,-0.21326,-0.14187
25091,25252,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,LVXHXCUYQPBQDF-UHFFFAOYSA-N,-3.32,416.93532,-39.24606,708.27099,7.65662,-3409.24697,-0.21483,-0.15582,-3409.28272,-0.201,-0.14172,4913.395578276,-1213.03305,-0.18015,-0.09576
25092,25253,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,LWAITVXAMWIUNN-UHFFFAOYSA-N,-3.91,488.25708,-41.70286,781.49342,8.25754,-4656.06336,-0.23322,-0.1672,-4656.10138,-0.21446,-0.15039,7344.024105148,-5279.46736,-0.24554,-0.18536
25093,25254,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,LWBNIXSYHXAWEX-UHFFFAOYSA-N,-3.333,371.97994,-54.39313,646.29946,7.14803,-1857.55612,-0.19787,-0.13948,-1857.60221,-0.19485,-0.13592,3493.483462531,-3409.25945,-0.22211,-0.15554
25094,25255,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,LZOVVHSNSIXQQX-UHFFFAOYSA-N,-3.378,294.70175,-17.33244,533.42252,6.22168,-1411.32891,-0.1867,-0.10306,-1411.33975,-0.18345,-0.10012,2089.995293897,-1312.18172,-0.18216,-0.09773
25095,25256,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,MAOVRFBHROASBJ-UHFFFAOYSA-N,-3.391,389.07801,-39.89233,669.87404,7.3415,-2785.84272,-0.21341,-0.13652,-2785.88003,-0.19707,-0.1221,3753.54108021,-3409.23775,-0.21217,-0.14515
25096,25257,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,MBQZJDZGRSMTRW-UHFFFAOYSA-N,-5.109,288.23112,-17.26767,520.4686,6.11537,-1312.17677,-0.18198,-0.09609,-1312.1878,-0.1816,-0.09591,1966.139903174,-1216.19597,-0.15724,-0.07552
25097,25258,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,MCVMRKSGQFKWRY-UHFFFAOYSA-N,-3.334,294.78946,-17.31228,535.31615,6.23722,-1411.32877,-0.18679,-0.10257,-1411.33968,-0.18368,-0.09963,2091.563479325,-1213.03027,-0.17797,-0.09415
25098,25259,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,MDGOCFDUAJBMMK-UHFFFAOYSA-N,-1.107,297.68097,-14.8483,530.52203,6.19787,-1411.32768,-0.19092,-0.10461,-1411.33618,-0.18574,-0.09932,2092.906406483,-3409.24267,-0.21657,-0.14964
25099,25260,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,MEQPCEWGQXWKIU-UHFFFAOYSA-N,-3.85,328.70575,-37.54481,582.7571,6.62656,-1480.78,-0.18287,-0.13992,-1480.80979,-0.18644,-0.13701,2566.978585894,-4656.04844,-0.23621,-0.16553
25100,25261,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,MFXWGMXDDCLQCM-UHFFFAOYSA-N,-1.547,484.4961,-48.15117,779.66839,8.24256,-4656.05962,-0.24073,-0.17065,-4656.10783,-0.21533,-0.15202,7387.677495476,-1291.34795,-0.16229,-0.08055
25101,25262,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,MGUWWEREISODNH-UHFFFAOYSA-N,-5.508,313.08776,-34.79017,553.94186,6.39007,-1292.37382,-0.1805,-0.1082,-1292.4014,-0.18327,-0.11024,2155.07551407,-1192.08008,-0.14368,-0.0599
25102,25263,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,MIEMKEDZVMQZGW-UHFFFAOYSA-N,-1.512,313.07506,-15.74817,558.28798,6.42574,-1708.7545,-0.1949,-0.10996,-1708.76366,-0.18734,-0.10308,2581.813934527,-2045.93232,-0.19604,-0.14484
25103,25264,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,MKBKRNWJOVFDAE-UHFFFAOYSA-N,-3.334,342.32599,-27.36392,597.14828,6.74466,-2162.42471,-0.19942,-0.12207,-2162.44737,-0.18962,-0.11431,2969.270125078,-1669.15526,-0.20417,-0.14341
25104,25265,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MKINTQKUTNCTOX-UHFFFAOYSA-N,-1.623,292.15004,-36.76672,521.92004,6.12728,-1081.47264,-0.13979,-0.06876,-1081.5044,-0.1496,-0.07903,1816.60300377,-1026.17346,-0.16137,-0.07112
25105,25266,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,MKYLBFAWHXQEDB-UHFFFAOYSA-N,-3.767,306.99675,-16.20852,549.08127,6.35018,-1609.61449,-0.19069,-0.10509,-1609.62426,-0.18505,-0.10016,2422.443622643,-1026.18063,-0.14788,-0.06625
25106,25267,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,MMAHSJHTTMGMHX-UHFFFAOYSA-N,-3.679,292.36624,-47.28251,527.96072,6.17685,-1366.50893,-0.15841,-0.0741,-1366.55521,-0.16599,-0.08162,2262.024517563,-1216.19656,-0.16027,-0.08016
25107,25268,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,MMSSAADOIGVJHL-UHFFFAOYSA-N,-2.661,288.25716,-17.33209,522.98841,6.13605,-1312.18022,-0.17937,-0.0948,-1312.19114,-0.17918,-0.09449,1951.718446301,-1213.03334,-0.17752,-0.09388
25108,25269,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,MNNXVVZUJCVNIH-UHFFFAOYSA-N,-3.333,383.77169,-36.48986,656.01474,7.22776,-2785.83975,-0.20895,-0.13924,-2785.87249,-0.197,-0.12859,3855.459464045,-1857.54951,-0.20231,-0.15491
25109,25270,c1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,MOCVACFCBDQGGT-UHFFFAOYSA-N,-3.392,327.37266,-49.63055,570.19053,6.52342,-1302.67894,-0.13573,-0.05249,-1302.72764,-0.14727,-0.06393,2423.666792455,-2785.83529,-0.20438,-0.13453
25110,25271,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,MOHGRNIOVXVWFH-UHFFFAOYSA-N,-3.31,356.9886,-41.00469,625.89708,6.9806,-2162.4156,-0.19989,-0.11943,-2162.45428,-0.18979,-0.11016,2803.696211456,-1669.15431,-0.19765,-0.14072
25111,25272,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,MONVLONHVUMUOR-UHFFFAOYSA-N,-5.592,309.00299,-43.27702,549.73059,6.35551,-1192.08114,-0.14117,-0.05942,-1192.12333,-0.15334,-0.07073,2080.307230819,-3409.25176,-0.2239,-0.15551
25112,25273,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(O)c4O,MPDYUEWOKUCYMZ-UHFFFAOYSA-N,-3.195,288.24093,-17.43908,524.54636,6.14883,-1312.17999,-0.18467,-0.10114,-1312.19117,-0.18355,-0.10001,1951.575370398,-1081.47949,-0.14492,-0.05961
25113,25274,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4,MQDOEBAFIWMZBE-UHFFFAOYSA-N,-5.315,277.77658,-34.69055,504.68054,5.9858,-1141.04047,-0.16333,-0.07911,-1141.07237,-0.17196,-0.08656,1824.795410483,-1192.0773,-0.14221,-0.06135
25114,25275,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,MQUCYQHUKHDCAA-UHFFFAOYSA-N,-3.696,295.14224,-47.19887,524.68875,6.15,-1366.5036,-0.15623,-0.06909,-1366.5497,-0.16481,-0.07724,2270.107789377,-1081.48084,-0.14827,-0.06668
25115,25276,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,MQZQLBPUTNLOFW-UHFFFAOYSA-N,-3.332,334.60958,-41.52564,596.38544,6.7384,-1480.78998,-0.18528,-0.12774,-1480.82262,-0.18739,-0.12735,2542.403953741,-1216.19344,-0.15791,-0.07508
25116,25277,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)N,MRABDRDUOSTDRL-UHFFFAOYSA-N,-3.241,284.09925,-16.1334,511.64491,6.04295,-1213.03025,-0.1817,-0.09613,-1213.04035,-0.1807,-0.09443,1803.921377691,-1312.19034,-0.17802,-0.09359
25117,25278,Oc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,MTCAFJNEPOWAPE-UHFFFAOYSA-N,-4.064,273.55315,-29.53978,496.01367,5.91467,-1065.88751,-0.16996,-0.08429,-1065.91319,-0.17402,-0.08769,1674.003143971,-1141.03755,-0.16227,-0.07832
25118,25279,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,MUHPFSXPLUGREN-UHFFFAOYSA-N,-2.705,301.39985,-39.44524,536.48647,6.24682,-1136.77687,-0.14938,-0.06814,-1136.81499,-0.16042,-0.07893,1943.190234016,-2162.40974,-0.2012,-0.12051
25119,25280,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,MUXCOEAWXXUZSB-UHFFFAOYSA-N,-1.096,466.81573,-50.74217,791.00614,8.33561,-4032.67323,-0.23084,-0.16984,-4032.72324,-0.20817,-0.1488,6047.987321662,-2785.83108,-0.21625,-0.14104
25120,25281,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,MVQBSIFZLRFVFX-UHFFFAOYSA-N,-3.634,379.43157,-64.69958,650.96851,7.18635,-1857.5394,-0.19992,-0.12874,-1857.59676,-0.19578,-0.12695,3498.924122598,-1857.55547,-0.18956,-0.14198
25121,25282,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,MXOVRRGNAFVTKH-UHFFFAOYSA-N,-3.825,288.60888,-17.32025,521.96473,6.12765,-1312.18276,-0.1849,-0.09916,-1312.19392,-0.18393,-0.09872,1961.54123252,-1857.54395,-0.18945,-0.13715
25122,25283,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,MXXPHUXJZSPZGH-UHFFFAOYSA-N,-2.595,326.80531,-52.43519,569.37989,6.51677,-1302.67746,-0.14104,-0.05855,-1302.72821,-0.15309,-0.06965,2423.965712776,-1357.97774,-0.13862,-0.05428
25123,25284,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,MYWSAVPSTXRXBZ-UHFFFAOYSA-N,-5.334,334.75137,-42.66869,589.33656,6.68055,-1480.78348,-0.18359,-0.13846,-1480.81743,-0.18655,-0.13858,2587.364053602,-1480.78526,-0.1843,-0.12702
25124,25285,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NAKNSYNZJFOOCF-UHFFFAOYSA-N,-0.948,331.20047,-40.74204,571.78519,6.53651,-1480.76405,-0.18825,-0.12768,-1480.79668,-0.19,-0.13047,2628.821005734,-1857.55472,-0.19294,-0.13752
25125,25286,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,NARDRNSJNFSHNS-UHFFFAOYSA-N,-1.652,298.56474,-37.05577,532.48201,6.21396,-1136.78386,-0.14443,-0.06021,-1136.81738,-0.15468,-0.07054,1961.355486892,-1247.37693,-0.14342,-0.06118
25126,25287,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,NAYOGFGNDWTMPJ-UHFFFAOYSA-N,-5.522,325.64648,-34.70486,576.55058,6.57562,-1480.76838,-0.18181,-0.12497,-1480.79546,-0.18567,-0.12837,2646.606463198,-2785.82694,-0.22154,-0.13947
25127,25288,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,NBTQIRKSFNNPHB-UHFFFAOYSA-N,-1.536,290.71439,-16.3002,521.39043,6.12293,-1312.17841,-0.1837,-0.09838,-1312.1886,-0.18064,-0.09477,1938.000595817,-2045.94116,-0.20635,-0.1636
25128,25289,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,NCBXPGAQTFYKLC-UHFFFAOYSA-N,-3.678,283.64096,-42.89615,514.82257,6.06903,-1216.19393,-0.15293,-0.07041,-1216.23547,-0.1624,-0.08002,1957.053188598,-1192.07996,-0.14487,-0.06465
25129,25290,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,NDHAVNWWELADOT-UHFFFAOYSA-N,-5.292,301.15519,-41.64059,534.78736,6.23288,-1136.77452,-0.13484,-0.06096,-1136.81181,-0.14699,-0.07222,1952.255164646,-1669.17221,-0.19215,-0.14403
25130,25291,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,NEQASURYXTVZKH-UHFFFAOYSA-N,-1.68,300.76471,-41.24072,538.42272,6.26271,-1136.7847,-0.13153,-0.04789,-1136.82347,-0.14494,-0.06121,1948.640840352,-3409.24664,-0.21483,-0.15585
25131,25292,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,NFCBQWVTTXCAFB-UHFFFAOYSA-N,-1.076,407.02986,-72.95281,680.78863,7.43108,-2045.94154,-0.19314,-0.1404,-2046.00545,-0.19435,-0.14159,4111.953776267,-4656.06323,-0.23317,-0.16718
25132,25293,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,NFSFZMNBGYZWGA-UHFFFAOYSA-N,-3.489,292.39608,-36.52185,522.69188,6.13361,-1081.4767,-0.15141,-0.06676,-1081.50963,-0.16207,-0.07661,1805.947054998,-1857.5562,-0.19787,-0.13947
25133,25294,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,NIIGUUAEKUUTMI-UHFFFAOYSA-N,-3.246,288.63812,-17.26676,525.60198,6.1575,-1312.18806,-0.18254,-0.09768,-1312.19901,-0.18159,-0.09692,1944.892621769,-1411.32881,-0.18669,-0.10305
25134,25295,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,NIQLLNLSWFQVKZ-UHFFFAOYSA-N,-3.016,378.42583,-62.44279,661.60606,7.27365,-1857.54837,-0.19168,-0.14095,-1857.60239,-0.19319,-0.14156,3587.272182961,-2785.84278,-0.21342,-0.13652
25135,25296,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,NKILUCOCVMUDCD-UHFFFAOYSA-N,-3.304,277.65778,-17.17451,505.46835,5.99226,-1113.88625,-0.17514,-0.09022,-1113.89734,-0.17608,-0.09013,1653.88041658,-1312.17671,-0.18196,-0.09608
25136,25297,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4,NOXVQHRAUPOHEB-UHFFFAOYSA-N,-3.789,291.36768,-32.04268,520.22431,6.11336,-1081.47691,-0.15335,-0.07186,-1081.50616,-0.16192,-0.08059,1817.036597073,-1411.3287,-0.1868,-0.10259
25137,25298,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,NPVKKJKBDVQBOR-UHFFFAOYSA-N,-3.655,288.73771,-46.7234,520.89299,6.11885,-1291.34985,-0.15183,-0.06982,-1291.39636,-0.16174,-0.07965,2096.75272744,-1411.3276,-0.19091,-0.10461
25138,25299,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,NRLPIUGEWHNRMX-UHFFFAOYSA-N,-3.737,318.09048,-46.67619,559.68164,6.43718,-1247.38209,-0.13656,-0.05264,-1247.42775,-0.1487,-0.06447,2258.40387071,-1480.78007,-0.18284,-0.13997
25139,25300,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,NSCOVTOINBWYOE-UHFFFAOYSA-N,-5.294,350.08625,-39.15821,615.9007,6.89856,-2162.41434,-0.20858,-0.12576,-2162.45237,-0.19662,-0.1163,2895.235081573,-4656.05942,-0.2408,-0.17077
25140,25301,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,NSPHKUYBPCRBRU-UHFFFAOYSA-N,-3.341,377.96945,-31.94736,656.29533,7.23007,-2785.83613,-0.21215,-0.14639,-2785.8644,-0.19843,-0.13784,4059.938222694,-1292.37386,-0.18051,-0.10822
25141,25302,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,NTRIFVWZXBUEKX-UHFFFAOYSA-N,-2.597,415.84612,-38.06699,694.49255,7.54354,-3409.24385,-0.21539,-0.15558,-3409.27789,-0.20038,-0.14101,5048.489320558,-1708.75446,-0.19487,-0.10996
25142,25303,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(cc4)C(=O)O,NTXJGSYRLHWQNM-UHFFFAOYSA-N,-3.405,370.15479,-26.57048,635.60396,7.06026,-2785.82901,-0.20212,-0.14615,-2785.85019,-0.19427,-0.13853,4060.840038363,-2162.42484,-0.1994,-0.12207
25143,25304,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,NUDFHXAXZPPCNY-UHFFFAOYSA-N,-1.647,373.22465,-28.67853,640.7308,7.10233,-2785.82493,-0.20334,-0.13786,-2785.84844,-0.19475,-0.13179,4073.866405039,-1081.47266,-0.13978,-0.06877
25144,25305,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,NUVIESWTHIFXEC-UHFFFAOYSA-N,-3.391,464.66304,-45.75443,751.65879,8.01269,-4032.6717,-0.23016,-0.16817,-4032.71526,-0.20658,-0.14712,6194.286794082,-1609.61421,-0.19067,-0.10509
25145,25306,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,NVJHCEMEXUQVER-UHFFFAOYSA-N,-3.324,309.21809,-42.0215,544.20223,6.31014,-1192.07718,-0.14976,-0.06442,-1192.11671,-0.15949,-0.07407,2123.649582793,-1366.50891,-0.1584,-0.0741
25146,25307,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,NVKNJXDYLRARQW-UHFFFAOYSA-N,-3.331,285.57167,-41.2395,514.33881,6.06506,-1216.19428,-0.16188,-0.07762,-1216.23388,-0.17033,-0.08513,1947.252748326,-1312.18017,-0.17939,-0.09482
25147,25308,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,NVOIUAIAZAIYFL-UHFFFAOYSA-N,-3.668,293.29246,-51.49052,526.86521,6.16786,-1366.50107,-0.15988,-0.07697,-1366.55261,-0.16779,-0.08364,2264.839892449,-2785.83976,-0.20887,-0.13922
25148,25309,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,NWKZKHSIMOUKJU-UHFFFAOYSA-N,-5.669,281.90017,-38.51345,509.82772,6.02804,-1216.19817,-0.15853,-0.07349,-1216.23451,-0.16469,-0.08065,1976.963300569,-1302.6783,-0.13573,-0.0525
25149,25310,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,NXRDPPWXBRFVNJ-UHFFFAOYSA-N,-3.815,281.63555,-38.23469,511.35514,6.04057,-1216.19929,-0.16224,-0.07886,-1216.23507,-0.17015,-0.08598,1962.564754677,-2162.41564,-0.19982,-0.11941
25150,25311,O=S(=O)(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,NXSPFKXECJCTOO-UHFFFAOYSA-N,-2.69,310.12014,-28.25908,554.00447,6.39059,-1538.9963,-0.18588,-0.10706,-1539.02023,-0.1834,-0.10506,2082.408199899,-1192.08122,-0.14115,-0.05942
25151,25312,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,NZHLTSSGNZDHSL-UHFFFAOYSA-N,-2.669,345.11574,-34.86991,599.6984,6.76559,-2162.41625,-0.21034,-0.12836,-2162.45056,-0.19396,-0.11512,2984.566251107,-1312.17995,-0.18473,-0.10117
25152,25313,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,NZVUPOJUOBKXQF-UHFFFAOYSA-N,-3.33,299.93574,-37.82744,532.34456,6.21283,-1136.78052,-0.14497,-0.06181,-1136.81549,-0.1553,-0.07228,1962.408340333,-1141.04047,-0.16333,-0.0791
25153,25314,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,OAMCTYKKCGGABF-UHFFFAOYSA-N,-3.292,374.65058,-58.96113,644.60065,7.13409,-1857.55277,-0.18838,-0.1434,-1857.60418,-0.18947,-0.13801,3543.583239587,-1366.50358,-0.15621,-0.06907
25154,25315,Nc1c(N)c(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,OASMWDFGTLNXMC-UHFFFAOYSA-N,-3.384,330.0963,-42.48144,586.43012,6.6567,-1480.78311,-0.19499,-0.13664,-1480.81795,-0.19153,-0.13108,2594.31847962,-1480.79003,-0.18538,-0.12774
25155,25316,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,OAWXROWEYCJGAG-UHFFFAOYSA-N,-3.862,283.36707,-41.16176,513.1202,6.05506,-1216.19305,-0.15981,-0.07583,-1216.2324,-0.16727,-0.08287,1972.568644278,-1213.03015,-0.18176,-0.09619
25156,25317,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,OBOLJULIABSART-UHFFFAOYSA-N,-3.341,450.40496,-40.48106,746.79194,7.97275,-4032.6434,-0.2247,-0.16711,-4032.6815,-0.20755,-0.15331,6345.930727065,-1065.88754,-0.16995,-0.0843
25157,25318,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,OBPKWOJJPQZMIE-UHFFFAOYSA-N,-3.227,283.42544,-42.20942,512.95479,6.0537,-1216.19508,-0.15718,-0.07432,-1216.23594,-0.16657,-0.08339,1955.047938733,-1136.77696,-0.14938,-0.06814
25158,25319,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,OBPVYKCMPZVZEY-UHFFFAOYSA-N,-2.53,313.32397,-44.64533,548.16012,6.34263,-1192.07646,-0.13851,-0.06158,-1192.12172,-0.15329,-0.07353,2111.808615649,-4032.67304,-0.23087,-0.16975
25159,25320,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,OBTJOJZJBGYZNW-UHFFFAOYSA-N,-3.014,293.0399,-38.52177,523.43894,6.13974,-1081.47638,-0.16021,-0.07081,-1081.51216,-0.17121,-0.08061,1818.903389246,-1857.53955,-0.19992,-0.12876
25160,25321,c1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,ODYQJPJAQAQQFO-UHFFFAOYSA-N,-3.204,287.12344,-42.97484,517.83948,6.09379,-1291.3542,-0.15905,-0.07398,-1291.39551,-0.16599,-0.08104,2117.171137878,-1312.18272,-0.1849,-0.09916
25161,25322,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,OFNQLZSVPDNNNV-UHFFFAOYSA-N,-3.388,287.73573,-43.48749,518.76818,6.10141,-1291.34636,-0.16043,-0.07676,-1291.38864,-0.16777,-0.08299,2128.506254628,-1302.67682,-0.14104,-0.05855
25162,25323,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,OGNVYSJTVBEGDJ-UHFFFAOYSA-N,-1.671,300.61974,-17.0626,541.59044,6.28871,-1510.47299,-0.18644,-0.10218,-1510.48377,-0.18251,-0.09809,2252.862923539,-1480.78353,-0.18353,-0.13852
25163,25324,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OHRPEJAENOLHEG-UHFFFAOYSA-N,-0.925,290.89795,-34.02378,517.97387,6.09489,-1081.48067,-0.14825,-0.06408,-1081.5106,-0.15748,-0.07363,1823.903872343,-1480.76413,-0.18825,-0.12768
25164,25325,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,OHSOWBNUJVEQDJ-UHFFFAOYSA-N,-3.38,282.25957,-41.64781,509.56471,6.02588,-1216.19844,-0.15885,-0.07398,-1216.23827,-0.16588,-0.08096,1969.303616726,-1136.78391,-0.14442,-0.06021
25165,25326,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,OICZMCIJYCCWSJ-UHFFFAOYSA-N,-5.729,308.80598,-43.34142,545.16183,6.31802,-1192.08077,-0.14353,-0.05891,-1192.12287,-0.15479,-0.06997,2099.823671341,-1480.7684,-0.18173,-0.12496
25166,25327,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,OIGIQOCWXUNILM-UHFFFAOYSA-N,-2.526,319.43387,-45.86431,557.49331,6.41922,-1247.38004,-0.13329,-0.05059,-1247.42563,-0.14521,-0.06258,2268.375512497,-1312.17808,-0.18376,-0.09846
25167,25328,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,OKSRHESBLNXTSD-UHFFFAOYSA-N,-5.513,293.97453,-16.84771,533.18894,6.21976,-1411.33156,-0.18234,-0.09813,-1411.34221,-0.18004,-0.0959,2091.93755239,-1216.19394,-0.15295,-0.07044
25168,25329,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,OKVUQKYNOGQUIZ-UHFFFAOYSA-N,-5.732,287.51334,-46.08835,518.45982,6.09888,-1291.35274,-0.15823,-0.07409,-1291.39767,-0.16573,-0.0814,2111.71134559,-1136.77457,-0.1348,-0.06102
25169,25330,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,OLOIZASBNCFYKC-UHFFFAOYSA-N,-5.731,300.482,-16.84469,544.27766,6.31076,-1510.47366,-0.18931,-0.10508,-1510.48423,-0.18474,-0.10093,2252.87249829,-1136.78473,-0.13154,-0.04789
25170,25331,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,OMLMCXUJNUEHGB-UHFFFAOYSA-N,-3.768,402.58333,-67.84404,673.06459,7.36769,-2045.94393,-0.20494,-0.16284,-2046.00508,-0.19978,-0.15328,4112.990316444,-2045.9419,-0.19315,-0.14042
25171,25332,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OMVBTGJNTDLRFK-UHFFFAOYSA-N,-1.074,283.9881,-34.71852,508.6463,6.01834,-1216.19534,-0.16212,-0.07745,-1216.22676,-0.16837,-0.08304,1979.092467175,-1081.47673,-0.1514,-0.06676
25172,25333,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)C(=O)O,OMVQYLDDWCZDSN-UHFFFAOYSA-N,-4.527,269.33583,-24.30687,491.29682,5.87596,-990.72984,-0.17001,-0.08529,-990.74963,-0.17595,-0.08986,1535.113594273,-1312.18803,-0.18256,-0.0977
25173,25334,Fc1c(F)c(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,ONEAMAOIRLLSBM-UHFFFAOYSA-N,-5.773,274.39128,-16.99524,501.73733,5.96164,-1113.8765,-0.17512,-0.09208,-1113.88758,-0.17862,-0.09476,1679.451722239,-1857.5484,-0.19171,-0.14098
25174,25335,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,ONWJPJNVMXDNKO-UHFFFAOYSA-N,-2.785,280.6579,-27.81491,505.67543,5.99396,-1026.18318,-0.14919,-0.06549,-1026.20456,-0.15736,-0.07411,1690.677664837,-1113.88622,-0.17515,-0.09024
25175,25336,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,OPCQBJPNAKYZNC-UHFFFAOYSA-N,-3.393,300.11315,-16.22495,540.22074,6.27747,-1510.46716,-0.18906,-0.1048,-1510.47708,-0.18467,-0.10073,2261.001856991,-1081.47696,-0.15334,-0.07186
25176,25337,Fc1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,OQCBYNUBNSGZEM-UHFFFAOYSA-N,-5.819,377.21636,-61.03583,639.94143,7.09585,-1857.53995,-0.19643,-0.13541,-1857.59315,-0.19563,-0.13511,3561.795650147,-1291.34985,-0.15184,-0.06982
25177,25338,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(O)c4O,OQWWPZABEDGRIC-UHFFFAOYSA-N,-3.269,281.97074,-30.26899,504.84836,5.98717,-1026.17832,-0.15487,-0.06837,-1026.20279,-0.16342,-0.07696,1691.68352372,-1247.38143,-0.13654,-0.05264
25178,25339,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,OSMWGJFZLPQPCE-UHFFFAOYSA-N,-5.589,284.04231,-17.13385,514.78107,6.06869,-1213.03457,-0.18228,-0.09848,-1213.04588,-0.18029,-0.09574,1785.928078257,-2162.41444,-0.20856,-0.12575
25179,25340,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,OTADWGDNCUKOTO-UHFFFAOYSA-N,-2.682,300.09312,-16.81142,542.30968,6.29461,-1510.47237,-0.18654,-0.10305,-1510.48299,-0.18214,-0.09869,2241.250790018,-2785.83622,-0.21213,-0.14642
25180,25341,Nc1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,OTVPIXOBKUSSMT-UHFFFAOYSA-N,-3.262,273.59453,-23.09659,497.69423,5.92846,-970.87554,-0.16534,-0.08078,-970.89431,-0.17365,-0.08756,1534.765201085,-3409.24352,-0.21541,-0.15553
25181,25342,c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,OVAHIWZISFUVEE-UHFFFAOYSA-N,-2.697,333.2076,-45.01847,580.15315,6.60519,-1480.75106,-0.1826,-0.11436,-1480.78921,-0.18523,-0.11901,2647.468455462,-2785.8291,-0.20214,-0.14615
25182,25343,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,OXDXHEFJJAUTMX-UHFFFAOYSA-N,-3.318,308.78183,-32.02741,554.5756,6.39528,-1292.38989,-0.17835,-0.12293,-1292.41392,-0.18341,-0.12357,2148.00074674,-2785.82505,-0.20334,-0.13787
25183,25344,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,OYMQKTXYQQWORY-UHFFFAOYSA-N,-5.59,328.77455,-38.16731,577.9537,6.58713,-1480.77576,-0.17994,-0.13697,-1480.80621,-0.18407,-0.13508,2619.453992614,-4032.6714,-0.23018,-0.16824
25184,25345,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,OZGFBZJOHMNIET-UHFFFAOYSA-N,-3.867,315.43425,-37.31954,563.95746,6.47227,-1292.37519,-0.18715,-0.11045,-1292.40564,-0.18644,-0.112,2099.004422344,-1192.07719,-0.14974,-0.06441
25185,25346,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,PAOMFVZTWHNEEK-UHFFFAOYSA-N,-3.279,284.72602,-41.64941,511.77536,6.04402,-1216.19676,-0.15824,-0.07086,-1216.23657,-0.16558,-0.07791,1957.333935227,-1216.19398,-0.16189,-0.07772
25186,25347,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,PBDJYWVTEDYBAI-UHFFFAOYSA-N,-3.644,354.41402,-52.56069,618.60362,6.92074,-1669.1645,-0.19935,-0.13945,-1669.21067,-0.1952,-0.13454,3102.151652912,-1366.50104,-0.15986,-0.07696
25187,25348,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,PBEZZOBNCSQXJC-UHFFFAOYSA-N,-5.2,309.36138,-44.28896,543.11784,6.30124,-1192.07626,-0.14366,-0.06351,-1192.12028,-0.15486,-0.07399,2124.559716069,-1216.19818,-0.15852,-0.07348
25188,25349,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,PBFZZPSTXLXFJT-UHFFFAOYSA-N,-4.174,277.98231,-36.96716,512.90173,6.05327,-1141.04035,-0.16133,-0.07883,-1141.07516,-0.17149,-0.0882,1807.060226722,-1216.19928,-0.16222,-0.07883
25189,25350,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,PBWIEGSEZKIGFS-UHFFFAOYSA-N,-3.246,290.69094,-35.44433,518.38735,6.09829,-1081.47646,-0.13799,-0.06196,-1081.50516,-0.14777,-0.07223,1835.221418863,-1538.99638,-0.18595,-0.1071
25190,25351,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,PCERWDFNIAACPZ-UHFFFAOYSA-N,-1.108,288.71167,-46.89152,519.76934,6.10963,-1291.34711,-0.15642,-0.07161,-1291.39372,-0.16684,-0.08199,2115.853611835,-2162.41635,-0.21026,-0.12832
25191,25352,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,PCHPVQRKRHWRAW-UHFFFAOYSA-N,-3.38,276.24961,-32.81317,503.19281,5.97359,-1141.04459,-0.16162,-0.07814,-1141.07419,-0.16975,-0.08528,1827.226644155,-1136.78057,-0.14495,-0.0618
25192,25353,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,PCNQRLKURSMJJE-UHFFFAOYSA-N,-5.513,287.95086,-17.59642,518.16636,6.09647,-1312.17935,-0.18239,-0.09676,-1312.19132,-0.18253,-0.09683,1978.14776374,-1857.55292,-0.18841,-0.14333
25193,25354,Nc1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,PDZAFCPNKSOPEF-UHFFFAOYSA-N,-3.263,301.07949,-40.05697,535.48176,6.23858,-1136.77737,-0.1433,-0.06509,-1136.81625,-0.15533,-0.07516,1954.616649049,-1480.78308,-0.19502,-0.13673
25194,25355,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,PEYPQNSJMCLANI-UHFFFAOYSA-N,-3.852,328.77218,-37.13383,576.14758,6.57231,-1480.77274,-0.17958,-0.14203,-1480.80173,-0.18444,-0.14444,2655.210549515,-1216.19305,-0.15981,-0.07584
25195,25356,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(cc4)C(=O)O,PGKXGXKTFDDDSX-UHFFFAOYSA-N,-3.828,375.26437,-56.85392,657.45089,7.23955,-1857.56102,-0.19566,-0.15428,-1857.60898,-0.19332,-0.14868,3512.781363163,-4032.64352,-0.22469,-0.16717
25196,25357,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,PHUCOLAITNWMJD-UHFFFAOYSA-N,-3.539,273.71107,-22.9117,497.43994,5.92638,-970.87691,-0.15734,-0.0754,-970.89607,-0.16501,-0.08273,1534.80013574,-1216.19507,-0.15717,-0.07431
25197,25358,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PICGWXMGCZWCTO-UHFFFAOYSA-N,-3.482,352.47693,-51.2834,609.14531,6.84312,-1669.15385,-0.20114,-0.13991,-1669.19798,-0.19616,-0.13603,3024.081311472,-1192.07645,-0.13854,-0.06171
25198,25359,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,PIMBFAAVUUWGFN-UHFFFAOYSA-N,-5.498,301.32403,-40.20866,535.55136,6.23915,-1136.7788,-0.14463,-0.06276,-1136.81736,-0.15602,-0.07352,1940.048664034,-1081.47646,-0.16024,-0.07085
25199,25360,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,PLMCZOQBOYONBY-UHFFFAOYSA-N,-3.676,274.04165,-31.56602,494.37202,5.9012,-1065.87993,-0.17129,-0.08391,-1065.90832,-0.17565,-0.08815,1691.462591759,-1291.3542,-0.15904,-0.07397
25200,25361,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,PLPQEGWZHXLVPQ-UHFFFAOYSA-N,-3.519,423.76523,-36.93556,698.49823,7.57642,-3409.25607,-0.21406,-0.15601,-3409.28949,-0.19892,-0.14232,5091.86676049,-1291.34632,-0.16045,-0.07677
25201,25362,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,PNBPCIMOBMCSBQ-UHFFFAOYSA-N,-3.371,355.07791,-50.64233,624.85569,6.97205,-1669.17794,-0.19527,-0.13705,-1669.22001,-0.19312,-0.13329,2981.002759177,-1510.47284,-0.1864,-0.10216
25202,25363,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,PNWUFKGCOZMMCS-UHFFFAOYSA-N,-3.039,300.29057,-50.73943,532.88036,6.21723,-1441.65928,-0.15549,-0.0689,-1441.70987,-0.16434,-0.07718,2418.689834379,-1081.48071,-0.14824,-0.06408
25203,25364,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,PPTIRTNZHOTERJ-UHFFFAOYSA-N,-3.302,280.93764,-16.71381,512.26924,6.04808,-1213.03674,-0.17583,-0.09117,-1213.04753,-0.17774,-0.09275,1815.387747112,-1216.19845,-0.15884,-0.07396
25204,25365,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,PQBLHVQBUGITPB-UHFFFAOYSA-N,-5.577,273.51393,-33.34,498.1607,5.93229,-1065.88038,-0.16929,-0.08363,-1065.91104,-0.17535,-0.08978,1673.082293212,-1192.08085,-0.14362,-0.05897
25205,25366,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,PQFFEACQYSGCKE-UHFFFAOYSA-N,-3.292,489.93176,-50.72377,826.5958,8.62769,-4656.07168,-0.24075,-0.17727,-4656.12257,-0.21356,-0.15222,7348.372382513,-1247.37984,-0.13329,-0.05061
25206,25367,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4,PRESFIFCNFUWFB-UHFFFAOYSA-N,-5.311,281.35875,-17.38063,513.22165,6.05589,-1213.0325,-0.17768,-0.09464,-1213.0437,-0.17876,-0.0952,1802.267201353,-1411.33145,-0.18242,-0.09819
25207,25368,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,PROYBSUOVNBCGR-UHFFFAOYSA-N,-3.386,480.63957,-47.6137,814.33302,8.52705,-4656.05761,-0.2433,-0.17722,-4656.10447,-0.21654,-0.15096,7311.092835551,-1291.35275,-0.15821,-0.07409
25208,25369,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,PTNQILGNGZMFEM-UHFFFAOYSA-N,-3.59,383.8595,-36.78558,651.74762,7.19275,-2785.83942,-0.20828,-0.13732,-2785.87314,-0.19561,-0.12631,3862.757019529,-1510.47346,-0.18925,-0.10506
25209,25370,c1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,PUIIYLVLYGJHEZ-UHFFFAOYSA-N,-3.227,278.55019,-36.67867,505.13612,5.98954,-1141.03547,-0.16479,-0.0801,-1141.06992,-0.17049,-0.08518,1824.680082128,-2045.94461,-0.20488,-0.16292
25210,25371,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,PUPJEMHHYCGSOC-UHFFFAOYSA-N,-2.701,372.87884,-55.61727,641.01935,7.1047,-1857.55471,-0.20356,-0.1451,-1857.60231,-0.19651,-0.14073,3578.340923273,-1216.19476,-0.16224,-0.07764
25211,25372,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,PVJDJOQTLYXBJX-UHFFFAOYSA-N,-2.517,300.11923,-36.65523,531.83387,6.20864,-1136.782,-0.1404,-0.05806,-1136.81534,-0.15048,-0.06866,1973.511403573,-990.72986,-0.16998,-0.08527
25212,25373,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,PWXYLQRNSOMPAQ-UHFFFAOYSA-N,-1.547,307.76866,-27.68167,541.2867,6.28622,-1538.9906,-0.18609,-0.10264,-1539.0155,-0.18297,-0.10193,2163.034753863,-1113.87645,-0.17512,-0.09208
25213,25374,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,PXNQGHCTCBQCEW-UHFFFAOYSA-N,-2.494,284.23645,-16.23291,511.80953,6.0443,-1213.02998,-0.18198,-0.09641,-1213.04019,-0.18085,-0.09456,1802.953424883,-1026.18318,-0.14918,-0.06549
25214,25375,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,PZBPNWKCFOOPPN-UHFFFAOYSA-N,-2.498,309.90499,-45.11494,548.74484,6.34742,-1192.07781,-0.1417,-0.06294,-1192.12185,-0.1546,-0.07388,2092.77309177,-1510.46703,-0.18903,-0.10478
25215,25376,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QANWQLDYNUOEPL-UHFFFAOYSA-N,-1.087,303.80045,-14.5996,539.6489,6.27278,-1510.469,-0.19242,-0.10616,-1510.47722,-0.18556,-0.09937,2242.107961251,-1857.54008,-0.19646,-0.13539
25216,25377,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,QBGQJMQYECLVDC-UHFFFAOYSA-N,-3.252,297.1725,-16.00407,532.48803,6.21401,-1411.32602,-0.18818,-0.1032,-1411.33587,-0.18279,-0.09757,2079.526980447,-1026.17832,-0.15491,-0.06842
25217,25378,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,QBQDLFPLTGHOIO-UHFFFAOYSA-N,-3.698,396.43249,-50.84605,690.8086,7.51331,-2785.83096,-0.21947,-0.13804,-2785.88162,-0.20169,-0.12497,3758.377563586,-1213.03451,-0.18227,-0.09848
25218,25379,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,QBTMGFJZBJHDOG-UHFFFAOYSA-N,-3.269,300.94164,-40.32678,535.24148,6.2366,-1136.77633,-0.1467,-0.07054,-1136.81499,-0.15793,-0.08051,1954.472151847,-1510.47181,-0.18654,-0.10307
25219,25380,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,QDBWTSQLPQOMKG-UHFFFAOYSA-N,-3.576,301.16724,-16.69374,541.75823,6.29009,-1510.47125,-0.18834,-0.10281,-1510.48137,-0.18389,-0.0991,2253.392091779,-970.87547,-0.16533,-0.08077
25220,25381,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(O)c4O,QDCJMMUAZBWBQU-UHFFFAOYSA-N,-3.528,357.16844,-41.10605,625.78289,6.97966,-2162.41528,-0.19911,-0.11499,-2162.45441,-0.18841,-0.10436,2798.276665417,-1480.75115,-0.18264,-0.11435
25221,25382,O=S(=O)(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,QDEQWGKAFDFICH-UHFFFAOYSA-N,-3.263,294.83612,-47.40665,525.78637,6.15901,-1366.50673,-0.1563,-0.07246,-1366.55306,-0.16404,-0.07912,2250.948288252,-1292.38991,-0.17835,-0.12292
25222,25383,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,QDTDFIBHOMOCDT-UHFFFAOYSA-N,-2.566,290.75036,-14.82956,518.85793,6.10215,-1312.17337,-0.18595,-0.09906,-1312.18186,-0.18349,-0.09629,1960.038039035,-1480.77587,-0.17995,-0.13699
25223,25384,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,QERHOMZYUINFHI-UHFFFAOYSA-N,-3.539,456.61267,-43.80771,775.34884,8.20711,-4032.67824,-0.2361,-0.16631,-4032.72042,-0.21099,-0.1462,6022.863311337,-1292.37523,-0.1871,-0.11045
25224,25385,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,QEZJRUFCZDXDLR-UHFFFAOYSA-N,-3.341,318.01527,-46.53897,558.90131,6.43078,-1247.38201,-0.13605,-0.05303,-1247.42782,-0.14806,-0.06486,2255.189516332,-1216.19677,-0.15814,-0.07077
25225,25386,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,QHSFLPGYEMFXRQ-UHFFFAOYSA-N,-3.86,283.5547,-42.53759,513.54036,6.05851,-1216.19292,-0.16284,-0.07953,-1216.23397,-0.17099,-0.08815,1957.203248144,-1669.1648,-0.19937,-0.13946
25226,25387,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,QHSVHZYGPVHFBJ-UHFFFAOYSA-N,-3.749,329.3945,-41.26473,576.7422,6.57719,-1480.77403,-0.18379,-0.12908,-1480.80785,-0.18686,-0.13097,2617.875449356,-1192.07636,-0.14366,-0.0635
25227,25388,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4S(=O)(=O)O,QJUCTMFEVPONLU-UHFFFAOYSA-N,-1.031,292.29851,-36.51057,521.66141,6.12516,-1081.47356,-0.13636,-0.06314,-1081.50555,-0.14752,-0.07353,1816.586491892,-1141.04035,-0.16129,-0.07881
25228,25389,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,QLEDQNMDWGKEJP-UHFFFAOYSA-N,-3.699,300.77817,-16.86504,540.63611,6.28088,-1510.46886,-0.18815,-0.10447,-1510.47912,-0.18345,-0.10018,2243.170259237,-1081.47646,-0.13799,-0.06197
25229,25390,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,QMKAVFMLTQKHGP-UHFFFAOYSA-N,-3.237,292.44894,-47.40871,526.09931,6.16158,-1366.50938,-0.1538,-0.06901,-1366.55616,-0.16133,-0.07693,2261.561646404,-1291.34707,-0.15643,-0.07162
25230,25391,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,QMPJHSFEPAVMQU-UHFFFAOYSA-N,-3.383,462.04674,-50.36335,776.93504,8.22013,-4032.66446,-0.23586,-0.16606,-4032.71431,-0.21198,-0.14736,6187.331122866,-1141.04457,-0.1616,-0.07812
25231,25392,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,QPPLZVZMXDEIQU-UHFFFAOYSA-N,-3.479,309.97082,-43.35041,543.99144,6.30841,-1192.07828,-0.13907,-0.05749,-1192.12059,-0.15031,-0.06862,2124.321305283,-1312.17928,-0.18235,-0.09676
25232,25393,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,QRSVUMKMMBDBTC-UHFFFAOYSA-N,-3.55,297.48235,-52.47562,533.18634,6.21974,-1441.66091,-0.1501,-0.06698,-1441.71345,-0.16163,-0.07664,2417.184865938,-1136.77745,-0.1433,-0.06508
25233,25394,Fc1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,QSHMILYYVZEEIL-UHFFFAOYSA-N,-5.668,447.32411,-45.05943,749.73193,7.99688,-4032.65526,-0.23568,-0.16221,-4032.69937,-0.21113,-0.14131,6165.430502093,-1480.77283,-0.17952,-0.14206
25234,25395,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,QUPOOXPYIUEOFA-UHFFFAOYSA-N,-3.373,356.88341,-48.35051,603.9311,6.80033,-1669.16755,-0.18508,-0.14604,-1669.20757,-0.18736,-0.14558,3117.701197515,-1857.56118,-0.19569,-0.15431
25235,25396,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,QUSIBBLJASSNEP-UHFFFAOYSA-N,-3.752,315.37962,-37.19651,564.55929,6.47721,-1292.37629,-0.18879,-0.11704,-1292.40652,-0.18853,-0.11882,2098.874481628,-970.87682,-0.15734,-0.07541
25236,25397,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,QVUQCEYGUXMIPF-UHFFFAOYSA-N,-3.326,418.79054,-83.57505,713.77806,7.70182,-2234.31631,-0.21116,-0.15611,-2234.39369,-0.20428,-0.14865,4652.856752253,-1669.15435,-0.20109,-0.13994
25237,25398,Nc1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,QWYIFYXXOZYUDJ-UHFFFAOYSA-N,-3.061,329.17183,-41.2446,583.00593,6.6286,-1480.77903,-0.18707,-0.12915,-1480.81218,-0.18741,-0.12597,2568.237621142,-1136.77887,-0.14461,-0.06276
25238,25399,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,QXCMVRYQPSUWNH-UHFFFAOYSA-N,-5.732,273.58821,-29.80186,495.1312,5.90743,-1065.88797,-0.16476,-0.07936,-1065.91381,-0.16964,-0.08354,1674.408812548,-1065.87991,-0.17131,-0.08391
25239,25400,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,QXGKGOMNHHAZFI-UHFFFAOYSA-N,-3.43,294.66589,-16.76465,531.60775,6.20678,-1411.32993,-0.18416,-0.09936,-1411.34013,-0.18142,-0.09703,2091.383898409,-3409.25603,-0.21409,-0.1557
25240,25401,Fc1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,QXGPVNXWTRLTDC-UHFFFAOYSA-N,-5.669,277.91212,-34.1206,504.03768,5.98052,-1141.03878,-0.15791,-0.07446,-1141.07035,-0.16593,-0.08336,1829.719135712,-1669.17826,-0.19533,-0.13704
25241,25402,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,QXZADCJMGLPYBO-UHFFFAOYSA-N,-3.055,293.94312,-16.82732,532.21988,6.21181,-1411.32665,-0.18473,-0.09967,-1411.33737,-0.18243,-0.09778,2108.515747752,-1441.6598,-0.15549,-0.0689
25242,25403,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,QZYOYAWECNIZOP-UHFFFAOYSA-N,-3.489,351.54867,-45.09273,618.33108,6.9185,-1669.16771,-0.18846,-0.13045,-1669.20447,-0.1894,-0.13058,3035.834241205,-1213.03667,-0.17582,-0.09117
25243,25404,c1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,RAKHKGFFBBKQNC-UHFFFAOYSA-N,-4.05,299.47927,-39.22339,530.32035,6.19622,-1136.78027,-0.14483,-0.06405,-1136.81579,-0.15555,-0.07394,1973.642191866,-1065.88039,-0.16931,-0.08364
25244,25405,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,RANMGADQUDNTKQ-UHFFFAOYSA-N,-5.109,498.80243,-51.98846,800.73426,8.41545,-4656.07782,-0.24175,-0.17776,-4656.12913,-0.21348,-0.15306,7416.922122641,-4656.07124,-0.24085,-0.1772
25245,25406,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,RCAMSDVZUZNMKG-UHFFFAOYSA-N,-3.783,288.25164,-17.44228,523.44581,6.1398,-1312.17981,-0.18198,-0.09768,-1312.19105,-0.18137,-0.09711,1951.403611583,-1213.03244,-0.17768,-0.09464
25246,25407,c1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,RCRYBRYEUAKQLD-UHFFFAOYSA-N,-5.694,287.58911,-17.52219,520.63017,6.11669,-1312.17856,-0.18251,-0.09852,-1312.19038,-0.18229,-0.0978,1965.811922264,-4656.05741,-0.2433,-0.17721
25247,25408,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RDGXXLLXBYIXHE-UHFFFAOYSA-N,-3.291,281.66446,-16.80562,513.99883,6.06227,-1213.03441,-0.18029,-0.09532,-1213.04502,-0.18135,-0.09656,1814.475876817,-2785.83944,-0.20829,-0.13731
25248,25409,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4N,RFUDEWUCIMUDQB-UHFFFAOYSA-N,-3.786,402.72547,-72.48575,694.49238,7.54354,-2045.93494,-0.20349,-0.14921,-2045.99878,-0.19854,-0.14604,4165.123377627,-1141.03548,-0.1648,-0.08009
25249,25410,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,RGNSXGKOHRZGGX-UHFFFAOYSA-N,-5.279,391.96518,-66.25431,674.38739,7.37855,-2045.93561,-0.20851,-0.14956,-2045.99582,-0.2011,-0.14233,4055.749752071,-1857.55479,-0.20349,-0.145
25250,25411,c1c(F)c(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,RHXOEHPGTBAYPF-UHFFFAOYSA-N,-5.74,281.30334,-16.87572,513.74085,6.06015,-1213.0245,-0.17956,-0.09581,-1213.03513,-0.18121,-0.09709,1825.461478831,-1136.78201,-0.1404,-0.05806
25251,25412,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)N,RIMOGQWSQOAKBW-UHFFFAOYSA-N,-3.83,303.07978,-46.52221,537.86417,6.25813,-1136.77611,-0.15626,-0.06763,-1136.82087,-0.1694,-0.07938,1948.928575682,-1538.99066,-0.18611,-0.10264
25252,25413,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RKHUKOUZQKCORY-UHFFFAOYSA-N,-3.482,283.57127,-31.28083,509.14978,6.02248,-1026.17569,-0.15366,-0.0689,-1026.20327,-0.16342,-0.07782,1673.142497753,-1213.02995,-0.18198,-0.09641
25253,25414,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,RKYMPCTWWWWWJX-UHFFFAOYSA-N,-4.527,282.18204,-41.29224,512.09115,6.04661,-1216.19365,-0.1629,-0.08053,-1216.23266,-0.16935,-0.08497,1985.754199864,-1192.07792,-0.14169,-0.06294
25254,25415,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,RLIAHXMBLXYHOC-UHFFFAOYSA-N,-3.678,395.73893,-65.1239,683.47209,7.4531,-2045.93795,-0.19948,-0.1469,-2045.99476,-0.19651,-0.14358,4070.557064209,-1510.46884,-0.19237,-0.10614
25255,25416,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)C(=O)O,RMXHLBBEWVMPEA-UHFFFAOYSA-N,-4.562,438.19241,-56.11635,733.67118,7.86507,-3409.23963,-0.21985,-0.14353,-3409.29562,-0.20278,-0.12878,4904.413928104,-1411.32592,-0.18824,-0.10325
25256,25417,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,RNEHNZQYBOGXRE-UHFFFAOYSA-N,-3.68,354.39934,-53.28934,615.18997,6.89272,-1669.1624,-0.18418,-0.12677,-1669.20813,-0.18645,-0.12627,3084.602175807,-2785.83104,-0.21947,-0.13805
25257,25418,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RNQBJJNCHLZCQB-UHFFFAOYSA-N,-3.399,302.35121,-43.35299,539.0633,6.26797,-1136.778,-0.14887,-0.06504,-1136.81971,-0.16112,-0.07649,1935.296028054,-1136.77642,-0.14669,-0.07057
25258,25419,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,ROWPMHLRFPPVRR-UHFFFAOYSA-N,-3.242,300.97402,-17.02132,539.80758,6.27408,-1510.47366,-0.18637,-0.10064,-1510.48446,-0.18289,-0.09737,2265.635838892,-1510.47096,-0.18837,-0.10289
25259,25420,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,RPWDXQGLEYUOMS-UHFFFAOYSA-N,-3.893,287.51145,-16.58877,521.5408,6.12417,-1312.17871,-0.18006,-0.09471,-1312.18917,-0.18025,-0.09482,1969.610732735,-2162.4153,-0.19913,-0.11499
25260,25421,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,RUUWFWYPBWUXEM-UHFFFAOYSA-N,-3.394,354.69234,-47.6777,619.78198,6.93041,-1669.17223,-0.18627,-0.1469,-1669.21106,-0.18805,-0.14583,3048.791312194,-1366.50671,-0.1563,-0.07247
25261,25422,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,RXOVOWXYMSGJHL-UHFFFAOYSA-N,-3.479,301.52785,-39.18031,536.42261,6.2463,-1136.77777,-0.14352,-0.06281,-1136.81613,-0.15503,-0.0736,1942.947370103,-1312.17329,-0.18597,-0.09908
25262,25423,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,RYIDBFXVDYBXMF-UHFFFAOYSA-N,-3.732,294.33336,-16.71635,529.82522,6.19215,-1411.31505,-0.18588,-0.10076,-1411.32542,-0.18393,-0.0989,2121.086166636,-4032.67797,-0.23608,-0.16629
25263,25424,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,RYPLWDHLDUPOFK-UHFFFAOYSA-N,-5.347,394.12636,-47.48008,669.66766,7.33981,-2785.82781,-0.21148,-0.13381,-2785.87433,-0.19676,-0.12021,3890.13110995,-1247.38188,-0.13606,-0.05303
25264,25425,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,SALMCDZKBTWABL-UHFFFAOYSA-N,-3.344,492.98734,-58.0754,807.00975,8.46695,-4656.04869,-0.24394,-0.17414,-4656.10816,-0.21727,-0.15421,7452.501604621,-1216.1929,-0.16283,-0.07953
25265,25426,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,SAORIAHJMMPZDT-UHFFFAOYSA-N,-3.563,397.20639,-65.79477,681.66597,7.43828,-2045.94037,-0.20862,-0.14946,-2045.99924,-0.20154,-0.14321,4081.072312898,-1480.7741,-0.18377,-0.12911
25266,25427,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,SAXJVDPXOLUVAR-UHFFFAOYSA-N,-3.311,421.54107,-41.62853,717.40318,7.73157,-3409.24884,-0.22124,-0.15188,-3409.28807,-0.20474,-0.14022,5066.516053985,-1081.47357,-0.13634,-0.06318
25267,25428,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4,SBESTDRSEKJRBI-UHFFFAOYSA-N,-3.837,267.7958,-16.57453,491.59012,5.87837,-1014.72869,-0.17038,-0.08629,-1014.73938,-0.17639,-0.0915,1550.501783669,-1510.46877,-0.1881,-0.10443
25268,25429,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,SBTNJLQXSIHDQO-UHFFFAOYSA-N,-3.556,284.49399,-48.24126,513.29624,6.0565,-1216.18866,-0.16996,-0.08387,-1216.23655,-0.17595,-0.08946,1950.755659077,-1366.50938,-0.15379,-0.069
25269,25430,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,SBUFYXSQNCZLTN-UHFFFAOYSA-N,-3.155,283.73207,-15.25239,511.18425,6.03917,-1213.02246,-0.18137,-0.09567,-1213.03146,-0.18074,-0.09448,1815.826018343,-4032.66434,-0.23585,-0.16606
25270,25431,Oc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,SBUQOZFHCMZFNW-UHFFFAOYSA-N,-4.078,292.59026,-35.21539,526.70727,6.16657,-1081.47777,-0.15087,-0.06968,-1081.51096,-0.162,-0.08013,1787.256875596,-1192.07831,-0.13904,-0.05748
25271,25432,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,SEESHWRABTZFNE-UHFFFAOYSA-N,-1.547,349.36467,-46.8216,604.96039,6.80877,-1669.16398,-0.18771,-0.14325,-1669.2031,-0.1895,-0.13997,3059.661502653,-1441.66145,-0.15007,-0.06694
25272,25433,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,SELAWVWZJIAECG-UHFFFAOYSA-N,-3.563,316.48522,-46.52666,559.41372,6.43498,-1247.38395,-0.13996,-0.05527,-1247.4296,-0.15199,-0.06687,2241.916896841,-4032.65503,-0.23569,-0.16218
25273,25434,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,SFQAERMCLRIHHZ-UHFFFAOYSA-N,-3.064,389.12083,-40.44296,669.40271,7.33764,-2785.84277,-0.21282,-0.13348,-2785.88081,-0.19586,-0.1186,3749.103073878,-1669.16816,-0.18484,-0.14605
25274,25435,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,SGNBNBOFNPZBFU-UHFFFAOYSA-N,-5.335,280.46381,-37.93617,505.72442,5.99436,-1141.03822,-0.15773,-0.07302,-1141.07362,-0.1668,-0.08098,1806.998608967,-1292.37632,-0.18879,-0.11706
25275,25436,c1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,SGNMQXRNUPNAJY-UHFFFAOYSA-N,-4.077,301.03998,-40.31585,532.10668,6.21088,-1136.77796,-0.14711,-0.06255,-1136.81641,-0.15753,-0.07311,1958.350350395,-2234.31681,-0.2112,-0.15605
25276,25437,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,SGXVJQWSQDDQSA-UHFFFAOYSA-N,-1.085,415.78626,-35.83876,706.56953,7.64266,-3409.26642,-0.2212,-0.14947,-3409.29863,-0.20278,-0.13286,4882.818606498,-1480.7791,-0.18711,-0.12912
25277,25438,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,SLKBGCAEGQKQPQ-UHFFFAOYSA-N,-5.354,287.39832,-16.35915,520.52599,6.11584,-1312.16463,-0.18106,-0.09723,-1312.17456,-0.18123,-0.09714,1973.177152276,-1065.88799,-0.16475,-0.07937
25278,25439,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SMHGIRJJNSOVSX-UHFFFAOYSA-N,-0.941,284.6265,-15.10713,510.09431,6.03023,-1213.03197,-0.18437,-0.09747,-1213.04086,-0.18354,-0.09617,1816.062777107,-1411.3299,-0.18418,-0.09939
25279,25440,c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,SNJCKZPWCRWUFN-UHFFFAOYSA-N,-2.682,350.08263,-47.67758,606.31162,6.81986,-1669.1663,-0.19683,-0.15575,-1669.20628,-0.19265,-0.14884,3103.967656466,-1141.03879,-0.1579,-0.07447
25280,25441,Oc1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,SOQZDYBELJRGDK-UHFFFAOYSA-N,-3.885,300.05493,-37.56143,535.8577,6.24166,-1136.78174,-0.14639,-0.06464,-1136.81766,-0.15762,-0.07508,1939.507098356,-1411.32654,-0.18474,-0.09968
25281,25442,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,SPBUJTVJAALPAU-UHFFFAOYSA-N,-3.292,412.64931,-32.10034,707.52932,7.65053,-3409.27621,-0.2166,-0.15092,-3409.30389,-0.20073,-0.13433,4848.934865187,-1669.1682,-0.18853,-0.1304
25282,25443,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,SPMVGNYHVYHJRT-UHFFFAOYSA-N,-3.39,395.46845,-49.38287,673.61419,7.3722,-2785.82668,-0.21907,-0.1389,-2785.87708,-0.20034,-0.12487,3878.440207975,-1136.78033,-0.14484,-0.06403
25283,25444,O=S(=O)(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,SPXHDILXCVLTKN-UHFFFAOYSA-N,-3.295,292.18584,-47.51924,525.60911,6.15755,-1366.50605,-0.15364,-0.0726,-1366.55279,-0.1649,-0.08155,2268.994728372,-4656.07745,-0.24181,-0.17773
25284,25445,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4,SQGRNCJCJBILCJ-UHFFFAOYSA-N,-5.26,313.07072,-44.65338,547.89221,6.34043,-1192.07655,-0.13815,-0.06314,-1192.1217,-0.15389,-0.0747,2111.156572118,-1312.17981,-0.18202,-0.09772
25285,25446,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,SQUAVBGFIYPWBN-UHFFFAOYSA-N,-3.353,334.92046,-43.02435,591.88482,6.70146,-1480.78367,-0.18155,-0.12397,-1480.81805,-0.18422,-0.12348,2591.35304447,-1312.17852,-0.18251,-0.09853
25286,25447,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,SREHXYNQCPFJEL-UHFFFAOYSA-N,-5.731,403.50926,-74.20232,680.10733,7.42549,-2045.92539,-0.19452,-0.12578,-2045.99179,-0.19475,-0.12707,4062.809684001,-1213.03438,-0.18033,-0.09531
25287,25448,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,SSRODYUOHRRLQH-UHFFFAOYSA-N,-5.643,428.73443,-46.43983,715.24539,7.71386,-3409.25003,-0.21513,-0.14379,-3409.29371,-0.20124,-0.1308,4896.471158966,-2045.93515,-0.20353,-0.14924
25288,25449,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,SUIVDGOPPXCZBZ-UHFFFAOYSA-N,-2.608,281.74683,-17.22442,513.12534,6.0551,-1213.0333,-0.17754,-0.0923,-1213.0444,-0.1793,-0.09367,1814.857983386,-2045.93584,-0.20857,-0.14956
25289,25450,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,SUJUYZOSEONQMW-UHFFFAOYSA-N,-3.345,290.69775,-15.81197,522.3808,6.13106,-1312.17766,-0.18646,-0.10137,-1312.18738,-0.18299,-0.09747,1941.663848153,-1213.02444,-0.17955,-0.0958
25290,25451,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,SVFHLIBYYMJWKD-UHFFFAOYSA-N,-5.666,300.17388,-38.25048,535.76272,6.24088,-1136.78086,-0.14321,-0.0615,-1136.81776,-0.15449,-0.07204,1942.793332565,-1136.77622,-0.15627,-0.06764
25291,25452,c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,SVHKQUPUZMVRRH-UHFFFAOYSA-N,-2.733,337.2043,-23.95183,584.68428,6.64237,-2162.4211,-0.19502,-0.12691,-2162.43959,-0.18954,-0.12287,3061.20323952,-1026.1757,-0.15365,-0.06891
25292,25453,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,SXBUBTUZYDHUBM-UHFFFAOYSA-N,-3.421,277.07731,-16.64568,502.8053,5.97041,-1113.87922,-0.17721,-0.09285,-1113.88991,-0.17805,-0.09271,1663.383292023,-1216.19365,-0.1629,-0.08052
25293,25454,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,SYSUSYJESBJLCH-UHFFFAOYSA-N,-5.507,401.18931,-52.65326,687.5943,7.48693,-2785.82573,-0.21195,-0.13199,-2785.87863,-0.19615,-0.12018,3768.355567747,-2045.93845,-0.19956,-0.14687
25294,25455,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,SZRHSMHMKZIVLL-UHFFFAOYSA-N,-1.085,290.91439,-15.43772,518.6624,6.10054,-1312.1739,-0.18351,-0.09613,-1312.183,-0.18133,-0.09351,1955.046538435,-3409.23936,-0.21988,-0.14356
25295,25456,Nc1c(N)cc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,TXPMYWUUJZSOLK-UHFFFAOYSA-N,-3.224,289.4972,-26.66069,522.9574,6.13579,-1103.97623,-0.18005,-0.10439,-1103.99642,-0.18252,-0.10915,1748.757130727,-1669.16319,-0.18417,-0.1267
25296,25457,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,TYFYXXHPMNQWKX-UHFFFAOYSA-N,-3.668,337.70322,-42.95218,586.01301,6.65328,-1480.77115,-0.18303,-0.11431,-1480.80547,-0.18644,-0.11795,2599.617225782,-1136.7781,-0.14884,-0.06505
25297,25458,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,TYPUXEWXRLYENX-UHFFFAOYSA-N,-3.801,379.55875,-29.27253,640.76029,7.10257,-2785.83964,-0.20256,-0.14787,-2785.86456,-0.19308,-0.13991,4050.208294378,-1510.47337,-0.18635,-0.10063
25298,25459,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4N,UAPPSIBYGUBXMR-UHFFFAOYSA-N,-3.384,351.66459,-45.93188,611.73604,6.86438,-1669.16321,-0.18731,-0.12993,-1669.20107,-0.18902,-0.13086,3095.154894225,-1312.17866,-0.18005,-0.09471
25299,25460,c1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,UBYSGAIFWLMCIT-UHFFFAOYSA-N,-5.813,513.61605,-48.98818,810.67524,8.49703,-5279.4595,-0.24438,-0.17596,-5279.50685,-0.22027,-0.15698,8830.805431636,-1669.17266,-0.18623,-0.14687
25300,25461,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4O,UCCDUUYLQKRWTI-UHFFFAOYSA-N,-3.27,283.73746,-30.14932,513.33902,6.05686,-1026.17677,-0.1531,-0.0717,-1026.2047,-0.16333,-0.08119,1655.229457763,-1136.77782,-0.14353,-0.06282
25301,25462,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,UCOVTMCBNXBKCV-UHFFFAOYSA-N,-1.089,330.08859,-42.77907,579.4153,6.59913,-1480.778,-0.19268,-0.13459,-1480.81265,-0.18901,-0.13366,2637.221163827,-1411.31492,-0.18592,-0.10079
25302,25463,Nc1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,UDHLAGOIZGVSOY-UHFFFAOYSA-N,-3.242,278.12966,-38.01322,505.15751,5.98971,-1141.03978,-0.16345,-0.0788,-1141.07596,-0.17216,-0.08654,1819.834072009,-2785.82782,-0.21148,-0.13381
25303,25464,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(O)c4O,UDJXSUZYFYZEJH-UHFFFAOYSA-N,-3.064,305.43153,-42.58551,537.73689,6.25708,-1136.77568,-0.14717,-0.06251,-1136.81776,-0.16101,-0.0757,1953.525189799,-4656.04857,-0.24387,-0.17414
25304,25465,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UDQNPUZEJPGGEG-UHFFFAOYSA-N,-1.089,308.30578,-44.33632,551.21045,6.36766,-1192.07539,-0.1454,-0.06722,-1192.11894,-0.15812,-0.0786,2102.653612457,-2045.94066,-0.20861,-0.14949
25305,25466,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,UDXRPLJYSFICDM-UHFFFAOYSA-N,-3.398,273.39051,-24.33171,492.68074,5.88732,-970.87446,-0.16554,-0.07851,-970.89296,-0.17309,-0.08492,1552.390440136,-3409.2486,-0.22118,-0.15191
25306,25467,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)C(=O)O,UESKEFGWTHHGJP-UHFFFAOYSA-N,-4.443,309.93012,-47.76838,550.28816,6.36009,-1192.07587,-0.13929,-0.06536,-1192.12451,-0.15623,-0.07818,2106.262915414,-1014.72864,-0.1704,-0.0863
25307,25468,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UEZVBYYNXHDPLE-UHFFFAOYSA-N,-3.129,416.76288,-39.56144,707.43356,7.64975,-3409.24723,-0.21434,-0.15535,-3409.28308,-0.20028,-0.14138,4910.848544126,-1216.18866,-0.17,-0.08389
25308,25469,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,UFGHRZJTNFDHMD-UHFFFAOYSA-N,-3.794,378.41192,-62.82799,656.97577,7.23565,-1857.54871,-0.19046,-0.13803,-1857.6029,-0.1918,-0.13869,3582.606187856,-1213.02241,-0.18139,-0.09569
25309,25470,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,UFGILFKOPRPTOU-UHFFFAOYSA-N,-4.079,273.51314,-33.54116,498.93701,5.93866,-1065.88116,-0.16359,-0.07908,-1065.91184,-0.17063,-0.08582,1673.437556627,-1081.47784,-0.15085,-0.06969
25310,25471,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,UFZHCHUITLHPRR-UHFFFAOYSA-N,-5.731,349.98593,-47.72301,612.76517,6.87282,-1669.17274,-0.19915,-0.15257,-1669.2132,-0.19461,-0.14194,3034.741103345,-1669.16452,-0.18778,-0.14321
25311,25472,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,UGEGJFZJGTWJOZ-UHFFFAOYSA-N,-3.707,292.70897,-34.93821,526.85616,6.16779,-1081.47862,-0.14453,-0.06464,-1081.51206,-0.15594,-0.07518,1787.228119849,-1247.38379,-0.13996,-0.05527
25312,25473,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,UHFPLCBHRWYKBJ-UHFFFAOYSA-N,-5.445,445.88023,-93.29733,736.75437,7.89038,-2422.69966,-0.21353,-0.15742,-2422.78618,-0.20625,-0.15104,5293.100972691,-2785.84283,-0.21283,-0.13349
25313,25474,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,UJMVXECMFNOYEN-UHFFFAOYSA-N,-3.451,294.77577,-17.27125,530.69707,6.19931,-1411.32387,-0.18647,-0.10157,-1411.3347,-0.1839,-0.09919,2108.055274754,-1141.03822,-0.15772,-0.07302
25314,25475,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,UKWJLWVWTDVFFP-UHFFFAOYSA-N,-3.389,284.55763,-16.06624,513.23727,6.05602,-1213.03628,-0.1849,-0.09978,-1213.04635,-0.18319,-0.09745,1798.305900797,-1136.77804,-0.1471,-0.06255
25315,25476,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,UKXMMXAICDWAEP-UHFFFAOYSA-N,-0.913,283.86053,-29.87013,512.80584,6.05248,-1026.17781,-0.14656,-0.06652,-1026.20597,-0.15708,-0.07625,1655.081245144,-3409.26622,-0.22119,-0.14946
25316,25477,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,UMKQSIYYHRSFCC-UHFFFAOYSA-N,-5.589,519.37132,-51.99832,848.56848,8.80801,-5279.46844,-0.25099,-0.18251,-5279.52042,-0.22324,-0.16079,8875.769666653,-1312.16458,-0.18105,-0.09723
25317,25478,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,UNXQJWKEGOOMOJ-UHFFFAOYSA-N,-5.513,299.84966,-37.70043,531.41283,6.20518,-1136.78075,-0.14861,-0.0646,-1136.81658,-0.15885,-0.07478,1958.522160288,-1213.03188,-0.18438,-0.09748
25318,25479,Fc1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,UOPJZRJBQCZOTA-UHFFFAOYSA-N,-5.334,277.55257,-16.99237,505.24445,5.99043,-1113.88613,-0.18045,-0.09658,-1113.89741,-0.18043,-0.09558,1653.841624095,-1669.16656,-0.19686,-0.15569
25319,25480,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UPJIYVWRZVFHIH-UHFFFAOYSA-N,-2.991,283.62162,-30.37806,513.79666,6.06061,-1026.17551,-0.16069,-0.07691,-1026.20309,-0.1715,-0.08599,1655.098199712,-1136.78183,-0.14638,-0.06464
25320,25481,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,UPPUHTPTPXEYPY-UHFFFAOYSA-N,-3.093,301.15127,-40.65833,539.27325,6.26969,-1136.78209,-0.1367,-0.05617,-1136.82087,-0.14946,-0.06828,1935.286302698,-3409.27595,-0.21661,-0.15093
25321,25482,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,UQLNJUPYKYPPBX-UHFFFAOYSA-N,-5.278,304.38106,-51.92534,536.9532,6.25065,-1516.81528,-0.15641,-0.06864,-1516.86681,-0.16307,-0.0753,2590.972592159,-2785.82672,-0.21905,-0.1389
25322,25483,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,UQZWFDMSTIOOPX-UHFFFAOYSA-N,-3.376,301.67647,-37.75203,535.71199,6.24047,-1136.77912,-0.13887,-0.05972,-1136.81605,-0.15012,-0.07038,1954.293392848,-1366.50602,-0.15362,-0.0726
25323,25484,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4,URCHXAWAJBFWIG-UHFFFAOYSA-N,-3.65,308.86287,-32.6877,548.91093,6.34879,-1292.38497,-0.1752,-0.11881,-1292.40976,-0.18069,-0.1203,2195.897801056,-1192.07661,-0.13816,-0.06316
25324,25485,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,USBCWZHAWQLRTK-UHFFFAOYSA-N,-3.528,491.36973,-45.46147,830.31765,8.65823,-4656.09084,-0.23876,-0.17553,-4656.13408,-0.21331,-0.15458,7434.395130945,-1480.78373,-0.18154,-0.12395
25325,25486,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,USBHNHWSJXIHNI-UHFFFAOYSA-N,-3.078,292.50234,-48.00409,524.61151,6.14937,-1366.50397,-0.15616,-0.07258,-1366.55116,-0.16505,-0.08063,2282.910530975,-2045.9257,-0.19456,-0.12581
25326,25487,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,USLSBSMLAAULAA-UHFFFAOYSA-N,-1.595,294.45427,-17.24185,532.61486,6.21505,-1411.3321,-0.18478,-0.10027,-1411.34325,-0.18254,-0.09805,2103.23833908,-3409.24976,-0.21513,-0.14381
25327,25488,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,UUDUDMXLLCPOQN-UHFFFAOYSA-N,-3.382,301.89934,-43.32302,536.97609,6.25084,-1136.78154,-0.14418,-0.05953,-1136.82384,-0.15656,-0.07189,1948.837234872,-1213.03326,-0.17757,-0.09232
25328,25489,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,UVNCKBPGERQCFD-UHFFFAOYSA-N,-3.165,274.76492,-16.78247,501.33334,5.95833,-1113.87958,-0.17531,-0.08985,-1113.89039,-0.17905,-0.09327,1687.034235938,-1312.17764,-0.18647,-0.10138
25329,25490,Fc1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,UWBSJJNDDMKIBW-UHFFFAOYSA-N,-5.623,297.37233,-14.95838,529.08109,6.18605,-1411.3215,-0.18795,-0.10123,-1411.33008,-0.1834,-0.09654,2097.318675129,-1136.78093,-0.14319,-0.0615
25330,25491,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4F,UYFIGDUWGBONCV-UHFFFAOYSA-N,-5.357,354.11725,-38.01985,614.1498,6.88419,-2162.41102,-0.19424,-0.11391,-2162.44665,-0.18825,-0.10683,2901.827400629,-2162.42117,-0.19503,-0.12692
25331,25492,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,UYPZGXFQJKAQGR-UHFFFAOYSA-N,-3.327,287.60881,-46.29898,517.58012,6.09166,-1291.35282,-0.15368,-0.06899,-1291.39831,-0.16121,-0.07681,2111.175703204,-1113.87918,-0.17721,-0.09286
25332,25493,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,UZICANROMXGMJS-UHFFFAOYSA-N,-3.245,317.35371,-48.21572,557.75861,6.4214,-1247.38049,-0.14107,-0.05888,-1247.42806,-0.15372,-0.07026,2255.422504557,-2785.82579,-0.21194,-0.132
25333,25494,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,VAGIGJZVJMFIAB-UHFFFAOYSA-N,-5.234,301.1808,-16.80276,541.65352,6.28923,-1510.47142,-0.19112,-0.10624,-1510.48164,-0.1862,-0.102,2253.077662151,-1312.1738,-0.18351,-0.09614
25334,25495,c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VBARNRZESNJLOT-UHFFFAOYSA-N,-2.594,294.72566,-46.58373,526.32925,6.16346,-1366.50943,-0.15743,-0.07069,-1366.55509,-0.16509,-0.07783,2250.370702458,-1103.97624,-0.18006,-0.10441
25335,25496,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VBERSLGMCMGSRJ-UHFFFAOYSA-N,-1.075,391.72988,-47.05863,671.92999,7.35838,-2785.83157,-0.22295,-0.1443,-2785.87967,-0.20108,-0.12668,3862.322230277,-1480.77123,-0.18305,-0.11432
25336,25497,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,VEOMJONWKYQYBS-UHFFFAOYSA-N,-3.065,322.4435,-48.97103,562.88527,6.46347,-1247.37704,-0.13957,-0.05821,-1247.42737,-0.15331,-0.07152,2243.363978398,-2785.83974,-0.20257,-0.14786
25337,25498,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,VHEREYAQLMRDNP-UHFFFAOYSA-N,-1.548,440.97639,-59.2676,743.50608,7.94579,-3409.24369,-0.22433,-0.14754,-3409.30325,-0.20427,-0.12989,4819.703451138,-1669.16396,-0.18734,-0.12986
25338,25499,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,VHMHCJNMXCYXSX-UHFFFAOYSA-N,-4.75,300.87084,-16.73548,540.0882,6.27638,-1510.46384,-0.18795,-0.10303,-1510.47396,-0.18391,-0.09925,2261.929418579,-5279.45936,-0.2443,-0.17594
25339,25500,Oc1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,VHRKHHYMLVRVQB-UHFFFAOYSA-N,-3.356,274.7638,-29.16942,496.67211,5.92007,-1065.8832,-0.16287,-0.07723,-1065.90847,-0.17092,-0.08446,1682.995265954,-1026.17683,-0.15296,-0.07161
25340,25501,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,VICCTUKNSSBYRK-UHFFFAOYSA-N,-5.251,306.97996,-16.30686,548.90945,6.34877,-1609.61467,-0.19344,-0.10851,-1609.62451,-0.18732,-0.10304,2422.311961724,-1480.77801,-0.19268,-0.13464
25341,25502,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,VIULLMNSHNZILF-UHFFFAOYSA-N,-3.233,287.86281,-17.50632,524.05439,6.14479,-1312.17897,-0.18199,-0.0992,-1312.19029,-0.181,-0.09784,1941.130040244,-1141.03979,-0.16345,-0.0788
25342,25503,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,VJXXKCOXWOKAHM-UHFFFAOYSA-N,-3.415,299.86427,-39.63892,532.15184,6.21125,-1136.7787,-0.14991,-0.06307,-1136.81534,-0.16062,-0.07334,1962.452096783,-1136.77572,-0.14715,-0.06248
25343,25504,c1c(N)c(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,VKPDCAYAJIJQCE-UHFFFAOYSA-N,-3.212,447.83369,-45.50803,749.49547,7.99494,-4032.65117,-0.23387,-0.16323,-4032.69576,-0.21031,-0.1425,6171.254917934,-1192.0754,-0.14541,-0.06724
25344,25505,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,VKQITGDTZYDYLK-UHFFFAOYSA-N,-2.62,378.9712,-56.8402,633.37376,7.04196,-1857.55959,-0.19955,-0.15664,-1857.60763,-0.19501,-0.15068,3602.904393346,-970.87433,-0.16552,-0.07851
25345,25506,Oc1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4,VLVOKKZVBVKJKH-UHFFFAOYSA-N,-3.8,281.70117,-17.3822,513.86449,6.06117,-1213.0335,-0.17755,-0.09285,-1213.04464,-0.17899,-0.09419,1813.1891823,-1192.07596,-0.13928,-0.06538
25346,25507,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4,VMKQPKRGLCEUGN-UHFFFAOYSA-N,-3.37,355.37053,-50.90543,617.85787,6.91462,-1669.17279,-0.19172,-0.13661,-1669.21563,-0.19245,-0.13694,3038.304579229,-3409.24702,-0.21438,-0.15513
25347,25508,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VNORPZFPVGZWQB-UHFFFAOYSA-N,-1.628,304.63206,-37.71396,544.92682,6.31609,-1136.77721,-0.14917,-0.0657,-1136.81555,-0.16102,-0.07713,1961.913073786,-1857.54878,-0.19044,-0.13807
25348,25509,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,VNTPQGNNMYDUMX-UHFFFAOYSA-N,-5.313,308.83014,-46.68663,551.61442,6.37097,-1192.07898,-0.14638,-0.06152,-1192.12629,-0.16039,-0.07491,2094.060115095,-1065.88116,-0.16358,-0.07908
25349,25510,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,VOAURCSHMWRCJO-UHFFFAOYSA-N,-5.333,269.32718,-24.73931,490.31165,5.86788,-990.73032,-0.16447,-0.08056,-990.75041,-0.17124,-0.08599,1535.333106161,-1669.17299,-0.19911,-0.15265
25350,25511,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VQOPHTTVMFGOHC-UHFFFAOYSA-N,-3.399,339.20002,-45.03684,596.15498,6.73651,-1480.77231,-0.18689,-0.116,-1480.80947,-0.18697,-0.11705,2546.545698182,-1081.4787,-0.1445,-0.06464
25351,25512,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,VQVBZRZKHZQVDM-UHFFFAOYSA-N,-3.245,457.31754,-47.74707,769.99503,8.16318,-4032.66028,-0.23263,-0.1682,-4032.70602,-0.21164,-0.1469,6032.182781392,-2422.69978,-0.21353,-0.15749
25352,25513,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,VRGNSIRACIFKRK-UHFFFAOYSA-N,-1.622,353.86132,-52.63337,607.8811,6.83274,-1669.15488,-0.21109,-0.14396,-1669.19981,-0.19918,-0.1395,3113.187126306,-1411.3238,-0.18647,-0.10158
25353,25514,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,VRIOAPZSGZRWLX-UHFFFAOYSA-N,-2.596,274.73811,-17.10075,504.00518,5.98026,-1113.88441,-0.17555,-0.09192,-1113.89557,-0.1787,-0.09472,1670.844699648,-1213.03626,-0.18491,-0.09979
25354,25515,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(O)c4O,VSIAWHITMAHJOW-UHFFFAOYSA-N,-3.277,283.69027,-44.79949,513.10435,6.05493,-1216.19168,-0.16516,-0.07963,-1216.23515,-0.17186,-0.08666,1967.946849478,-1026.17784,-0.14654,-0.06654
25355,25516,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,VTSJBAXOHOZLCM-UHFFFAOYSA-N,-3.203,432.58684,-49.5838,732.17179,7.85277,-3409.25446,-0.21906,-0.14198,-3409.30214,-0.20138,-0.12557,4781.889634601,-5279.46811,-0.25101,-0.18255
25356,25517,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,VVPUZZWOBOUGKW-UHFFFAOYSA-N,-3.861,448.79785,-38.33314,762.86595,8.10467,-4032.67379,-0.22693,-0.16407,-4032.70815,-0.20728,-0.14426,5989.180389702,-1136.78083,-0.1486,-0.06461
25357,25518,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,VVSNWAPJFVQXJL-UHFFFAOYSA-N,-3.089,486.92604,-44.81076,828.01584,8.63934,-4656.07742,-0.23922,-0.17435,-4656.11969,-0.21556,-0.15241,7391.402109277,-1113.88616,-0.18047,-0.09659
25358,25519,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VVUKABDAIZJHCP-UHFFFAOYSA-N,-1.61,306.1283,-31.81225,537.78769,6.2575,-1292.36585,-0.18476,-0.12616,-1292.39096,-0.18674,-0.13009,2207.921266901,-1026.17558,-0.16066,-0.0769
25359,25520,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)cc4F,VWQGUVIQIBPYHQ-UHFFFAOYSA-N,-5.333,281.33741,-17.46055,515.50794,6.07466,-1213.03224,-0.18021,-0.09745,-1213.04372,-0.18089,-0.09772,1802.380634838,-1136.78214,-0.13668,-0.05616
25360,25521,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,VXLVFMHUUPKFNU-UHFFFAOYSA-N,-5.579,281.96308,-40.53015,512.48154,6.04982,-1216.20019,-0.15641,-0.07391,-1216.23897,-0.16575,-0.08183,1957.816996742,-1516.81529,-0.1564,-0.06863
25361,25522,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,VYHXZBHRMAIPMG-UHFFFAOYSA-N,-3.345,281.67748,-17.268,510.10771,6.03034,-1213.02806,-0.1799,-0.09381,-1213.03944,-0.18164,-0.09556,1830.944873019,-1136.77915,-0.13885,-0.05971
25362,25523,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,WAGPDIRWLCQDAB-UHFFFAOYSA-N,-2.656,418.80319,-41.62171,717.17868,7.72972,-3409.24186,-0.21559,-0.1473,-3409.28083,-0.20059,-0.13498,4939.765101868,-1292.38504,-0.17515,-0.11886
25363,25524,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4,WARIQGSJTHVRRL-UHFFFAOYSA-N,-5.128,289.8722,-45.3584,519.75276,6.10949,-1291.35283,-0.15738,-0.07061,-1291.39727,-0.16494,-0.07772,2100.322515323,-4656.09061,-0.23877,-0.17557
25364,25525,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,WDYNFFPXZISQGD-UHFFFAOYSA-N,-2.609,290.72693,-45.86797,521.64291,6.125,-1291.35084,-0.15558,-0.07213,-1291.39586,-0.1654,-0.08052,2086.28986235,-1366.50391,-0.15617,-0.07258
25365,25526,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)cc4,WEUCPTDIVIOPLV-UHFFFAOYSA-N,-5.664,294.30089,-16.73666,531.22655,6.20365,-1411.32383,-0.18671,-0.10253,-1411.33413,-0.1835,-0.09969,2095.53239435,-1411.33201,-0.18475,-0.10026
25366,25527,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)C(=O)O,WFDQGFKZDKVFII-UHFFFAOYSA-N,-4.338,346.89242,-45.181,606.03207,6.81757,-1669.16109,-0.19871,-0.13992,-1669.19923,-0.19362,-0.13482,3091.584356315,-1136.78162,-0.14416,-0.05952
25367,25528,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,WFFMUYVJJFSTDT-UHFFFAOYSA-N,-3.863,380.90863,-58.01142,643.66297,7.1264,-1857.55521,-0.1903,-0.15068,-1857.60505,-0.19171,-0.14858,3584.191742156,-1113.87952,-0.1753,-0.08986
25368,25529,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,WFLLYFHRQVKNBS-UHFFFAOYSA-N,-2.514,332.08079,-42.25101,578.79752,6.59406,-1480.76607,-0.19277,-0.13389,-1480.80109,-0.19226,-0.13431,2579.409763581,-1411.32142,-0.18799,-0.10126
25369,25530,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,WGTHXQMVEHGZDT-UHFFFAOYSA-N,-3.383,358.89402,-52.10534,631.81546,7.02917,-1669.17185,-0.18861,-0.13278,-1669.21526,-0.19011,-0.1332,3046.992884675,-2162.41104,-0.19426,-0.11391
25370,25531,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WIISJEYKZBVLOZ-UHFFFAOYSA-N,-0.971,281.54955,-36.76528,510.48617,6.03344,-1216.20221,-0.15717,-0.07347,-1216.23687,-0.16587,-0.08118,1966.951173589,-1291.35284,-0.15366,-0.06897
25371,25532,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)N,WIVHPWQQNOFUNG-UHFFFAOYSA-N,-3.605,284.4027,-41.65868,512.83802,6.05274,-1216.19999,-0.15817,-0.07415,-1216.24003,-0.16479,-0.07968,1938.744762961,-1247.38042,-0.14107,-0.05889
25372,25533,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,WKGZUXXOWQWNIO-UHFFFAOYSA-N,-3.688,284.1521,-37.49661,509.9124,6.02873,-1216.19809,-0.16248,-0.07534,-1216.23323,-0.16895,-0.08157,1966.795996525,-1510.47129,-0.1911,-0.10623
25373,25534,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,WKNDJOJMDKPMEX-UHFFFAOYSA-N,-3.91,464.9787,-54.00136,816.48601,8.54472,-4032.66732,-0.23946,-0.16995,-4032.72122,-0.21298,-0.14862,6079.45873936,-1366.50941,-0.15742,-0.07069
25374,25535,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(c4)N,WLDRTBUTDDSXEG-UHFFFAOYSA-N,-3.347,272.1137,-21.99396,493.70226,5.8957,-970.87976,-0.15836,-0.07574,-970.89563,-0.16485,-0.08228,1552.147018533,-2785.83162,-0.22291,-0.14429
25375,25536,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,WMBKKRHRXVFVDQ-UHFFFAOYSA-N,-3.327,402.2333,-46.45599,652.36821,7.19784,-2785.8236,-0.21085,-0.13017,-2785.86966,-0.19461,-0.11828,3928.003644429,-1247.37694,-0.13959,-0.05824
25376,25537,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)ccc4,WNDKVAZIOAINDF-UHFFFAOYSA-N,-3.87,318.2236,-49.64903,556.68152,6.41256,-1247.37677,-0.14295,-0.06269,-1247.4262,-0.15489,-0.07375,2269.065121139,-3409.24345,-0.22435,-0.14756
25377,25538,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,WOWMNVBPSAUNFP-UHFFFAOYSA-N,-3.203,277.86431,-34.13535,504.48903,5.98423,-1141.03832,-0.16288,-0.07903,-1141.06945,-0.17088,-0.08742,1830.012478022,-1510.46353,-0.18795,-0.10303
25378,25539,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,WQWDGHLSFSCYIE-UHFFFAOYSA-N,-1.669,300.47739,-16.28535,541.48837,6.28787,-1510.4732,-0.18658,-0.10161,-1510.48304,-0.18256,-0.09801,2256.864012604,-1065.88318,-0.16289,-0.07724
25379,25540,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WRIXRJQYHTXWAJ-UHFFFAOYSA-N,-3.294,292.49062,-35.03229,522.159,6.12924,-1081.47787,-0.14678,-0.06492,-1081.51112,-0.15723,-0.07484,1804.79613115,-1609.61449,-0.19341,-0.1085
25380,25541,c1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,WTAFETLLADWYLS-UHFFFAOYSA-N,-4.079,425.13773,-45.73302,720.60645,7.75785,-3409.25594,-0.22518,-0.15356,-3409.29966,-0.20506,-0.13591,4924.970064814,-1312.1789,-0.18205,-0.09924
25381,25542,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,WUEWMORSJPQURE-UHFFFAOYSA-N,-3.39,275.00899,-32.62763,501.18797,5.95713,-1065.88388,-0.16973,-0.08573,-1065.91337,-0.17589,-0.09051,1656.21821529,-1136.77875,-0.14989,-0.06305
25382,25543,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(c4)N,WUISJZVBSOSUPI-UHFFFAOYSA-N,-3.239,482.22543,-50.24137,821.23434,8.58369,-4656.05677,-0.24246,-0.17104,-4656.10606,-0.2163,-0.14785,7378.096123559,-4032.65096,-0.23387,-0.16323
25383,25544,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WVBCNXDNOOHZKJ-UHFFFAOYSA-N,-3.084,310.3398,-46.80708,549.82237,6.35627,-1192.07866,-0.13903,-0.05983,-1192.12597,-0.15316,-0.07314,2106.663100686,-1857.55974,-0.19952,-0.15669
25384,25545,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,WVGFZFMPLCSCPR-UHFFFAOYSA-N,-5.599,300.46443,-16.29647,538.76791,6.26555,-1510.46775,-0.18894,-0.10319,-1510.47774,-0.18498,-0.09996,2274.664244321,-1213.03342,-0.17751,-0.09285
25385,25546,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4,WVJCPBFYWYIUDV-UHFFFAOYSA-N,-5.247,290.71244,-34.60978,522.17268,6.12935,-1081.48438,-0.13997,-0.05667,-1081.51448,-0.15082,-0.068,1818.423894649,-1669.17332,-0.19174,-0.1366
25386,25547,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4,WYLSHZLKMPQSNC-UHFFFAOYSA-N,-3.634,356.84264,-34.93044,580.59688,6.60883,-2162.40739,-0.19968,-0.11754,-2162.44116,-0.1897,-0.1097,3051.419776037,-1136.77724,-0.14917,-0.06571
25387,25548,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,WYNNZRXWSYPSCM-UHFFFAOYSA-N,-0.948,285.22849,-42.0876,515.72133,6.07641,-1216.19782,-0.15641,-0.07516,-1216.23826,-0.16524,-0.08211,1925.992558518,-1192.07904,-0.14638,-0.06151
25388,25549,Nc1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(N)c4N,WYPXSGLVIMAADP-UHFFFAOYSA-N,-3.353,426.3193,-41.96044,733.11792,7.86053,-3409.25762,-0.21504,-0.15757,-3409.29677,-0.20007,-0.14394,4924.474915245,-990.73034,-0.16446,-0.08057
25389,25550,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4,XAILTYAREPOPEC-UHFFFAOYSA-N,-5.318,395.2067,-48.89425,673.52038,7.37143,-2785.82775,-0.21944,-0.13759,-2785.87679,-0.19978,-0.12484,3836.957118299,-1480.77238,-0.18689,-0.11596
25390,25551,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)N,XBBNSHPNWMQMLM-UHFFFAOYSA-N,-3.646,288.68318,-45.71208,519.48729,6.10731,-1291.34792,-0.15465,-0.0708,-1291.393,-0.16263,-0.07879,2114.989200264,-4032.65997,-0.23254,-0.16824
25391,25552,c1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,XBNJPMBVDJGTIN-UHFFFAOYSA-N,-3.165,292.1307,-47.1056,526.79069,6.16725,-1366.5118,-0.15259,-0.06833,-1366.55795,-0.16224,-0.07712,2249.789923255,-1669.15508,-0.21109,-0.14394
25392,25553,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(O)c4O,XBNTXHNEANUVIL-UHFFFAOYSA-N,-2.7,357.73464,-53.5914,613.27352,6.877,-1669.14936,-0.18606,-0.1173,-1669.19505,-0.18882,-0.12107,3095.11408846,-1113.88438,-0.17556,-0.09192
25393,25554,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,XCRZCGVKVGABGS-UHFFFAOYSA-N,-3.343,421.43085,-41.51194,718.08044,7.73712,-3409.26492,-0.22073,-0.1549,-3409.30398,-0.2025,-0.13681,4875.631948007,-1216.19168,-0.16519,-0.07963
25394,25555,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4C(=O)O,XDZKFJGTZFMBQV-UHFFFAOYSA-N,-4.45,286.97291,-16.43703,521.43588,6.12331,-1312.17828,-0.18013,-0.09574,-1312.18867,-0.17983,-0.09553,1959.465128294,-3409.2543,-0.21902,-0.14186
25395,25556,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,XEIQJDJWNQMSQM-UHFFFAOYSA-N,-1.082,310.33618,-28.36215,552.68702,6.37978,-1538.99589,-0.18503,-0.10094,-1539.02028,-0.18212,-0.09747,2078.876103213,-4032.67345,-0.22686,-0.16387
25396,25557,Oc1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4O,XESNTSAGAZLQOK-UHFFFAOYSA-N,-3.286,300.03932,-38.64871,536.62139,6.24793,-1136.78005,-0.14927,-0.0668,-1136.81678,-0.16037,-0.07739,1942.634367625,-4656.07757,-0.23927,-0.17185
25397,25558,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,XFPHUKJTRFNFQB-UHFFFAOYSA-N,-5.602,317.01145,-44.47609,557.27202,6.4174,-1247.38082,-0.14408,-0.0606,-1247.42348,-0.15487,-0.07116,2262.744663237,-1292.3659,-0.18471,-0.12618
25398,25559,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,XFRJESLOWAHVLT-UHFFFAOYSA-N,-3.357,375.55987,-59.31382,632.91604,7.0382,-1857.54469,-0.21954,-0.15616,-1857.59652,-0.20537,-0.14849,3610.432626651,-1213.03222,-0.18025,-0.09747
25399,25560,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,XGAVRBIKSZUESO-UHFFFAOYSA-N,-4.844,283.07732,-44.99104,511.61246,6.04269,-1216.19551,-0.16313,-0.07834,-1216.23966,-0.16911,-0.08401,1951.75794196,-1216.20019,-0.15641,-0.0739
25400,25561,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4,XHAMPOYEHWRIAQ-UHFFFAOYSA-N,-5.727,323.97372,-37.67886,571.50332,6.5342,-1480.77419,-0.19218,-0.14692,-1480.80507,-0.18942,-0.13838,2621.907171792,-1213.028,-0.1799,-0.09382
25401,25562,c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,XHVWBOAYISMQNP-UHFFFAOYSA-N,-2.699,289.52754,-26.6375,522.95454,6.13577,-1103.97509,-0.17795,-0.09358,-1103.99533,-0.18009,-0.0982,1748.288587554,-3409.24169,-0.21555,-0.1473
25402,25563,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,XJLKLLNNFREFNM-UHFFFAOYSA-N,-3.587,427.3158,-42.29258,741.6923,7.9309,-3409.25758,-0.2144,-0.15698,-3409.2971,-0.19906,-0.14305,4912.853141334,-1291.35282,-0.15737,-0.07061
25403,25564,Nc1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,XLJFNHFZKGYHBJ-UHFFFAOYSA-N,-3.22,336.01004,-46.38317,592.73643,6.70845,-1480.76471,-0.19754,-0.12343,-1480.80448,-0.1924,-0.12318,2516.482093429,-1291.3508,-0.15558,-0.07213
25404,25565,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)cc(F)c4F,XLVHQYSLCAUTEG-UHFFFAOYSA-N,-5.667,272.51326,-29.5475,496.13603,5.91567,-1065.88575,-0.16403,-0.07884,-1065.91201,-0.172,-0.08591,1691.598879108,-1411.32381,-0.18671,-0.10254
25405,25566,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,XMRHLENWTNZHES-UHFFFAOYSA-N,-3.423,287.87741,-17.16886,521.35058,6.1226,-1312.17598,-0.18212,-0.09785,-1312.18686,-0.18131,-0.09685,1953.518591087,-1669.16129,-0.19869,-0.1399
25406,25568,Nc1c(N)c(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,XNRJRZARSHMCIF-UHFFFAOYSA-N,-3.216,395.93441,-88.65132,690.7004,7.51242,-1886.66541,-0.23821,-0.21905,-1886.75204,-0.25718,-0.22979,3582.916959666,-1480.76613,-0.19275,-0.13391
25407,25569,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XOBIOIWFCQOECR-UHFFFAOYSA-N,-1.617,270.62766,-42.77727,501.69817,5.96132,-944.73311,-0.22321,-0.19559,-944.77543,-0.23549,-0.20911,1439.272229066,-1669.17213,-0.18859,-0.13277
25408,25570,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,XOPBATVSRDWATE-UHFFFAOYSA-N,-5.689,258.4083,-30.52591,481.5446,5.79593,-954.6468,-0.22243,-0.20065,-954.67522,-0.2313,-0.21125,1346.436392973,-1216.20222,-0.15715,-0.07346
25409,25571,Oc1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,XPTVSDBKIZCAJK-UHFFFAOYSA-N,-4.182,301.08574,-64.95548,548.92096,6.34887,-1088.1908,-0.15049,-0.13448,-1088.26769,-0.17462,-0.15823,1866.727821882,-1216.19999,-0.15818,-0.07415
25410,25572,Fc1cc(F)c(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,XQUFCKRMCBQAEP-UHFFFAOYSA-N,-5.82,251.44197,-31.79664,470.81427,5.70786,-855.50542,-0.22062,-0.19253,-855.53482,-0.23303,-0.20524,1212.614718317,-1216.19806,-0.16247,-0.07535
25411,25573,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,XRBRFDBJRCAICA-UHFFFAOYSA-N,-5.579,258.29361,-31.00414,482.14651,5.80087,-954.65462,-0.22084,-0.1976,-954.68314,-0.23091,-0.20822,1334.94826034,-4032.66703,-0.23945,-0.16992
25412,25574,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,XRKZBTONCZGDJI-UHFFFAOYSA-N,-3.539,265.399,-55.95362,492.22978,5.88362,-1056.98923,-0.19327,-0.17358,-1057.04635,-0.20566,-0.18893,1594.125267449,-970.87958,-0.15835,-0.07574
25413,25575,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,XRPGDGPYZILJBZ-UHFFFAOYSA-N,-1.089,255.08663,-48.49989,476.01847,5.75057,-906.66985,-0.20628,-0.17724,-906.72,-0.22367,-0.19311,1336.056965131,-2785.82369,-0.21085,-0.13019
25414,25576,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,XSQPEDPWJUTZHK-UHFFFAOYSA-N,-3.289,275.32616,-58.49931,507.52805,6.00917,-1207.31187,-0.19074,-0.17085,-1207.37018,-0.20335,-0.18545,1874.285945089,-1247.37621,-0.14295,-0.06268
25415,25577,c1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,XUILOJMGMVERQO-UHFFFAOYSA-N,-5.341,282.62902,-63.484,522.75584,6.13414,-977.58784,-0.15821,-0.14365,-977.66164,-0.17773,-0.16343,1597.460909117,-1141.03829,-0.16288,-0.07903
25416,25578,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)cc4C(=O)O,XUJDGOVWIFAUMZ-UHFFFAOYSA-N,-3.391,260.56216,-58.39894,485.02949,5.82453,-981.82892,-0.19799,-0.17108,-981.89055,-0.2166,-0.18788,1450.194619147,-1510.47293,-0.18659,-0.10163
25417,25579,Nc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(c4)N,XVAHHVGMANWWRY-UHFFFAOYSA-N,-3.54,346.36412,-71.52302,616.21839,6.90116,-1509.89204,-0.23413,-0.21015,-1509.96265,-0.24759,-0.22164,2624.175525641,-1081.47792,-0.14676,-0.06492
25418,25580,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,XVWXREUVOAIDRN-UHFFFAOYSA-N,-3.333,283.76897,-66.17281,531.01052,6.20188,-977.5939,-0.14353,-0.14149,-977.67159,-0.16,-0.15834,1617.595430957,-3409.25586,-0.22525,-0.15365
25419,25581,c1c(O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,XWMLWBGVARDGGU-UHFFFAOYSA-N,-4.049,414.3998,-53.57105,717.84905,7.73523,-3249.9855,-0.27454,-0.24852,-3250.03761,-0.2639,-0.23605,4343.727481507,-1065.88392,-0.16973,-0.08573
25420,25582,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(c4)C(=O)O,XWXFLYFRBIRNNB-UHFFFAOYSA-N,-3.644,414.51721,-53.69758,717.59841,7.73317,-3249.99543,-0.27747,-0.25053,-3250.04615,-0.26693,-0.23705,4269.878931029,-4656.05626,-0.24246,-0.17094
25421,25583,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,XXDOLIMVVIUPLQ-UHFFFAOYSA-N,-1.091,293.9141,-50.68542,536.93656,6.25052,-1133.12347,-0.229,-0.20302,-1133.17072,-0.2377,-0.21437,1785.855924907,-1192.0787,-0.13903,-0.05984
25422,25584,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)ccc4C(=O)O,XXRHNUNUHSDDNP-UHFFFAOYSA-N,-3.159,265.5134,-59.38105,492.63939,5.88698,-1056.99402,-0.1935,-0.17114,-1057.05555,-0.20955,-0.1862,1587.013184937,-1510.4676,-0.18891,-0.10317
25423,25585,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4F,XYYKBHHWNZAURD-UHFFFAOYSA-N,-5.026,271.07215,-29.8037,501.2143,5.95735,-1152.94274,-0.22707,-0.20551,-1152.96894,-0.23309,-0.21262,1599.17251885,-1081.48441,-0.13999,-0.05669
25424,25586,Oc1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,YCUDIXTZXPYVNF-UHFFFAOYSA-N,-3.752,336.20018,-45.82675,602.67353,6.79,-2003.17363,-0.25273,-0.22614,-2003.21751,-0.25031,-0.22228,2477.390260191,-2162.40745,-0.1997,-0.11756
25425,25587,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,YEFBODRMRSYBET-UHFFFAOYSA-N,-1.638,444.61494,-58.30628,745.77814,7.96443,-3873.35401,-0.26728,-0.24287,-3873.41279,-0.25834,-0.23708,5630.55914186,-1216.19781,-0.15641,-0.07516
25426,25588,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,YHZMILBFAAINGE-UHFFFAOYSA-N,-1.124,343.56959,-69.19909,616.68788,6.90502,-1509.89687,-0.23722,-0.2131,-1509.96138,-0.24804,-0.22315,2579.965082049,-3409.25742,-0.21503,-0.15767
25427,25589,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YJAHYWAIKCZFDV-UHFFFAOYSA-N,-1.085,282.60171,-67.69189,520.67153,6.11703,-977.58652,-0.16431,-0.13988,-977.66625,-0.18466,-0.16104,1584.477209626,-2785.82783,-0.21945,-0.13759
25428,25590,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(cc4)C(=O)O,YKPPTPHOBLXSON-UHFFFAOYSA-N,-4.433,451.96087,-52.40583,746.27102,7.96848,-3873.38262,-0.28058,-0.26017,-3873.43384,-0.26824,-0.24087,5565.212388307,-1291.34795,-0.15466,-0.07083
25429,25591,c1cc(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,YKVYPXSSUOYXSG-UHFFFAOYSA-N,-5.355,255.08221,-44.9495,476.56302,5.75504,-906.66911,-0.19797,-0.18453,-906.71383,-0.21181,-0.19772,1340.597100845,-1366.51178,-0.15258,-0.06832
25430,25592,c1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)cc4O,YLPKUTMRSGOQHY-UHFFFAOYSA-N,-3.679,254.66302,-36.5839,476.82926,5.75723,-906.67141,-0.20444,-0.19264,-906.70466,-0.21343,-0.20325,1354.374892705,-1669.14961,-0.18608,-0.11734
25431,25593,Fc1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)ccc4F,YLSCITMNUQIBKD-UHFFFAOYSA-N,-5.11,270.94931,-30.58016,501.15556,5.95687,-1152.95212,-0.22685,-0.20262,-1152.97901,-0.23423,-0.20951,1582.600439248,-3409.26475,-0.22078,-0.15496
25432,25594,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,YLSSPMLGAJIDNP-UHFFFAOYSA-N,-1.672,369.66547,-50.38365,647.9884,7.16189,-2626.58594,-0.26115,-0.23337,-2626.63281,-0.25558,-0.22903,3298.729494526,-1312.17819,-0.18016,-0.09576
25433,25595,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,YMEALUGKSDEVOY-UHFFFAOYSA-N,-3.591,322.60173,-62.08092,589.63158,6.68297,-1321.5137,-0.23343,-0.20804,-1321.57463,-0.2477,-0.21871,2169.518320217,-1538.99595,-0.18507,-0.10096
25434,25596,Oc1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,YMSXRTAOZCAJAH-UHFFFAOYSA-N,-3.585,337.84704,-52.93174,605.30593,6.81161,-2003.16901,-0.24737,-0.2182,-2003.21944,-0.25018,-0.22108,2397.896549049,-1136.78014,-0.14926,-0.0668
25435,25597,Fc1c(F)c(F)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,YOHCFXSPSNVTDC-UHFFFAOYSA-N,-5.483,272.89931,-53.54508,506.88584,6.0039,-922.27732,-0.17203,-0.15936,-922.33922,-0.18631,-0.1751,1475.890428258,-1247.38029,-0.14408,-0.06062
25436,25598,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,YOXBOEBQSLVHHN-UHFFFAOYSA-N,-3.392,320.20115,-60.70209,580.00675,6.60398,-1321.50861,-0.23085,-0.20591,-1321.56737,-0.23933,-0.21777,2232.719148379,-1857.54479,-0.21951,-0.15619
25437,25599,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,YPNHXPTWOVNGNY-UHFFFAOYSA-N,-3.34,270.43033,-61.16733,499.918,5.94671,-1132.15002,-0.1903,-0.16829,-1132.21304,-0.20438,-0.18438,1724.303362504,-1216.19552,-0.16306,-0.07825
25438,25600,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(cc4)C(=O)O,YTJBWHQDZNQXIF-UHFFFAOYSA-N,-3.745,260.00403,-45.32674,484.05313,5.81651,-981.83186,-0.19808,-0.18343,-981.87683,-0.20802,-0.19459,1483.722576414,-1480.77425,-0.19197,-0.14704
25439,25601,c1cc(C(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,YTZIMELFXZDJBV-UHFFFAOYSA-N,-3.327,273.68175,-57.11911,506.74139,6.00271,-922.28611,-0.15933,-0.15154,-922.3515,-0.18084,-0.16955,1472.302268214,-1103.9751,-0.17795,-0.09359
25440,25602,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4O,YUJKEPRTDYCPRB-UHFFFAOYSA-N,-3.647,264.04417,-52.74875,493.14736,5.89115,-866.97199,-0.17465,-0.16032,-867.03282,-0.1907,-0.17642,1340.405804242,-3409.25758,-0.21443,-0.15697
25441,25603,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,YWUXVZFXRHNVLB-UHFFFAOYSA-N,-3.442,260.49023,-54.67433,485.15486,5.82555,-981.83144,-0.19489,-0.17641,-981.88768,-0.20988,-0.19076,1459.470228166,-1480.76479,-0.19739,-0.12354
25442,25604,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)c(c4)O,YWWKAOSYXRCOLN-UHFFFAOYSA-N,-3.649,368.19289,-43.59249,645.24176,7.13935,-2626.58958,-0.26473,-0.24068,-2626.63043,-0.25545,-0.23006,3396.738554553,-1065.88574,-0.16402,-0.07883
25443,25605,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YXSZUUKYKVBMHW-UHFFFAOYSA-N,-1.107,291.60863,-68.87843,535.51148,6.23882,-1032.89117,-0.15438,-0.13898,-1032.97305,-0.17383,-0.15859,1727.537413038,-1312.17593,-0.18213,-0.09787
25444,25607,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,ZABMXOCLKGZSMN-UHFFFAOYSA-N,-2.597,260.04821,-42.92802,483.83285,5.81471,-981.82915,-0.1944,-0.19209,-981.86986,-0.20447,-0.20082,1486.983576397,-1886.66552,-0.2382,-0.21911
25445,25608,Nc1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)cc(N)c4N,ZBEWGFRGPJHYLN-UHFFFAOYSA-N,-3.057,263.84215,-46.03719,490.9008,5.87271,-866.97172,-0.17675,-0.16795,-867.02236,-0.18986,-0.18294,1353.285031452,-944.73318,-0.2232,-0.19558
25446,25609,Oc1cc(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,ZBZDROODHIWQKJ-UHFFFAOYSA-N,-3.707,264.29353,-56.07663,492.19076,5.8833,-866.96139,-0.17355,-0.17292,-867.03968,-0.19461,-0.18813,1352.669210757,-954.64689,-0.22243,-0.20065
25447,25610,c1c(F)cc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,ZCLPAGRPAPGWPE-UHFFFAOYSA-N,-5.683,284.56825,-28.29086,530.087,6.1943,-1351.23054,-0.22958,-0.21628,-1351.25473,-0.23178,-0.21939,1886.099146333,-1088.19078,-0.15052,-0.1344
25448,25611,c1c(N)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4,ZCNLYRVGNGLZOX-UHFFFAOYSA-N,-3.243,343.31107,-69.4195,613.75422,6.88094,-1509.89936,-0.24053,-0.21415,-1509.9635,-0.25047,-0.22333,2539.975657145,-954.65465,-0.2209,-0.1976
25449,25612,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ZEZYWGWHDXWDFZ-UHFFFAOYSA-N,-1.61,265.38176,-52.99686,492.97611,5.88974,-1056.99411,-0.19241,-0.17709,-1057.04673,-0.20484,-0.18986,1600.372027828,-1056.98924,-0.19297,-0.17357
25450,25613,c1cc(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)O,ZFGYDMZVJMHVCW-UHFFFAOYSA-N,-4.187,277.45061,-29.3264,511.14645,6.03886,-1252.09283,-0.23108,-0.20784,-1252.11808,-0.23596,-0.21296,1727.032482216,-906.66991,-0.20669,-0.17722
25451,25614,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZHAIAYOGGWTZCP-UHFFFAOYSA-N,-1.087,265.49686,-56.84382,493.05952,5.89043,-1056.99131,-0.19029,-0.17268,-1057.04891,-0.20469,-0.18826,1590.079799056,-1207.31186,-0.19074,-0.17089
25452,25615,Nc1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)cc4N,ZHZQGDMOZLDMJS-UHFFFAOYSA-N,-3.331,257.66252,-31.63862,480.43757,5.78684,-954.65289,-0.22299,-0.19493,-954.68141,-0.23381,-0.20588,1332.684850054,-977.58784,-0.15822,-0.1436
25453,25616,Fc1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(F)c(F)c(F)c4F,ZIVKVUJIOFOWAP-UHFFFAOYSA-N,-5.555,283.49948,-66.08883,522.95408,6.13576,-977.59345,-0.15063,-0.13537,-977.66961,-0.17372,-0.15825,1593.935935918,-981.82899,-0.19812,-0.17108
25454,25617,c1ccc(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)cc4N,ZJRGXIKDVBGBSI-UHFFFAOYSA-N,-3.381,265.43917,-49.75141,495.05521,5.9068,-1056.98913,-0.18804,-0.1854,-1057.03678,-0.20009,-0.19617,1611.47731395,-1509.89356,-0.23404,-0.21017
25455,25618,O=S(=O)(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4,ZKIJBNJDHBTMNM-UHFFFAOYSA-N,-2.555,258.47405,-31.27147,481.81145,5.79812,-954.64377,-0.21833,-0.20101,-954.67302,-0.22821,-0.21137,1348.873108472,-977.59394,-0.1435,-0.14148
25456,25619,c1c(O)c(O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(c4)O,ZLWOOHSIMKYYBV-UHFFFAOYSA-N,-3.344,292.2561,-65.49608,535.17189,6.23603,-1032.89228,-0.15069,-0.13506,-1032.9688,-0.17425,-0.15833,1729.094445311,-3249.98555,-0.27452,-0.2485
25457,25620,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(cc4)S(=O)(=O)O,ZMBNSTAEDRWOMW-UHFFFAOYSA-N,-1.647,251.55126,-31.09692,470.55824,5.70576,-855.4984,-0.21941,-0.1953,-855.52758,-0.23078,-0.20795,1223.976412996,-3249.99547,-0.27746,-0.25054
25458,25621,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,ZMBSMFKYIYHQCO-UHFFFAOYSA-N,-2.529,317.00396,-60.72887,572.3612,6.54124,-1321.50736,-0.2311,-0.2066,-1321.56422,-0.23899,-0.21739,2236.209428164,-1133.12358,-0.22936,-0.20316
25459,25622,Oc1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)c(O)cc4,ZOSLMYSFJUDSJZ-UHFFFAOYSA-N,-3.607,284.04623,-28.21891,521.45129,6.12343,-1351.23289,-0.23327,-0.21308,-1351.25677,-0.23653,-0.2164,1877.908100054,-1056.99404,-0.19364,-0.17116
25460,25623,c1c(O)c(O)c(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(O)c(O)c4O,ZPIVGWHGGZUUCO-UHFFFAOYSA-N,-3.352,292.51585,-68.98189,534.49424,6.23047,-1032.89797,-0.13823,-0.13723,-1032.97938,-0.15756,-0.15552,1750.620242527,-1152.94283,-0.22732,-0.20549
25461,25624,O=C(O)c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZQFUGKQPIBIONV-UHFFFAOYSA-N,-3.382,273.09734,-63.95557,505.62769,5.99357,-922.27538,-0.17621,-0.14889,-922.35112,-0.19428,-0.16834,1448.11700658,-2003.17374,-0.25264,-0.22615
25462,25625,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,ZQNDMUQSSNSIMF-UHFFFAOYSA-N,-1.606,254.48437,-46.94131,475.86355,5.7493,-811.66235,-0.19712,-0.17102,-811.71643,-0.21556,-0.18586,1214.068296211,-3873.3542,-0.26746,-0.24286
25463,25626,c1ccc(F)c(c12)c(O)c(o2)-c(c3O)oc(c34)cc(F)c(F)c4F,ZTNHYLYTEMUZLL-UHFFFAOYSA-N,-5.509,349.01172,-73.22768,616.39159,6.90259,-1509.88851,-0.23102,-0.20816,-1509.965,-0.2535,-0.2204,2627.225277702,-1509.89892,-0.23718,-0.21321
25464,25627,c1cc(S(=O)(=O)O)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cccc4,ZTZXZLRWJDAOJL-UHFFFAOYSA-N,-3.278,264.80701,-30.24062,491.36426,5.87651,-1053.7957,-0.22527,-0.20322,-1053.82332,-0.2326,-0.21184,1468.844516218,-977.58658,-0.1643,-0.13995
25465,25628,c1cc(N)cc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(N)c(N)c4N,ZUKMEZQEVSQVIQ-UHFFFAOYSA-N,-3.368,346.27837,-71.46955,617.65522,6.91296,-1509.89306,-0.23442,-0.21031,-1509.96362,-0.24904,-0.22173,2646.466410356,-3873.38264,-0.28063,-0.2601
25466,25629,c1cc(N)c(N)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(N)c(N)c(N)c4N,ZVGGKURWMCAVRB-UHFFFAOYSA-N,-3.234,264.55431,-31.057,491.30976,5.87607,-1053.80232,-0.22283,-0.20014,-1053.83018,-0.23137,-0.20905,1457.975525013,-906.66914,-0.19834,-0.18443
25467,25630,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ZVQAKPHXTMAXJH-UHFFFAOYSA-N,-3.287,260.48398,-49.86637,485.03159,5.82454,-981.82653,-0.1874,-0.18487,-981.87587,-0.20048,-0.19683,1470.616774865,-906.67141,-0.20447,-0.19252
25468,25631,c1c(O)cc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)cc(c4)O,ZVXPGFVJVCXJGX-UHFFFAOYSA-N,-3.488,406.22648,-48.51107,678.13617,7.40931,-3249.97334,-0.2664,-0.24428,-3250.02013,-0.25677,-0.23333,4535.854470476,-1152.95218,-0.22701,-0.20259
25469,25632,c1ccc(C(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(C(=O)O)c4C(=O)O,ZVZDYMSQKXYBIS-UHFFFAOYSA-N,-3.674,264.39492,-58.90588,491.61199,5.87855,-866.97004,-0.17433,-0.15407,-867.03887,-0.1917,-0.17253,1325.165562313,-2626.58603,-0.26116,-0.23335
25470,25633,c1cccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)C(=O)O,ZWIHCSJFUPHJGV-UHFFFAOYSA-N,-4.349,270.53998,-56.04792,501.83424,5.96244,-1132.15629,-0.185,-0.17629,-1132.21137,-0.19587,-0.18777,1741.866248506,-1321.51342,-0.23346,-0.20801
25471,25634,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(c4)S(=O)(=O)O,ZXHDBQZYIPUYAY-UHFFFAOYSA-N,-1.646,291.59507,-61.30504,532.31455,6.21258,-1032.88779,-0.15571,-0.14562,-1032.96223,-0.17448,-0.16236,1754.230786674,-2003.16914,-0.2474,-0.21819
25472,25635,O=C(O)c(c1)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)cc(C(=O)O)c(c4)C(=O)O,ZYGPCOZYJWQYLD-UHFFFAOYSA-N,-3.724,346.15608,-69.76507,620.67855,6.93777,-1509.89996,-0.23736,-0.2134,-1509.9661,-0.24729,-0.22347,2600.523561006,-922.27732,-0.1721,-0.15934
25473,25636,c1ccc(O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(O)ccc4,ZYSAARFVJVAICI-UHFFFAOYSA-N,-4.124,264.81039,-30.32915,492.31137,5.88429,-1053.79251,-0.22421,-0.20287,-1053.81991,-0.23256,-0.21177,1475.549976447,-1321.50751,-0.23099,-0.206
25474,25637,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c(o2)-c(c3O)oc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZZZDYTQVGWVCLO-UHFFFAOYSA-N,-1.098,366.31434,-79.13895,650.20308,7.18007,-1698.28311,-0.2391,-0.21722,-1698.35641,-0.25153,-0.22612,3036.444298731,-1132.15004,-0.19041,-0.1683
25475,25638,Fc1c(F)ccc(c12)c(O)c(o2)-c(c3O)oc(c34)ccc(F)c4F,ZZZKQGQGJOHEDT-UHFFFAOYSA-N,-5.594,436.75645,-51.511,731.6328,7.84835,-3873.37319,-0.27671,-0.25117,-3873.42283,-0.26576,-0.23983,5517.666118277,-981.83189,-0.19833,-0.18346
25476,25640,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,AAHWICOJLQRVSY-YPKPFQOOSA-N,-2.563,270.4613,-53.97464,500.00989,5.94747,-1132.15602,-0.18388,-0.18146,-1132.20787,-0.19483,-0.19085,1755.259712548,-866.97199,-0.17505,-0.16038
25477,25641,OC(=O)c1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,ABBAWXCEANBIIV-UHFFFAOYSA-N,-2.961,381.15175,-49.28128,671.11304,7.35167,-2626.58539,-0.26756,-0.24401,-2626.63336,-0.25528,-0.23015,3387.353621391,-981.83147,-0.1949,-0.17633
25478,25642,Fc1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)ccc4,ABIXEOQCLQQCNE-BUHFOSPRSA-N,-3.418,319.89968,-61.31221,578.41482,6.59092,-1321.51026,-0.23508,-0.20767,-1321.5693,-0.24703,-0.21828,2164.878438876,-2626.58965,-0.26475,-0.24065
25479,25643,Nc1c(N)c(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)c(N)c(c4)N,ACPDHDPFWSWMSG-BUHFOSPRSA-N,-4.178,270.96141,-30.14605,501.61184,5.96061,-1152.95078,-0.2303,-0.20255,-1152.97693,-0.2374,-0.20961,1586.509153583,-1032.89122,-0.15448,-0.13907
25480,25644,c1cc(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,AEZRZXKMXJZZQB-UHFFFAOYSA-N,-3.495,272.8597,-56.51698,505.02858,5.98865,-922.28055,-0.17493,-0.15824,-922.3509,-0.19225,-0.17067,1481.626931522,-3873.39774,-0.28687,-0.26092
25481,25645,Fc1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,AFHNCKGBHHEAKA-BUHFOSPRSA-N,-3.634,289.5485,-35.00315,531.2707,6.20402,-1379.76493,-0.23879,-0.21319,-1379.798,-0.23827,-0.21433,1791.27054812,-981.82922,-0.19453,-0.19192
25482,25646,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AGADUCQQNCUUBM-UHFFFAOYSA-N,-0.857,449.78629,-57.38403,762.36988,8.1006,-3873.37847,-0.28105,-0.25618,-3873.43407,-0.26923,-0.24117,5455.570031315,-866.97169,-0.17672,-0.16805
25483,25647,Oc1c(O)c(O)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(O)cc4,AIUPISFSNPMXCL-YPKPFQOOSA-N,-2.963,282.57855,-57.18817,519.74949,6.10947,-977.58232,-0.15865,-0.14974,-977.64834,-0.1806,-0.16875,1605.175066722,-866.96143,-0.17313,-0.17313
25484,25648,c1c(O)c(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,AMVRXTVNCBQQJM-UHFFFAOYSA-N,-3.087,368.9823,-79.85112,656.93904,7.23535,-1698.28619,-0.23923,-0.21766,-1698.36144,-0.25262,-0.22667,3048.352646471,-1351.23072,-0.22992,-0.2163
25485,25649,Oc1c(O)c(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)c(O)c(c4)O,AOIDGVGETOOFJY-BUHFOSPRSA-N,-3.176,381.3374,-49.1907,668.6609,7.33155,-2626.58478,-0.26909,-0.24402,-2626.63278,-0.25602,-0.23019,3356.917607352,-1509.90054,-0.24057,-0.21431
25486,25650,Nc1cc(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)c(N)cc4,AOOWJGNUEGEGEH-BUHFOSPRSA-N,-4.352,368.05509,-43.6784,642.42217,7.11621,-2626.5794,-0.26206,-0.23846,-2626.62167,-0.25436,-0.22896,3453.258955746,-1056.99415,-0.1929,-0.17687
25487,25651,c1c(F)c(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,APCCGYJNOYDEJC-UHFFFAOYSA-N,-4.158,346.01539,-71.7244,623.62987,6.96199,-1509.89338,-0.2372,-0.21144,-1509.96354,-0.25132,-0.22183,2580.436296415,-1252.09292,-0.23123,-0.20782
25488,25652,c1c(O)c(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)cc4,APRQBZNHADQKOF-UHFFFAOYSA-N,-3.146,281.85994,-64.45211,519.18628,6.10484,-977.57721,-0.16537,-0.14937,-977.65308,-0.183,-0.16867,1586.966501003,-1056.99136,-0.19097,-0.17257
25489,25653,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,AWNRJPZUCDTCTM-UHFFFAOYSA-N,-2.852,372.27203,-79.7432,659.84036,7.25916,-1698.28729,-0.23925,-0.21691,-1698.36453,-0.25499,-0.22704,3057.611781015,-954.65293,-0.22333,-0.19494
25490,25654,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)ccc4N,AYEOHYSGNJOFSK-UHFFFAOYSA-N,-4.394,392.38555,-89.38678,689.40615,7.5018,-1886.66528,-0.24021,-0.21963,-1886.74992,-0.25358,-0.22959,3572.019355618,-977.59341,-0.15066,-0.13534
25491,25655,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BJGOJMZCKGTQJL-BUHFOSPRSA-N,-1.407,367.36331,-78.57453,654.69508,7.21693,-1698.27919,-0.23695,-0.21675,-1698.35214,-0.24795,-0.22583,3109.25638156,-1056.98919,-0.1883,-0.18516
25492,25656,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BLAMMAXAOLIGAQ-UHFFFAOYSA-N,-1.251,292.46704,-67.65203,534.42852,6.22993,-1032.8979,-0.14377,-0.13434,-1032.97604,-0.16494,-0.15597,1738.325008848,-954.64393,-0.21832,-0.20104
25493,25657,OC(=O)c(c1)c(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,BOKROJHTGUJELL-UHFFFAOYSA-N,-2.96,284.36152,-28.3517,525.90102,6.15995,-1351.23939,-0.23189,-0.21238,-1351.26325,-0.2363,-0.21594,1873.860897346,-1032.89227,-0.15072,-0.13499
25494,25658,Oc1cc(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,BPRBVBBMPLIISG-UHFFFAOYSA-N,-3.018,391.10093,-88.22017,688.12619,7.4913,-1886.65851,-0.23777,-0.21895,-1886.74148,-0.25052,-0.22883,3620.151733188,-855.49847,-0.21941,-0.19529
25495,25659,Fc1c(F)c(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)ccc4,BRFGUXLKFWBRAB-BUHFOSPRSA-N,-3.932,389.31235,-89.21197,685.6828,7.47124,-1886.66466,-0.23982,-0.22021,-1886.74748,-0.25234,-0.22921,3556.472483493,-1321.50638,-0.231,-0.20656
25496,25660,O=S(=O)(O)c1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,BUJNFMUQPUNQKP-BUHFOSPRSA-N,-2.86,264.21389,-30.34667,490.49061,5.86934,-1053.79389,-0.22696,-0.20027,-1053.8207,-0.23526,-0.20938,1470.244368656,-1351.23304,-0.2331,-0.21309
25497,25661,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)S(=O)(=O)O,BZGSHLQJPNBECS-UHFFFAOYSA-N,-0.992,273.88934,-63.15908,508.94178,6.02077,-922.28544,-0.16464,-0.14345,-922.35918,-0.18466,-0.16338,1458.420448367,-1032.89804,-0.13841,-0.13703
25498,25662,Nc1c(N)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(N)cc4,CCXSCCVWZXIQIP-BUHFOSPRSA-N,-3.974,270.53201,-41.22758,500.50745,5.95155,-944.73999,-0.22572,-0.19896,-944.77782,-0.23609,-0.21111,1410.053580695,-922.27547,-0.17641,-0.14894
25499,25663,OC(=O)c1c(C(=O)O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,CGCBKPVBUHMPMA-UHFFFAOYSA-N,-2.865,299.84986,-70.84065,546.15931,6.3262,-1088.18531,-0.15404,-0.14261,-1088.26717,-0.17233,-0.16318,1868.889325729,-811.66235,-0.19749,-0.17095
25500,25664,Nc1cc(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,CLYWLBQLMDCKKT-UHFFFAOYSA-N,-4.253,257.92746,-31.10166,480.43563,5.78682,-954.64587,-0.22306,-0.19799,-954.67445,-0.23323,-0.20862,1343.291539918,-1509.88902,-0.2311,-0.20822
25501,25665,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CNPALOCQOXSTJW-UHFFFAOYSA-N,-1.131,401.55874,-47.52741,690.28812,7.50904,-3250.00025,-0.27659,-0.24764,-3250.04332,-0.26735,-0.237,4259.68554957,-1053.79578,-0.22527,-0.20318
25502,25666,Oc1cccc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(O)cc4,CPGFWOXUQVCNMA-YPKPFQOOSA-N,-3.165,265.54017,-50.29394,496.7837,5.92099,-1056.99452,-0.18854,-0.18574,-1057.04236,-0.199,-0.19642,1620.238219642,-1509.89406,-0.23445,-0.21035
25503,25667,Oc1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)ccc4,CTYVLMAIPNSAQG-BUHFOSPRSA-N,-3.128,323.01342,-39.71399,570.29198,6.52426,-2003.16652,-0.24215,-0.21867,-2003.20445,-0.24088,-0.22018,2617.341919826,-1053.80237,-0.22313,-0.20014
25504,25668,Fc1c(F)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,DALLETBJQJRVTN-UHFFFAOYSA-N,-4.109,284.83573,-28.31359,528.1911,6.17874,-1351.23929,-0.23241,-0.21446,-1351.26417,-0.23563,-0.2178,1877.43800756,-981.82658,-0.18762,-0.18482
25505,25669,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)S(=O)(=O)O,DAMBIEUDGYWRRL-UHFFFAOYSA-N,-1.502,367.48312,-80.34263,653.3609,7.20599,-1698.27131,-0.23451,-0.21391,-1698.3489,-0.24954,-0.22419,3157.058031375,-3249.97344,-0.26645,-0.24425
25506,25670,OC(=O)c1cc(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)ccc4,DBTZZPCFHPZHQG-BUHFOSPRSA-N,-3.004,265.47864,-49.99121,493.93596,5.89762,-1056.99024,-0.19207,-0.1801,-1057.03841,-0.20306,-0.19338,1603.039954523,-866.97006,-0.1744,-0.15419
25507,25671,c1cc(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,DEAWHXHVSPFWGA-YPKPFQOOSA-N,-2.547,341.45842,-70.07834,613.43718,6.87834,-1509.88477,-0.23208,-0.20962,-1509.95103,-0.24042,-0.22027,2722.91652776,-1132.15633,-0.18494,-0.17611
25508,25672,Nc1c(N)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)ccc4,DFAMZACUTGZQKB-BUHFOSPRSA-N,-4.024,264.71171,-30.8422,491.51504,5.87775,-1053.80303,-0.22406,-0.20035,-1053.83075,-0.23297,-0.2089,1456.703675971,-1032.88771,-0.1559,-0.14553
25509,25673,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,DFTQUHNMXOLUIR-UHFFFAOYSA-N,-2.975,264.39963,-31.50004,491.56219,5.87814,-1053.80924,-0.22785,-0.19727,-1053.83704,-0.23689,-0.20617,1445.881350751,-1509.90149,-0.23744,-0.21337
25510,25674,Oc1c(O)c(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,DFYKZCCQLIYLMC-UHFFFAOYSA-N,-3.173,260.45857,-51.97629,486.37546,5.83557,-981.82936,-0.1949,-0.17746,-981.88161,-0.20763,-0.19222,1462.856459881,-1053.79262,-0.22404,-0.20289
25511,25675,Oc1cc(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,DGQSCFIIHUSCRV-UHFFFAOYSA-N,-3.127,369.86349,-79.04539,653.39502,7.20627,-1698.28244,-0.23822,-0.21565,-1698.35834,-0.24991,-0.22634,3090.006235843,-1698.2833,-0.23923,-0.21717
25512,25676,Nc1cc(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)ccc4,DHIJCSLNXLGRBR-BUHFOSPRSA-N,-4.037,275.89486,-59.87662,511.80979,6.04431,-1207.29836,-0.18136,-0.17856,-1207.36011,-0.19548,-0.19156,1897.604999688,-3873.37328,-0.27669,-0.25115
25513,25677,Nc1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(N)cc4,DIUHHNCREVXVMA-BUHFOSPRSA-N,-3.628,301.46257,-69.21512,546.36259,6.32787,-1088.19567,-0.13731,-0.13624,-1088.27827,-0.15722,-0.15519,1892.399390763,-1152.94238,-0.22667,-0.20802
25514,25678,Oc1cc(O)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(O)cc4,DLQUNPRNLJFHCB-YPKPFQOOSA-N,-3.139,259.91949,-46.20392,483.20269,5.80953,-981.82985,-0.20161,-0.17978,-981.87575,-0.20957,-0.19408,1476.870028557,-1132.15606,-0.18399,-0.18134
25515,25679,O=S(=O)(O)c1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,DSSWITZJBIYKEG-UHFFFAOYSA-N,-1.371,319.83505,-59.56262,577.50838,6.58348,-1321.51744,-0.23669,-0.21074,-1321.57179,-0.24537,-0.22009,2127.441373637,-2626.58545,-0.26753,-0.24396
25516,25680,Nc1cc(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,DVAHVADVKBXDEH-UHFFFAOYSA-N,-4.257,263.92289,-53.27349,491.18661,5.87506,-866.9757,-0.1855,-0.16032,-867.03848,-0.20396,-0.17559,1344.355415996,-1321.5092,-0.23517,-0.20776
25517,25681,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,DXFSHZNKYPFDJA-UHFFFAOYSA-N,-1.134,393.41003,-89.31281,697.27718,7.5664,-1886.66264,-0.23862,-0.22044,-1886.74728,-0.25322,-0.22959,3588.144962913,-1152.95084,-0.23015,-0.20255
25518,25682,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)ccc4,DZXBRXWXAHHGCJ-UHFFFAOYSA-N,-3.129,282.82926,-63.04206,520.00553,6.11157,-977.58011,-0.16116,-0.1431,-977.654,-0.18228,-0.16414,1590.295670526,-922.28055,-0.17492,-0.15822
25519,25683,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)ccc4F,FANDUYXVPUJCEC-UHFFFAOYSA-N,-3.887,343.07781,-71.38079,617.77059,6.9139,-1509.89189,-0.23481,-0.21104,-1509.96044,-0.24834,-0.22136,2638.738872246,-1379.76508,-0.2388,-0.21323
25520,25684,Nc1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)ccc4,FDEVJTURDWYIDO-BUHFOSPRSA-N,-3.882,275.3681,-57.01931,506.30768,5.99915,-1207.31487,-0.18735,-0.17376,-1207.37081,-0.19856,-0.18574,1884.216785321,-3873.37857,-0.28107,-0.25614
25521,25685,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,FHCYDUXBGBOHDR-UHFFFAOYSA-N,-3.899,317.94598,-72.63094,571.95621,6.53791,-1198.79338,-0.15227,-0.14148,-1198.87478,-0.17059,-0.16189,2180.03148858,-977.58229,-0.15996,-0.14923
25522,25686,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)ccc4F,FILDZXHOYPQBNN-UHFFFAOYSA-N,-4.05,296.85383,-26.30259,547.63795,6.33834,-1549.52127,-0.23859,-0.22052,-1549.54199,-0.23849,-0.22066,2174.389165939,-1698.28635,-0.23933,-0.21762
25523,25687,OC(=O)c(c1)c(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,FJMOLSPBSRKILD-UHFFFAOYSA-N,-3.018,277.80731,-30.04567,513.14491,6.05526,-1252.09832,-0.22725,-0.20746,-1252.12435,-0.23293,-0.21262,1721.311204098,-2626.58481,-0.26907,-0.24401
25524,25688,Oc1cc(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)c(O)cc4,FLAURRPZWYBINU-BUHFOSPRSA-N,-3.08,255.06911,-39.30986,477.12431,5.75965,-906.66521,-0.19645,-0.1932,-906.70156,-0.20578,-0.20408,1355.108528637,-2626.57945,-0.26205,-0.23845
25525,25689,Fc1c(F)c(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)cc4,FOYBCIOIBPKFGC-BUHFOSPRSA-N,-4.122,254.99986,-44.88,475.90033,5.7496,-906.67203,-0.20656,-0.183,-906.71724,-0.21954,-0.19578,1345.016830299,-1509.89467,-0.2372,-0.21143
25526,25690,Oc1c(O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,FQQIMGHYESPCKJ-UHFFFAOYSA-N,-3.094,260.04266,-46.62287,484.33456,5.81882,-981.83435,-0.19472,-0.18434,-981.88017,-0.20824,-0.19548,1474.192100154,-977.57728,-0.1657,-0.14944
25527,25691,c1c(F)c(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,FQYUOCKVLMYURP-UHFFFAOYSA-N,-3.725,323.13084,-39.98419,575.73378,6.56892,-2003.17649,-0.24543,-0.22124,-2003.21309,-0.24182,-0.2213,2561.923113418,-1698.28741,-0.23928,-0.21696
25528,25692,Nc1cc(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)cc(c4)N,FTCNPNYLZMAVIS-BUHFOSPRSA-N,-4.228,369.57558,-50.09856,643.05002,7.12137,-2626.57641,-0.25773,-0.23096,-2626.62462,-0.2543,-0.22799,3361.659616563,-1886.66541,-0.24035,-0.21962
25529,25693,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)cc4,FXGQCXYBLRMGDD-UHFFFAOYSA-N,-3.09,278.42454,-29.39457,515.53862,6.07491,-1252.09773,-0.2271,-0.20984,-1252.12357,-0.23239,-0.21505,1729.387010968,-1698.27934,-0.23693,-0.21673
25530,25694,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,FZCHNJBDUYXVAF-UHFFFAOYSA-N,-3.368,270.41808,-52.57562,499.9048,5.9466,-1132.14844,-0.1846,-0.18269,-1132.19911,-0.19756,-0.19381,1747.382757267,-1032.89791,-0.14367,-0.13442
25531,25695,Nc1c(N)c(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)cc(c4)N,GCVQDKREJSCPRW-BUHFOSPRSA-N,-4.442,320.21143,-60.92426,582.36254,6.62332,-1321.50911,-0.23214,-0.20655,-1321.56839,-0.24536,-0.21799,2196.354139582,-1351.23952,-0.23163,-0.21239
25532,25696,Fc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,GFYZTXWHHYPIQN-UHFFFAOYSA-N,-3.184,274.08928,-61.96786,509.65798,6.02665,-922.27819,-0.15222,-0.15162,-922.35154,-0.17026,-0.16848,1468.918440159,-1886.65865,-0.23786,-0.21896
25533,25697,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,GGPGRJOPSODGJA-UHFFFAOYSA-N,-2.971,334.78606,-38.423,597.32698,6.74613,-2003.17688,-0.25544,-0.23286,-2003.21345,-0.24221,-0.2225,2591.793072168,-1886.66482,-0.23985,-0.22013
25534,25698,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)cc4,GJXXRZHCRIBBGO-UHFFFAOYSA-N,-4.217,264.97872,-48.11765,492.91199,5.88922,-1056.99248,-0.19645,-0.18127,-1057.03924,-0.20805,-0.19384,1609.381623725,-1053.79397,-0.22713,-0.20027
25535,25699,Nc1cc(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)ccc4N,GMDNPDOLFBXSEI-UHFFFAOYSA-N,-4.383,271.76243,-29.94894,502.50292,5.96793,-1152.9428,-0.22385,-0.20876,-1152.97005,-0.22965,-0.2151,1601.135970286,-922.28545,-0.16473,-0.14341
25536,25700,c1c(N)c(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)cc4,GNCCJCTXKOMNJP-UHFFFAOYSA-N,-3.899,265.53228,-52.31333,492.17633,5.88318,-1056.99265,-0.18538,-0.18367,-1057.04391,-0.19809,-0.19394,1609.049134113,-944.74008,-0.22565,-0.19896
25537,25701,c1cc(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,GPWBAOANWBHPBZ-UHFFFAOYSA-N,-3.399,309.32082,-72.73135,559.9913,6.43972,-1143.49908,-0.14275,-0.13432,-1143.58357,-0.16313,-0.1545,2031.929770425,-1088.18542,-0.15402,-0.14269
25538,25702,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)ccc4C(=O)O,GQDLASLUDATVTE-UHFFFAOYSA-N,-2.806,401.47717,-47.82399,687.28567,7.4844,-3249.98977,-0.27271,-0.24513,-3250.03471,-0.26405,-0.2357,4341.701292131,-954.64595,-0.22299,-0.19803
25539,25703,Fc1c(F)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)ccc4,GQJGDFGCQZIQAS-BUHFOSPRSA-N,-3.621,260.009,-43.40262,485.34174,5.82709,-981.83258,-0.20003,-0.18505,-981.87405,-0.21066,-0.19672,1478.012968074,-3250.00029,-0.27659,-0.24765
25540,25704,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)ccc4,GZSGZJTTWROKSI-YPKPFQOOSA-N,-2.878,284.31655,-28.61177,523.26865,6.13835,-1351.23949,-0.23149,-0.21258,-1351.26383,-0.23477,-0.21608,1869.83274911,-1056.99458,-0.18854,-0.18575
25541,25705,Fc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,HALKZPFNNOCHGM-UHFFFAOYSA-N,-3.761,263.10244,-53.36211,488.75312,5.85508,-866.96491,-0.1936,-0.16459,-867.02774,-0.20917,-0.18067,1334.692047999,-2003.16664,-0.24216,-0.21868
25542,25706,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)cc4,HAOSAKTYPFNXMN-UHFFFAOYSA-N,-3.147,281.97296,-59.81876,518.31938,6.09773,-977.57645,-0.17066,-0.15738,-977.6493,-0.18969,-0.16902,1617.284817361,-1351.23939,-0.23254,-0.21425
25543,25707,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cccc4S(=O)(=O)O,HBIUCOQYFQIQBI-YPKPFQOOSA-N,-1.295,290.86792,-27.22284,535.53529,6.23902,-1450.38014,-0.2352,-0.21768,-1450.40278,-0.23647,-0.21934,2024.54256797,-1698.27145,-0.23454,-0.21391
25544,25708,c1cc(N)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(N)cc4,HEMBLSGYCZTTKE-BUHFOSPRSA-N,-3.558,359.71661,-44.58374,624.16273,6.96636,-2626.56213,-0.24884,-0.22684,-2626.60478,-0.24347,-0.22534,3585.902606163,-1056.99029,-0.19224,-0.17983
25545,25709,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)cc(c4)O,HJPSXZKUPJLUGU-YPKPFQOOSA-N,-3.273,265.04903,-30.69566,494.43042,5.90168,-1053.80981,-0.22752,-0.19947,-1053.83727,-0.23587,-0.20834,1452.576310284,-1509.88611,-0.23204,-0.20965
25546,25710,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)ccc4,HLUYYFQGECQZJP-UHFFFAOYSA-N,-4.354,309.41849,-69.51895,559.46236,6.43538,-1143.49306,-0.14721,-0.13592,-1143.57383,-0.16859,-0.15771,2022.673924605,-1053.8031,-0.22404,-0.20031
25547,25711,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)C(=O)O,HOGISJRCJCYMDW-YPKPFQOOSA-N,-2.888,271.29071,-30.46172,503.82213,5.97875,-1152.9585,-0.22924,-0.20208,-1152.98501,-0.23594,-0.20923,1578.351930638,-1053.80925,-0.22795,-0.19728
25548,25712,Fc1cc(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,HPRFDQXTOZSETB-UHFFFAOYSA-N,-3.746,255.52715,-53.15056,477.10451,5.75949,-906.66617,-0.19919,-0.17659,-906.72186,-0.21613,-0.19267,1325.823240901,-981.8294,-0.195,-0.17745
25549,25713,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,HSGZHGDQBHVRCU-UHFFFAOYSA-N,-3.096,250.09066,-42.85473,468.6989,5.6905,-831.5082,-0.20968,-0.18308,-831.55183,-0.22631,-0.19809,1214.235525663,-1698.28254,-0.23824,-0.21567
25550,25714,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HVKNKYNIVXQCAJ-BUHFOSPRSA-N,-1.22,369.59072,-78.85995,660.16172,7.2618,-1698.28393,-0.23967,-0.21661,-1698.35892,-0.25301,-0.22646,3039.328696256,-1207.2984,-0.18135,-0.17819
25551,25715,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)ccc4,HXUVPMWVNMAPHW-YPKPFQOOSA-N,-3.984,291.50438,-67.47301,536.18051,6.24431,-1032.88486,-0.16359,-0.1388,-1032.96504,-0.1844,-0.16064,1719.047676601,-1088.19572,-0.13747,-0.13607
25552,25716,Oc1cc(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)ccc4O,HXYAUGDCWMFSND-UHFFFAOYSA-N,-3.193,265.53443,-54.40025,493.27224,5.89217,-1056.98839,-0.18208,-0.18084,-1057.0425,-0.1966,-0.19335,1598.474559321,-981.82988,-0.20134,-0.17978
25553,25717,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)ccc4,HZZTYJRSFWNHDF-BUHFOSPRSA-N,-1.513,265.25376,-30.76994,493.20908,5.89165,-1053.8022,-0.21916,-0.20318,-1053.83045,-0.22782,-0.21149,1462.788994953,-1321.5161,-0.2368,-0.21086
25554,25718,OC(=O)c1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,IHXRTGKSPJRSAX-UHFFFAOYSA-N,-2.857,282.83389,-63.26133,523.22266,6.13797,-977.57849,-0.15101,-0.15058,-977.65428,-0.17056,-0.16855,1595.282701937,-866.97569,-0.18566,-0.16032
25555,25719,Fc1c(F)c(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,IIGODRULGCDVKN-BUHFOSPRSA-N,-4.071,265.56948,-63.67927,492.27923,5.88402,-1056.99063,-0.19697,-0.16573,-1057.05816,-0.21677,-0.18341,1577.064150939,-1886.66279,-0.23864,-0.22043
25556,25720,Nc1cc(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,IJVPJMNWDGFEBZ-UHFFFAOYSA-N,-3.948,265.36112,-30.26874,498.20877,5.93269,-1053.7938,-0.22223,-0.20622,-1053.82183,-0.22956,-0.2146,1475.643660789,-977.58006,-0.16125,-0.14301
25557,25721,O=S(=O)(O)c1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,INEUVCBQHRXFPY-UHFFFAOYSA-N,-3.12,393.58365,-90.75705,686.06928,7.47442,-1886.65454,-0.2359,-0.21727,-1886.74327,-0.25258,-0.22783,3630.665856182,-1509.89362,-0.23493,-0.21097
25558,25722,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,IQHACTYCCOTPAE-BUHFOSPRSA-N,-1.205,296.55814,-51.45023,543.43902,6.30388,-1133.12683,-0.22937,-0.20342,-1133.17619,-0.23807,-0.21472,1788.606523942,-1207.31487,-0.18744,-0.17367
25559,25723,Nc1c(N)c(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)ccc4,IQIUCLMXYBSFHK-BUHFOSPRSA-N,-4.409,286.23212,-66.99891,526.75818,6.16698,-1357.60547,-0.17574,-0.17111,-1357.67627,-0.18962,-0.18697,2186.431582148,-1198.79345,-0.15234,-0.14158
25560,25724,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)cc(c4)C(=O)O,ISPNUAIWKKJOAJ-BUHFOSPRSA-N,-3.094,382.63868,-55.63483,674.56001,7.37996,-2626.58253,-0.26409,-0.23693,-2626.63609,-0.25556,-0.22935,3290.180334584,-1549.52149,-0.23861,-0.22053
25561,25725,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)S(=O)(=O)O,IUOJTKKIAJCKJK-UHFFFAOYSA-N,-1.423,254.21798,-39.73027,476.31127,5.75298,-811.66192,-0.1957,-0.17909,-811.705,-0.20662,-0.19255,1228.152636355,-1252.09839,-0.22748,-0.20739
25562,25726,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)ccc4,IWDFOTZKTZHPDC-BUHFOSPRSA-N,-1.367,275.60187,-56.21213,510.0866,6.03016,-1207.31825,-0.18051,-0.17595,-1207.37232,-0.19011,-0.18601,1890.973688876,-906.66526,-0.19582,-0.19325
25563,25727,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,IWWJTHBIUFEXQA-YPKPFQOOSA-N,-1.15,471.35768,-58.00999,782.7106,8.26753,-4496.7661,-0.28362,-0.25771,-4496.82301,-0.27479,-0.24484,6697.999514858,-906.67206,-0.2066,-0.18292
25564,25728,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,IXDBEECOFFXGMP-UHFFFAOYSA-N,-2.847,277.56809,-29.46363,512.36419,6.04886,-1252.08997,-0.22906,-0.20784,-1252.11508,-0.23535,-0.21297,1733.187878378,-981.83438,-0.19555,-0.18394
25565,25729,Nc1c(N)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,IXGQJUJUOVKINK-UHFFFAOYSA-N,-4.258,292.6275,-65.30525,533.98572,6.2263,-1032.88754,-0.14196,-0.1406,-1032.96353,-0.16242,-0.1608,1742.323803389,-2003.17661,-0.24535,-0.22124
25566,25730,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)cc(c4)C(=O)O,IYKJUWLMCOKINW-YPKPFQOOSA-N,-3.078,283.70861,-65.24549,521.62261,6.12484,-977.58949,-0.14225,-0.14147,-977.66507,-0.16269,-0.16099,1606.563498569,-2626.5765,-0.25777,-0.23096
25567,25731,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,IZHPFRNXLGMWTK-YPKPFQOOSA-N,-2.746,296.55718,-51.59648,542.76858,6.29838,-1133.12688,-0.23118,-0.20385,-1133.17632,-0.24293,-0.21498,1765.041140739,-1252.0978,-0.22713,-0.20975
25568,25732,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,IZNJERFOWPJEPB-UHFFFAOYSA-N,-1.28,322.66095,-61.87399,586.20159,6.65482,-1321.51156,-0.23422,-0.2078,-1321.57231,-0.24497,-0.21868,2160.143598513,-1132.14842,-0.18498,-0.18256
25569,25733,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)C(=O)O,JICJBRUIAYGTQM-UHFFFAOYSA-N,-2.947,270.5052,-53.59754,501.10645,5.95647,-1132.15357,-0.1862,-0.17849,-1132.20542,-0.19679,-0.18979,1745.837248812,-1321.50737,-0.23219,-0.20666
25570,25734,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)cc(c4)N,JIZQWEVIONVOIO-YPKPFQOOSA-N,-4.425,260.11272,-50.08682,483.8985,5.81524,-981.83266,-0.19442,-0.1787,-981.88332,-0.21056,-0.19254,1465.672735906,-922.2782,-0.15175,-0.15174
25571,25735,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)cc(F)c4,JOGWHCZOYAWBKQ-UHFFFAOYSA-N,-4.215,509.8168,-59.65693,810.40871,8.49484,-5120.15452,-0.29207,-0.26889,-5120.21425,-0.27949,-0.25153,8128.447989396,-2003.17693,-0.25545,-0.23287
25572,25736,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,JRDKOBHTADDCDF-UHFFFAOYSA-N,-2.694,277.22698,-29.79957,511.12484,6.03868,-1252.1014,-0.23263,-0.20478,-1252.12662,-0.23823,-0.21021,1714.856315315,-1056.99247,-0.19648,-0.18126
25573,25737,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JURZSEOZEYVCBI-BUHFOSPRSA-N,-2.669,369.19173,-81.35878,652.02679,7.19504,-1698.2779,-0.23642,-0.21438,-1698.35735,-0.25218,-0.22492,3087.344245564,-1152.94292,-0.22383,-0.20874
25574,25739,Nc1cc(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(N)cc4,JVUFEMRWAQDBMR-BUHFOSPRSA-N,-3.938,334.69942,-39.32218,596.70389,6.74101,-2003.17773,-0.25849,-0.23403,-2003.21553,-0.25076,-0.22336,2556.62551412,-1143.4991,-0.14308,-0.13422
25575,25740,c1cc(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,JWKYXAMNMHNXEO-UHFFFAOYSA-N,-3.161,265.17752,-30.32993,493.52988,5.89429,-1053.8022,-0.22338,-0.2027,-1053.82975,-0.23163,-0.21158,1464.471934308,-3249.98978,-0.27271,-0.24514
25576,25741,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,JXARAINVGZKCEV-UHFFFAOYSA-N,-4.201,300.62549,-66.40316,548.79292,6.34782,-1088.19085,-0.15059,-0.13994,-1088.27039,-0.16993,-0.15882,1882.639800095,-981.8326,-0.2002,-0.18496
25577,25742,Fc1c(F)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,JXDWSVUZLBIZHV-UHFFFAOYSA-N,-3.536,275.90118,-61.79428,509.8526,6.02824,-1207.30228,-0.17865,-0.17181,-1207.36668,-0.19211,-0.18647,1885.538383453,-1351.23962,-0.2318,-0.21253
25578,25743,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,JZZAWXJXTUTKAB-UHFFFAOYSA-N,-1.058,282.83552,-65.1377,522.90932,6.1354,-977.5815,-0.15104,-0.15019,-977.65932,-0.1689,-0.16666,1608.475147978,-866.965,-0.19371,-0.16459
25579,25744,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)ccc4O,KBAAVLFUQIJKCN-UHFFFAOYSA-N,-3.143,437.98446,-107.39467,762.11657,8.09852,-2263.42431,-0.24207,-0.22482,-2263.52506,-0.25442,-0.23433,4711.243533225,-977.57679,-0.172,-0.15569
25580,25745,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,KIHPWGQTZXVDJE-UHFFFAOYSA-N,-1.734,300.46388,-70.22579,546.20022,6.32654,-1088.19389,-0.1477,-0.13656,-1088.27488,-0.1685,-0.15779,1881.921263078,-1450.3803,-0.23504,-0.21763
25581,25746,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)cc4F,KIZUVJRQMVDNKU-YPKPFQOOSA-N,-4.202,348.80676,-72.17134,622.41243,6.952,-1509.89645,-0.23426,-0.21167,-1509.96886,-0.25357,-0.2224,2592.95993395,-2626.56231,-0.2488,-0.22682
25582,25747,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)ccc4,KJAIZRKDHCEGCM-UHFFFAOYSA-N,-2.805,296.62397,-53.43628,545.09987,6.31751,-1133.12018,-0.22824,-0.20065,-1133.17416,-0.24407,-0.21313,1797.511091285,-1053.80983,-0.22748,-0.19947
25583,25748,Oc1c(O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)c(O)cc4,KJZJZXRHOJMFKR-BUHFOSPRSA-N,-2.976,270.88432,-60.92278,501.17755,5.95705,-1132.13512,-0.17734,-0.17344,-1132.19923,-0.19158,-0.18953,1740.767734873,-1143.49301,-0.14726,-0.13583
25584,25749,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,KRNGHHNBGGYNFP-UHFFFAOYSA-N,-2.672,428.13185,-54.10656,725.01594,7.79404,-3249.99274,-0.28198,-0.259,-3250.04626,-0.26652,-0.23733,4368.864515784,-1152.95853,-0.22938,-0.20208
25585,25750,Fc1c(F)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,KRVWKDFGQATAHP-BUHFOSPRSA-N,-3.854,296.70429,-53.09542,545.90332,6.3241,-1133.11786,-0.22598,-0.19994,-1133.17144,-0.23711,-0.21286,1811.346125764,-906.66622,-0.19922,-0.17658
25586,25751,c1c(F)c(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)cc4,KSXQNQQYRVZPBI-UHFFFAOYSA-N,-4.108,271.54371,-29.91198,503.69733,5.97773,-1152.95189,-0.22829,-0.20482,-1152.97848,-0.23556,-0.2118,1589.763656398,-831.50826,-0.20977,-0.1831
25587,25752,Oc1c(O)ccc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(O)cc4,KTKLEPWOVTUKSL-YPKPFQOOSA-N,-3.133,335.95851,-45.01781,601.54529,6.78075,-2003.17319,-0.24907,-0.22549,-2003.21606,-0.2419,-0.22175,2543.075655306,-1698.28405,-0.23966,-0.21668
25588,25753,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,KVUFBKDQDJXAEI-YPKPFQOOSA-N,-3.078,271.22738,-30.05314,501.18607,5.95712,-1152.94463,-0.22764,-0.20578,-1152.97144,-0.23392,-0.21237,1593.865710304,-1032.88489,-0.16362,-0.13886
25589,25754,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)ccc4O,KVZJHDMKALHHHF-UHFFFAOYSA-N,-3.303,265.09092,-47.60924,492.33216,5.88446,-1056.99247,-0.19151,-0.18452,-1057.0385,-0.20221,-0.19416,1616.875186985,-1056.98845,-0.1827,-0.18066
25590,25755,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)ccc4N,KWQKUELVGJDSAP-UHFFFAOYSA-N,-4.315,271.54394,-29.94117,503.5668,5.97666,-1152.95014,-0.22536,-0.20473,-1152.97681,-0.2326,-0.21156,1592.425004128,-1053.8023,-0.21919,-0.20317
25591,25756,Oc1c(O)c(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,KXLDKHSOYULQFX-UHFFFAOYSA-N,-3.127,265.47535,-55.68801,492.68674,5.88737,-1056.99532,-0.1913,-0.17611,-1057.05147,-0.2048,-0.18903,1596.274920065,-977.57856,-0.15108,-0.1507
25592,25757,OC(=O)c(c1)c(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)C(=O)O,LAPYUIHWPICXKP-UHFFFAOYSA-N,-2.905,278.04512,-29.0547,513.11748,6.05504,-1252.09168,-0.23017,-0.21013,-1252.11737,-0.23483,-0.21512,1733.689608392,-1056.99068,-0.19701,-0.16577
25593,25758,Nc1cc(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,LCCMDCRSLPGONL-UHFFFAOYSA-N,-3.677,291.56309,-63.3812,535.37572,6.23771,-1032.88668,-0.15687,-0.1424,-1032.96082,-0.17758,-0.163,1732.622804113,-1053.7939,-0.22219,-0.2062
25594,25759,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)cc(c4)C(=O)O,LDJQUCSKGOLUPA-UHFFFAOYSA-N,-2.696,258.26999,-30.8301,482.85919,5.80671,-954.65297,-0.22362,-0.19736,-954.68106,-0.23388,-0.20828,1339.076807177,-1886.65469,-0.2359,-0.21727
25595,25760,Nc1c(N)c(N)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(N)cc4,LHCKFLFBEIIFLK-YPKPFQOOSA-N,-4.366,249.63605,-34.18898,467.56094,5.68117,-831.51073,-0.2082,-0.19128,-831.54251,-0.2181,-0.20382,1228.342496196,-1133.12692,-0.22934,-0.20342
25596,25761,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)ccc4,LIIPYRCGCNZYQG-BUHFOSPRSA-N,-2.827,342.95082,-69.62356,612.80638,6.87316,-1509.89892,-0.23697,-0.21397,-1509.96293,-0.24671,-0.22313,2599.191095186,-1357.60547,-0.17576,-0.17115
25597,25762,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(O)c(O)c(c4)O,LLTZWGVGHOZPAT-BUHFOSPRSA-N,-3.382,290.88632,-67.30242,534.0663,6.22696,-1032.88073,-0.15603,-0.14428,-1032.95917,-0.17307,-0.16381,1737.692421915,-2626.58261,-0.26409,-0.2369
25598,25763,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)c(N)c4N,LLURHJXTMIPARV-UHFFFAOYSA-N,-4.12,320.14297,-59.4676,582.39973,6.62362,-1321.51586,-0.2338,-0.20956,-1321.57076,-0.24443,-0.21993,2161.010166239,-811.66195,-0.19521,-0.17913
25599,25764,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)ccc4,LRZDYVKVOUHQBC-UHFFFAOYSA-N,-1.477,281.75924,-69.38234,518.43634,6.09869,-977.57725,-0.17447,-0.14419,-977.65999,-0.19816,-0.16487,1573.622281159,-1207.31829,-0.18063,-0.17568
25600,25765,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)c(F)c4F,LUDGRCBFEZZZLD-UHFFFAOYSA-N,-4.412,343.82967,-68.90901,622.09735,6.94941,-1509.89623,-0.23473,-0.21203,-1509.96095,-0.24641,-0.22295,2613.945295986,-4496.76626,-0.28358,-0.25763
25601,25766,Fc1cc(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,LXUAFUOJRZBHOF-UHFFFAOYSA-N,-4.009,291.19186,-42.41702,532.41673,6.21342,-1379.75924,-0.2316,-0.20485,-1379.79951,-0.23763,-0.21313,1720.926464953,-1252.0901,-0.22877,-0.20788
25602,25767,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,LZDOBMGKTAYSGE-UHFFFAOYSA-N,-3.155,427.57495,-59.41101,744.65406,7.95521,-3249.99051,-0.2792,-0.25335,-3250.04846,-0.26656,-0.23699,4277.029730085,-1032.88756,-0.14096,-0.14075
25603,25768,Oc1cc(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,MCRKQUGUESKHOV-UHFFFAOYSA-N,-3.139,277.7793,-29.35545,514.32627,6.06496,-1252.09912,-0.23226,-0.20728,-1252.12426,-0.23708,-0.21265,1722.77618312,-977.58945,-0.1419,-0.14161
25604,25769,Oc1cc(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)ccc4,MDVLCVXVVMSQET-BUHFOSPRSA-N,-3.228,283.75032,-28.2588,521.29415,6.12214,-1351.243,-0.23577,-0.2099,-1351.26644,-0.23913,-0.21375,1863.037936099,-1133.12698,-0.23119,-0.20384
25605,25770,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,MEWOJJPCXMILEH-UHFFFAOYSA-N,-1.582,282.59146,-59.4983,518.39909,6.09838,-977.58884,-0.15583,-0.14876,-977.66011,-0.17378,-0.16544,1614.026902111,-1321.51044,-0.23398,-0.20783
25606,25771,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,MFDUWHKQTRMZHA-BUHFOSPRSA-N,-1.6,519.92799,-56.67531,817.08848,8.54966,-5120.1708,-0.29829,-0.27652,-5120.22746,-0.27967,-0.25391,8153.909058943,-1132.15365,-0.18648,-0.1782
25607,25772,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)cc(F)c4,MICIEQLOEITWOF-YPKPFQOOSA-N,-4.065,280.77255,-61.39737,514.94818,6.07006,-1282.4617,-0.17773,-0.17283,-1282.52583,-0.19125,-0.18467,2037.804590348,-981.83271,-0.19529,-0.17864
25608,25773,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)c(c4)O,MNJPUHIOWSTGIQ-UHFFFAOYSA-N,-3.189,271.91783,-29.80823,504.01271,5.98032,-1152.95765,-0.22742,-0.20456,-1152.98393,-0.23393,-0.21175,1585.246160764,-5120.15469,-0.292,-0.26882
25609,25774,OC(=O)c1c(C(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)ccc4,MNQCQYPWHJFZBB-BUHFOSPRSA-N,-3.048,273.87622,-59.16714,503.84533,5.97894,-922.2812,-0.15705,-0.15613,-922.35198,-0.17401,-0.17125,1484.3676415,-1252.10145,-0.23263,-0.20478
25610,25775,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)cc4,MOGMDBDTPWFGMM-UHFFFAOYSA-N,-4.016,346.17141,-69.728,622.80326,6.95521,-1509.90097,-0.23729,-0.21359,-1509.96723,-0.24864,-0.22353,2587.777513206,-1698.27804,-0.23643,-0.21438
25611,25777,Oc1c(O)c(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)ccc4,MYLBDMLONZJBEX-BUHFOSPRSA-N,-2.994,278.56049,-29.19287,516.96912,6.08665,-1252.08903,-0.22621,-0.21349,-1252.11519,-0.23043,-0.21817,1741.593750758,-2003.17781,-0.25852,-0.23404
25612,25778,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)cc4,NDPYOJORQBZYTH-UHFFFAOYSA-N,-4.052,280.74213,-62.48328,516.81538,6.08539,-1282.45784,-0.17643,-0.17057,-1282.52223,-0.19024,-0.18585,2029.233890458,-1053.80225,-0.22351,-0.20267
25613,25779,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)cc(c4)O,NENNKOKWINWZQT-UHFFFAOYSA-N,-3.028,277.66551,-28.80173,518.28075,6.09741,-1252.082,-0.23085,-0.21082,-1252.10677,-0.2346,-0.21605,1747.052217908,-1088.19079,-0.15079,-0.13985
25614,25780,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)cc4N,NGJXFSMGHUHPNN-UHFFFAOYSA-N,-4.291,490.80736,-62.25596,793.78321,8.3584,-4496.76588,-0.28149,-0.25809,-4496.82761,-0.27002,-0.24473,6797.393329343,-1207.30234,-0.17917,-0.17159
25615,25781,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NJXSXJMCDZUHDM-UHFFFAOYSA-N,-1.247,272.91849,-53.90399,504.44285,5.98385,-922.27465,-0.18316,-0.1582,-922.33802,-0.20148,-0.17438,1473.98789579,-977.58152,-0.15086,-0.15014
25616,25782,Oc1c(O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)ccc4,NNGMLYUUEBAFJR-BUHFOSPRSA-N,-3.215,301.32942,-69.73326,547.70454,6.33889,-1088.20321,-0.13789,-0.13259,-1088.28414,-0.1578,-0.15322,1886.204457172,-2263.42452,-0.24211,-0.22485
25617,25783,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)c(F)c4,NNIUJKNRVVQSDK-YPKPFQOOSA-N,-4.128,478.69061,-55.68842,759.60843,8.07794,-4496.76042,-0.27677,-0.25354,-4496.81578,-0.26664,-0.24358,6863.334656403,-1088.19389,-0.14781,-0.13656
25618,25784,c1c(N)c(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,NRZJGOGSHPUORZ-UHFFFAOYSA-N,-3.7,263.32332,-48.515,489.52431,5.86141,-866.96361,-0.18775,-0.17044,-867.02019,-0.19967,-0.18487,1346.563141817,-1509.89796,-0.23428,-0.21163
25619,25785,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,NSCLEONUQHOLQU-UHFFFAOYSA-N,-4.255,301.23216,-67.02339,547.57766,6.33785,-1088.197,-0.14409,-0.13439,-1088.27548,-0.16585,-0.15638,1876.512105103,-1133.12026,-0.2283,-0.20065
25620,25786,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)cc4F,NUZFJPDSQAKKOX-UHFFFAOYSA-N,-4.201,401.36838,-47.63447,683.03447,7.44951,-3249.98078,-0.26919,-0.24286,-3250.02688,-0.26172,-0.2344,4405.814448802,-1132.13511,-0.17726,-0.1735
25621,25787,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,NXNDIBUCBWANBV-YPKPFQOOSA-N,-1.297,272.82867,-57.17046,505.86226,5.9955,-922.27656,-0.1707,-0.15585,-922.34347,-0.18863,-0.17345,1463.575195967,-3249.99274,-0.28198,-0.25895
25622,25788,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,OADZCTRGKFYHEZ-UHFFFAOYSA-N,-1.204,271.49425,-31.13545,502.52862,5.96814,-1152.94908,-0.22113,-0.20577,-1152.97693,-0.22844,-0.21242,1589.248809642,-1133.11795,-0.22604,-0.19993
25623,25789,Fc1cc(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,ODXUEFSHMWOQKM-BUHFOSPRSA-N,-3.954,476.13844,-55.71513,780.79057,8.25177,-4496.76962,-0.2816,-0.25612,-4496.82376,-0.27112,-0.24518,6741.984936777,-1152.95196,-0.22832,-0.2048
25624,25790,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)c(c4)N,OEQKHJMZQPSMFC-UHFFFAOYSA-N,-4.248,270.34502,-54.17962,501.26459,5.95776,-1132.1516,-0.19288,-0.17492,-1132.20467,-0.20505,-0.18891,1737.591034258,-2003.17331,-0.2491,-0.22551
25625,25791,Fc1cc(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,OGFPEORIVKDISF-UHFFFAOYSA-N,-4.117,322.54664,-60.22941,585.53804,6.64938,-1321.52057,-0.23699,-0.2111,-1321.57707,-0.24594,-0.22052,2132.828994624,-1152.94475,-0.22764,-0.20573
25626,25792,c1cc(O)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(O)cc4,OHUNHPFKNTVGSE-BUHFOSPRSA-N,-3.016,255.0401,-41.78597,477.298,5.76108,-906.66894,-0.20341,-0.18465,-906.7093,-0.21271,-0.19846,1347.925294537,-1056.99251,-0.1918,-0.18436
25627,25793,c1cc(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,OKZYPFCCKXWWGN-UHFFFAOYSA-N,-3.178,294.18665,-50.76492,539.09678,6.26824,-1133.12158,-0.2274,-0.20181,-1133.16952,-0.2376,-0.21417,1817.324013807,-1152.95021,-0.2253,-0.20471
25628,25794,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,OLMDJRLCWHILJP-UHFFFAOYSA-N,-3.101,345.93393,-69.76857,622.07331,6.94921,-1509.90283,-0.24005,-0.21452,-1509.96864,-0.25178,-0.22364,2550.249957697,-1056.9953,-0.19133,-0.17608
25629,25795,Nc1c(N)c(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,OMPSWKBPPGGNHN-UHFFFAOYSA-N,-4.3,367.91466,-41.95739,649.21123,7.17193,-2626.5778,-0.25802,-0.2374,-2626.61804,-0.24476,-0.22843,3556.824410884,-1252.0918,-0.23008,-0.21004
25630,25796,Oc1ccc(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,OOCYLEHFAQAYRI-UHFFFAOYSA-N,-3.065,265.47001,-54.99336,493.83819,5.89682,-1056.99387,-0.18972,-0.17588,-1057.04921,-0.20122,-0.18857,1601.453552317,-1032.88664,-0.15705,-0.14236
25631,25797,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,ORBYRVCMNGTANW-UHFFFAOYSA-N,-1.143,372.48178,-81.18273,652.0716,7.1954,-1698.27801,-0.23516,-0.21371,-1698.35973,-0.25511,-0.22525,3094.450198019,-954.65303,-0.22369,-0.19738
25632,25798,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)cc4,OSKQGTLIHCNNEA-UHFFFAOYSA-N,-3.859,396.39177,-48.02584,663.09879,7.2859,-3249.94589,-0.2524,-0.23232,-3249.99487,-0.2446,-0.22946,4745.626036458,-831.51076,-0.20811,-0.19127
25633,25799,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,OTQXPFRRJAZELQ-UHFFFAOYSA-N,-4.297,296.41057,-50.17302,541.68268,6.28947,-1133.13321,-0.2328,-0.20707,-1133.1783,-0.24259,-0.21703,1732.971225335,-1509.90067,-0.23697,-0.21392
25634,25800,c1c(O)c(O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,PFOBXZVRRHZOHD-UHFFFAOYSA-N,-2.863,275.74888,-58.06095,509.14268,6.02242,-1207.29886,-0.18172,-0.17484,-1207.35918,-0.19411,-0.18871,1888.393466818,-1032.88077,-0.15602,-0.14424
25635,25801,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)ccc4,PNPKOZBPAPFECP-UHFFFAOYSA-N,-3.674,282.79021,-65.21018,521.98167,6.12778,-977.58887,-0.15553,-0.14154,-977.66612,-0.17433,-0.16003,1598.703261793,-1321.51518,-0.23379,-0.20965
25636,25802,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)ccc4C(=O)O,POOWGBPCJPZHPA-UHFFFAOYSA-N,-2.569,258.18737,-31.54647,481.92107,5.79902,-954.6615,-0.22584,-0.19476,-954.69007,-0.23667,-0.20538,1323.088718921,-977.57744,-0.17463,-0.14431
25637,25803,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)ccc4,PSGXASCFRSYOKZ-UHFFFAOYSA-N,-0.927,348.56925,-71.09612,626.30309,6.98393,-1509.90492,-0.23791,-0.21512,-1509.97319,-0.25376,-0.22431,2559.396270894,-1509.89789,-0.23466,-0.21207
25638,25804,OC(=O)c1cc(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,PTVRSGZGDAYIKK-UHFFFAOYSA-N,-3.188,270.4467,-52.91912,501.35958,5.95854,-1132.13898,-0.18726,-0.17964,-1132.19337,-0.19727,-0.19303,1758.210204873,-1379.75942,-0.23166,-0.20489
25639,25805,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)c(O)c4O,PTYKLULTXDYWLK-UHFFFAOYSA-N,-2.891,291.64839,-65.27992,533.19623,6.21982,-1032.89032,-0.15068,-0.14357,-1032.96756,-0.16914,-0.16164,1741.928198593,-3249.99055,-0.27916,-0.25329
25640,25806,Oc1cc(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,PUJCBFXQIIVBQA-UHFFFAOYSA-N,-3.187,275.89539,-65.59438,508.43286,6.01659,-1207.29742,-0.17381,-0.16837,-1207.36701,-0.18962,-0.18511,1873.985941729,-1252.09918,-0.2322,-0.20726
25641,25807,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,PUTCFCPMKLVIJD-BUHFOSPRSA-N,-1.623,270.3598,-56.93393,501.20849,5.9573,-1132.15359,-0.19095,-0.17365,-1132.21068,-0.20358,-0.18728,1734.193252845,-1351.24311,-0.23579,-0.20989
25642,25808,Nc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,PWMBVPLCKVMVMB-UHFFFAOYSA-N,-3.349,494.62927,-53.69606,811.15586,8.50097,-4496.79579,-0.29477,-0.27174,-4496.84825,-0.27686,-0.24927,6741.067885694,-977.58883,-0.15553,-0.14876
25643,25809,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,PWROXBYOUQKXCY-UHFFFAOYSA-N,-4.001,283.81194,-29.16645,521.62771,6.12488,-1351.24002,-0.23134,-0.21011,-1351.26424,-0.23601,-0.21365,1864.819510428,-5120.17084,-0.2983,-0.27645
25644,25810,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(O)c(O)cc4O,PYICLCVNQVDGGE-BUHFOSPRSA-N,-3.237,447.8035,-50.46351,737.61682,7.89746,-3873.38996,-0.28285,-0.2581,-3873.43911,-0.26689,-0.24204,5534.556963035,-1282.46176,-0.17824,-0.1724
25645,25811,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,PZHLKWLUPIWELU-BUHFOSPRSA-N,-0.938,322.72574,-63.50748,579.30697,6.59824,-1321.50463,-0.22886,-0.20459,-1321.57,-0.24691,-0.21682,2199.589110416,-1152.95767,-0.22743,-0.20453
25646,25812,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)cc4,QCSRZUJJBAIMQV-UHFFFAOYSA-N,-4.074,282.01014,-59.47762,518.97892,6.10314,-977.57654,-0.16396,-0.15421,-977.64575,-0.17922,-0.17192,1600.068125611,-922.28123,-0.15699,-0.15633
25647,25813,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)c(c4)N,QEEGWEOUTMIWHE-UHFFFAOYSA-N,-4.374,277.98432,-29.63544,513.7337,6.06009,-1252.08959,-0.22535,-0.211,-1252.11555,-0.23012,-0.21594,1734.836404803,-1509.90195,-0.2373,-0.21357
25648,25814,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)cc(c4)N,QEIBJTUCROSFQW-UHFFFAOYSA-N,-4.384,272.0632,-30.06511,507.11604,6.00579,-1152.94922,-0.22222,-0.20807,-1152.97643,-0.22895,-0.21467,1597.118772701,-1886.65993,-0.23864,-0.22
25649,25815,OC(=O)c1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)C(=O)O,QEYGSGAGDDJDRL-BUHFOSPRSA-N,-3.112,276.27841,-55.01953,507.78473,6.01127,-1133.43388,-0.17168,-0.07645,-1133.49292,-0.18299,-0.0897,1760.390989597,-1252.0892,-0.22622,-0.21346
25650,25816,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(cc4)C(=O)O,QFLFWKDCDIRUAF-UHFFFAOYSA-N,-2.85,296.57786,-45.33033,536.7978,6.24938,-1034.1638,-0.15761,-0.07032,-1034.21049,-0.1693,-0.0837,1791.529182469,-1282.45784,-0.17647,-0.17059
25651,25817,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(O)c(O)cc4,QGZGJIOTXIYEHP-BUHFOSPRSA-N,-3.28,276.31781,-47.75809,506.95009,6.00442,-1133.43686,-0.17088,-0.08209,-1133.48694,-0.1803,-0.09192,1779.197857287,-1252.08212,-0.23087,-0.21083
25652,25818,Oc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,QIZQXHCUUNGOKR-UHFFFAOYSA-N,-3.099,269.91631,-25.22344,500.97373,5.95538,-1055.11961,-0.20767,-0.10204,-1055.14232,-0.20931,-0.10338,1495.185147753,-4496.76605,-0.28155,-0.25804
25653,25819,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QLQCKHYYMDAZIK-UHFFFAOYSA-N,-1.033,286.88417,-52.68345,522.18721,6.12947,-1283.74659,-0.16944,-0.08115,-1283.80366,-0.17902,-0.08973,2076.538427408,-922.2746,-0.18395,-0.15796
25654,25820,Fc1c(F)c(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,QNBQYJDMIPTBDX-UHFFFAOYSA-N,-4.082,266.26263,-44.22717,492.71922,5.88763,-983.12722,-0.17536,-0.08617,-983.17175,-0.18619,-0.09507,1507.311931048,-1088.20317,-0.13786,-0.13278
25655,25821,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,QRDLQJPHRKESTH-UHFFFAOYSA-N,-3.047,417.71604,-88.83256,713.28821,7.6978,-2076.39319,-0.23024,-0.14587,-2076.47748,-0.23555,-0.14984,4199.766413904,-4496.76053,-0.27676,-0.25348
25656,25823,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)ccc4,RBFIFFGRMHLTNZ-YPKPFQOOSA-N,-1.281,289.05661,-21.87952,527.88199,6.17621,-1352.55351,-0.21891,-0.11285,-1352.57183,-0.21601,-0.10868,1918.708893638,-1088.19697,-0.14406,-0.13442
25657,25824,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RBOYUYHYGHVZKZ-UHFFFAOYSA-N,-2.628,289.873,-22.41348,528.85498,6.18419,-1352.56299,-0.22048,-0.11416,-1352.58232,-0.21684,-0.10972,1919.209594243,-3249.98078,-0.2692,-0.24286
25658,25825,O=S(=O)(O)c1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)ccc4,RCRKFFHSSUDRMK-BUHFOSPRSA-N,-2.196,271.481,-47.08264,498.58264,5.93575,-1058.28554,-0.17758,-0.08705,-1058.33394,-0.18631,-0.09352,1645.81872492,-922.27666,-0.17158,-0.15586
25659,25826,Fc1cc(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)ccc4,REJMPWWPZBHDAD-BUHFOSPRSA-N,-3.783,347.63192,-68.35938,614.63301,6.88815,-1511.22753,-0.22625,-0.12846,-1511.29257,-0.22684,-0.12841,2649.146782538,-1152.94918,-0.22148,-0.20576
25660,25827,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)cc4,REMFJZJVZMQMDV-UHFFFAOYSA-N,-4.407,276.32624,-44.98114,506.53536,6.00102,-1133.43628,-0.17108,-0.08184,-1133.48384,-0.18052,-0.09226,1794.79016437,-4496.76975,-0.28161,-0.25608
25661,25828,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)cc(c4)O,RHHDJWVIPBKHLU-UHFFFAOYSA-N,-3.342,276.39475,-52.52845,508.00295,6.01306,-1133.43183,-0.17735,-0.0776,-1133.48852,-0.18843,-0.09172,1774.871564863,-1132.15159,-0.19306,-0.17487
25662,25829,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)c(N)cc4,RODQXUTYCRLBMU-UHFFFAOYSA-N,-4.38,493.94503,-61.6447,795.93492,8.37606,-4498.11395,-0.26504,-0.17222,-4498.17719,-0.24872,-0.15765,6844.112320684,-1321.5196,-0.23707,-0.21116
25663,25830,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,RPODUIRBRXIIMV-UHFFFAOYSA-N,-2.472,361.21474,-37.2494,626.82239,6.98819,-2627.90193,-0.23344,-0.1464,-2627.93654,-0.22488,-0.13912,3637.078409767,-906.66899,-0.20306,-0.18462
25664,25831,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)cc(c4)N,RQHXFXMUNAHKDF-UHFFFAOYSA-N,-4.45,369.642,-73.28575,650.83326,7.18524,-1699.61659,-0.22536,-0.13562,-1699.68474,-0.228,-0.13828,3165.01220271,-1133.12166,-0.22744,-0.20189
25665,25832,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)cc(c4)C(=O)O,RUEONMIAGPFILS-UHFFFAOYSA-N,-2.795,270.97394,-42.53472,498.29826,5.93342,-1058.28566,-0.17382,-0.08726,-1058.32941,-0.18057,-0.09365,1654.81401895,-1509.90397,-0.23997,-0.21453
25666,25833,OC(=O)c1cccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)ccc4,RUVAZVRWLOBKEA-BUHFOSPRSA-N,-2.91,306.62055,-52.16006,551.97627,6.37394,-1089.45816,-0.1513,-0.06821,-1089.51242,-0.16535,-0.08272,1931.531727895,-2626.57784,-0.25807,-0.23741
25667,25834,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)cc4,RXUYSQZZAQGYSZ-UHFFFAOYSA-N,-3.207,265.66137,-40.15602,489.80169,5.86369,-983.1357,-0.18452,-0.08895,-983.17609,-0.19128,-0.09409,1511.530795869,-1056.99395,-0.18931,-0.17575
25668,25835,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RZEQBMGEKFBHDV-UHFFFAOYSA-N,-1.134,305.3318,-53.93098,551.50971,6.37011,-1089.4561,-0.15531,-0.06757,-1089.51205,-0.16849,-0.08286,1921.129375768,-1698.27812,-0.2352,-0.21373
25669,25836,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,SCAIKKPULZYEGX-UHFFFAOYSA-N,-3.006,301.5835,-45.98246,545.68551,6.32232,-1134.45382,-0.21288,-0.11771,-1134.49675,-0.21649,-0.12341,1831.929352351,-3249.94614,-0.25239,-0.23228
25670,25837,Fc1cc(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)cc4,SGQNTURROFCRON-BUHFOSPRSA-N,-4.064,372.71195,-73.26192,658.81762,7.25077,-1699.62669,-0.22627,-0.13141,-1699.69557,-0.23009,-0.13289,3093.29913241,-1133.13333,-0.23282,-0.2071
25671,25838,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,SMIVXHHHYHAKRB-UHFFFAOYSA-N,-1.838,256.44464,-24.7523,478.20528,5.76852,-856.81922,-0.20247,-0.09338,-856.84131,-0.20929,-0.10022,1261.671817413,-1207.2989,-0.18112,-0.17451
25672,25839,Fc1c(F)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)cc4,SOPMOBODLUKLIV-BUHFOSPRSA-N,-4.149,316.19379,-55.61358,565.54039,6.48526,-1144.75892,-0.14749,-0.06364,-1144.81695,-0.16199,-0.07915,2068.735880335,-977.58887,-0.15552,-0.1416
25673,25840,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)S(=O)(=O)O,SPROHEOFRSSVCG-BUHFOSPRSA-N,-1.231,276.63167,-49.91562,507.71973,6.01074,-1133.43645,-0.1729,-0.08163,-1133.48884,-0.18554,-0.09214,1783.427716105,-954.66152,-0.2258,-0.19473
25674,25841,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)ccc4,SQOSGTRUCIXNJD-YPKPFQOOSA-N,-2.989,286.74457,-41.61027,522.82448,6.1347,-978.85959,-0.1607,-0.07648,-978.90098,-0.17046,-0.08888,1654.683757302,-1509.90585,-0.23785,-0.21508
25675,25842,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,TZARAXVEBVISLN-YPKPFQOOSA-N,-4.048,429.3856,-58.2711,710.19934,7.67245,-3251.3248,-0.26088,-0.16018,-3251.38392,-0.24124,-0.14179,4507.023134587,-1132.13898,-0.18724,-0.17962
25676,25843,Oc1cc(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)cc(c4)O,UBTFTGBNBSTMRV-BUHFOSPRSA-N,-3.052,370.20917,-69.00492,648.429,7.16551,-1699.63073,-0.22313,-0.13578,-1699.69393,-0.22869,-0.14034,3148.640469311,-1032.89033,-0.15081,-0.1435
25677,25844,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,UDHBLGMGDOBVJB-UHFFFAOYSA-N,-0.924,305.65607,-53.67741,552.29751,6.37658,-1089.4586,-0.15058,-0.06556,-1089.51437,-0.16454,-0.08132,1906.268440066,-1207.29745,-0.1738,-0.1684
25678,25845,Fc1cc(F)c(F)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)c(F)cc4,UFYPHQNNWYPWMM-YPKPFQOOSA-N,-4.064,301.33298,-46.20459,549.63682,6.35474,-1134.46008,-0.21738,-0.11441,-1134.50206,-0.21979,-0.11739,1775.433195289,-1132.15359,-0.19081,-0.17361
25679,25846,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,UGLMMRIVVHAWAK-UHFFFAOYSA-N,-1.072,443.64057,-52.0708,751.34436,8.01011,-3874.70537,-0.25401,-0.16686,-3874.757,-0.23956,-0.15335,5692.266972507,-4496.79564,-0.29473,-0.27165
25680,25847,Nc1c(N)c(N)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)c(N)cc4,UGPBQDYZHOVAKV-BUHFOSPRSA-N,-4.44,371.1558,-68.61217,651.54192,7.19106,-1699.63081,-0.22519,-0.13219,-1699.69391,-0.23033,-0.13727,3144.875329788,-1351.24011,-0.2313,-0.21014
25681,25848,Fc1cc(F)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,UJDVJYWXRBFSTJ-UHFFFAOYSA-N,-3.559,450.06487,-55.36833,768.05703,8.14727,-3874.73936,-0.26579,-0.16693,-3874.79402,-0.2472,-0.14782,5483.396770149,-3873.3899,-0.28283,-0.25805
25682,25849,Oc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,UJWKMZZYTRSOCM-UHFFFAOYSA-N,-3.16,265.53007,-41.92328,491.2058,5.87521,-983.13281,-0.18143,-0.08588,-983.17462,-0.18924,-0.09369,1502.298076628,-1321.50386,-0.22894,-0.20463
25683,25850,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)C(=O)O,UKILQDZISGORFJ-BUHFOSPRSA-N,-2.912,271.6418,-45.73016,499.05084,5.9396,-1058.28172,-0.17827,-0.08842,-1058.32881,-0.18629,-0.09503,1658.521132197,-977.57661,-0.16387,-0.1544
25684,25851,Nc1c(N)c(N)c(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)cc4,UKIMSOLGNYMMPV-UHFFFAOYSA-N,-4.305,269.74074,-24.10945,497.77445,5.92912,-1055.1169,-0.20887,-0.10111,-1055.13807,-0.21205,-0.10355,1508.957784834,-1252.08974,-0.22564,-0.211
25685,25852,OC(=O)c1c(C(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)C(=O)O,UNZZKHNAKASXLT-BUHFOSPRSA-N,-2.923,276.30957,-25.26582,510.08221,6.03013,-1154.26583,-0.2115,-0.10639,-1154.28878,-0.21053,-0.10504,1621.106735832,-1152.94931,-0.22238,-0.20805
25686,25853,c1c(N)c(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,UPKJJXPENIBKGA-UHFFFAOYSA-N,-4.215,351.06912,-67.32,621.78225,6.94683,-1511.23299,-0.22433,-0.12708,-1511.29803,-0.2266,-0.12924,2638.203035951,-1133.43386,-0.17168,-0.07641
25687,25854,OC(=O)c1c(C(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,URBCKOJGKCLZIR-BUHFOSPRSA-N,-2.885,276.52523,-23.21178,507.62429,6.00996,-1154.26668,-0.21337,-0.10577,-1154.28651,-0.21486,-0.10596,1641.480522834,-1034.16382,-0.15765,-0.07025
25688,25855,c1cc(S(=O)(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,UTHRTLULTZHVDN-UHFFFAOYSA-N,-3.101,451.07022,-49.95088,748.10697,7.98355,-3874.74004,-0.26322,-0.16528,-3874.78831,-0.24767,-0.15031,5603.181423106,-1133.43688,-0.17087,-0.08204
25689,25856,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,UXIRKFCUJPLDMF-BUHFOSPRSA-N,-1.361,263.48193,-25.58614,490.20115,5.86697,-955.97545,-0.2031,-0.09884,-955.99806,-0.20647,-0.10198,1359.432000242,-1055.11961,-0.20769,-0.10199
25690,25857,Fc1c(F)c(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)cc(F)c4,VAAFWQKVTDDQLF-BUHFOSPRSA-N,-4.119,277.02318,-24.35301,509.8003,6.02781,-1154.27235,-0.21252,-0.10509,-1154.29396,-0.21374,-0.1053,1637.611318767,-1283.74661,-0.1695,-0.08107
25691,25858,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VEVYEPOCBHELNQ-YPKPFQOOSA-N,-1.223,307.6478,-54.72025,553.69843,6.38808,-1089.45934,-0.14516,-0.06641,-1089.51663,-0.15963,-0.08228,1922.713631265,-983.12725,-0.17535,-0.08612
25692,25859,Fc1c(F)c(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)c(F)c4F,VKMFBOQRZZAZEQ-YPKPFQOOSA-N,-4.131,300.16675,-41.4453,541.40506,6.28719,-1134.45798,-0.2079,-0.1258,-1134.49514,-0.21507,-0.13348,1861.195252995,-2076.39336,-0.23018,-0.14584
25693,25860,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)ccc4,VLCRSXSYSCSTRR-YPKPFQOOSA-N,-4.418,374.11379,-78.82159,652.30609,7.19733,-1699.61712,-0.22968,-0.13529,-1699.69326,-0.2312,-0.13435,3100.417172249,-3874.72625,-0.26499,-0.16506
25694,25861,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,VQZUPWCBNIBONH-UHFFFAOYSA-N,-1.038,326.0474,-52.28603,584.74476,6.64287,-1322.85419,-0.21836,-0.13287,-1322.90139,-0.22276,-0.13653,2213.502867633,-1352.55344,-0.21893,-0.11279
25695,25862,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)cc4O,VRGJHRXNBJSANC-UHFFFAOYSA-N,-3.365,374.042,-68.43496,648.74917,7.16814,-1699.62913,-0.22448,-0.14064,-1699.6936,-0.22959,-0.14743,3157.059879742,-1352.56296,-0.22048,-0.11413
25696,25863,Fc1cc(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(F)cc(F)c4,VRVKNUMRFNILGR-BUHFOSPRSA-N,-4.14,260.58483,-35.30356,484.0376,5.81639,-907.97327,-0.17727,-0.08922,-908.00767,-0.18662,-0.09696,1391.923906523,-1058.28556,-0.17757,-0.08698
25697,25864,Nc1ccc(N)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(N)ccc4,VVPGHHXSNYZFRQ-UHFFFAOYSA-N,-3.998,349.57335,-62.95858,620.10324,6.93305,-1511.23793,-0.22154,-0.13526,-1511.29654,-0.22584,-0.13717,2633.938273107,-1511.22855,-0.22621,-0.12836
25698,25865,OC(=O)c1cc(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,VZAVXCMFULLXSH-BUHFOSPRSA-N,-2.864,281.58023,-56.16885,515.94105,6.07821,-1208.58831,-0.17245,-0.0739,-1208.65014,-0.18395,-0.08863,1910.992017735,-1133.43628,-0.1711,-0.08179
25699,25866,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,VZMCESMWYAUKER-UHFFFAOYSA-N,-2.678,287.8848,-48.31112,524.27826,6.14663,-978.8572,-0.15301,-0.0721,-978.90696,-0.16598,-0.08707,1645.951857372,-1133.43183,-0.17735,-0.07759
25700,25867,Fc1cc(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)ccc4F,WFDRTVOJKZRODZ-UHFFFAOYSA-N,-3.849,270.78841,-43.22001,498.13233,5.93206,-1058.28637,-0.18203,-0.08347,-1058.33077,-0.1902,-0.09279,1646.932930639,-4498.1141,-0.26504,-0.17212
25701,25868,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)c(c4)O,WOOIXQIIRZZNHK-UHFFFAOYSA-N,-3.385,289.55567,-23.05296,530.09661,6.19438,-1352.55991,-0.21787,-0.11216,-1352.58008,-0.21472,-0.10807,1914.90119383,-2627.90208,-0.23356,-0.14625
25702,25869,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)c(cc4)C(=O)O,WOZVVEDLOPQRKI-BUHFOSPRSA-N,-3.116,415.12993,-48.34942,702.89762,7.61252,-3251.33374,-0.2588,-0.15813,-3251.38105,-0.24203,-0.14215,4492.204901184,-1699.61675,-0.22532,-0.13556
25703,25870,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)ccc4,WURHHCSAJZYCEW-UHFFFAOYSA-N,-3.892,266.00572,-46.73799,492.58856,5.88656,-983.12332,-0.18042,-0.08205,-983.17176,-0.19022,-0.09453,1499.666209639,-1058.28567,-0.17382,-0.08717
25704,25871,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,WWBISYJGNBWUOQ-UHFFFAOYSA-N,-1.127,260.40373,-37.3254,484.20875,5.81779,-907.97727,-0.18629,-0.088,-908.01369,-0.19491,-0.09562,1377.410215576,-1089.45815,-0.15134,-0.06814
25705,25872,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XCUJOFJHDTXBFW-UHFFFAOYSA-N,-0.981,419.59651,-58.26094,720.99153,7.76102,-3251.32722,-0.26349,-0.1586,-3251.38813,-0.24175,-0.13417,4319.748670123,-983.13573,-0.18455,-0.08886
25706,25873,Nc1c(N)c(N)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,XGCCMYLTFIBAMH-UHFFFAOYSA-N,-3.902,265.82791,-38.89965,490.50637,5.86947,-983.13102,-0.17971,-0.0903,-983.17003,-0.18678,-0.09558,1523.716985616,-1089.45613,-0.15534,-0.06752
25707,25874,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(N)c(N)cc4N,XGDCSLCLKFYXJV-BUHFOSPRSA-N,-4.167,270.2475,-25.15085,499.9061,5.94661,-1055.12295,-0.20792,-0.10045,-1055.14574,-0.21093,-0.10294,1504.236417097,-1134.45386,-0.21285,-0.11767
25708,25875,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XJHQGMWXSDDGKW-UHFFFAOYSA-N,-0.977,288.2405,-49.8007,526.23744,6.16271,-978.8551,-0.13442,-0.06697,-978.90445,-0.14888,-0.08315,1632.27252555,-1699.62679,-0.22625,-0.13136
25709,25876,Nc1c(N)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,XJUHLCIWSMXBNO-UHFFFAOYSA-N,-3.676,278.44226,-41.47134,511.15976,6.03897,-923.56599,-0.15869,-0.07362,-923.60809,-0.17134,-0.08804,1498.387071637,-856.81923,-0.20247,-0.09331
25710,25877,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)c(N)c(c4)N,XKUNVUSJFQBMQK-YPKPFQOOSA-N,-4.418,288.74167,-42.70229,525.37886,6.15566,-978.86575,-0.15492,-0.06986,-978.90944,-0.16646,-0.08413,1650.688483573,-1144.7589,-0.1475,-0.06357
25711,25878,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XNDPPTFGJXTVPK-BUHFOSPRSA-N,-1.364,281.95968,-53.85608,515.30248,6.07297,-1208.59105,-0.16793,-0.08133,-1208.64846,-0.18004,-0.0917,1919.079485676,-1133.43645,-0.17295,-0.08157
25712,25879,Nc1cccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(N)c(c4)N,XQIIRXULHPHIGA-UHFFFAOYSA-N,-4.013,323.38974,-50.9144,578.1368,6.58864,-1322.8402,-0.21355,-0.13336,-1322.88747,-0.21896,-0.14101,2281.083231326,-978.85962,-0.16073,-0.07644
25713,25880,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,XRYRJBQMBRBKJX-UHFFFAOYSA-N,-4.027,269.81244,-25.28837,498.618,5.93604,-1055.11902,-0.20714,-0.10158,-1055.14172,-0.20929,-0.10305,1496.065388424,-3251.32499,-0.26084,-0.16013
25714,25881,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,XUWFUXAJNNGRTP-UHFFFAOYSA-N,-0.91,348.36912,-67.87097,622.43457,6.95218,-1511.22706,-0.22489,-0.12166,-1511.29205,-0.22667,-0.12048,2582.477860857,-1699.63086,-0.22311,-0.13576
25715,25882,Oc1c(O)c(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)c(O)cc4,XUYLOTFNQNPNKM-BUHFOSPRSA-N,-3.177,283.14357,-24.84222,521.1196,6.12071,-1253.41672,-0.21317,-0.10793,-1253.43921,-0.21163,-0.10564,1762.894233844,-1089.45865,-0.15059,-0.06552
25716,25883,OC(=O)c1cc(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(cc4)C(=O)O,XVDIMLQPIHBXCQ-BUHFOSPRSA-N,-2.911,298.04517,-52.26839,540.26906,6.27786,-1034.16342,-0.14457,-0.06608,-1034.21822,-0.15975,-0.08244,1774.667946032,-1134.46015,-0.21734,-0.11437
25717,25884,Oc1c(O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,XXNQVDTYSIWKCI-UHFFFAOYSA-N,-3.157,296.78977,-48.76598,538.89608,6.2666,-1034.15906,-0.15409,-0.06869,-1034.2095,-0.16763,-0.08391,1774.422976476,-3874.70688,-0.25405,-0.16666
25718,25885,OC(=O)c1c(C(=O)O)ccc(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,XXNYEOOPEPDYAW-UHFFFAOYSA-N,-3.213,478.32253,-55.50015,774.32546,8.19872,-4498.1187,-0.27412,-0.17197,-4498.17462,-0.25327,-0.15143,6781.690439238,-1699.63094,-0.22516,-0.13217
25719,25886,OC(=O)c1cc(C(=O)O)cc(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(C(=O)O)c(c4)C(=O)O,XYSUFLKNJKKOKS-UHFFFAOYSA-N,-2.845,306.40193,-56.2087,553.07403,6.38295,-1089.45527,-0.1443,-0.0675,-1089.5142,-0.15948,-0.08338,1912.949969537,-3874.74061,-0.2657,-0.16679
25720,25887,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)c(F)c4,YAKWHNSGBLCVIS-UHFFFAOYSA-N,-4.137,306.55959,-53.32437,552.37983,6.37726,-1089.46298,-0.149,-0.06328,-1089.51853,-0.16374,-0.07934,1917.799260407,-983.13283,-0.18144,-0.08582
25721,25888,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,YBPRCFWEQYELII-UHFFFAOYSA-N,-1.247,282.14791,-53.33819,515.0187,6.07064,-1208.59122,-0.17039,-0.08503,-1208.64815,-0.17906,-0.09261,1928.498881827,-1058.28173,-0.17828,-0.08835
25722,25889,Oc1cc(O)c(O)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(O)cc4,YCEVPXITZFHANZ-YPKPFQOOSA-N,-2.99,323.47401,-52.44695,575.76723,6.56919,-1322.84008,-0.21594,-0.12298,-1322.89019,-0.22096,-0.12986,2253.350776299,-1055.1169,-0.20889,-0.10105
25723,25890,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)ccc4C(=O)O,YMLAECBVKABUOS-UHFFFAOYSA-N,-2.894,296.95791,-50.58845,538.96058,6.26713,-1034.1679,-0.14998,-0.06305,-1034.2208,-0.16435,-0.07962,1767.169007551,-1154.26582,-0.21149,-0.10634
25724,25891,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cccc4,YMMMXRJEKGNNMB-UHFFFAOYSA-N,-0.99,289.4259,-22.0705,529.25989,6.18752,-1352.5601,-0.22278,-0.11477,-1352.57889,-0.21801,-0.10974,1910.549398857,-1511.23367,-0.22428,-0.12714
25725,25892,c1cc(C(=O)O)cc(c1=2)=N/C(N2)=C(\N=3)N=c(c34)cc(cc4)C(=O)O,YQYRDJBCBYGPFH-BUHFOSPRSA-N,-2.878,263.23914,-23.8971,487.93402,5.84836,-955.96795,-0.20729,-0.09797,-955.98871,-0.21236,-0.10263,1387.803292882,-1154.26666,-0.21342,-0.1057
25726,25893,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)c(O)cc4,YSALCIZFGWQZNF-UHFFFAOYSA-N,-3.318,277.6311,-40.57525,510.48446,6.03343,-923.56089,-0.16415,-0.0771,-923.60114,-0.17398,-0.0905,1509.13056926,-3874.74158,-0.26315,-0.16518
25727,25894,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(N)cc4,YVIQEZAODSLELW-YPKPFQOOSA-N,-4.351,297.30654,-41.18641,540.93074,6.2833,-1134.45123,-0.20969,-0.11855,-1134.4885,-0.21595,-0.12668,1859.798527499,-955.9755,-0.2031,-0.09881
25728,25895,c1cc(F)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)cc(F)cc4,YWXXYPLDOGMPHG-YPKPFQOOSA-N,-3.856,283.08002,-23.84671,519.17449,6.10475,-1253.41654,-0.2164,-0.11072,-1253.43744,-0.21349,-0.1074,1760.760644309,-1154.27231,-0.21255,-0.10503
25729,25896,OC(=O)c1cc(C(=O)O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(C(=O)O)cc(c4)C(=O)O,YYDMCTUEUSGWRH-BUHFOSPRSA-N,-2.825,276.40494,-53.35666,508.18401,6.01455,-1133.43752,-0.17493,-0.07915,-1133.49507,-0.1852,-0.08987,1770.609524714,-1089.45938,-0.1451,-0.06634
25730,25897,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(O)ccc4,YZKWKGJDFHEHAL-UHFFFAOYSA-N,-3.216,282.70773,-23.2295,519.04393,6.10367,-1253.40879,-0.2136,-0.10876,-1253.42871,-0.21219,-0.10655,1772.933591574,-1134.45802,-0.20786,-0.1258
25731,25898,Nc1cc(N)c(N)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(N)c(N)cc4,ZARMXABWUCEBJD-BUHFOSPRSA-N,-4.447,369.84739,-73.54908,643.15199,7.1222,-1699.60933,-0.22185,-0.13211,-1699.67998,-0.22515,-0.13748,3215.375396939,-1699.61724,-0.2297,-0.1352
25732,25899,Oc1c(O)c(O)c(O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(O)c(c4)O,ZAXADCAXNYAETF-UHFFFAOYSA-N,-3.152,294.23581,-33.01229,531.51452,6.20602,-1381.08561,-0.22104,-0.11674,-1381.11731,-0.21575,-0.11153,1832.027315589,-1322.85427,-0.21827,-0.13285
25733,25900,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZEHXTIGQPVZYII-UHFFFAOYSA-N,-1.16,288.19902,-49.04942,527.12325,6.16998,-978.86516,-0.15012,-0.06484,-978.91584,-0.16464,-0.08199,1619.967799959,-1699.62923,-0.2244,-0.14061
25734,25901,Oc1c(O)c(O)cc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(O)cc(c4)O,ZEWAYJGJJXPWLV-BUHFOSPRSA-N,-3.267,269.28962,-36.3608,497.725,5.92871,-868.26948,-0.16197,-0.07606,-868.30518,-0.17198,-0.08956,1379.450372932,-907.97329,-0.1773,-0.08915
25735,25902,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZFUJJAVACXHYIS-BUHFOSPRSA-N,-0.973,281.71233,-49.22305,513.45168,6.05778,-1208.59248,-0.17389,-0.08416,-1208.64495,-0.18083,-0.09182,1937.679667441,-1511.23906,-0.22145,-0.13525
25736,25903,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZJYYPLUDOPDNNH-UHFFFAOYSA-N,-2.648,260.30213,-38.12051,483.98711,5.81597,-907.97557,-0.18109,-0.08471,-908.0127,-0.19014,-0.095,1372.143234026,-1208.58831,-0.17244,-0.07388
25737,25904,Fc1c(F)c(F)c(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)cc(F)c(F)c4,ZKUVZFLJHLZTQA-UHFFFAOYSA-N,-4.135,279.37859,-41.70476,513.53483,6.05846,-923.56301,-0.15207,-0.0732,-923.60684,-0.16553,-0.08803,1505.161407881,-978.85727,-0.15305,-0.07202
25738,25905,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=N/C(N2)=C(\N=3)N=c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ZLXDIUHYAGNICM-BUHFOSPRSA-N,-1.216,530.86865,-59.49,829.43439,8.65098,-5121.52206,-0.27675,-0.18061,-5121.58283,-0.25726,-0.16286,8204.017842578,-1058.28638,-0.18205,-0.08341
25739,25906,OC(=O)c1ccc(C(=O)O)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(C(=O)O)ccc4,ZRBSONQHLBESQU-UHFFFAOYSA-N,-3.0,409.69618,-54.5036,696.09693,7.55671,-3251.30453,-0.25158,-0.15363,-3251.35915,-0.23631,-0.13802,4451.84415701,-1352.55982,-0.21792,-0.11212
25740,25907,Nc1c(N)ccc(c1=2)=N/C(N2)=C(/N=3)N=c(c34)c(N)c(N)cc4,ZUJWQZXXXRZVTI-BUHFOSPRSA-N,-4.256,276.29821,-25.04499,510.90658,6.03689,-1154.2655,-0.20894,-0.10458,-1154.28779,-0.20906,-0.10403,1625.031763749,-3251.33386,-0.25877,-0.15807
25741,25908,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)c(F)c(F)c4,ZUYAYIIQTHDMPM-UHFFFAOYSA-N,-3.854,371.15887,-79.10436,651.57816,7.19135,-1699.61028,-0.22873,-0.13063,-1699.68695,-0.23003,-0.12911,3083.256321756,-983.12334,-0.18042,-0.08201
25742,25909,Fc1ccc(F)c(c1=2)=NC(N2)=C(N=3)N=c(c34)c(F)cc(F)c4,ZZXPCLUKJOWNQC-UHFFFAOYSA-N,-4.049,374.14448,-48.67403,647.27703,7.15606,-2627.91046,-0.24279,-0.14135,-2627.9592,-0.23132,-0.12941,3422.626744218,-907.9773,-0.1863,-0.08794
25743,25910,c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,VEZJRJGLFIXQHG-UHFFFAOYSA-N,-3.789,295.94711,-21.90472,538.60054,6.26417,-1451.70182,-0.22177,-0.11648,-1451.72045,-0.21735,-0.11045,2066.629868868,-3251.32736,-0.26344,-0.1585
25744,25911,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(c4)O,ABIABXBBWSIQOB-UHFFFAOYSA-N,-2.952,289.43662,-22.074,528.09622,6.17797,-1352.55566,-0.22001,-0.11346,-1352.57459,-0.2174,-0.10941,1928.416661587,-983.13104,-0.17971,-0.09029
25745,25912,Nc1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,AEURKPKFUVQMAE-UHFFFAOYSA-N,-3.594,487.12114,-56.71586,809.98342,8.49135,-4498.13324,-0.27369,-0.17422,-4498.18972,-0.25393,-0.15488,6778.225998474,-1055.12293,-0.20792,-0.10039
25746,25913,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,AFOQGWWKVZFOEO-UHFFFAOYSA-N,-2.942,397.2482,-38.8463,676.24391,7.39378,-3251.29341,-0.23677,-0.15679,-3251.32994,-0.22696,-0.14972,4807.386750427,-978.85513,-0.13455,-0.0669
25747,25914,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4,AHXWSJMGXNVDRI-UHFFFAOYSA-N,-5.426,259.43788,-29.42242,482.35353,5.80256,-812.96945,-0.17018,-0.08231,-812.99604,-0.17745,-0.09299,1264.15633556,-923.56608,-0.15871,-0.07355
25748,25915,Oc1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,AMZBSPRYPLAPTA-UHFFFAOYSA-N,-2.649,352.40686,-63.04001,617.02816,6.90781,-1511.24329,-0.22337,-0.13598,-1511.30246,-0.22667,-0.13964,2651.386097021,-978.86575,-0.15499,-0.06977
25749,25916,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ARFBQYBAJDFODA-UHFFFAOYSA-N,-1.345,328.07373,-36.21577,584.66953,6.64225,-2004.50506,-0.22802,-0.12499,-2004.5389,-0.22079,-0.1175,2607.241840214,-1208.59104,-0.16793,-0.08126
25750,25917,Fc1ccc(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,ASAMGQYSJSJPJT-UHFFFAOYSA-N,-5.13,345.89369,-62.85714,608.23865,6.83568,-1511.23097,-0.21916,-0.12501,-1511.2903,-0.22336,-0.13011,2698.096532721,-1322.84026,-0.21352,-0.13333
25751,25918,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,ASZUBDQEGAWRMI-UHFFFAOYSA-N,-3.603,413.81235,-89.74244,713.55211,7.69996,-2076.39628,-0.22922,-0.13902,-2076.47958,-0.23481,-0.14225,4184.098765187,-1055.11902,-0.20714,-0.10154
25752,25919,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,AUYPZSSWRJWIJP-UHFFFAOYSA-N,-2.631,396.0025,-83.95525,685.87712,7.47284,-1888.00578,-0.22981,-0.13904,-1888.08583,-0.23227,-0.14126,3647.486600855,-1511.22811,-0.22486,-0.12155
25753,25920,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,AVPOFOGYLPUBAJ-UHFFFAOYSA-N,-0.862,289.15153,-23.19464,528.43319,6.18073,-1352.5564,-0.21714,-0.113,-1352.57652,-0.21323,-0.10809,1904.587030756,-1253.41668,-0.21317,-0.10788
25754,25921,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,BATDVLZJYDYSAU-UHFFFAOYSA-N,-5.242,486.7855,-58.50045,777.87901,8.22788,-4498.11283,-0.27045,-0.17871,-4498.17282,-0.25119,-0.15901,6969.742737863,-1034.16349,-0.14455,-0.06599
25755,25922,Fc1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,BEHYEEYNUQQTIL-UHFFFAOYSA-N,-5.292,263.35366,-25.01655,490.12839,5.86637,-955.97194,-0.20387,-0.0968,-955.99403,-0.20851,-0.10135,1376.766253377,-1034.15908,-0.15407,-0.06863
25756,25923,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,BHSRJYIRWVKYAK-UHFFFAOYSA-N,-3.265,289.18416,-43.63269,526.25931,6.16289,-978.85941,-0.15391,-0.07271,-978.90663,-0.16614,-0.08693,1655.285593784,-4498.1188,-0.27406,-0.1719
25757,25924,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,BHVWWVHHZJEDTG-UHFFFAOYSA-N,-3.451,464.1701,-64.2213,781.06915,8.25406,-3874.72921,-0.26604,-0.17107,-3874.7955,-0.24632,-0.14937,5516.570839121,-1089.45536,-0.1443,-0.06746
25758,25925,Oc1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4O,BKVBNCXSOJSPMB-UHFFFAOYSA-N,-2.923,406.62455,-49.13809,699.08706,7.58125,-3251.33764,-0.26139,-0.15254,-3251.3863,-0.24225,-0.13116,4311.918492987,-1089.46299,-0.14899,-0.06321
25759,25926,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4,BLCCASLYSCOCOL-UHFFFAOYSA-N,-2.942,289.06087,-48.68046,527.99054,6.1771,-978.86965,-0.14865,-0.06242,-978.91996,-0.16416,-0.07999,1630.158856814,-1208.59122,-0.17038,-0.08499
25760,25927,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BLXZXJSIGQLITP-UHFFFAOYSA-N,-0.816,385.31382,-53.92759,670.35655,7.34546,-2627.91168,-0.24628,-0.14605,-2627.96652,-0.23248,-0.13239,3399.272742487,-1322.84017,-0.21588,-0.12295
25761,25928,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,BMDVYEQKKIFKAS-UHFFFAOYSA-N,-1.264,431.2492,-61.90389,725.69015,7.79958,-3251.32055,-0.2628,-0.16206,-3251.38581,-0.24155,-0.1397,4420.64304855,-1034.16797,-0.15,-0.06299
25762,25929,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,BMXYHXCIZYSXJN-UHFFFAOYSA-N,-3.244,341.08477,-44.82828,605.32758,6.81179,-2004.49652,-0.23288,-0.13255,-2004.54177,-0.22145,-0.12182,2587.78390421,-1352.56011,-0.22275,-0.11474
25763,25930,Oc1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,BOTJMFHTWYQIDG-UHFFFAOYSA-N,-3.3,279.12778,-40.19707,511.72965,6.04365,-923.57231,-0.15796,-0.0697,-923.61344,-0.17013,-0.08435,1509.213673016,-955.96792,-0.20729,-0.09791
25764,25931,Nc1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,BOXSQGKAAOCBBE-UHFFFAOYSA-N,-3.612,324.85621,-57.07054,584.98959,6.64488,-1322.8438,-0.22191,-0.11995,-1322.89719,-0.22372,-0.12049,2169.416270112,-923.56094,-0.16418,-0.07705
25765,25932,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,BRCVQATUVIRIRG-UHFFFAOYSA-N,-3.664,387.76217,-58.16769,677.84482,7.40692,-2627.90826,-0.24919,-0.14621,-2627.96901,-0.23279,-0.12832,3340.558061333,-1134.45131,-0.20964,-0.11853
25766,25933,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,BRGNULPPHYBTPG-UHFFFAOYSA-N,-3.582,273.79569,-31.35063,505.625,5.99355,-946.0684,-0.20357,-0.10678,-946.09519,-0.21158,-0.11463,1484.317289109,-1253.41654,-0.21641,-0.11068
25767,25934,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,BVLFAGCFGWFZIY-UHFFFAOYSA-N,-3.308,269.33178,-37.1024,496.96918,5.92251,-868.2598,-0.14106,-0.0788,-868.2942,-0.14999,-0.09111,1390.668555345,-1133.43753,-0.17497,-0.07909
25768,25935,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CEPXOLGNTGSUST-UHFFFAOYSA-N,-3.357,278.90599,-38.47199,512.14327,6.04704,-923.56468,-0.15823,-0.0763,-923.60269,-0.1679,-0.08939,1516.777308375,-1253.40875,-0.21364,-0.10872
25769,25936,Fc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,CEUDRGSJWGTZOA-UHFFFAOYSA-N,-4.348,441.38346,-54.25176,739.81745,7.91552,-3874.72381,-0.26816,-0.16442,-3874.77813,-0.24712,-0.14216,5491.54244605,-1699.60947,-0.2218,-0.13206
25770,25937,Nc1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,CGLWHCKXTGNTLY-UHFFFAOYSA-N,-3.418,325.34122,-56.8765,580.75463,6.61012,-1322.83724,-0.21829,-0.11832,-1322.89182,-0.22106,-0.12089,2209.550713859,-1381.0858,-0.22103,-0.11668
25771,25938,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,CHAYCSSZDCUUCR-UHFFFAOYSA-N,-3.01,268.05439,-37.28182,495.45674,5.9101,-868.26219,-0.16797,-0.08054,-868.29853,-0.1752,-0.09305,1382.83833832,-978.86525,-0.15018,-0.0648
25772,25939,Nc1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,CKLUEBRQDMQSAG-UHFFFAOYSA-N,-3.482,393.37512,-79.20511,685.11069,7.46655,-1888.02024,-0.22787,-0.13424,-1888.09303,-0.23347,-0.13792,3632.134041008,-868.26953,-0.16203,-0.076
25773,25940,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,COCUGLQNDSJRJY-UHFFFAOYSA-N,-4.635,372.84461,-46.03401,646.87649,7.15277,-2627.91909,-0.25092,-0.14631,-2627.96555,-0.2328,-0.12648,3444.980952756,-1208.5925,-0.1739,-0.08408
25774,25941,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CQLWWGDVHCSSAG-UHFFFAOYSA-N,-0.911,401.22676,-38.26247,685.96434,7.47355,-3251.34174,-0.25625,-0.15564,-3251.3771,-0.24295,-0.14259,4472.511772173,-907.97558,-0.1811,-0.08466
25775,25942,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(cc4)S(=O)(=O)O,CSHQWKBAWSCEOU-UHFFFAOYSA-N,-2.664,278.47793,-44.28918,513.26085,6.05621,-923.56364,-0.15691,-0.07004,-923.6091,-0.16944,-0.08644,1484.10844397,-923.56307,-0.15207,-0.07311
25776,25943,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,CULGHQQFORKORM-UHFFFAOYSA-N,-3.31,305.31239,-55.01751,551.01315,6.36604,-1089.45997,-0.15117,-0.06453,-1089.51752,-0.165,-0.08077,1905.380440713,-5121.52209,-0.2767,-0.18054
25777,25944,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,CYRSYUDLUQEZEU-UHFFFAOYSA-N,-3.571,345.16027,-58.03212,615.27252,6.8934,-1511.23524,-0.22142,-0.13038,-1511.28825,-0.22689,-0.13601,2663.563160611,-3251.30465,-0.25158,-0.15352
25778,25945,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(cc4)C(=O)O,DAJOMYWEFNJJHH-UHFFFAOYSA-N,-3.514,301.69488,-46.57025,541.09369,6.28463,-1134.44815,-0.21085,-0.11374,-1134.49336,-0.21565,-0.12077,1844.727857948,-1154.26548,-0.20897,-0.10455
25779,25946,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DBACIJGAXBDPBD-UHFFFAOYSA-N,-0.849,270.18423,-24.57901,499.4596,5.94295,-1055.12264,-0.20837,-0.10169,-1055.14407,-0.21121,-0.10379,1501.92907628,-1699.61041,-0.22873,-0.13053
25780,25947,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DLGYWKYHQAPPTF-UHFFFAOYSA-N,-0.795,287.31896,-49.47914,527.01582,6.1691,-978.86044,-0.15246,-0.0668,-978.91139,-0.16562,-0.08376,1609.835692168,-2627.91053,-0.24277,-0.14127
25781,25948,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DOIFBMHNZDIPJT-UHFFFAOYSA-N,-3.421,349.23729,-62.69036,625.62711,6.97838,-1511.24344,-0.22361,-0.12912,-1511.30095,-0.22673,-0.13216,2653.878502266,-1451.70174,-0.2218,-0.11644
25782,25949,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DOXYJIZXJQUKFZ-UHFFFAOYSA-N,-0.825,265.77122,-38.98002,492.22262,5.88356,-983.12809,-0.17145,-0.08629,-983.16732,-0.18046,-0.09502,1519.680675668,-1352.55558,-0.22007,-0.1134
25783,25950,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,DPDMNJHNYMWVRW-UHFFFAOYSA-N,-3.611,276.79236,-50.96329,507.61153,6.00985,-1133.44008,-0.17234,-0.08668,-1133.49355,-0.18044,-0.09304,1778.853969523,-4498.13331,-0.27367,-0.17419
25784,25951,Oc1ccc(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,FAAZSFRXSOFVAK-UHFFFAOYSA-N,-3.126,281.56595,-50.57619,513.93681,6.06176,-1208.59672,-0.17303,-0.08282,-1208.65066,-0.18039,-0.0903,1923.867591363,-3251.29356,-0.23694,-0.15664
25785,25952,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,FDDDNYRMYLARPN-UHFFFAOYSA-N,-5.306,288.12446,-45.91923,525.66268,6.15799,-978.86808,-0.15651,-0.06809,-978.91515,-0.16909,-0.08354,1634.661637802,-812.96948,-0.17021,-0.08224
25786,25953,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4,FFFPJDZXXUTMKY-UHFFFAOYSA-N,-5.535,325.38812,-31.13775,575.40632,6.56623,-2004.50672,-0.2247,-0.13148,-2004.53477,-0.22118,-0.1286,2669.417634194,-1511.24517,-0.22325,-0.13593
25787,25954,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(cc4)C(=O)O,FGTRCLVBGMIAGM-UHFFFAOYSA-N,-3.434,275.4095,-35.56396,508.34449,6.01587,-946.06379,-0.2084,-0.10605,-946.09539,-0.21332,-0.11223,1448.94722734,-2004.50422,-0.22805,-0.12492
25788,25955,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,FHGWVCBAVFVFDH-UHFFFAOYSA-N,-5.41,341.0056,-46.23281,603.67624,6.79823,-2004.4989,-0.23717,-0.13238,-2004.5458,-0.22544,-0.11939,2526.473446857,-1511.23245,-0.21907,-0.12496
25789,25956,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FHSWEJYNOVHJTO-UHFFFAOYSA-N,-0.889,473.16357,-49.72266,764.16084,8.1153,-4498.12149,-0.26862,-0.17464,-4498.17069,-0.25211,-0.15864,6935.48442098,-2076.39647,-0.22923,-0.13896
25790,25957,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(F)cc4,FKAWPUZQKZDYEM-UHFFFAOYSA-N,-5.355,268.42582,-37.05763,497.98621,5.93086,-868.26523,-0.16711,-0.07781,-868.30148,-0.17551,-0.09113,1370.41085414,-1888.00593,-0.22975,-0.13896
25791,25958,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,FOTDJEXIJJLURD-UHFFFAOYSA-N,-5.255,270.65584,-38.83547,499.3403,5.94197,-1058.28351,-0.17274,-0.08506,-1058.32343,-0.18071,-0.09385,1658.862464504,-1352.55636,-0.21714,-0.11299
25792,25959,Nc1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,FRDZJJNGKAEOPQ-UHFFFAOYSA-N,-3.599,298.90379,-45.99004,544.70009,6.31423,-1134.4474,-0.21235,-0.10731,-1134.49029,-0.2159,-0.11118,1825.413219968,-4498.11301,-0.27048,-0.17858
25793,25960,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,FRGISZQZLFBLEI-UHFFFAOYSA-N,-3.283,279.33004,-43.81626,514.52665,6.0666,-923.56777,-0.15395,-0.06805,-923.6129,-0.16792,-0.08464,1493.718888885,-955.97195,-0.20386,-0.09678
25794,25961,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,FTMIOJDDQRTIPT-UHFFFAOYSA-N,-3.421,369.08703,-73.42205,646.9534,7.1534,-1699.62024,-0.22378,-0.12835,-1699.68956,-0.2287,-0.13118,3139.745408957,-978.85943,-0.15396,-0.0726
25795,25962,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,FTWHLAFZHYLPRW-UHFFFAOYSA-N,-3.443,269.60375,-39.38025,499.17421,5.94061,-868.26311,-0.16448,-0.07627,-868.30301,-0.1755,-0.09101,1361.305792002,-3874.73088,-0.26597,-0.17092
25796,25963,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,FVUZNJFVAKHMIO-UHFFFAOYSA-N,-3.082,301.8149,-46.29135,544.7314,6.31449,-1134.45372,-0.21463,-0.11604,-1134.4968,-0.21827,-0.12064,1812.241453191,-3251.33777,-0.26135,-0.15248
25797,25964,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FXPYFMFBFDNEIM-UHFFFAOYSA-N,-0.838,282.99635,-22.57769,518.48521,6.09909,-1253.41319,-0.21802,-0.11054,-1253.43238,-0.21592,-0.10796,1774.534786812,-978.8697,-0.14864,-0.06236
25798,25965,Oc1ccc(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,FXTQWBAONCKQEL-UHFFFAOYSA-N,-3.645,283.50151,-23.798,521.077,6.12036,-1253.41978,-0.21693,-0.10984,-1253.44086,-0.21467,-0.1074,1770.439733509,-2627.91181,-0.24625,-0.14599
25799,25966,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,GBIJRKQTNZLEPN-UHFFFAOYSA-N,-3.236,415.80997,-47.46393,692.90148,7.53049,-3251.32824,-0.26088,-0.16895,-3251.37702,-0.23923,-0.1482,4574.240395903,-3251.32072,-0.26274,-0.16196
25800,25967,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(c4)O,GBYXLHHZTHQRMR-UHFFFAOYSA-N,-2.941,297.09443,-52.93561,539.98693,6.27555,-1034.15824,-0.14365,-0.06827,-1034.21348,-0.15928,-0.08414,1763.709641305,-2004.49528,-0.23293,-0.13252
25801,25968,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,GCBOTLVNRFWHSU-UHFFFAOYSA-N,-3.523,338.82307,-42.60245,594.27365,6.72107,-2004.50082,-0.24296,-0.13946,-2004.54468,-0.22604,-0.12126,2606.905979152,-923.57236,-0.15799,-0.06962
25802,25969,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,GFHGTBKQWLZFKB-UHFFFAOYSA-N,-3.334,343.75405,-62.29232,608.95813,6.84158,-1511.22049,-0.21562,-0.1284,-1511.27836,-0.21965,-0.13484,2775.639602557,-1322.84388,-0.22188,-0.11987
25803,25970,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,GGCDCAIDHFKNJF-UHFFFAOYSA-N,-5.266,447.25756,-49.94843,721.00073,7.76109,-3874.70341,-0.25704,-0.17164,-3874.75419,-0.23979,-0.15497,5834.396423571,-2627.90839,-0.24916,-0.14613
25804,25971,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,GHIBKSJZYAMNDE-UHFFFAOYSA-N,-1.2,283.42761,-23.074,518.24574,6.09712,-1253.41602,-0.21644,-0.10941,-1253.43597,-0.21636,-0.10769,1783.052406808,-946.06843,-0.20354,-0.10677
25805,25972,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4,GJUPODWHWCYUII-UHFFFAOYSA-N,-3.59,276.64178,-23.94045,509.76526,6.02753,-1154.26859,-0.21263,-0.10646,-1154.28937,-0.21228,-0.1059,1631.733736594,-868.25979,-0.14114,-0.07875
25806,25973,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(cc4)C(=O)O,GNUGSZQPDRNNSK-UHFFFAOYSA-N,-3.388,405.83128,-48.36875,691.25506,7.51697,-3251.33051,-0.25881,-0.15318,-3251.37875,-0.24064,-0.1344,4401.244103819,-923.56469,-0.1583,-0.0762
25807,25974,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,GORDBNVZPQCXHM-UHFFFAOYSA-N,-3.663,370.89749,-40.72314,633.77372,7.04524,-2627.92087,-0.24699,-0.14906,-2627.96079,-0.23294,-0.13454,3540.445869963,-3874.72461,-0.26809,-0.16434
25808,25975,Oc1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,GVTDUWFACXOTLN-UHFFFAOYSA-N,-3.089,407.27879,-46.8509,683.46098,7.45301,-3251.31471,-0.25489,-0.16201,-3251.36121,-0.23778,-0.14415,4580.874969875,-1322.83731,-0.21823,-0.11825
25809,25976,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HEQOPTJXFFJSLW-UHFFFAOYSA-N,-1.272,271.21081,-49.45673,500.60829,5.95238,-1058.28177,-0.17939,-0.08295,-1058.33397,-0.18899,-0.09293,1636.908039921,-868.26225,-0.16802,-0.08049
25810,25977,Oc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,HGBHPNXQXDXGLH-UHFFFAOYSA-N,-3.661,289.09135,-23.08378,529.67914,6.19096,-1352.55783,-0.21814,-0.1129,-1352.57799,-0.2142,-0.108,1902.684828547,-1888.02039,-0.22783,-0.1342
25811,25978,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,HGNBBYDNGVENIO-UHFFFAOYSA-N,-5.289,397.43332,-78.58449,685.88634,7.47291,-1888.01857,-0.22928,-0.14231,-1888.09226,-0.2343,-0.14729,3643.680091038,-2627.91925,-0.2509,-0.14624
25812,25979,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,HGNPFIPTYFZOTH-UHFFFAOYSA-N,-3.479,271.19064,-50.56846,500.19158,5.94896,-1058.27908,-0.17637,-0.0784,-1058.33279,-0.18711,-0.09152,1630.323265168,-3251.34184,-0.25623,-0.15559
25813,25980,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4,HHMLTIAPNSXTNJ-UHFFFAOYSA-N,-3.295,314.82564,-57.28897,564.99631,6.4808,-1144.75542,-0.14975,-0.06457,-1144.81524,-0.16403,-0.08027,2058.490944547,-923.56374,-0.1569,-0.07001
25814,25981,Nc1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,HLUQCXSROAQWPT-UHFFFAOYSA-N,-3.578,351.22355,-67.5768,622.28002,6.95091,-1511.23345,-0.22581,-0.1291,-1511.29809,-0.2275,-0.12921,2596.798413384,-1089.46005,-0.15119,-0.06448
25815,25982,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,HMIASBRNNSEIEZ-UHFFFAOYSA-N,-2.957,287.25967,-46.46378,525.52496,6.15686,-978.86344,-0.15667,-0.07025,-978.91099,-0.17066,-0.08542,1624.506817533,-1511.23626,-0.22135,-0.13032
25816,25983,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,HMNWRYDDVIWJLF-UHFFFAOYSA-N,-2.971,266.08261,-45.43336,492.17601,5.88318,-983.13172,-0.17856,-0.08487,-983.17757,-0.18816,-0.09359,1495.610160155,-1134.4482,-0.21078,-0.11369
25817,25984,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,HMWPGSFZGGCLQG-UHFFFAOYSA-N,-3.36,324.02656,-58.21556,577.13491,6.58041,-1200.0565,-0.14951,-0.06399,-1200.11749,-0.16365,-0.0787,2217.880165803,-1055.12261,-0.2084,-0.10163
25818,25985,c1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,HTOHUJPLLZAHJY-UHFFFAOYSA-N,-2.962,417.81863,-52.26186,707.37107,7.64923,-3251.32981,-0.26012,-0.15974,-3251.38319,-0.24226,-0.14046,4424.001237143,-978.86056,-0.15248,-0.0668
25819,25986,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,IEDNEHOXKRBFIR-UHFFFAOYSA-N,-5.434,276.1826,-23.41909,508.08474,6.01374,-1154.26275,-0.21262,-0.10553,-1154.28328,-0.21333,-0.1054,1639.099789247,-1511.24419,-0.22355,-0.12904
25820,25987,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(C(=O)O)c(c4)C(=O)O,IEIOLEOKTAQMKE-UHFFFAOYSA-N,-3.33,289.16821,-47.21821,527.22396,6.17081,-978.86477,-0.15109,-0.06748,-978.91352,-0.16588,-0.08343,1642.665111526,-983.12811,-0.17148,-0.08623
25821,25988,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(F)c(F)c4,IFAJDHBGAFXWSA-UHFFFAOYSA-N,-5.399,269.27635,-23.17213,497.69853,5.9285,-1055.11198,-0.20873,-0.10192,-1055.13165,-0.2109,-0.10382,1508.003070636,-1133.44009,-0.17231,-0.08667
25822,25989,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4,IJVUCHVWZICBME-UHFFFAOYSA-N,-5.231,416.83844,-51.2015,711.78922,7.68549,-3251.32777,-0.25753,-0.1641,-3251.37992,-0.2391,-0.14714,4438.749968414,-1208.59674,-0.17302,-0.08275
25823,25990,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,INHUXPCRFZTUDW-UHFFFAOYSA-N,-3.492,281.53896,-49.68946,514.37484,6.06536,-1208.59151,-0.16956,-0.07916,-1208.6446,-0.18026,-0.09063,1926.731866369,-978.86816,-0.15651,-0.06803
25824,25991,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,IOKWLMVEVXWKJB-UHFFFAOYSA-N,-3.568,262.91214,-25.09518,488.44434,5.85255,-955.96795,-0.20323,-0.09807,-955.98994,-0.20706,-0.10164,1369.095716891,-2004.50539,-0.22479,-0.13146
25825,25992,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,IQUFNOYSNBBMCW-UHFFFAOYSA-N,-0.823,270.1149,-24.19148,498.59613,5.93586,-1055.11906,-0.21113,-0.10163,-1055.14064,-0.21476,-0.10422,1516.318053319,-946.06384,-0.20837,-0.10599
25826,25993,c1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,IVPUAWARQVPTPT-UHFFFAOYSA-N,-3.563,296.24688,-37.01057,540.79599,6.28219,-1381.08307,-0.21469,-0.10927,-1381.11837,-0.21497,-0.10934,1760.206555594,-2004.49832,-0.23717,-0.13234
25827,25994,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,IWKPVDCNPXBEFO-UHFFFAOYSA-N,-3.774,271.59164,-48.15151,500.33113,5.9501,-1058.28064,-0.1701,-0.0858,-1058.33024,-0.1804,-0.09458,1637.284228059,-4498.12162,-0.26862,-0.17459
25828,25995,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)cc(F)c4,IYFXPVSEXMLRRH-UHFFFAOYSA-N,-5.326,276.66359,-52.737,508.05487,6.01349,-1133.43659,-0.16896,-0.08375,-1133.49163,-0.18001,-0.09269,1768.063220279,-868.26531,-0.16711,-0.07781
25829,25996,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,IZOXMTVAZGMEFQ-UHFFFAOYSA-N,-3.555,393.13398,-84.17139,686.87807,7.48105,-1887.99965,-0.22793,-0.13789,-1888.0795,-0.23119,-0.13897,3623.34976839,-1058.28353,-0.17274,-0.08498
25830,25997,Oc1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,JCBGUIFSMZKSRO-UHFFFAOYSA-N,-2.769,276.65945,-23.87934,508.24421,6.01504,-1154.26541,-0.21231,-0.10475,-1154.28657,-0.2139,-0.1053,1646.133772388,-1134.44745,-0.21232,-0.10723
25831,25998,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,JEOWSKBQUKGBCV-UHFFFAOYSA-N,-3.543,275.75266,-22.69388,508.30452,6.01554,-1154.25313,-0.213,-0.10521,-1154.27248,-0.21363,-0.10548,1653.608332363,-923.56784,-0.15396,-0.06798
25832,25999,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(c4)N,JFJQROIFHKWNGC-UHFFFAOYSA-N,-3.546,327.63562,-57.04166,582.4828,6.6243,-1322.84375,-0.21939,-0.12412,-1322.89859,-0.22171,-0.12829,2219.289657549,-1699.62037,-0.22373,-0.12829
25833,26000,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,JGCCGQLHXITZFJ-UHFFFAOYSA-N,-5.246,287.48344,-44.39047,524.24391,6.14635,-978.86155,-0.15929,-0.07103,-978.90711,-0.17124,-0.08543,1642.526881451,-868.26318,-0.16447,-0.07625
25834,26001,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,JGPCRBUXKOGQNG-UHFFFAOYSA-N,-5.411,276.249,-23.81008,508.97244,6.02102,-1154.26386,-0.21305,-0.10603,-1154.28492,-0.21294,-0.10549,1634.568233108,-1134.45378,-0.2146,-0.11601
25835,26002,Fc1ccc(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,JGYAGHPULCRRFJ-UHFFFAOYSA-N,-5.028,374.84695,-49.51165,657.00718,7.23591,-2627.91756,-0.24557,-0.13947,-2627.9667,-0.23253,-0.1247,3344.647475342,-1253.41319,-0.21802,-0.11049
25836,26003,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,JIUUKOWLPRPVEA-UHFFFAOYSA-N,-3.252,394.42345,-79.5727,680.84644,7.43155,-1888.01041,-0.22573,-0.13945,-1888.08479,-0.23076,-0.14425,3697.666658698,-1253.41976,-0.21693,-0.10983
25837,26004,c1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,JKVPIPZYLUOPNA-UHFFFAOYSA-N,-3.318,349.96999,-62.07346,612.51532,6.87077,-1511.22922,-0.22007,-0.13642,-1511.28877,-0.2243,-0.14302,2698.314579434,-3251.32835,-0.26091,-0.16883
25838,26005,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,JLDNRZRTGBGLJO-UHFFFAOYSA-N,-3.292,391.78961,-84.64839,678.49738,7.41227,-1888.00462,-0.22878,-0.13617,-1888.08496,-0.23322,-0.13611,3618.742154135,-1034.15833,-0.14369,-0.06824
25839,26006,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,JTQDVQQKTVFDIX-UHFFFAOYSA-N,-5.208,259.55653,-31.89355,483.38063,5.81099,-812.96589,-0.17343,-0.08118,-812.99658,-0.18161,-0.09365,1249.928295515,-2004.50015,-0.24295,-0.13941
25840,26007,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)cc(c4)O,JUZBXHOMRNVPHR-UHFFFAOYSA-N,-3.225,454.29428,-63.18626,760.27838,8.08343,-3874.71372,-0.26924,-0.16945,-3874.77999,-0.24631,-0.14408,5510.792151498,-1511.22185,-0.21559,-0.12835
25841,26008,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(c4)O,JVBOBHVNFMZEEE-UHFFFAOYSA-N,-2.933,338.54249,-40.58286,597.15392,6.74471,-2004.49955,-0.22941,-0.13369,-2004.53902,-0.22135,-0.12729,2635.072580388,-3874.70518,-0.2571,-0.17143
25842,26009,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,JXSZZUDXCOVBNJ-UHFFFAOYSA-N,-5.208,276.71699,-25.59062,510.51161,6.03365,-1154.27286,-0.20856,-0.10489,-1154.29572,-0.20861,-0.10417,1616.427861982,-1253.41597,-0.21647,-0.10935
25843,26010,Fc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,JYELUNBSIJKYGO-UHFFFAOYSA-N,-5.05,271.0517,-51.89065,502.57009,5.96848,-1058.28326,-0.17144,-0.08007,-1058.33607,-0.18226,-0.09151,1613.398768514,-1154.26859,-0.21264,-0.1064
25844,26011,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,JZAXYFFTLOVSEK-UHFFFAOYSA-N,-3.048,271.10552,-51.22007,500.15692,5.94867,-1058.27896,-0.17673,-0.08001,-1058.33272,-0.1879,-0.0926,1627.177090822,-3251.3306,-0.25875,-0.15311
25845,26012,O=S(=O)(O)c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,KAFSJXYUOPZJCY-UHFFFAOYSA-N,-3.412,260.02067,-32.06407,481.49125,5.79549,-907.98162,-0.19223,-0.09224,-908.01258,-0.19915,-0.09622,1392.187664524,-2627.92098,-0.24698,-0.14895
25846,26013,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(N)c(c4)N,KDKRPAUWFGTNJA-UHFFFAOYSA-N,-3.485,327.77463,-56.78034,586.09436,6.65394,-1322.85008,-0.22286,-0.12684,-1322.90295,-0.22453,-0.12858,2180.944104706,-3251.31491,-0.25493,-0.16192
25847,26014,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,KDZUCTPHYKKRPJ-UHFFFAOYSA-N,-3.243,265.64105,-39.38118,490.49735,5.8694,-983.13081,-0.18442,-0.08509,-983.1703,-0.19135,-0.09434,1515.436112794,-1058.28179,-0.17943,-0.08288
25848,26015,Oc1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,KFQDHONLYXENTF-UHFFFAOYSA-N,-2.862,282.6719,-23.28749,519.08315,6.104,-1253.41037,-0.21732,-0.11033,-1253.43095,-0.21463,-0.10728,1767.439759561,-1352.55781,-0.21812,-0.11286
25849,26016,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,KHHNMAZLJPGJKQ-UHFFFAOYSA-N,-3.578,385.81752,-53.96587,667.23387,7.31984,-2627.91098,-0.24581,-0.1423,-2627.96611,-0.23193,-0.12869,3445.794249018,-1888.01869,-0.22924,-0.14229
25850,26017,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,KIKDDYWWTNSHLW-UHFFFAOYSA-N,-3.338,287.21023,-46.41722,523.75303,6.14232,-978.86347,-0.15583,-0.06852,-978.91158,-0.16865,-0.08428,1627.966129072,-1058.27909,-0.17638,-0.07836
25851,26018,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KIQQNUWLLRDVHG-UHFFFAOYSA-N,-0.897,296.40662,-50.18532,537.8681,6.25816,-1034.1601,-0.15725,-0.06925,-1034.21178,-0.17019,-0.08441,1770.558630089,-1144.75545,-0.14974,-0.06452
25852,26019,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KJHOLUGDWWGSCV-UHFFFAOYSA-N,-1.276,438.06585,-100.01171,747.15039,7.9757,-2264.77538,-0.23153,-0.1436,-2264.86961,-0.23695,-0.14664,4778.197589922,-1511.23454,-0.22576,-0.12905
25853,26020,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4,KNVQAJVHAWYAQO-UHFFFAOYSA-N,-5.502,282.64531,-22.79459,518.27334,6.09735,-1253.40529,-0.21679,-0.10884,-1253.42534,-0.21601,-0.10704,1788.319840912,-978.86356,-0.15674,-0.07022
25854,26021,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,KORWTMSGOMSXQD-UHFFFAOYSA-N,-3.361,375.62447,-73.11433,655.92135,7.227,-1699.63258,-0.22856,-0.13397,-1699.70164,-0.23098,-0.13675,3113.491619725,-983.13174,-0.17858,-0.08481
25855,26022,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KQEUZZSLPGOMKS-UHFFFAOYSA-N,-1.475,271.17662,-49.96357,499.9703,5.94714,-1058.28738,-0.17473,-0.08286,-1058.33859,-0.18419,-0.09177,1623.198878702,-1200.05646,-0.14951,-0.06393
25856,26023,Fc1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,KRCVNIIHCFFUJA-UHFFFAOYSA-N,-5.126,270.30087,-25.58282,501.40337,5.9589,-1055.12654,-0.20508,-0.10046,-1055.14924,-0.2077,-0.1025,1490.461532719,-3251.32989,-0.26007,-0.15964
25857,26024,Fc1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,KTAWRWVTSFBLPQ-UHFFFAOYSA-N,-5.227,271.3578,-48.8342,500.29535,5.94981,-1058.28294,-0.17395,-0.08413,-1058.33287,-0.18549,-0.09318,1635.49313833,-1154.26274,-0.21266,-0.10548
25858,26025,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KTPKJHZAACEIGJ-UHFFFAOYSA-N,-0.891,370.09363,-37.73212,650.53642,7.18281,-2627.91646,-0.24083,-0.15354,-2627.95276,-0.22654,-0.1432,3616.1414866,-978.8648,-0.1511,-0.06739
25859,26026,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,KWDAVFHFQKJPIS-UHFFFAOYSA-N,-0.897,271.45743,-46.42086,499.65076,5.94452,-1058.27997,-0.174,-0.08324,-1058.32789,-0.18616,-0.09383,1648.918797099,-1055.112,-0.20874,-0.10188
25860,26027,Nc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,KZBDXASUAXSGPZ-UHFFFAOYSA-N,-3.643,279.2663,-42.3101,513.35089,6.05695,-923.56189,-0.13858,-0.07055,-923.60181,-0.14944,-0.08469,1521.451445476,-3251.32786,-0.25755,-0.16401
25861,26028,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,LAWRIMKMEAZUGD-UHFFFAOYSA-N,-3.324,353.6214,-67.76332,622.67144,6.95412,-1511.2387,-0.22781,-0.13315,-1511.3035,-0.22841,-0.13421,2611.077079749,-1208.59154,-0.16957,-0.07911
25862,26029,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,LHHSOBNOLFRDNM-UHFFFAOYSA-N,-1.971,326.44403,-52.51318,576.55418,6.57565,-1322.84712,-0.21461,-0.12923,-1322.89662,-0.22004,-0.13592,2255.633340215,-955.96796,-0.20323,-0.09803
25863,26030,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,LJHDKTYTTBASEI-UHFFFAOYSA-N,-3.388,282.71768,-25.0028,520.58187,6.1163,-1253.41334,-0.21254,-0.10894,-1253.43581,-0.21017,-0.10575,1753.570722213,-1055.11902,-0.21114,-0.10157
25864,26031,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,LLJKIEYIWUCFAS-UHFFFAOYSA-N,-2.633,286.92635,-46.77242,523.47067,6.14,-978.86072,-0.15959,-0.07263,-978.90846,-0.1713,-0.08713,1639.008487474,-1381.08322,-0.2147,-0.10924
25865,26032,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,LNLHXUPLWROXJW-UHFFFAOYSA-N,-2.958,461.13532,-55.36005,750.86676,8.00619,-3874.74003,-0.27271,-0.17518,-3874.79619,-0.24937,-0.15355,5633.892997453,-1058.28064,-0.17007,-0.08573
25866,26033,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,LQLJFCRVBIDLOI-UHFFFAOYSA-N,-5.209,384.11171,-50.23014,652.74648,7.20094,-2627.91272,-0.25055,-0.15146,-2627.96425,-0.23272,-0.13359,3517.407993255,-1133.43656,-0.16894,-0.08369
25867,26034,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LRSFSZDOFYCHGR-UHFFFAOYSA-N,-0.894,319.58258,-51.75933,572.69207,6.54395,-1322.84169,-0.21295,-0.12007,-1322.88849,-0.21801,-0.12602,2283.477182341,-1887.99981,-0.22792,-0.13787
25868,26035,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,LTYVZLDCYAFVGR-UHFFFAOYSA-N,-5.201,282.94015,-22.57792,517.86452,6.094,-1253.41354,-0.21665,-0.11012,-1253.4328,-0.21578,-0.1077,1775.042559708,-1154.26538,-0.21234,-0.1047
25869,26036,Nc1ccc(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,LVFLNRXTWHKCDZ-UHFFFAOYSA-N,-3.473,269.86798,-25.74299,499.87787,5.94638,-1055.12269,-0.2044,-0.10162,-1055.14535,-0.20618,-0.10269,1482.147747038,-1154.2531,-0.21302,-0.10515
25870,26037,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,MCLZHZAOHGFCES-UHFFFAOYSA-N,-0.904,286.67434,-53.47975,522.75224,6.13411,-1283.74611,-0.16846,-0.07758,-1283.80394,-0.17969,-0.08895,2066.531261982,-1322.84381,-0.21931,-0.12405
25871,26038,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,MCOIAOCYQYTAIQ-UHFFFAOYSA-N,-1.267,265.58368,-39.67429,491.58479,5.87832,-983.12879,-0.18178,-0.08242,-983.16878,-0.19092,-0.09428,1512.522080868,-978.86163,-0.15933,-0.07098
25872,26039,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)cc(c4)N,MDMMXGWMKJCITL-UHFFFAOYSA-N,-3.461,269.4608,-36.86593,497.56352,5.92739,-868.26812,-0.16283,-0.07377,-868.30416,-0.17431,-0.08788,1376.248780547,-1154.26385,-0.21305,-0.10601
25873,26040,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MEKZXECVCPXJQS-UHFFFAOYSA-N,-1.502,260.93014,-42.43405,486.18196,5.83398,-907.97235,-0.18245,-0.08628,-908.01424,-0.19181,-0.09627,1362.052206745,-2627.9177,-0.24556,-0.13941
25874,26041,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MGQCVRIKWBYNKW-UHFFFAOYSA-N,-1.233,278.33134,-41.97741,511.72307,6.04359,-923.56728,-0.15862,-0.0704,-923.60879,-0.17053,-0.08521,1499.708574782,-1888.01056,-0.2257,-0.13943
25875,26042,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,MGYIGMFESTWBKS-UHFFFAOYSA-N,-1.985,291.7701,-52.79719,528.36206,6.18015,-1358.90211,-0.17117,-0.08001,-1358.96009,-0.1796,-0.08855,2226.893392987,-1511.23059,-0.21994,-0.13635
25876,26043,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,MOXIMNPTYLPAJY-UHFFFAOYSA-N,-3.378,298.75518,-48.41485,540.39765,6.27892,-1034.16061,-0.15111,-0.0678,-1034.21179,-0.16532,-0.08332,1787.556029559,-1888.00478,-0.22879,-0.1361
25877,26044,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(C(=O)O)c(c4)C(=O)O,MOXONQNUJMQTOD-UHFFFAOYSA-N,-3.561,276.76953,-25.08719,511.12915,6.03872,-1154.26946,-0.21203,-0.10538,-1154.2924,-0.21183,-0.10491,1629.713021758,-812.96594,-0.17353,-0.08112
25878,26045,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,MPTFCRQPJQYULM-UHFFFAOYSA-N,-1.561,288.24091,-48.00356,525.88505,6.15982,-978.8585,-0.14519,-0.0715,-978.90836,-0.1594,-0.08687,1634.330452359,-3874.71499,-0.26916,-0.16932
25879,26046,c1ccc(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,MTNGJUCLVZAJCY-UHFFFAOYSA-N,-3.932,265.98193,-47.1716,494.48193,5.9021,-983.1289,-0.17532,-0.08191,-983.17627,-0.18594,-0.09325,1486.298916686,-2004.49853,-0.22948,-0.13367
25880,26047,Nc1ccc(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,MUEYPCQGMOXTKG-UHFFFAOYSA-N,-3.377,296.80911,-53.02806,538.17441,6.26067,-1034.1558,-0.14639,-0.07054,-1034.21108,-0.15993,-0.08587,1778.094411446,-1154.27285,-0.20855,-0.10488
25881,26048,Nc1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,MVCSOXQUDVDHIG-UHFFFAOYSA-N,-3.355,451.35406,-54.70166,750.60199,8.00402,-3874.72661,-0.26764,-0.16903,-3874.78096,-0.24755,-0.14961,5611.437964354,-1058.28324,-0.17145,-0.08
25882,26049,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,MWQYDPUQWGYQQX-UHFFFAOYSA-N,-0.864,296.09125,-51.10372,538.2474,6.26127,-1034.16373,-0.15212,-0.06544,-1034.21696,-0.16541,-0.08172,1756.2557131,-1058.27895,-0.17676,-0.07997
25883,26050,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,MWYDPUUHHUFQGA-UHFFFAOYSA-N,-3.471,324.94424,-56.80296,583.91353,6.63605,-1322.8426,-0.22008,-0.11789,-1322.89639,-0.22291,-0.12099,2209.462579083,-907.98165,-0.19227,-0.09218
25884,26051,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,NCKBXQWQGBKJNZ-UHFFFAOYSA-N,-3.212,349.66366,-62.77476,616.70525,6.90516,-1511.23624,-0.21964,-0.13314,-1511.29548,-0.22508,-0.1369,2680.042440621,-1322.85014,-0.2228,-0.12677
25885,26052,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NLCUCLQXJBWFJT-UHFFFAOYSA-N,-3.139,297.49183,-50.11541,539.82928,6.27426,-1034.15676,-0.1505,-0.06898,-1034.20986,-0.16507,-0.08455,1778.252219003,-983.13084,-0.18446,-0.08502
25886,26053,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,NMWTUCNHYUHPRJ-UHFFFAOYSA-N,-1.434,391.55331,-78.96535,682.11016,7.44192,-1888.00432,-0.22671,-0.13739,-1888.07787,-0.23177,-0.14196,3678.715049558,-1253.41037,-0.2173,-0.11027
25887,26054,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,NNARQGTZKBQLMC-UHFFFAOYSA-N,-5.138,277.89554,-41.0378,509.19783,6.02287,-923.56502,-0.16559,-0.07439,-923.60674,-0.17492,-0.08803,1513.327778146,-2627.91114,-0.24576,-0.14224
25888,26055,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,NOWBCQPAVLGBIZ-UHFFFAOYSA-N,-1.378,255.75163,-29.32299,471.78658,5.71584,-758.78537,-0.10559,-0.04254,-758.82256,-0.10711,-0.03785,1166.937238869,-978.86356,-0.1558,-0.06848
25889,26056,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(N)c(c4)N,NPVFQUJSUCJCBC-UHFFFAOYSA-N,-3.351,370.81074,-75.13559,638.89589,7.08727,-1700.78255,-0.15111,-0.11335,-1700.86637,-0.14804,-0.11266,3270.100148441,-1034.16019,-0.15727,-0.0692
25890,26057,c1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(c4)N,NQABJQZBUHRGNY-UHFFFAOYSA-N,-3.521,465.31719,-64.10562,784.89738,8.28548,-3875.90071,-0.18078,-0.13375,-3875.97896,-0.15937,-0.11667,5660.052351465,-2264.77559,-0.2315,-0.14356
25891,26058,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)ccc(C(=O)O)c4C(=O)O,NQZHLTWFHNLYES-UHFFFAOYSA-N,-3.373,409.4971,-50.93539,694.60552,7.54447,-3252.48483,-0.17375,-0.11503,-3252.5481,-0.14728,-0.09825,4441.344421917,-1253.40522,-0.21682,-0.1088
25892,26059,O=C(O)c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,NZYMTEPMKOQBBG-UHFFFAOYSA-N,-3.296,352.11694,-68.68564,618.88299,6.92303,-1512.4004,-0.14959,-0.10724,-1512.47828,-0.14621,-0.10721,2697.590959738,-1699.63267,-0.22851,-0.1339
25893,26060,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,OALQCWWECLRJPB-UHFFFAOYSA-N,-5.396,453.31661,-62.66174,755.6228,8.04523,-3875.90249,-0.18323,-0.13212,-3875.97852,-0.1562,-0.1097,5536.512468904,-1058.28739,-0.17471,-0.08279
25894,26061,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(N)c(c4)N,ODQPBVLWROHGBH-UHFFFAOYSA-N,-3.359,301.49734,-27.42206,541.12324,6.28487,-1452.82124,-0.13354,-0.06789,-1452.85785,-0.11811,-0.05732,2088.254931736,-1055.12654,-0.2051,-0.10042
25895,26062,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,OFKXNEPHJGFJMS-UHFFFAOYSA-N,-3.426,304.34756,-47.35822,549.38854,6.35271,-1135.57939,-0.13398,-0.08616,-1135.63453,-0.13003,-0.09819,1856.729243852,-1058.28294,-0.17396,-0.08409
25896,26063,Oc1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,OGPRBATXLBGECI-UHFFFAOYSA-N,-3.648,318.65587,-54.9213,570.69069,6.52753,-1145.87866,-0.10756,-0.03693,-1145.94533,-0.11718,-0.03471,2096.264324288,-2627.91656,-0.24094,-0.15342
25897,26064,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,OHODEQPGRFHKIP-UHFFFAOYSA-N,-2.919,310.8337,-52.00993,557.10902,6.41607,-1090.57965,-0.10893,-0.03585,-1090.6425,-0.11972,-0.03429,1954.457158169,-1058.28,-0.17402,-0.08317
25898,26065,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,OJSJLEJBNSLSMH-UHFFFAOYSA-N,-3.079,420.40169,-55.88293,703.07843,7.61401,-3252.48436,-0.17053,-0.12161,-3252.55405,-0.15186,-0.10686,4598.621603839,-923.56187,-0.13853,-0.07055
25899,26066,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4,OOHKBNPVUNCKPA-UHFFFAOYSA-N,-3.522,273.19058,-33.37344,500.16997,5.94878,-869.39,-0.11471,-0.03338,-869.43132,-0.12109,-0.04061,1414.229597704,-1511.24034,-0.22767,-0.13302
25900,26067,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,OOHRAEWXHXHJIK-UHFFFAOYSA-N,-1.933,349.99555,-63.27621,611.51145,6.86254,-1512.40963,-0.14711,-0.10838,-1512.48002,-0.14643,-0.11061,2754.475316577,-1322.84718,-0.21453,-0.12921
25901,26068,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,OQWAHQIOOUNDJR-UHFFFAOYSA-N,-4.227,289.18516,-29.295,523.47199,6.14001,-1254.53711,-0.12635,-0.05766,-1254.57546,-0.11495,-0.04584,1789.464424218,-1253.41331,-0.21252,-0.10888
25902,26069,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,OZOOKILILQTFIW-UHFFFAOYSA-N,-2.402,380.36684,-52.8723,660.4035,7.26378,-2629.05461,-0.16239,-0.1058,-2629.11948,-0.13895,-0.09591,3384.931718798,-978.86082,-0.15956,-0.07256
25903,26070,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PBJRMRHKXXEANV-UHFFFAOYSA-N,-0.89,288.40332,-63.21338,520.99404,6.11968,-1209.69632,-0.09212,-0.03793,-1209.77228,-0.09932,-0.03433,1948.323126952,-3874.74109,-0.27263,-0.17506
25904,26071,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PBMJXGGVNPRUAL-UHFFFAOYSA-N,-0.814,354.35067,-68.39385,626.25765,6.98355,-1512.38666,-0.14827,-0.09669,-1512.46276,-0.1403,-0.10168,2637.50209743,-2627.91292,-0.25054,-0.15138
25905,26072,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,PBRGFMYQHINLNF-UHFFFAOYSA-N,-3.105,302.19699,-48.02735,542.73502,6.2981,-1035.28445,-0.11708,-0.03057,-1035.34377,-0.12713,-0.03542,1810.828640831,-1322.84179,-0.21291,-0.12002
25906,26073,Oc1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,PBSJNEBZYZXTAD-UHFFFAOYSA-N,-3.197,267.10021,-44.94605,489.98425,5.86519,-909.08925,-0.10085,-0.04054,-909.14405,-0.10452,-0.03422,1406.814791684,-1253.41352,-0.21666,-0.11007
25907,26074,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,PDQPZEFOGJVRRA-UHFFFAOYSA-N,-3.293,282.00786,-23.55016,516.41985,6.08214,-1155.40714,-0.13574,-0.04998,-1155.43777,-0.12908,-0.04732,1657.111799079,-1055.1227,-0.20441,-0.1016
25908,26075,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,PEWXOWGKASQKKA-UHFFFAOYSA-N,-5.487,374.97956,-46.18674,660.91644,7.26799,-2629.0654,-0.16169,-0.11317,-2629.12344,-0.14714,-0.10178,3654.373504512,-1283.74611,-0.16848,-0.07754
25909,26076,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)cc(c4)N,PFDPANKZAIGMML-UHFFFAOYSA-N,-3.322,375.05465,-46.5045,643.44544,7.12461,-2629.06641,-0.15792,-0.10516,-2629.1243,-0.14166,-0.09529,3543.842384791,-983.12881,-0.1818,-0.08237
25910,26077,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(cc4)C(=O)O,PKCYNTSTJPTANM-UHFFFAOYSA-N,-3.39,377.62326,-50.06385,652.76378,7.20108,-2629.06135,-0.16122,-0.10635,-2629.12415,-0.14275,-0.0942,3466.354291842,-868.26817,-0.16284,-0.07372
25911,26078,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(N)cc4,PKIDVQOJIIZQDM-UHFFFAOYSA-N,-3.091,288.79133,-28.52362,522.24428,6.12994,-1254.52874,-0.12602,-0.06341,-1254.56615,-0.11495,-0.05694,1801.97831994,-907.97239,-0.18243,-0.08623
25912,26079,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,PKRBAOZOTLMTLW-UHFFFAOYSA-N,-3.368,309.86973,-55.67291,557.7402,6.42125,-1090.58033,-0.1086,-0.0334,-1090.64759,-0.11946,-0.03177,1950.473612457,-923.56736,-0.15864,-0.07038
25913,26080,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,PQQYPPYESQYYCL-UHFFFAOYSA-N,-5.235,278.41605,-60.68361,507.65749,6.01023,-1059.39175,-0.09613,-0.03797,-1059.46436,-0.1019,-0.02871,1659.063126785,-1358.90211,-0.1712,-0.07994
25914,26081,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,PSHCQDYHVICNTQ-UHFFFAOYSA-N,-5.276,331.02783,-61.37867,589.79985,6.68435,-1323.99996,-0.13888,-0.09,-1324.06989,-0.13246,-0.09165,2220.936136845,-1034.1606,-0.15109,-0.06774
25915,26082,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,PUFJPDITHJKJSS-UHFFFAOYSA-N,-1.274,413.52597,-58.02096,702.25615,7.60726,-3252.46222,-0.17295,-0.12383,-3252.53366,-0.14906,-0.10962,4490.223353514,-1154.26943,-0.21205,-0.10533
25916,26083,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,PZBZGLSSMJLNLE-UHFFFAOYSA-N,-3.526,269.10074,-27.79956,491.57799,5.87827,-957.08944,-0.11425,-0.04656,-957.12479,-0.11131,-0.03656,1415.961552652,-978.85858,-0.14517,-0.07144
25917,26084,O=S(=O)(O)c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,QCCLBHZKRCJARY-UHFFFAOYSA-N,-2.341,272.76249,-51.25627,498.11441,5.93191,-984.23936,-0.09861,-0.03754,-984.30117,-0.10381,-0.03395,1535.317112117,-983.1289,-0.17531,-0.08185
25918,26085,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,QCEVGFIUWTUFHE-UHFFFAOYSA-N,-2.999,292.20768,-44.56916,530.76874,6.1999,-979.98457,-0.11287,-0.03177,-980.03863,-0.12179,-0.02952,1681.191178812,-1034.15588,-0.14637,-0.0705
25919,26086,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,QCGMLLIBIYDYPD-UHFFFAOYSA-N,-0.868,326.63221,-52.0825,576.53705,6.57551,-1324.02403,-0.13914,-0.10187,-1324.08097,-0.13962,-0.1063,2311.075765713,-3874.72808,-0.26756,-0.16892
25920,26087,Fc1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,QDKVIYAANGUMFM-UHFFFAOYSA-N,-5.223,267.16413,-45.54205,491.1227,5.87453,-909.08979,-0.1024,-0.04143,-909.1463,-0.10455,-0.03885,1389.016060284,-1034.16383,-0.15213,-0.06541
25921,26088,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4F,QDZIILMQBOQDPX-UHFFFAOYSA-N,-5.499,276.79425,-50.06658,502.63271,5.96899,-1059.38648,-0.10097,-0.06392,-1059.44837,-0.10276,-0.04286,1686.426879292,-1322.84268,-0.22002,-0.11782
25922,26089,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QFZYFMGZCDFHAK-UHFFFAOYSA-N,-1.31,282.63932,-28.75268,513.71566,6.05995,-1155.39038,-0.12271,-0.05473,-1155.42777,-0.11393,-0.04287,1660.397143841,-1511.23772,-0.21954,-0.13314
25923,26090,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,QGWUQZQQUVJUQU-UHFFFAOYSA-N,-1.393,328.79395,-55.64957,583.9298,6.63618,-1324.01144,-0.1376,-0.09388,-1324.07286,-0.13395,-0.09621,2267.915019017,-1034.15684,-0.1505,-0.06893
25924,26091,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4,QMFSPKNPMHNRCM-UHFFFAOYSA-N,-1.209,300.92842,-50.51333,542.42346,6.29555,-1035.28334,-0.10396,-0.03026,-1035.34408,-0.11548,-0.03573,1788.994853474,-1888.00452,-0.22668,-0.13735
25925,26092,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4,QMSOIJQGOQGXTN-UHFFFAOYSA-N,-3.28,292.86297,-65.31247,526.62705,6.16591,-1284.84505,-0.09443,-0.05873,-1284.92449,-0.0982,-0.0429,2095.50185603,-923.56509,-0.16563,-0.07433
25926,26093,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QOGOCZQISXCLFV-UHFFFAOYSA-N,-1.312,283.21617,-40.46239,515.98235,6.07855,-924.68716,-0.1095,-0.0307,-924.73719,-0.11876,-0.03914,1529.148388388,-758.78539,-0.10565,-0.04261
25927,26094,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4,QRCVMVKAGYFISD-UHFFFAOYSA-N,-5.281,276.1851,-44.23089,504.92126,5.98777,-869.37129,-0.08866,-0.03513,-869.42309,-0.09707,-0.03248,1388.153509784,-1700.78405,-0.151,-0.11336
25928,26095,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,QXZPTQWZUZOWFN-UHFFFAOYSA-N,-2.949,269.32891,-30.70403,494.11221,5.89907,-957.08691,-0.11384,-0.04894,-957.12652,-0.10956,-0.04411,1395.334821434,-3875.89968,-0.18081,-0.13375
25929,26096,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(c4)O,RAVSDBHCASFNFS-UHFFFAOYSA-N,-3.238,279.27698,-37.12746,507.47039,6.00869,-947.20034,-0.1185,-0.07044,-947.24478,-0.11952,-0.07891,1517.849291035,-3252.48263,-0.17345,-0.11529
25930,26098,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(C(=O)O)c(c4)C(=O)O,RJYDDTXRJVEXAR-UHFFFAOYSA-N,-3.384,278.01542,-58.68164,507.2054,6.00652,-1059.39224,-0.09685,-0.04007,-1059.46329,-0.1011,-0.03455,1649.357487244,-3875.9016,-0.18328,-0.13212
25931,26099,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4,RKTGNCMTOVKRQT-UHFFFAOYSA-N,-3.516,286.54892,-50.93255,520.80303,6.11811,-1209.70843,-0.11666,-0.04788,-1209.7746,-0.12187,-0.04342,1946.248406255,-1452.82026,-0.13349,-0.06795
25932,26100,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)cc(c4)O,RNTGKAPVYFQUBP-UHFFFAOYSA-N,-3.693,275.99845,-29.78564,503.64803,5.97732,-1056.24055,-0.11856,-0.05157,-1056.27931,-0.11171,-0.04277,1522.775528793,-1135.57881,-0.13386,-0.08629
25933,26101,Nc1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(N)c4N,ROHCYJKGAWZROB-UHFFFAOYSA-N,-3.521,284.55976,-54.0332,513.3433,6.05689,-924.6558,-0.08938,-0.05152,-924.71748,-0.096,-0.02852,1547.494734351,-1145.8728,-0.10772,-0.03648
25934,26102,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,SCFPHBOQVWLTJQ-UHFFFAOYSA-N,-1.36,309.14929,-56.63492,555.12683,6.3998,-1090.57754,-0.11161,-0.03732,-1090.6441,-0.1213,-0.03516,1968.418937864,-1090.57605,-0.10902,-0.03559
25935,26103,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,SDEOTDUDYAOHEF-UHFFFAOYSA-N,-5.38,396.72809,-86.10106,682.68855,7.44667,-1889.18069,-0.15865,-0.12008,-1889.27502,-0.15262,-0.11716,3702.415203832,-3252.48242,-0.17062,-0.12155
25936,26104,c1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,SERDNCPAGLGFOO-UHFFFAOYSA-N,-3.656,348.58206,-52.00722,617.92371,6.91516,-2005.63142,-0.14937,-0.08012,-2005.69557,-0.13375,-0.07392,2476.835685966,-869.39,-0.11475,-0.03337
25937,26105,Nc1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,SHADGLBICUGYIS-UHFFFAOYSA-N,-3.537,307.49388,-55.22792,554.99084,6.39868,-1135.58944,-0.13065,-0.07715,-1135.65526,-0.12415,-0.08402,1804.487958971,-1512.40964,-0.14703,-0.10841
25938,26106,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,SIQNKLKWEIZFST-UHFFFAOYSA-N,-5.412,291.64525,-43.15425,528.28807,6.17954,-979.98563,-0.11197,-0.0303,-980.038,-0.12123,-0.02895,1671.612061708,-1254.53703,-0.1263,-0.05768
25939,26107,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,SKMZLDKQROZMEW-UHFFFAOYSA-N,-1.252,277.91944,-54.78044,505.95155,5.99623,-1059.39105,-0.09559,-0.0377,-1059.4564,-0.10259,-0.0306,1681.924469839,-2629.05229,-0.16256,-0.10578
25940,26108,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,SMCURURHZWCYKD-UHFFFAOYSA-N,-5.291,272.13064,-47.55468,496.77535,5.92092,-984.24188,-0.098,-0.03742,-984.29892,-0.10333,-0.02874,1542.209645331,-1209.69634,-0.09208,-0.03796
25941,26109,c1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,SOTNHPDVRWWPAP-UHFFFAOYSA-N,-3.076,282.05343,-38.38855,513.09716,6.05487,-924.68709,-0.11221,-0.03288,-924.73435,-0.11964,-0.04043,1541.830128998,-1512.38673,-0.14801,-0.09654
25942,26110,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,SSFLBOLADTWTQS-UHFFFAOYSA-N,-5.295,283.86214,-40.03187,517.67296,6.09242,-924.68591,-0.1172,-0.03157,-924.73632,-0.12589,-0.03899,1540.369346877,-1035.28025,-0.11712,-0.02948
25943,26111,Fc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,STSCQXVBNSQENW-UHFFFAOYSA-N,-4.997,343.48573,-44.35252,601.81368,6.78295,-2005.63828,-0.14266,-0.08544,-2005.69449,-0.13245,-0.08079,2622.523933858,-909.08857,-0.10087,-0.04047
25944,26112,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,TUFNMGMOMFGLTH-UHFFFAOYSA-N,-3.512,281.96825,-55.47611,515.21807,6.07228,-1134.55691,-0.10974,-0.03806,-1134.62533,-0.11949,-0.03466,1801.819873616,-1155.40588,-0.13582,-0.04998
25945,26113,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,TUGLNOUVVVHTCN-UHFFFAOYSA-N,-3.248,282.6104,-28.8497,513.41375,6.05747,-1155.39209,-0.12265,-0.0535,-1155.42961,-0.11386,-0.04153,1658.056175001,-2629.06415,-0.16175,-0.11316
25946,26114,Oc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,TUVCZPSFIZUNRI-UHFFFAOYSA-N,-3.868,266.89708,-43.32155,489.10821,5.858,-909.09018,-0.09929,-0.03808,-909.14194,-0.10425,-0.02626,1417.741841817,-2629.06449,-0.15804,-0.10519
25947,26115,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4O,TYRDWEVGCJSETB-UHFFFAOYSA-N,-2.93,292.64438,-45.73183,532.137,6.21113,-979.98269,-0.10715,-0.0283,-980.03873,-0.11716,-0.03555,1665.165284665,-2629.05974,-0.16156,-0.10609
25948,26116,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,TZDHRYWBDRVYPL-UHFFFAOYSA-N,-3.074,282.52484,-30.29551,513.85256,6.06107,-1155.38732,-0.12221,-0.05469,-1155.42702,-0.11274,-0.04556,1648.613651886,-1254.5287,-0.12599,-0.06344
25949,26117,Fc1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,UAKZATSIOCCTPY-UHFFFAOYSA-N,-5.353,282.67224,-29.3619,513.28931,6.05645,-1155.39148,-0.12253,-0.0531,-1155.42949,-0.11375,-0.04437,1656.855466992,-1090.57432,-0.10866,-0.0332
25950,26118,Nc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,UCEZIZZKOJZZDJ-UHFFFAOYSA-N,-3.373,277.97215,-56.47635,505.98437,5.9965,-1059.39133,-0.09609,-0.03797,-1059.45931,-0.10154,-0.0333,1663.093863562,-1059.39106,-0.09616,-0.03802
25951,26119,Fc1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,UDJNWKXFCSBPEF-UHFFFAOYSA-N,-5.439,288.7084,-28.90167,522.39572,6.13118,-1254.53109,-0.12607,-0.05766,-1254.56915,-0.11481,-0.04349,1796.701766883,-1323.99998,-0.13852,-0.09004
25952,26120,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,UDMYTLHQXYPAGT-UHFFFAOYSA-N,-3.526,406.61954,-47.89597,684.92015,7.46499,-3252.49335,-0.17198,-0.11978,-3252.55316,-0.14983,-0.10435,4523.878092873,-3252.45985,-0.17296,-0.12404
25953,26121,c1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,UIKVHQZXXDHFDH-UHFFFAOYSA-N,-3.612,277.87129,-56.30881,506.40938,5.99999,-1059.39309,-0.09646,-0.03739,-1059.4606,-0.10213,-0.02879,1664.303945918,-957.08947,-0.11435,-0.04664
25954,26122,c1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4,UIRFAJZCPWSYCY-UHFFFAOYSA-N,-5.479,295.25938,-29.06109,532.8126,6.21667,-1353.67782,-0.12959,-0.06102,-1353.7164,-0.11599,-0.04539,1932.21568732,-984.23775,-0.09868,-0.03756
25955,26123,c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,UKSMAGOAGOIUCV-UHFFFAOYSA-N,-1.545,292.60398,-45.48287,531.2482,6.20383,-979.98124,-0.10095,-0.02768,-980.03764,-0.11295,-0.03654,1640.645837098,-979.98459,-0.11292,-0.03173
25956,26124,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,UOMOJLZBOACPJW-UHFFFAOYSA-N,-2.741,328.13733,-57.66339,583.47077,6.63241,-1323.9906,-0.14322,-0.09493,-1324.05716,-0.13917,-0.0995,2243.075813253,-1324.024,-0.13908,-0.1019
25957,26125,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4,UOXLRBPDCJWACH-UHFFFAOYSA-N,-3.398,350.02648,-66.66117,609.88291,6.84917,-1512.38812,-0.14079,-0.09554,-1512.46249,-0.13703,-0.09853,2747.672992258,-909.08863,-0.1024,-0.04135
25958,26126,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,USPULTZPRUYYDA-UHFFFAOYSA-N,-3.071,511.33714,-62.07642,863.72567,8.9324,-5122.69258,-0.19681,-0.15654,-5122.76741,-0.16941,-0.13771,8229.965494813,-1059.38526,-0.10094,-0.06389
25959,26127,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,UVCOMPZBTWLODP-UHFFFAOYSA-N,-3.568,281.59306,-42.31125,513.2531,6.05615,-947.18824,-0.1188,-0.06687,-947.23992,-0.11628,-0.07808,1476.683233338,-1155.38953,-0.12269,-0.05477
25960,26128,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,VFWZHOHKMKIACR-UHFFFAOYSA-N,-0.864,276.05512,-28.39064,503.22372,5.97384,-1056.24535,-0.11848,-0.04987,-1056.28187,-0.11259,-0.03925,1532.277022582,-1324.01145,-0.13717,-0.09393
25961,26129,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,VGPWTGMTUOSFNF-UHFFFAOYSA-N,-2.034,326.08488,-52.9947,576.59706,6.576,-1323.99842,-0.14047,-0.09522,-1324.05924,-0.13931,-0.10174,2297.125367011,-1035.27957,-0.10385,-0.02952
25962,26130,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(F)c(F)c4,VHHLEDPLXYLKQT-UHFFFAOYSA-N,-5.55,272.30864,-47.7363,496.66373,5.92001,-984.23934,-0.09876,-0.03985,-984.29716,-0.10395,-0.0327,1547.473400942,-1284.84401,-0.09438,-0.05874
25963,26131,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(O)c(c4)O,VPXOCWVRAAQSMT-UHFFFAOYSA-N,-3.162,443.20499,-55.9061,750.3804,8.0022,-3875.87379,-0.17683,-0.13108,-3875.94242,-0.15763,-0.12042,5872.87348574,-924.68674,-0.10949,-0.03069
25964,26132,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4,VTMYWCUERNAXIT-UHFFFAOYSA-N,-3.153,374.36019,-69.18032,646.2793,7.14787,-1700.81806,-0.15524,-0.12151,-1700.89117,-0.15411,-0.12383,3218.928537052,-869.37125,-0.08873,-0.03522
25965,26133,Oc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4,VTPDCUXBZXCRKQ-UHFFFAOYSA-N,-3.679,302.12164,-44.93838,542.94532,6.29983,-1135.59121,-0.13488,-0.08696,-1135.64518,-0.13491,-0.09548,1894.781643342,-957.08686,-0.11391,-0.04901
25966,26134,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)cc(c4)C(=O)O,WAHILYUGHHBQHR-UHFFFAOYSA-N,-3.569,275.74268,-27.20366,501.68171,5.96119,-1056.24295,-0.11866,-0.04881,-1056.27767,-0.11343,-0.03612,1545.354223757,-947.19963,-0.1182,-0.07087
25967,26136,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4,WCNQRVGSCQVRQR-UHFFFAOYSA-N,-5.273,301.52083,-51.43586,544.63233,6.31367,-1035.28117,-0.11293,-0.03446,-1035.34412,-0.12346,-0.0319,1824.187033436,-1059.39153,-0.09687,-0.04013
25968,26137,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4S(=O)(=O)O,WCQUPSOBQVXWSK-UHFFFAOYSA-N,-1.524,423.39378,-59.6211,713.03283,7.6957,-3252.47831,-0.17144,-0.11536,-3252.55178,-0.14937,-0.10024,4456.907816631,-1209.7084,-0.11659,-0.04789
25969,26138,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(c4)N,WCXJDQACMCDECK-UHFFFAOYSA-N,-3.445,324.6404,-55.45073,576.24972,6.57315,-1323.98165,-0.13892,-0.08819,-1324.04458,-0.13601,-0.09521,2320.155758356,-1056.2395,-0.11853,-0.05159
25970,26139,c1c(N)c(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4,WEFMMFPDCWOBKA-UHFFFAOYSA-N,-3.548,283.73353,-41.06639,517.97311,6.09489,-924.68545,-0.10466,-0.02948,-924.73694,-0.11533,-0.03909,1514.489958769,-924.65516,-0.08938,-0.05153
25971,26141,Fc1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4,WNVZRQJVSTYUON-UHFFFAOYSA-N,-5.301,345.85628,-47.44042,609.79787,6.84847,-2005.6327,-0.14661,-0.08875,-2005.6914,-0.13482,-0.08181,2617.417006036,-1889.18176,-0.15849,-0.12011
25972,26142,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,WPGLAVPYTOUSDG-UHFFFAOYSA-N,-3.387,467.09577,-68.65055,785.78703,8.29278,-3875.89458,-0.18169,-0.13133,-3875.9787,-0.15759,-0.11184,5558.465250642,-2005.63071,-0.14944,-0.08005
25973,26143,Oc1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(O)c(c4)O,WSLABLQVBOSBSV-UHFFFAOYSA-N,-3.175,282.4638,-57.69796,515.58478,6.07529,-1134.55195,-0.10706,-0.03617,-1134.62303,-0.12016,-0.03423,1824.788249187,-1135.58837,-0.13039,-0.07727
25974,26144,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)cc(F)c4,WVBDFBOMQUSTHP-UHFFFAOYSA-N,-5.424,301.94976,-53.66581,545.84061,6.32359,-1035.28251,-0.1118,-0.03303,-1035.34774,-0.12383,-0.03122,1809.31034545,-979.98564,-0.11199,-0.03027
25975,26145,c1c(O)c(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,WZFCKEHNCKDQDJ-UHFFFAOYSA-N,-3.22,372.79192,-79.634,648.56391,7.16662,-1700.77714,-0.1538,-0.11102,-1700.8646,-0.14882,-0.10945,3209.795035193,-1059.39093,-0.09559,-0.03767
25976,26146,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,XABAKGYJQZAFMR-UHFFFAOYSA-N,-1.265,307.78832,-26.03438,549.89221,6.35684,-1551.96356,-0.13764,-0.07203,-1551.99844,-0.12041,-0.05879,2248.053182723,-984.24109,-0.09801,-0.03747
25977,26147,c1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)ccc4O,XAVKVDPQWRWSDZ-UHFFFAOYSA-N,-3.266,396.5918,-89.44791,677.9023,7.40739,-1889.16358,-0.1527,-0.10647,-1889.26113,-0.14503,-0.1052,3666.422658745,-924.68605,-0.11219,-0.03267
25978,26148,Nc1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,XFRLQBPKBASCBE-UHFFFAOYSA-N,-3.42,275.469,-44.62621,502.01439,5.96392,-869.36989,-0.09142,-0.04472,-869.42248,-0.09805,-0.03103,1405.453491872,-924.68534,-0.11723,-0.03157
25979,26149,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)cc(c4)C(=O)O,XGAFZGSAGBVEOO-UHFFFAOYSA-N,-3.415,377.79157,-49.25232,653.51112,7.20722,-2629.05819,-0.15924,-0.10364,-2629.11868,-0.13839,-0.09558,3471.317549495,-2005.63728,-0.14298,-0.08544
25980,26150,O=C(O)c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,XGBATBJEIIRVNZ-UHFFFAOYSA-N,-3.486,420.25023,-57.1618,700.44645,7.59241,-3252.48537,-0.16981,-0.12027,-3252.55601,-0.14975,-0.10602,4529.858247791,-1134.5558,-0.10977,-0.03803
25981,26151,c1c(F)c(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4,XGRVZSQFPODQPT-UHFFFAOYSA-N,-5.198,272.64547,-52.02117,498.50056,5.93508,-984.24047,-0.09773,-0.03811,-984.30269,-0.1031,-0.0276,1537.186963364,-1155.39111,-0.12267,-0.05358
25982,26152,Fc1cc(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,XHBCRIGZMMGTJO-UHFFFAOYSA-N,-5.177,352.58172,-63.16031,618.68977,6.92145,-1512.42181,-0.14722,-0.10936,-1512.48964,-0.14433,-0.11076,2707.378815033,-909.08908,-0.09933,-0.03814
25983,26153,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4,XHHOGBCBZVCABV-UHFFFAOYSA-N,-3.5,277.54833,-53.44215,505.75298,5.9946,-1059.39392,-0.09742,-0.04118,-1059.45919,-0.10139,-0.0343,1658.25502219,-979.98273,-0.10723,-0.02834
25984,26154,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XLORXPOIOKOOBK-UHFFFAOYSA-N,-0.845,297.81407,-69.91358,532.95556,6.21784,-1359.9896,-0.09641,-0.06217,-1360.07516,-0.09825,-0.04478,2255.291736891,-1155.38624,-0.12221,-0.0547
25985,26155,O=S(=O)(O)c1cccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XNIHRTXXLJRCRD-UHFFFAOYSA-N,-1.472,309.76016,-49.392,557.48824,6.41918,-1090.58,-0.11024,-0.03724,-1090.64069,-0.11894,-0.03435,1957.76789668,-1155.39039,-0.12263,-0.05317
25986,26156,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,XOPLDMLYPBVXOX-UHFFFAOYSA-N,-3.425,283.33026,-36.46101,513.62105,6.05917,-924.68839,-0.12792,-0.03425,-924.7345,-0.13395,-0.04074,1558.740285691,-1059.39013,-0.09614,-0.03801
25987,26157,c1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)ccc4F,XPRZSANKHQIOOW-UHFFFAOYSA-N,-5.234,275.61007,-28.28746,501.99501,5.96376,-1056.23878,-0.11833,-0.05079,-1056.2754,-0.11241,-0.03874,1537.756620098,-1254.53103,-0.126,-0.05766
25988,26158,c1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(F)c(F)c4,XTALDZZGRPHRKK-UHFFFAOYSA-N,-5.555,445.40747,-58.97062,745.04595,7.95842,-3875.88107,-0.18402,-0.13169,-3875.95387,-0.15349,-0.11153,5532.922457812,-3252.49155,-0.17221,-0.11981
25989,26159,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,XTTJWAWJWNWUJR-UHFFFAOYSA-N,-2.613,281.2504,-23.04942,513.01438,6.05419,-1155.39454,-0.13499,-0.04867,-1155.42487,-0.12857,-0.04625,1666.466338013,-1059.39225,-0.09645,-0.03743
25990,26160,c1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)cccc4,XXNYSSMEFDRQOT-UHFFFAOYSA-N,-3.611,266.68018,-42.99526,489.27309,5.85935,-909.0892,-0.10141,-0.04267,-909.14244,-0.1036,-0.03765,1398.300343024,-1353.67675,-0.12969,-0.06079
25991,26161,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YGQQMQMSKQAVOJ-UHFFFAOYSA-N,-0.858,283.1634,-58.50493,513.01726,6.05422,-1134.54466,-0.09349,-0.03722,-1134.61478,-0.10044,-0.03403,1812.393156039,-979.9813,-0.10103,-0.02772
25992,26162,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,YICYZPGXYDYFKM-UHFFFAOYSA-N,-3.362,392.76976,-61.87737,684.2876,7.45979,-2629.04938,-0.15965,-0.099,-2629.12522,-0.14028,-0.0853,3369.723684122,-1323.99062,-0.14275,-0.09521
25993,26163,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(O)cc4,YQYCLLTZRHTTKP-UHFFFAOYSA-N,-3.628,309.19193,-52.79025,556.01725,6.40711,-1090.58066,-0.10888,-0.03285,-1090.64528,-0.11999,-0.03192,1940.222585685,-1512.38819,-0.14048,-0.09561
25994,26164,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,YSBBPCHATJOTAV-UHFFFAOYSA-N,-3.309,302.8923,-45.9594,542.18409,6.29358,-1135.61622,-0.13176,-0.09101,-1135.66902,-0.13371,-0.09633,1904.058860141,-5122.68892,-0.19702,-0.1567
25995,26165,Oc1c(O)c(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)c(O)c4O,YVAHVAGXOIDGIF-UHFFFAOYSA-N,-2.506,417.61605,-96.59893,708.3922,7.65762,-2077.56255,-0.16058,-0.12147,-2077.66537,-0.15491,-0.11934,4234.115427805,-947.18746,-0.1186,-0.0672
25996,26166,c1cc(O)c(O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(O)c(O)cc4,YVDAFEDOKDTEFB-UHFFFAOYSA-N,-3.221,282.28166,-27.21076,511.71792,6.04355,-1155.38884,-0.12263,-0.05325,-1155.42395,-0.11473,-0.03917,1675.763916466,-1056.24458,-0.11861,-0.04996
25997,26167,Nc1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4N,YZODDWAWBOFXCG-UHFFFAOYSA-N,-3.519,281.71187,-27.54322,510.6076,6.03444,-1155.37488,-0.12153,-0.06029,-1155.41062,-0.11355,-0.05663,1682.625890744,-1323.99845,-0.13998,-0.09543
25998,26168,Fc1cc(F)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)cc4,ZCXQGJPVQNTRCG-UHFFFAOYSA-N,-5.47,350.4525,-58.9187,609.9892,6.85004,-1512.43327,-0.14833,-0.11564,-1512.49477,-0.14811,-0.11934,2753.943883199,-984.23923,-0.09873,-0.03983
25999,26169,c1cc(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,ZCYKYOMACHHNCH-UHFFFAOYSA-N,-3.517,274.85217,-45.88143,499.52472,5.94348,-869.36738,-0.09333,-0.04869,-869.42107,-0.09843,-0.02638,1415.559478237,-3875.87307,-0.17696,-0.13085
26000,26171,c1cc(O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)cc(O)c(c4)O,ZHGZKHOOMJLOIR-UHFFFAOYSA-N,-3.582,326.066,-55.08132,578.74191,6.5936,-1324.00243,-0.14257,-0.09953,-1324.06623,-0.14337,-0.10307,2325.062567037,-1135.59073,-0.1344,-0.08736
26001,26172,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)cc4N,ZJSFCSKOYCUPLX-UHFFFAOYSA-N,-3.557,331.21473,-40.38874,577.63271,6.5845,-2005.64365,-0.14293,-0.09229,-2005.69523,-0.13161,-0.0868,2708.176869426,-1056.24172,-0.11872,-0.04881
26002,26173,Fc1c(F)c(F)c(F)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(F)c(F)c(F)c4F,ZKHTVFRBDCPPJY-UHFFFAOYSA-N,-5.067,373.38619,-74.59785,646.59482,7.15046,-1700.79358,-0.15516,-0.11638,-1700.87601,-0.15209,-0.11829,3193.299628282,-1134.53846,-0.09788,-0.05998
26003,26174,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZNGMDIIKJSIOMY-UHFFFAOYSA-N,-0.849,301.41837,-46.57971,543.64592,6.30558,-1035.28041,-0.10943,-0.03665,-1035.33814,-0.11799,-0.03852,1808.500996692,-1035.27733,-0.11303,-0.03387
26004,26175,c1c(N)c(N)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)c(N)c(c4)N,ZNZQAVKGSFJAMT-UHFFFAOYSA-N,-3.624,276.42645,-30.09875,504.73909,5.98628,-1056.24711,-0.1187,-0.05171,-1056.28604,-0.11185,-0.04322,1518.013396286,-3252.47614,-0.17163,-0.11558
26005,26176,c1cc(C(=O)O)cc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(cc4)C(=O)O,ZQLRAJKSCHZCCJ-UHFFFAOYSA-N,-3.555,442.46745,-56.46545,732.92394,7.85894,-3875.88967,-0.18208,-0.13256,-3875.95899,-0.1555,-0.11437,5631.968672841,-1323.98171,-0.13865,-0.08841
26006,26177,O=C(O)c1c(C(=O)O)ccc(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)ccc4C(=O)O,ZSRIHLIFHNEMCA-UHFFFAOYSA-N,-3.291,394.20529,-86.19629,673.87563,7.37435,-1889.17115,-0.15756,-0.11954,-1889.26454,-0.15361,-0.11981,3727.056977755,-924.68438,-0.10472,-0.02951
26007,26179,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ZXYCTSLATAROEO-UHFFFAOYSA-N,-2.925,392.13264,-57.86678,670.33584,7.34529,-2629.05107,-0.15743,-0.09893,-2629.1218,-0.14027,-0.088,3474.903870181,-2005.63218,-0.14654,-0.08874
26008,26180,c1cc(N)c(N)c(c12)[nH]c(n2)-c([nH]3)nc(c34)c(N)ccc4,ZZKNABXVGGWSKE-UHFFFAOYSA-N,-3.421,268.97039,-28.7377,492.25602,5.88383,-957.08519,-0.11404,-0.04819,-957.12227,-0.11028,-0.03948,1408.73574873,-3875.89363,-0.18175,-0.13129
26009,26181,c1cccc(c12)NC(N2)=C(N3)Nc(c34)cccc4,SXKJJAKZAKOBOM-UHFFFAOYSA-N,-3.771,277.45906,-54.16371,505.86065,5.99548,-1059.39373,-0.09708,-0.03927,-1059.45948,-0.10126,-0.03433,1654.775719585,-1134.55078,-0.10702,-0.03619
26010,26182,O=C(O)c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,AEBUCSXRBONRFY-UHFFFAOYSA-N,-3.042,294.74874,-61.10413,529.76857,6.19169,-979.94806,-0.08159,-0.04709,-980.01686,-0.09143,-0.02782,1669.361553064,-1035.27865,-0.11185,-0.03195
26011,26183,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,AJUOQQVUPVGRAZ-UHFFFAOYSA-N,-0.805,278.03667,-55.9412,506.31835,5.99924,-1059.3908,-0.09724,-0.03935,-1059.45846,-0.10276,-0.03396,1665.776123763,-1700.77809,-0.15293,-0.11121
26012,26184,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ALQCWXWLOJXQGW-UHFFFAOYSA-N,-1.221,262.43911,-28.55214,481.85657,5.79849,-857.9392,-0.10985,-0.0448,-857.97551,-0.10919,-0.03688,1288.456506836,-1551.96344,-0.13765,-0.07208
26013,26185,c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,APFHJWLXPPSQEL-YPKPFQOOSA-N,-3.47,295.36714,-27.76362,532.13692,6.21113,-1353.68195,-0.13028,-0.06016,-1353.71851,-0.1171,-0.04368,1940.966851237,-1889.16512,-0.15236,-0.10646
26014,26186,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,AQWNQJMKJZVAHS-UHFFFAOYSA-N,-0.812,286.49586,-49.09156,520.15814,6.11282,-1209.70868,-0.11551,-0.04608,-1209.77261,-0.12242,-0.0434,1961.810917904,-869.36983,-0.09138,-0.04473
26015,26187,c1c(F)c(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,AUGXOVSQJPIONN-UHFFFAOYSA-N,-5.184,353.86415,-69.88962,626.52261,6.98573,-1512.36021,-0.14945,-0.09486,-1512.44151,-0.13924,-0.10018,2616.686505838,-2629.05611,-0.1593,-0.10365
26016,26188,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,AUOOKARVTILKMJ-UHFFFAOYSA-N,-3.848,489.29256,-62.01264,792.98081,8.35182,-4499.29004,-0.18586,-0.14829,-4499.36489,-0.16482,-0.13576,7011.948073391,-3252.48366,-0.16985,-0.12025
26017,26189,c1c(N)c(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,AXDPXDYHIKJMPT-UHFFFAOYSA-N,-3.709,301.66315,-37.27547,545.00335,6.31672,-1382.21463,-0.13489,-0.0693,-1382.26136,-0.12805,-0.0706,1792.630390713,-984.23981,-0.09776,-0.03815
26018,26190,Nc1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,BEEAZCVVSMIUOM-UHFFFAOYSA-N,-3.689,269.80546,-31.1364,495.12457,5.90737,-957.09449,-0.11458,-0.0493,-957.13473,-0.10984,-0.04386,1386.044018487,-1512.42179,-0.14719,-0.1094
26019,26191,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)ccc4,BGMOMMNDZLPTJR-YPKPFQOOSA-N,-0.89,288.8422,-27.87727,521.84975,6.1267,-1254.53555,-0.12647,-0.05601,-1254.57177,-0.11584,-0.04233,1805.202135054,-1059.39312,-0.09742,-0.04109
26020,26192,c1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,BHNXZEHUGSLRPC-UHFFFAOYSA-N,-3.533,281.53793,-51.88607,513.56323,6.0587,-1134.55761,-0.11055,-0.03933,-1134.6219,-0.11844,-0.04213,1791.687284781,-1359.9883,-0.09635,-0.06221
26021,26193,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,BIKCBTXJOCQJMP-YPKPFQOOSA-N,-3.47,305.16313,-49.6287,548.70677,6.34711,-1135.60087,-0.12946,-0.08165,-1135.65852,-0.12639,-0.08771,1851.237097148,-1090.57615,-0.11029,-0.03647
26022,26194,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)cc4F,BJCPSTVEPRPVQO-UHFFFAOYSA-N,-5.003,272.27266,-49.89835,498.07858,5.93162,-984.24095,-0.09839,-0.04015,-984.3014,-0.10224,-0.03442,1528.035460065,-924.68733,-0.12788,-0.03426
26023,26195,c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BMSTVDOCJMEHTR-UHFFFAOYSA-N,-1.666,285.04208,-52.84803,515.66908,6.07598,-924.66158,-0.08541,-0.04509,-924.72241,-0.09374,-0.02626,1534.568566955,-1056.23783,-0.11834,-0.05081
26024,26196,c1c(O)c(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4O,BNNCCSQKZXOAHJ-BUHFOSPRSA-N,-2.927,282.55436,-38.4783,514.28228,6.0646,-924.69001,-0.11491,-0.03174,-924.73747,-0.12268,-0.02933,1545.316875505,-3875.88012,-0.18397,-0.13194
26025,26197,O=C(O)c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,BNTRXFYGXKWOPB-UHFFFAOYSA-N,-3.475,398.62136,-79.3694,682.62323,7.44613,-1889.20222,-0.16175,-0.12727,-1889.28657,-0.15958,-0.12862,3702.708627958,-1155.39333,-0.13512,-0.0487
26026,26198,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)cc4N,BPPBSQMUQFVIGA-UHFFFAOYSA-N,-3.948,440.62748,-102.35574,737.37723,7.89549,-2265.95946,-0.16611,-0.13267,-2266.06554,-0.16258,-0.13187,4835.291293685,-909.08913,-0.10144,-0.04273
26027,26199,Oc1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,BQKBBHRHGQFCBJ-UHFFFAOYSA-N,-4.004,310.27934,-51.60311,556.75793,6.41319,-1090.57862,-0.10587,-0.03554,-1090.64126,-0.11579,-0.03584,1941.076169462,-1134.54332,-0.09348,-0.03725
26028,26200,Fc1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)cc(F)c4,BQXNREPNIJVGKZ-BUHFOSPRSA-N,-4.972,390.06124,-59.28493,674.8088,7.382,-2629.05604,-0.15946,-0.10775,-2629.12912,-0.14261,-0.0958,3431.504729245,-2629.04773,-0.15995,-0.09873
26029,26201,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,BUIAAJSKPDGVHD-UHFFFAOYSA-N,-1.063,292.11678,-45.42777,529.22968,6.18727,-979.98208,-0.10798,-0.03071,-980.03762,-0.11814,-0.03844,1660.077134325,-1090.57526,-0.10863,-0.03265
26030,26202,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,BYTZWGMFFDYGNY-BUHFOSPRSA-N,-1.204,295.10646,-26.1893,530.6581,6.19899,-1353.67887,-0.13043,-0.06401,-1353.71311,-0.11805,-0.05716,1959.093476146,-1135.61561,-0.13165,-0.09121
26031,26203,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(S(=O)(=O)O)ccc4,BZWXBCJQHPRUSY-BUHFOSPRSA-N,-1.262,396.64608,-85.02726,679.65598,7.42178,-1889.18357,-0.15824,-0.11826,-1889.27529,-0.15329,-0.1177,3681.944737009,-2077.56393,-0.15995,-0.1216
26032,26204,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,CBLJGDXXGBGANX-YPKPFQOOSA-N,-1.596,269.43089,-29.51622,493.39254,5.89316,-957.09269,-0.11441,-0.04819,-957.13058,-0.11049,-0.04096,1400.094444455,-1155.38793,-0.12262,-0.05331
26033,26205,c1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,CFBSRCZTVSJOBQ-UHFFFAOYSA-N,-5.068,301.03221,-49.74614,544.44633,6.31215,-1035.28349,-0.11036,-0.03255,-1035.34364,-0.12027,-0.03084,1814.966424699,-1155.37416,-0.12156,-0.06034
26034,26206,c1c(N)c(N)c(N)c(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4N,CFMIZUOGOYMIML-YPKPFQOOSA-N,-3.845,419.47219,-90.3182,708.93909,7.6621,-2077.58083,-0.16382,-0.13005,-2077.67549,-0.16121,-0.13035,4259.880933658,-1512.43325,-0.14809,-0.11567
26035,26207,Oc1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)cc(c4)O,CGSWQSZMCHFWCM-BUHFOSPRSA-N,-3.27,285.6792,-52.17453,518.31058,6.09766,-924.66382,-0.08334,-0.04177,-924.72387,-0.0933,-0.02794,1520.406690879,-869.36733,-0.09331,-0.04871
26036,26209,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CICSTXMMXWNUSV-BUHFOSPRSA-N,-1.225,272.7911,-53.30005,499.25943,5.94131,-984.2401,-0.09928,-0.03986,-984.30486,-0.10329,-0.0353,1522.365899503,-1324.00245,-0.14245,-0.0996
26037,26210,Fc1ccc(F)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,CLJGRUGNSQGXTQ-UHFFFAOYSA-N,-4.436,282.51154,-58.2176,511.88567,6.04493,-1134.53791,-0.09949,-0.06341,-1134.60958,-0.10163,-0.04293,1807.444026264,-2005.64278,-0.14312,-0.09219
26038,26211,c1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,CNDMGVNYPBRALC-UHFFFAOYSA-N,-3.72,292.54371,-46.5949,529.75587,6.19159,-979.98633,-0.11155,-0.02952,-980.04222,-0.12192,-0.02849,1668.018767182,-1700.79456,-0.15444,-0.1164
26039,26212,c1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,CNOZASNOZVPDFJ-UHFFFAOYSA-N,-3.774,282.95526,-30.6444,515.00277,6.07051,-1155.39387,-0.12241,-0.05473,-1155.43385,-0.11291,-0.04584,1643.899194053,-1035.27715,-0.10943,-0.03547
26040,26213,O=C(O)c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,CNYBAKBUQASKNP-UHFFFAOYSA-N,-3.431,396.38904,-91.29709,682.9761,7.44903,-1889.1603,-0.15663,-0.11395,-1889.26034,-0.15055,-0.11034,3668.172469773,-1056.24594,-0.11871,-0.05164
26041,26214,c1cc(O)cc(c12)N/C(N2)=C(\N3)Nc(c34)cc(O)cc4,COSLDTDUWBHXMM-BUHFOSPRSA-N,-3.781,277.35333,-51.86463,504.75836,5.98644,-1059.39448,-0.09665,-0.03667,-1059.45674,-0.10231,-0.02948,1669.33765418,-3875.88848,-0.18206,-0.13277
26042,26215,c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,CPAKXZXKEXWYAZ-UHFFFAOYSA-N,-3.409,317.94095,-60.57699,569.59815,6.51856,-1145.8775,-0.10971,-0.03667,-1145.94951,-0.12042,-0.03542,2107.323752147,-1889.17237,-0.15686,-0.11958
26043,26217,O=C(O)c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,CUGUZSCRXXSEIJ-BUHFOSPRSA-N,-3.473,292.56881,-38.00045,528.5915,6.18203,-979.97669,-0.11191,-0.03942,-980.02454,-0.1173,-0.04083,1685.752229963,-2629.04895,-0.1576,-0.09903
26044,26218,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(c4)N,CZXBXTHQEAFWNR-UHFFFAOYSA-N,-4.093,366.96317,-48.27294,628.35069,7.00073,-2629.04435,-0.15613,-0.11152,-2629.1047,-0.13918,-0.10344,3679.48253295,-957.08519,-0.11402,-0.04822
26045,26219,c1c(O)c(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,DASBBZRYWSLIKN-UHFFFAOYSA-N,-3.172,301.06681,-50.14818,543.9078,6.30773,-1035.28227,-0.11133,-0.03328,-1035.34327,-0.12131,-0.03084,1814.204415394,-1059.39277,-0.09709,-0.03932
26046,26220,c1cc(N)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(N)c(N)cc4,DKMWLSCMINZFEQ-BUHFOSPRSA-N,-3.596,282.89536,-32.18103,515.67849,6.07606,-1155.38908,-0.12204,-0.05539,-1155.43129,-0.11187,-0.04806,1634.28345933,-979.94794,-0.08155,-0.0471
26047,26221,c1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)cc(N)cc4,DPSWZMPHDPREIF-YPKPFQOOSA-N,-3.4,476.03861,-60.74611,804.96665,8.45018,-4499.29108,-0.19058,-0.14168,-4499.36578,-0.16266,-0.12246,6857.988965495,-1059.39068,-0.09723,-0.03933
26048,26222,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,DQXWNPPABLZNJV-UHFFFAOYSA-N,-4.5,266.53203,-40.4321,488.5047,5.85305,-909.09082,-0.10115,-0.03972,-909.14037,-0.10475,-0.03407,1412.28158054,-857.93828,-0.10988,-0.04471
26049,26223,c1ccc(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,DYIYZWSMJJJNKS-UHFFFAOYSA-N,-3.903,275.63201,-27.78381,502.07145,5.96439,-1056.23623,-0.11821,-0.05132,-1056.27201,-0.11252,-0.03962,1543.24591084,-1353.68104,-0.13029,-0.0602
26050,26225,Oc1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(O)c(c4)O,FELVTOHDHGYADD-UHFFFAOYSA-N,-3.291,283.6812,-63.3401,515.26946,6.0727,-1134.54251,-0.09404,-0.03759,-1134.61826,-0.1014,-0.03054,1806.444901097,-1512.36028,-0.1494,-0.09489
26051,26226,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,FKGABFPFLPBXMW-UHFFFAOYSA-N,-3.028,354.69621,-67.2115,625.47622,6.97714,-1512.40979,-0.14606,-0.10153,-1512.4829,-0.13942,-0.10074,2661.258392519,-4499.28644,-0.18609,-0.14837
26052,26227,c1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4,FPQRKTAKBQVSCY-YPKPFQOOSA-N,-4.924,286.9937,-52.44976,521.70318,6.1255,-1209.70666,-0.11458,-0.04541,-1209.7745,-0.12301,-0.04344,1971.914809171,-1382.21439,-0.13483,-0.06936
26053,26228,Nc1cccc(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,FSYHFBUELWGRKJ-UHFFFAOYSA-N,-3.571,283.22251,-61.26556,514.04788,6.06267,-1134.543,-0.09468,-0.03948,-1134.6169,-0.10048,-0.03316,1796.122304118,-957.09447,-0.11471,-0.04943
26054,26229,Nc1ccc(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,FUYHZLKOCIEPKW-UHFFFAOYSA-N,-3.772,265.31553,-37.5697,485.82234,5.83103,-814.07736,-0.09944,-0.04951,-814.12282,-0.10283,-0.03236,1289.494724187,-1254.53552,-0.12642,-0.05603
26055,26230,O=C(O)c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FVCHYPCQYJMGDX-UHFFFAOYSA-N,-2.62,276.37754,-31.61123,505.42595,5.99192,-1056.24219,-0.11843,-0.05241,-1056.28335,-0.11091,-0.0462,1508.730397488,-1134.55712,-0.11054,-0.03933
26056,26231,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)cc(cc4)S(=O)(=O)O,FVOJMCCJEJBUBZ-YPKPFQOOSA-N,-2.548,295.28959,-28.97721,532.47402,6.21389,-1353.67638,-0.12961,-0.06599,-1353.71481,-0.11586,-0.057,1933.817050369,-1135.59986,-0.12902,-0.08182
26057,26232,c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)cc(cc4)C(=O)O,FXXHXHBBIOTXBH-YPKPFQOOSA-N,-3.699,490.9514,-68.64341,810.84445,8.49842,-4499.28495,-0.18703,-0.13959,-4499.36883,-0.1629,-0.12295,6899.558347437,-984.24005,-0.09842,-0.04014
26058,26233,c1cc(N)c(N)c(c12)N/C(N2)=C(\N3)Nc(c34)c(N)c(N)cc4,FZRBNNHVTYNAHO-BUHFOSPRSA-N,-3.68,421.713,-60.22386,735.86067,7.88304,-3252.4806,-0.17399,-0.12361,-3252.55524,-0.15251,-0.10624,4480.101695546,-924.66077,-0.08533,-0.04491
26059,26234,Oc1cc(O)c(O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(O)ccc4,FZZNCFYVHXSDCC-YPKPFQOOSA-N,-3.325,282.13435,-28.48619,512.18537,6.04739,-1155.38475,-0.12197,-0.05431,-1155.42184,-0.11356,-0.04203,1668.208227327,-924.6894,-0.11493,-0.03165
26060,26235,c1cc(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)ccc4,GCEZJRTUPCVDDV-BUHFOSPRSA-N,-3.729,267.012,-44.61748,489.88897,5.86441,-909.08953,-0.10086,-0.04003,-909.14383,-0.10446,-0.03512,1403.744746159,-1889.20337,-0.16154,-0.12727
26061,26236,c1c(N)c(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,GDXRZJHQQKMESJ-UHFFFAOYSA-N,-3.462,265.95312,-36.87222,488.67661,5.85446,-814.07997,-0.09679,-0.03877,-814.12448,-0.10189,-0.03528,1276.242330512,-2265.96068,-0.1657,-0.1327
26062,26237,c1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,GEEZZZVPFUDCIK-UHFFFAOYSA-N,-3.557,261.31667,-36.30594,480.39986,5.78653,-833.93796,-0.10237,-0.04058,-833.98238,-0.10572,-0.03409,1290.678683146,-1090.57514,-0.10585,-0.03457
26063,26238,O=S(=O)(O)c1cccc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)ccc4,GGRZOYJWFIKHOU-BUHFOSPRSA-N,-2.365,276.12972,-28.80673,503.13624,5.97312,-1056.2447,-0.11883,-0.05005,-1056.28172,-0.11269,-0.04118,1530.372282574,-2629.05315,-0.15985,-0.10768
26064,26239,Oc1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)c(O)c(c4)O,GIHPKHFIJNFZLB-BUHFOSPRSA-N,-3.127,371.97,-75.53661,646.83723,7.15245,-1700.77343,-0.15226,-0.10567,-1700.85722,-0.14692,-0.1075,3179.855032322,-979.98207,-0.10801,-0.03071
26065,26240,Fc1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4,GLCRYGXUBRCOTR-BUHFOSPRSA-N,-4.703,282.30414,-27.50501,511.76432,6.04393,-1155.38977,-0.12278,-0.05229,-1155.42536,-0.11465,-0.03863,1671.731110694,-1353.67784,-0.13038,-0.06405
26066,26241,Oc1cccc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)ccc4,GRBJOLWYWYKXIX-BUHFOSPRSA-N,-3.853,422.21581,-62.05231,714.78916,7.71011,-3252.47766,-0.1694,-0.11531,-3252.55375,-0.14516,-0.09688,4423.755039869,-1889.18482,-0.15753,-0.11838
26067,26242,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,GSLJVKDAHQIYIK-UHFFFAOYSA-N,-3.62,268.13581,-22.47921,492.52569,5.88605,-957.09979,-0.1269,-0.03735,-957.12906,-0.12616,-0.03962,1416.085459295,-957.09268,-0.1144,-0.04821
26068,26243,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)cc4,GTQFFVLWVPOQCF-UHFFFAOYSA-N,-4.733,350.57137,-67.98073,618.02401,6.91598,-1512.38027,-0.14737,-0.09578,-1512.45616,-0.14055,-0.09747,2689.372093423,-1035.28049,-0.11036,-0.03242
26069,26244,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,GUKSNBSHOCDGOV-UHFFFAOYSA-N,-4.758,456.6467,-64.46159,748.80389,7.98927,-3875.8821,-0.1796,-0.13168,-3875.96054,-0.15551,-0.11512,5648.351252261,-2077.58199,-0.16364,-0.13004
26070,26245,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,GVBOBIGNLQCZJJ-UHFFFAOYSA-N,-3.39,374.70612,-78.14848,651.86408,7.1937,-1700.78698,-0.1495,-0.10484,-1700.87192,-0.14203,-0.10314,3150.901257956,-924.6626,-0.08333,-0.04177
26071,26246,c1c(F)c(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4,GWISPZUOMLWWPL-YPKPFQOOSA-N,-4.956,301.3902,-51.63119,542.25676,6.29418,-1035.28581,-0.10941,-0.03104,-1035.34773,-0.12069,-0.03019,1801.607829357,-1254.53953,-0.12706,-0.05546
26072,26247,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,GXKYRADVIFORRT-BUHFOSPRSA-N,-1.199,412.56129,-54.17948,686.66052,7.47927,-3252.46421,-0.17006,-0.12202,-3252.53083,-0.14916,-0.11034,4610.646727966,-984.23937,-0.09933,-0.03992
26073,26248,Oc1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)c(O)cc4,GYAUEISXTLVVTH-BUHFOSPRSA-N,-3.248,291.42017,-44.03089,529.64556,6.19068,-979.98414,-0.11087,-0.03351,-980.03787,-0.11977,-0.02997,1676.284073003,-1134.53782,-0.09947,-0.06338
26074,26249,c1c(F)c(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)c(F)c4,HIBBJZQRUTYSPF-YPKPFQOOSA-N,-5.102,269.40416,-29.1874,493.35495,5.89285,-957.09171,-0.11426,-0.04821,-957.12911,-0.11048,-0.03989,1403.921872012,-979.98635,-0.11156,-0.02948
26075,26250,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)cc(N)c(c4)N,HPBFFVITQFPSGH-UHFFFAOYSA-N,-3.514,294.97863,-27.21987,531.08362,6.20248,-1353.67455,-0.13001,-0.06505,-1353.71054,-0.11696,-0.05709,1949.438450663,-1155.39282,-0.12238,-0.05468
26076,26251,c1cc(C(=O)O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,HRWNKYLOMFMPIA-BUHFOSPRSA-N,-3.495,474.79526,-55.6617,789.86271,8.32623,-4499.29823,-0.18938,-0.14197,-4499.36662,-0.16511,-0.12413,6990.775757559,-1889.16139,-0.15656,-0.114
26077,26252,Fc1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,HZHISDKDBVJQSZ-UHFFFAOYSA-N,-5.14,277.39463,-52.03943,504.60431,5.98517,-1059.39437,-0.0958,-0.03902,-1059.45694,-0.10113,-0.03395,1673.452405487,-1059.39332,-0.09666,-0.03671
26078,26253,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,IFMJAJJXFOTMJE-YPKPFQOOSA-N,-3.452,301.58276,-26.24394,540.85911,6.28271,-1452.82515,-0.13426,-0.06718,-1452.85992,-0.11923,-0.05734,2098.142702099,-1145.872,-0.1098,-0.0365
26079,26255,c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,IGGIZVPOIXSTDD-UHFFFAOYSA-N,-4.077,293.36057,-44.37382,529.59526,6.19027,-979.9828,-0.12184,-0.03125,-980.03735,-0.1308,-0.03887,1679.327737679,-979.97671,-0.11198,-0.03942
26080,26256,Fc1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,IINPNZGCYHMUMV-BUHFOSPRSA-N,-4.92,330.34993,-60.28659,590.60943,6.691,-1323.97829,-0.14284,-0.09225,-1324.04663,-0.1352,-0.10009,2201.953931352,-2629.0424,-0.1561,-0.11176
26081,26257,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,IIUJSIFMGFUDEI-YPKPFQOOSA-N,-3.505,261.4585,-37.48395,481.29413,5.79387,-833.93786,-0.10397,-0.04194,-833.98474,-0.10587,-0.03839,1276.659640986,-1035.27886,-0.11135,-0.03293
26082,26258,Oc1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,IKASDCVYDGRSIW-UHFFFAOYSA-N,-3.668,288.41405,-26.90903,520.78391,6.11795,-1254.52736,-0.12601,-0.06217,-1254.5624,-0.1158,-0.05687,1817.863482808,-1155.38802,-0.12207,-0.05543
26083,26259,O=S(=O)(O)c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IMVBCDSISDWPHU-UHFFFAOYSA-N,-0.688,278.38827,-58.5515,506.62443,6.00175,-1059.39106,-0.09538,-0.03603,-1059.46086,-0.10238,-0.02709,1673.030098032,-4499.28781,-0.1908,-0.14163
26084,26260,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,IMVJLHWSSDLVCB-UHFFFAOYSA-N,-3.118,271.847,-45.18715,496.0569,5.91503,-984.24242,-0.0989,-0.04172,-984.29785,-0.10253,-0.03407,1540.207125378,-909.08979,-0.10123,-0.03973
26085,26261,c1cc(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,IOQTZJXBPMKBRB-UHFFFAOYSA-N,-3.847,282.61268,-56.14268,512.70884,6.05168,-1134.54715,-0.09454,-0.03834,-1134.61477,-0.10018,-0.03397,1803.054653971,-1056.23532,-0.11827,-0.05138
26086,26262,Fc1cccc(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,IPQJJLXADYPZHS-UHFFFAOYSA-N,-4.831,300.36888,-49.11548,541.52667,6.28819,-1035.28135,-0.10938,-0.03557,-1035.34221,-0.1198,-0.03091,1804.425067277,-5746.0928,-0.20132,-0.16002
26087,26263,c1ccc(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,ISMSLHADZCTQMO-UHFFFAOYSA-N,-3.106,302.88291,-43.96583,542.91148,6.29955,-1135.61269,-0.12874,-0.08592,-1135.66198,-0.12834,-0.09192,1892.544541893,-1134.5424,-0.09405,-0.03756
26088,26264,Nc1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,ISSFEWOAMOGLGG-UHFFFAOYSA-N,-3.945,376.08465,-74.30514,653.31426,7.2056,-1700.80714,-0.15551,-0.11558,-1700.88754,-0.15115,-0.11537,3168.280273971,-1512.40982,-0.14568,-0.10153
26089,26265,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,IUSMGTQXOBOBOA-YPKPFQOOSA-N,-1.295,346.84746,-66.97885,606.12479,6.81833,-1512.38033,-0.14526,-0.1032,-1512.45572,-0.14483,-0.10447,2818.899617617,-1209.70663,-0.11449,-0.04541
26090,26266,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,IVFVHIZBGQGFEV-UHFFFAOYSA-N,-3.448,295.20885,-59.91457,531.91403,6.2093,-979.95324,-0.07794,-0.04101,-980.02119,-0.08946,-0.02547,1656.108006492,-1134.54207,-0.09472,-0.0395
26091,26267,c1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)cc(N)c(c4)N,IXNRDLLMKCCUQH-UHFFFAOYSA-N,-3.547,288.83827,-27.53585,522.13214,6.12902,-1254.53528,-0.12667,-0.05671,-1254.5713,-0.11588,-0.04109,1804.9636773,-814.07685,-0.09949,-0.0493
26092,26269,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,JEVVAUDTTWHJTK-UHFFFAOYSA-N,-2.349,282.70786,-27.7872,513.15381,6.05534,-1155.39624,-0.12298,-0.05231,-1155.43201,-0.1148,-0.03916,1666.982624007,-1353.67518,-0.12966,-0.06609
26093,26270,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,JGEOKDFNZSNUSV-BUHFOSPRSA-N,-0.868,325.475,-67.89413,578.76614,6.5938,-1201.17213,-0.1093,-0.03903,-1201.25006,-0.11993,-0.03692,2256.714629219,-4499.28136,-0.18733,-0.13957
26094,26271,Oc1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,JGGSOQXIGITHFE-UHFFFAOYSA-N,-3.113,275.50336,-29.18847,502.37326,5.96686,-1056.23202,-0.11767,-0.05191,-1056.26976,-0.11152,-0.04179,1536.071506628,-3252.47926,-0.17406,-0.12357
26095,26272,Nc1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4N,JIGUSMZAUWZJSJ-BUHFOSPRSA-N,-3.991,305.16048,-49.10457,548.73348,6.34733,-1135.60055,-0.12883,-0.08012,-1135.65762,-0.12631,-0.08459,1869.964651935,-1155.38372,-0.12201,-0.05413
26096,26273,c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,JJUXYAKWDGPEMY-UHFFFAOYSA-N,-3.125,299.03616,-33.82985,537.66796,6.25652,-1382.21813,-0.13199,-0.07275,-1382.26084,-0.12779,-0.07378,1855.506159476,-909.08871,-0.10083,-0.04009
26097,26274,Fc1c(F)c(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,JJZXYHNUURKQBW-UHFFFAOYSA-N,-5.251,287.91458,-60.445,520.2212,6.11334,-1209.6988,-0.09248,-0.03905,-1209.77184,-0.09812,-0.0348,1938.97061027,-814.07887,-0.09689,-0.03877
26098,26275,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JORLPNZJLXZWRG-YPKPFQOOSA-N,-2.789,328.80897,-57.50228,583.6826,6.63415,-1324.01427,-0.1411,-0.10052,-1324.07869,-0.1388,-0.1026,2258.260834111,-833.93707,-0.10249,-0.04075
26099,26276,Nc1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,JQHLJBDXOOQMHF-UHFFFAOYSA-N,-3.641,289.10965,-29.03964,523.52576,6.14046,-1254.53782,-0.12624,-0.05724,-1254.57583,-0.11493,-0.04379,1791.35188839,-1056.24374,-0.11879,-0.05008
26100,26277,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4,JRSFDWSUKJWACM-UHFFFAOYSA-N,-1.474,352.39391,-68.68953,619.59341,6.92886,-1512.39834,-0.14559,-0.10362,-1512.47439,-0.14116,-0.10397,2680.354354262,-1700.77464,-0.15188,-0.10575
26101,26278,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,JRWHPOQVKMYIEN-UHFFFAOYSA-N,-0.88,292.0995,-45.56082,529.5089,6.18956,-979.98358,-0.10577,-0.02799,-980.0383,-0.11648,-0.03571,1656.203917641,-1155.38859,-0.12278,-0.05236
26102,26279,Oc1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)ccc4,JTCYSHNFZLIJKT-BUHFOSPRSA-N,-3.721,292.22834,-57.18994,529.91081,6.19286,-1284.86078,-0.1132,-0.04491,-1284.9348,-0.12229,-0.04355,2111.135129198,-3252.47584,-0.16946,-0.11544
26103,26280,O=C(O)c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,JUWWZXIHGGTWCK-UHFFFAOYSA-N,-3.494,287.02249,-54.15547,522.33617,6.13069,-1209.70732,-0.11491,-0.0462,-1209.7771,-0.1219,-0.0433,1956.357485139,-957.09977,-0.12695,-0.03733
26104,26281,c1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)c(O)c(c4)O,JVMAEEODBALLAW-YPKPFQOOSA-N,-3.406,343.34789,-45.09596,601.75551,6.78247,-2005.64,-0.14711,-0.09655,-2005.6961,-0.1375,-0.09169,2663.844552302,-1512.38037,-0.14706,-0.09584
26105,26282,Oc1c(O)c(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,JVPIOSNAJLTIAE-UHFFFAOYSA-N,-3.017,345.9367,-48.67824,611.13052,6.85941,-2005.63515,-0.14651,-0.08396,-2005.69517,-0.13329,-0.07763,2547.227583206,-3875.88092,-0.17957,-0.13184
26106,26283,c1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,JYQDLMYAHXZFQQ-UHFFFAOYSA-N,-3.751,389.27041,-56.03607,659.12948,7.25333,-2629.05937,-0.15567,-0.10621,-2629.12822,-0.14119,-0.09689,3534.485113415,-1700.78822,-0.14908,-0.10481
26107,26284,Nc1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,KBBYHKZOKPHXKR-UHFFFAOYSA-N,-3.398,283.14384,-58.78439,513.48848,6.05808,-1134.54367,-0.09428,-0.03719,-1134.61409,-0.10155,-0.03099,1811.75568728,-1035.28294,-0.10944,-0.03061
26108,26285,c1cc(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,KEJPHPDESKQKAT-YPKPFQOOSA-N,-4.878,289.21622,-27.85075,523.42432,6.13962,-1254.54208,-0.12684,-0.05705,-1254.5783,-0.11606,-0.04132,1800.091906597,-3252.46228,-0.16998,-0.12222
26109,26286,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KGIMYKVLXZLUGA-UHFFFAOYSA-N,-0.9,282.42518,-26.49847,511.46445,6.04147,-1155.39353,-0.12306,-0.05081,-1155.42737,-0.11564,-0.03784,1680.411070137,-979.98413,-0.11089,-0.03352
26110,26287,c1cc(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4,KHKOQAHACUZONE-YPKPFQOOSA-N,-5.004,488.92319,-64.23186,817.51168,8.55314,-4499.30393,-0.19228,-0.14349,-4499.38265,-0.16431,-0.12186,6834.108110905,-957.09175,-0.11423,-0.04825
26111,26288,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,KIGLWCBZLOUUIB-UHFFFAOYSA-N,-3.852,292.26637,-42.9564,536.55338,6.24737,-979.98445,-0.12356,-0.033,-980.03777,-0.13186,-0.03035,1691.507038929,-1353.67366,-0.12997,-0.06511
26112,26289,c1c(O)c(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,KQOLZXLZEZCAIG-UHFFFAOYSA-N,-3.13,275.97965,-30.01231,503.48401,5.97598,-1056.24055,-0.11812,-0.05135,-1056.27942,-0.11153,-0.04403,1523.274191046,-4499.29477,-0.18953,-0.14204
26113,26290,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,KTHVTYOTFPRZFL-BUHFOSPRSA-N,-1.669,295.49551,-26.52665,532.11291,6.21093,-1353.68609,-0.13096,-0.05971,-1353.72082,-0.11826,-0.04094,1950.134071848,-1059.39333,-0.09583,-0.03904
26114,26291,c1c(N)c(N)c(N)c(c12)N/C(N2)=C(\N3)Nc(c34)c(N)c(N)c(c4)N,KUUAQDMKYLLXDQ-BUHFOSPRSA-N,-3.742,375.67504,-80.09729,654.6277,7.21638,-1700.78287,-0.15376,-0.11043,-1700.87246,-0.14844,-0.10865,3137.818379702,-1452.82445,-0.13427,-0.06725
26115,26292,O=C(O)c1ccc(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,KXUSIFXSDQOGAE-UHFFFAOYSA-N,-3.841,275.51718,-45.18754,502.16848,5.96518,-869.3693,-0.09091,-0.04623,-869.42223,-0.09775,-0.02911,1401.996263359,-1700.79998,-0.15035,-0.11242
26116,26293,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KYYWLNOPHRZWGE-UHFFFAOYSA-N,-2.243,394.67738,-81.69536,675.11242,7.3845,-1889.19186,-0.15896,-0.12567,-1889.27945,-0.15529,-0.1252,3757.110296449,-979.98279,-0.12184,-0.03128
26117,26294,Fc1cc(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,KZKIIIIRIRMNFX-YPKPFQOOSA-N,-5.001,289.06264,-30.69322,523.88889,6.14344,-1254.533,-0.12573,-0.05822,-1254.5734,-0.11391,-0.04705,1781.196491162,-1323.97834,-0.1426,-0.09221
26118,26295,c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,LADOQFVMBPLHIR-UHFFFAOYSA-N,-4.933,293.00105,-45.87957,531.45366,6.20552,-979.98368,-0.10513,-0.02738,-980.04146,-0.11663,-0.03585,1652.012322889,-833.93701,-0.10405,-0.04199
26119,26296,O=C(O)c1ccc(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,LBYCWEJOEUPJAF-UHFFFAOYSA-N,-3.292,310.47313,-52.99462,557.28377,6.4175,-1090.58153,-0.11471,-0.03303,-1090.64687,-0.12545,-0.03263,1961.832938648,-1254.52731,-0.12596,-0.06221
26120,26299,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,LIFRUTNJJLAFHO-UHFFFAOYSA-N,-3.449,272.36418,-51.25507,499.0621,5.93969,-984.241,-0.09993,-0.04209,-984.3041,-0.10238,-0.0381,1513.212278016,-1134.5461,-0.09452,-0.03838
26121,26300,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,LNCKEFGVAXIHKN-UHFFFAOYSA-N,-2.11,277.56595,-56.49054,506.99402,6.00478,-1059.39229,-0.09757,-0.04229,-1059.46145,-0.10025,-0.03746,1639.997058554,-1035.27793,-0.10941,-0.03463
26122,26301,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,LNURPTUTANHTER-YPKPFQOOSA-N,-3.299,349.61311,-66.86953,611.87655,6.86553,-1512.38555,-0.14647,-0.10532,-1512.46223,-0.14336,-0.10914,2707.474346532,-1135.61209,-0.12824,-0.08608
26123,26302,c1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,LOBFTRCPGRMZMS-UHFFFAOYSA-N,-3.883,350.02713,-63.22074,612.33476,6.86929,-1512.4093,-0.14721,-0.11037,-1512.47893,-0.14575,-0.114,2731.784867221,-1700.80782,-0.15482,-0.11563
26124,26303,c1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)cc(F)c4,LOLRSUFOHMZOEK-YPKPFQOOSA-N,-4.954,271.51364,-45.83951,498.61443,5.93601,-984.24912,-0.1102,-0.02956,-984.30545,-0.12067,-0.03478,1553.853462376,-1512.38038,-0.14512,-0.10325
26125,26304,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LPGASZWZPSTNPB-BUHFOSPRSA-N,-0.896,435.91969,-68.20459,732.28385,7.85369,-3252.47264,-0.168,-0.11662,-3252.55576,-0.14808,-0.1018,4438.803735668,-979.95314,-0.07791,-0.04102
26126,26305,c1cc(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,LQHQTBMVWCLGGQ-UHFFFAOYSA-N,-2.607,272.25008,-48.85508,497.90428,5.93019,-984.24149,-0.09959,-0.03909,-984.301,-0.10355,-0.03511,1527.41639644,-1254.53523,-0.12662,-0.05673
26127,26307,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)cccc4S(=O)(=O)O,LSCKMMIZVKEXIY-YPKPFQOOSA-N,-1.317,299.46934,-50.97317,540.76289,6.28192,-1035.28124,-0.1129,-0.03778,-1035.34149,-0.12148,-0.03474,1826.216699599,-1155.39504,-0.12302,-0.05235
26128,26308,c1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,LWOMNBVPGYZGQK-UHFFFAOYSA-N,-4.627,283.03687,-39.3785,516.28936,6.08107,-924.68777,-0.1088,-0.0296,-924.73708,-0.11784,-0.03609,1530.38242866,-1201.16798,-0.10933,-0.03899
26129,26309,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)cc4,LWZIJEWRIIQMEP-UHFFFAOYSA-N,-3.393,521.30757,-61.75149,873.68491,9.01414,-5122.70891,-0.19716,-0.15694,-5122.78339,-0.17216,-0.13928,8266.732301861,-1056.23116,-0.11769,-0.05192
26130,26310,Nc1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,LXZWOYCXEGWZLX-UHFFFAOYSA-N,-3.738,328.32315,-56.46742,585.95015,6.65276,-1323.98708,-0.13914,-0.0914,-1324.05069,-0.13422,-0.1005,2249.62924025,-1135.60042,-0.12847,-0.08012
26131,26311,c1cc(O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4O,LYMWEXJHYDABIW-BUHFOSPRSA-N,-3.398,277.84001,-54.15574,505.08116,5.98909,-1059.39211,-0.09569,-0.03537,-1059.45668,-0.10259,-0.02933,1678.52509757,-1382.21758,-0.13197,-0.07277
26132,26312,Fc1cccc(c12)NC(N2)=C(N3)Nc(c34)cccc4,MCYNPCLPQCSSCV-UHFFFAOYSA-N,-4.339,282.52446,-30.1616,513.73172,6.06008,-1155.38617,-0.12212,-0.05527,-1155.42556,-0.1128,-0.04459,1652.765209022,-1209.69882,-0.09249,-0.0391
26133,26313,c1c(F)c(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4F,MDKQEZXMPWWQCT-YPKPFQOOSA-N,-5.08,274.78395,-40.76767,501.67927,5.96117,-869.37687,-0.09516,-0.03883,-869.42732,-0.1,-0.03446,1396.994572191,-1324.01426,-0.14105,-0.10063
26134,26314,c1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,MGQDBBWNHAMQDN-UHFFFAOYSA-N,-2.909,434.75358,-63.3426,718.54035,7.7409,-3252.48069,-0.16806,-0.12103,-3252.5577,-0.15073,-0.10846,4525.595043957,-1254.53776,-0.12623,-0.05727
26135,26315,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,MGYUFNUUCREAAU-UHFFFAOYSA-N,-3.281,205.16042,-28.7389,396.04294,5.09423,-753.36947,-0.23306,-0.13903,-753.39757,-0.23322,-0.14327,1006.835112566,-1512.39836,-0.1454,-0.10377
26136,26316,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MODFKADUTYPVNO-UHFFFAOYSA-N,-0.647,251.88919,-40.21552,468.279,5.68706,-1376.78518,-0.24661,-0.15785,-1376.82582,-0.24378,-0.15452,1616.658267207,-979.9836,-0.10578,-0.02802
26137,26317,c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,MOVWGRKVVYHNGD-UHFFFAOYSA-N,-3.685,231.08454,-27.62722,433.83185,5.40436,-1149.96019,-0.24368,-0.15662,-1149.98694,-0.23623,-0.15276,1516.215221449,-1284.85963,-0.11315,-0.04491
26138,26318,c1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)cc(F)cc4,MRLXAMCWPIVTIH-YPKPFQOOSA-N,-4.62,324.65789,-46.01669,558.07734,6.42401,-2623.60592,-0.2702,-0.19313,-2623.65476,-0.2583,-0.17389,3449.692867973,-1209.70729,-0.11481,-0.0462
26139,26319,c1c(F)c(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,MTUIFMHMKIWLQE-UHFFFAOYSA-N,-4.988,231.13655,-38.83809,432.26197,5.39147,-941.756,-0.23264,-0.14565,-941.79519,-0.23925,-0.14785,1343.971690407,-2005.63956,-0.14685,-0.09675
26140,26320,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(c4)O,MVGGXBORWZFQOL-UHFFFAOYSA-N,-3.117,224.77192,-27.9307,425.4166,5.3353,-1050.81833,-0.24371,-0.15221,-1050.84518,-0.2369,-0.14964,1370.497683959,-2005.63394,-0.14646,-0.08389
26141,26321,c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,MWKXXRRSCNLKSB-YPKPFQOOSA-N,-3.629,295.31769,-48.61676,530.76176,6.19984,-2000.20013,-0.26643,-0.17953,-2000.25093,-0.25691,-0.16433,2433.024587937,-2629.05672,-0.15567,-0.10632
26142,26322,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,MXLHVTKLMPYXNE-BUHFOSPRSA-N,-0.83,211.87293,-29.228,404.95896,5.1674,-852.52058,-0.2359,-0.1438,-852.54966,-0.23226,-0.14626,1127.604589708,-1134.54354,-0.09429,-0.03717
26143,26323,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4,NAHQWVVXOIBKCC-UHFFFAOYSA-N,-3.694,318.236,-46.91731,554.72496,6.3965,-2623.59837,-0.27731,-0.19549,-2623.64865,-0.26484,-0.17645,3472.650226036,-1254.54203,-0.12682,-0.05708
26144,26324,Nc1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)ccc4,NCUNOVRWXUIFSY-BUHFOSPRSA-N,-3.64,215.60845,-39.9545,411.09571,5.21777,-903.68761,-0.20961,-0.13921,-903.7303,-0.20839,-0.14183,1244.798707537,-1155.39264,-0.12306,-0.05087
26145,26325,c1cc(N)c(N)c(c12)N/C(N2)=C(\N3)Nc(c34)c(N)ccc4,NLARJTRUMHLHOK-BUHFOSPRSA-N,-3.692,210.77005,-37.87273,405.47216,5.17162,-828.52787,-0.22928,-0.13338,-828.56689,-0.22905,-0.13883,1114.690137932,-4499.30141,-0.19234,-0.14363
26146,26326,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NUXAKBJAEKYQAY-YPKPFQOOSA-N,-2.652,277.77834,-58.28844,505.64078,5.99368,-1318.5356,-0.24472,-0.1588,-1318.59281,-0.24846,-0.15871,2130.904130198,-979.98439,-0.12352,-0.03299
26147,26327,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,NYCDUYCNYSVFKS-UHFFFAOYSA-N,-2.353,211.88208,-29.07885,406.31204,5.17851,-852.52087,-0.23452,-0.14447,-852.54946,-0.23119,-0.14648,1126.383423725,-1056.23957,-0.11821,-0.05125
26148,26328,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,NYCDXQGWSLRGHK-UHFFFAOYSA-N,-3.723,214.79621,-33.68148,409.02781,5.2008,-808.67595,-0.19325,-0.13113,-808.7102,-0.1896,-0.13765,1128.48254207,-1353.68533,-0.13096,-0.05977
26149,26329,c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,NYHODRPGBYTCCB-UHFFFAOYSA-N,-1.502,224.61006,-40.43645,422.82502,5.31403,-863.98913,-0.18871,-0.1155,-864.03153,-0.18934,-0.12385,1245.012323983,-1700.78379,-0.15362,-0.11048
26150,26330,c1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)c(c4)N,OAYDWRFDGIRNLX-YPKPFQOOSA-N,-3.792,223.7033,-37.72818,421.28583,5.3014,-863.98275,-0.18426,-0.12765,-864.02163,-0.18264,-0.13427,1248.67885733,-869.36925,-0.09092,-0.04624
26151,26331,Fc1ccc(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,OIJFFOJUEZSADR-UHFFFAOYSA-N,-5.141,220.35721,-37.91904,415.30239,5.25229,-978.84988,-0.195,-0.14386,-978.88999,-0.19306,-0.14216,1385.932178487,-1889.19304,-0.15873,-0.12567
26152,26332,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,OQPZTZRWSZPNCB-YPKPFQOOSA-N,-2.744,224.69795,-41.32347,425.49205,5.33591,-863.98153,-0.18495,-0.12331,-864.02584,-0.18589,-0.13244,1242.680309713,-1254.53292,-0.1257,-0.05824
26153,26333,c1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,OSHJVVBKFHEDHA-YPKPFQOOSA-N,-4.678,225.12549,-28.87451,425.42392,5.33536,-1050.81806,-0.23633,-0.15441,-1050.84648,-0.23044,-0.15204,1378.640011471,-979.98372,-0.10526,-0.0274
26154,26334,c1c(N)c(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4N,OWEPOOCNHKXBPV-UHFFFAOYSA-N,-4.069,215.48341,-38.27206,409.77285,5.20691,-903.69425,-0.2171,-0.13639,-903.73395,-0.216,-0.13812,1247.02592776,-1090.57606,-0.11477,-0.03233
26155,26336,c1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)cc(c4)N,OZRIAPRULTZFTQ-YPKPFQOOSA-N,-3.559,251.95854,-40.43147,468.62593,5.68991,-1376.78533,-0.24638,-0.15602,-1376.82645,-0.24562,-0.15274,1617.68031064,-1512.39839,-0.14713,-0.1034
26156,26337,Fc1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,OZSJRLYOFZUQCU-UHFFFAOYSA-N,-4.97,218.74083,-28.90737,416.35791,5.26095,-951.67643,-0.24064,-0.14708,-951.70481,-0.2384,-0.1473,1241.327474039,-984.23983,-0.09997,-0.04214
26157,26338,c1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)cc(c4)O,PCZFOGMKZYQUOL-YPKPFQOOSA-N,-3.746,215.93069,-42.7169,412.6263,5.23033,-903.68785,-0.22106,-0.12941,-903.73264,-0.21972,-0.13553,1235.043261633,-1059.39126,-0.09752,-0.04222
26158,26339,c1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,PDYNWMUXHQOILO-UHFFFAOYSA-N,-3.091,215.1773,-37.4779,413.01668,5.23353,-808.67798,-0.2107,-0.12378,-808.71775,-0.20688,-0.13147,1114.369695829,-1512.3856,-0.14625,-0.10536
26159,26340,Nc1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4,PHYXWOFMIHFJAU-BUHFOSPRSA-N,-3.762,215.34156,-35.03505,407.59841,5.18907,-903.69194,-0.20668,-0.14096,-903.72752,-0.20479,-0.1418,1251.322916144,-1512.4093,-0.14705,-0.11041
26160,26341,Fc1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)cc(F)c(F)c4,POEQZCQKZBVGMZ-UHFFFAOYSA-N,-4.881,232.42441,-43.96074,433.47714,5.40145,-919.2894,-0.18484,-0.11723,-919.3363,-0.18455,-0.12525,1374.459990373,-984.2477,-0.1103,-0.02953
26161,26342,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,PRMOFYKNULMHKO-UHFFFAOYSA-N,-2.781,215.23649,-36.3613,410.20408,5.21045,-903.69106,-0.21259,-0.13648,-903.72931,-0.20921,-0.13942,1249.497147264,-3252.47035,-0.16827,-0.11657
26162,26343,c1cc(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4,PTKZNBVQCKZBRV-BUHFOSPRSA-N,-3.337,233.31884,-41.58081,434.27912,5.40803,-919.29045,-0.17066,-0.11576,-919.33408,-0.17156,-0.1232,1382.539519153,-984.24057,-0.09958,-0.03912
26163,26344,Nc1cc(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,QAYZNMFCHGZGLQ-UHFFFAOYSA-N,-3.713,218.34065,-28.78786,416.53144,5.26238,-951.67078,-0.24132,-0.14772,-951.69876,-0.23622,-0.14742,1244.747081435,-857.93999,-0.11017,-0.04596
26164,26346,c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,QIHQNSOIOKOKAR-UHFFFAOYSA-N,-3.646,293.87349,-45.55295,525.40361,6.15587,-2000.20255,-0.26762,-0.18176,-2000.24951,-0.25509,-0.16669,2440.852644845,-924.68741,-0.10876,-0.02943
26165,26347,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,QMSSFLLNABBPCG-UHFFFAOYSA-N,-1.048,212.07641,-28.88359,407.09527,5.18494,-852.52631,-0.23702,-0.14254,-852.55433,-0.23867,-0.14422,1113.210372585,-5122.70597,-0.1973,-0.15709
26166,26348,c1cc(N)c(N)c(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4N,QNABYLZJLWSNFZ-YPKPFQOOSA-N,-4.113,214.75204,-32.42541,406.43678,5.17953,-808.68079,-0.19592,-0.13003,-808.71278,-0.19295,-0.13495,1130.406008011,-1323.9871,-0.1389,-0.09122
26167,26349,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)cc(F)c(F)c4,QSMDBMINQDNPIK-UHFFFAOYSA-N,-4.812,231.21985,-38.17074,437.09514,5.43114,-941.76697,-0.24039,-0.14871,-941.80375,-0.24199,-0.15028,1310.009436595,-1059.39082,-0.09565,-0.03537
26168,26350,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QYOLNNPUKKRELR-UHFFFAOYSA-N,-0.895,301.28173,-67.56753,537.91874,6.25858,-1506.91787,-0.24306,-0.16302,-1506.98442,-0.24812,-0.16285,2622.286797453,-1155.38524,-0.12206,-0.05529
26169,26351,c1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,QYRSXZKLQRULGP-UHFFFAOYSA-N,-4.004,218.51615,-28.52067,416.39525,5.26126,-951.67481,-0.24065,-0.14712,-951.70236,-0.23673,-0.14628,1231.817905821,-869.37691,-0.0953,-0.03895
26170,26352,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RANWJWQDJQVYIR-YPKPFQOOSA-N,-0.771,290.67651,-43.63602,514.78328,6.06871,-2000.20371,-0.27551,-0.18899,-2000.24953,-0.25701,-0.16767,2490.118810387,-3252.47771,-0.1684,-0.12119
26171,26353,Fc1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,RCMPMCLZNNSJEG-UHFFFAOYSA-N,-4.945,324.48855,-42.83945,558.97093,6.43135,-2623.61086,-0.27246,-0.19605,-2623.65496,-0.2581,-0.17677,3450.727304062,-753.36948,-0.23287,-0.13899
26172,26354,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,REJHJXIHYRZMDK-UHFFFAOYSA-N,-0.911,277.42035,-57.74159,498.57348,5.93568,-1318.54405,-0.24686,-0.17271,-1318.60173,-0.25506,-0.16452,2140.188582352,-1376.78526,-0.24639,-0.15784
26173,26355,Oc1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)c(O)cc4O,RGJBAHCXIQPKCG-BUHFOSPRSA-N,-3.135,218.79583,-28.86597,417.37172,5.26927,-951.67531,-0.23671,-0.14989,-951.70335,-0.23172,-0.14903,1240.097081316,-1149.96012,-0.24369,-0.15665
26174,26356,O=C(O)c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,RHVIGVOFNFDWOZ-BUHFOSPRSA-N,-3.384,232.52172,-43.9642,436.11764,5.42312,-919.28653,-0.18945,-0.11754,-919.3348,-0.18841,-0.1265,1372.549372094,-2623.60573,-0.27021,-0.19313
26175,26357,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,RIMOXQQAPHSIRB-UHFFFAOYSA-N,-3.474,225.04041,-28.85308,425.43691,5.33546,-1050.81946,-0.24063,-0.15232,-1050.8478,-0.23444,-0.1505,1378.77002974,-941.75603,-0.23261,-0.14568
26176,26358,Oc1ccc(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,RJENBBFBMGWTSX-UHFFFAOYSA-N,-2.923,220.38481,-40.58579,417.79096,5.27271,-978.84838,-0.21171,-0.1332,-978.8927,-0.20925,-0.13664,1376.265186057,-1050.81833,-0.24365,-0.1522
26177,26359,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)cc4O,RJRMDWYCIQYIHY-UHFFFAOYSA-N,-3.146,212.12584,-28.99937,407.10852,5.18505,-852.52483,-0.23502,-0.14465,-852.55306,-0.23188,-0.14578,1113.228281876,-2000.20025,-0.26638,-0.17954
26178,26360,Nc1cccc(c12)NC(N2)=C(N3)Nc(c34)cccc4,RKXLMNWFMVGRJZ-UHFFFAOYSA-N,-3.932,224.05637,-43.29355,426.22544,5.34193,-863.98211,-0.20217,-0.11876,-864.02867,-0.20127,-0.12773,1233.256504082,-852.52062,-0.23591,-0.14375
26179,26361,c1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)cc(F)c(F)c4,RMDMXEBOASQPER-UHFFFAOYSA-N,-4.906,251.93619,-47.55275,466.48205,5.67231,-1130.15172,-0.23836,-0.16314,-1130.19793,-0.24883,-0.15919,1679.108915272,-2623.59813,-0.27733,-0.19551
26180,26362,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,ROGAKFQGRUDZAX-UHFFFAOYSA-N,-5.113,224.77928,-28.18476,425.37961,5.33499,-1050.81802,-0.24411,-0.15152,-1050.84549,-0.2376,-0.14937,1371.675262889,-903.68764,-0.20959,-0.13921
26181,26363,c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,RPGCYSGSVFLOAR-UHFFFAOYSA-N,-0.914,218.40095,-29.04391,415.23674,5.25175,-951.66907,-0.23637,-0.14904,-951.69775,-0.23176,-0.14872,1245.898151126,-828.52789,-0.22932,-0.13337
26182,26364,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,RPGHKRHGHGTGSE-UHFFFAOYSA-N,-0.819,218.60934,-29.61786,414.93114,5.24924,-951.67062,-0.23381,-0.14931,-951.70013,-0.2291,-0.14951,1253.154123076,-1318.53606,-0.24472,-0.15881
26183,26365,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,RTCDMRBCUHRWSE-BUHFOSPRSA-N,-1.176,254.35937,-48.39754,466.51253,5.67256,-1130.14959,-0.23919,-0.1526,-1130.19744,-0.24482,-0.15425,1720.084926324,-852.52092,-0.23449,-0.14446
26184,26366,c1c(F)c(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,RUPUESRJTHOGLB-YPKPFQOOSA-N,-5.0,231.20042,-38.13209,437.55342,5.4349,-941.76588,-0.23993,-0.15202,-941.80262,-0.23944,-0.15342,1309.30714468,-808.67596,-0.19325,-0.13116
26185,26367,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RWEKBOTXCIXWQO-UHFFFAOYSA-N,-3.283,254.18891,-48.75868,464.08109,5.65261,-1130.15177,-0.24411,-0.16742,-1130.20095,-0.24985,-0.15939,1721.053137215,-863.98915,-0.18861,-0.11553
26186,26368,c1cc(O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(O)ccc4,RXDVGXLCBZJYCD-YPKPFQOOSA-N,-3.924,210.002,-31.86505,401.9042,5.14233,-828.53096,-0.21683,-0.14192,-828.56353,-0.21486,-0.14369,1129.92248286,-863.98281,-0.18422,-0.12765
26187,26369,c1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,RYCFYTGXVCBAAG-UHFFFAOYSA-N,-3.766,281.41089,-38.36047,498.95812,5.93883,-2000.1947,-0.25218,-0.17244,-2000.23411,-0.24962,-0.16182,2513.750606318,-978.84989,-0.19498,-0.14384
26188,26370,Oc1cccc(c12)NC(N2)=C(N3)Nc(c34)cccc4,SAQNPZSJJVLFTD-UHFFFAOYSA-N,-4.032,248.65324,-37.91141,457.70217,5.60026,-1376.78767,-0.25616,-0.16579,-1376.82662,-0.24663,-0.15549,1684.821974205,-863.98161,-0.18497,-0.12329
26189,26371,c1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,SASYAJWCFFAQBQ-UHFFFAOYSA-N,-4.873,215.08084,-34.02515,407.08067,5.18482,-903.69216,-0.19905,-0.14586,-903.72739,-0.1986,-0.14379,1259.431662677,-1050.81805,-0.23628,-0.15441
26190,26372,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,SAXSDAJVSZQJNW-YPKPFQOOSA-N,-3.296,351.06903,-47.27999,582.38656,6.62351,-3246.98669,-0.26239,-0.19355,-3247.03611,-0.25542,-0.1807,4638.913427122,-903.69428,-0.21707,-0.13642
26191,26373,c1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,SBNGVFUPCSWFCQ-UHFFFAOYSA-N,-4.919,277.49047,-58.62986,498.81853,5.93769,-1318.53556,-0.25074,-0.17178,-1318.59463,-0.25304,-0.16463,2136.830343171,-1130.1503,-0.24783,-0.1667
26192,26374,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,SDDIDXPYEADBEK-UHFFFAOYSA-N,-1.102,254.31238,-48.49082,470.04011,5.70151,-1130.16087,-0.24454,-0.1694,-1130.20902,-0.25244,-0.16057,1692.456297003,-1376.78543,-0.24636,-0.15604
26193,26375,Fc1cccc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)ccc4,SGUGGUWHSAAGBF-BUHFOSPRSA-N,-4.375,233.45462,-41.32807,434.71094,5.41157,-919.28438,-0.16283,-0.12256,-919.32771,-0.16422,-0.13042,1381.951346381,-951.67632,-0.24072,-0.14707
26194,26376,c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SHZDWQZONPINRK-YPKPFQOOSA-N,-3.386,284.12194,-38.51662,511.77895,6.04405,-2000.20977,-0.25953,-0.17422,-2000.24838,-0.25521,-0.16291,2453.712065613,-903.68784,-0.22106,-0.12941
26195,26377,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SICUYMHDZBNHOC-YPKPFQOOSA-N,-0.927,228.20428,-39.16418,427.86204,5.35536,-941.76581,-0.23988,-0.16197,-941.80487,-0.24511,-0.15424,1346.488351445,-808.678,-0.21063,-0.12379
26196,26378,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,SJFXNKWRWYVWID-UHFFFAOYSA-N,-0.78,220.15947,-37.50817,415.70289,5.25558,-978.85333,-0.19993,-0.13944,-978.8931,-0.19713,-0.13891,1386.367790565,-903.69196,-0.20665,-0.14096
26197,26379,O=C(O)c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SNUJLVFUHFDETG-BUHFOSPRSA-N,-3.297,282.52906,-37.95021,502.89911,5.97118,-2000.19761,-0.25389,-0.17485,-2000.23541,-0.25096,-0.16417,2506.645030326,-919.28944,-0.18486,-0.11726
26198,26380,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,SPWDOEZZPMWQFE-YPKPFQOOSA-N,-0.864,225.7103,-44.30807,423.47048,5.31932,-1054.0021,-0.19418,-0.13234,-1054.0505,-0.19426,-0.13591,1522.671596934,-903.69107,-0.21259,-0.13649
26199,26381,Nc1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)c(c4)N,STMRYJUINOFDGH-BUHFOSPRSA-N,-4.052,241.15103,-45.19545,445.16175,5.49734,-974.59119,-0.17484,-0.11655,-974.63949,-0.17543,-0.12394,1518.443258351,-919.29047,-0.1707,-0.11578
26200,26382,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)ccc4,SVCCGXRAWXBWNJ-YPKPFQOOSA-N,-1.013,209.98066,-30.08119,400.31686,5.12931,-828.53465,-0.21839,-0.14252,-828.5644,-0.21688,-0.14294,1131.90358107,-951.67058,-0.24135,-0.14769
26201,26383,c1c(N)c(N)c(N)c(c12)N/C(N2)=C(/N3)Nc(c34)c(N)ccc4,SVERZBUHGUGRQM-YPKPFQOOSA-N,-3.735,215.3072,-38.11349,412.03901,5.22551,-808.67419,-0.19743,-0.1275,-808.71331,-0.1945,-0.13557,1114.303272893,-1130.15206,-0.23853,-0.15722
26202,26384,c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SZIBZRNQJKFLLB-UHFFFAOYSA-N,-0.832,277.92642,-57.66741,502.96457,5.97172,-1318.53471,-0.24109,-0.16061,-1318.59147,-0.24564,-0.16004,2134.438590869,-2000.20266,-0.26764,-0.18178
26203,26385,Fc1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,TUQDDAYVHJJUBB-UHFFFAOYSA-N,-4.614,220.37373,-39.18862,415.32601,5.25248,-978.85277,-0.21143,-0.13378,-978.89392,-0.20809,-0.13602,1378.41540156,-852.52633,-0.23706,-0.14253
26204,26386,c1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,TVUBEEUIXKGTBN-UHFFFAOYSA-N,-5.137,210.83291,-37.85334,405.09995,5.16856,-828.52513,-0.21769,-0.13668,-828.5643,-0.21727,-0.14162,1114.625451467,-808.68079,-0.19595,-0.13
26205,26387,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UBXNOXVWWHRERR-UHFFFAOYSA-N,-0.808,223.56689,-39.1851,422.39118,5.31047,-863.98254,-0.19006,-0.12387,-864.02424,-0.18736,-0.13153,1247.10926571,-941.767,-0.24035,-0.14871
26206,26388,c1c(O)c(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)ccc4,UEPOBPWILXLQKJ-BUHFOSPRSA-N,-3.332,316.69071,-43.81938,548.21985,6.34312,-2623.59572,-0.26196,-0.18549,-2623.64142,-0.25624,-0.17195,3479.244122042,-1506.91797,-0.24306,-0.16304
26207,26389,Fc1cc(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,UEQHQKLPEZNLLX-UHFFFAOYSA-N,-5.221,247.36847,-35.0899,452.27833,5.55574,-1376.79007,-0.25653,-0.16672,-1376.82588,-0.24607,-0.15619,1693.50114613,-951.6747,-0.24065,-0.14711
26208,26390,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,UGPVHMLEZXDWOX-UHFFFAOYSA-N,-3.289,224.62982,-36.50129,420.1662,5.29221,-863.98002,-0.16052,-0.12467,-864.01642,-0.16047,-0.13173,1256.774067818,-2000.20381,-0.27552,-0.18903
26209,26391,c1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4N,UGRDYRJNVIJJHV-YPKPFQOOSA-N,-3.796,209.26682,-35.22838,397.55276,5.10662,-754.55452,-0.15212,-0.07651,-754.59649,-0.15014,-0.07561,1039.677300762,-2623.61068,-0.27247,-0.19607
26210,26392,c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,UHWBRPWYBLEVMC-UHFFFAOYSA-N,-3.297,258.62346,-53.62615,472.28414,5.71993,-1131.36341,-0.17501,-0.10356,-1131.42325,-0.17042,-0.10093,1734.355646966,-1318.54429,-0.24687,-0.17277
26211,26393,c1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,UIFRZLOHTAXTHH-UHFFFAOYSA-N,-3.945,235.84289,-49.40608,437.14213,5.43152,-920.45584,-0.15039,-0.06667,-920.51432,-0.15262,-0.07236,1409.718427011,-951.67509,-0.23667,-0.14988
26212,26394,Fc1cccc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4F,UIJYAJFYOJZIBK-UHFFFAOYSA-N,-5.007,350.84244,-46.38972,610.15227,6.85138,-3248.214,-0.20837,-0.16239,-3248.26808,-0.19287,-0.14903,4705.388303563,-919.28658,-0.18946,-0.11753
26213,26395,Oc1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,UIYIFSFKPQMUOL-UHFFFAOYSA-N,-3.338,235.93159,-47.76932,438.63565,5.44378,-920.45745,-0.15168,-0.06684,-920.51377,-0.15638,-0.07329,1420.017424894,-1050.81945,-0.24065,-0.15224
26214,26396,c1c(O)c(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,UMWZOVXVLAXWJL-UHFFFAOYSA-N,-3.686,278.35742,-60.43291,499.489,5.94319,-1319.7426,-0.17521,-0.11943,-1319.80749,-0.17034,-0.11449,2179.843374745,-978.84842,-0.21174,-0.13317
26215,26397,c1c(O)c(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4,UNSSTFLWHOQITC-BUHFOSPRSA-N,-3.15,295.06484,-49.28387,519.41628,6.10673,-2001.39994,-0.18427,-0.11959,-2001.45705,-0.17518,-0.10988,2530.798902311,-852.52483,-0.23497,-0.14462
26216,26398,c1c(N)c(N)c(N)c(c12)N/C(N2)=C(\N3)Nc(c34)c(N)c(N)cc4,UQEPUOZUWHYAOQ-BUHFOSPRSA-N,-4.11,225.22996,-51.35335,421.73687,5.3051,-980.01732,-0.1409,-0.12244,-980.07957,-0.14253,-0.07169,1411.582492127,-863.98217,-0.20218,-0.11875
26217,26399,O=C(O)c1cccc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)ccc4,UTRXQTJHLCGPEG-BUHFOSPRSA-N,-3.615,219.86901,-46.30034,413.30212,5.23587,-904.86526,-0.14644,-0.06981,-904.92091,-0.14796,-0.0723,1285.040737529,-1130.1518,-0.23827,-0.16305
26218,26400,O=C(O)c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,UTTHRJMIRYACDH-BUHFOSPRSA-N,-3.298,318.84378,-49.67668,559.47355,6.43547,-2624.80559,-0.20166,-0.14338,-2624.86578,-0.18435,-0.12989,3534.870770737,-1050.81802,-0.24413,-0.15146
26219,26401,c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,UYBBDSBTMJLYGC-UHFFFAOYSA-N,-3.073,234.27391,-31.74281,435.20632,5.41564,-1151.14929,-0.17157,-0.09432,-1151.18764,-0.16095,-0.08488,1554.806548964,-951.66883,-0.23639,-0.14898
26220,26402,Nc1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)cc(c4)N,UYRKKKKHEYNHLP-BUHFOSPRSA-N,-3.633,219.4103,-41.82175,413.80558,5.24001,-809.85574,-0.14374,-0.06719,-809.90614,-0.14439,-0.06959,1147.947902974,-951.67051,-0.23378,-0.14933
26221,26403,c1cc(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4F,VHWLMBWBMIAXHO-YPKPFQOOSA-N,-4.935,221.92489,-33.83578,416.74327,5.26412,-952.85742,-0.16146,-0.08654,-952.89761,-0.15466,-0.08099,1280.95430796,-1130.14964,-0.23935,-0.1526
26222,26404,Oc1cc(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4O,VILBYRVFKYWACB-BUHFOSPRSA-N,-3.112,227.96275,-47.60641,427.31842,5.3509,-865.15602,-0.14483,-0.06717,-865.21358,-0.14865,-0.07209,1278.993310795,-941.76591,-0.24003,-0.15197
26223,26405,Fc1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,VMIUEUKHFWDHEH-UHFFFAOYSA-N,-4.735,225.16934,-52.31324,421.20604,5.30074,-980.01941,-0.145,-0.06864,-980.08167,-0.14826,-0.07275,1421.494420314,-1130.15181,-0.24418,-0.16741
26224,26406,Nc1c(N)c(N)c(N)c(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,VMYDNEPAGMCTLP-UHFFFAOYSA-N,-3.652,214.47577,-41.08352,405.08097,5.16841,-829.712,-0.14994,-0.07461,-829.75981,-0.15,-0.07578,1164.005548324,-828.53099,-0.21684,-0.14193
26225,26407,c1c(F)c(F)c(F)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,VPJMFCSCERGYFL-UHFFFAOYSA-N,-4.938,232.34675,-39.38779,431.09228,5.38187,-942.96499,-0.15974,-0.10459,-943.00812,-0.15708,-0.10157,1384.31755916,-2000.19477,-0.25212,-0.17243
26226,26408,O=C(O)c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,WAMUYJXLGZXUAA-UHFFFAOYSA-N,-3.891,221.4913,-32.64232,415.39506,5.25305,-952.86295,-0.16381,-0.08831,-952.90179,-0.15799,-0.08309,1291.249763125,-1376.78781,-0.25619,-0.16578
26227,26409,O=S(=O)(O)c1cccc(c12)NC(N2)=C(N3)Nc(c34)cccc4,WASYSIWKBUUPBP-UHFFFAOYSA-N,-3.761,222.22824,-33.89385,418.20711,5.27613,-952.86513,-0.16422,-0.08536,-952.90522,-0.15688,-0.07954,1276.952577418,-903.69219,-0.19908,-0.14581
26228,26410,c1c(O)c(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)c(c4)O,WCBQQBIIXBIIMX-BUHFOSPRSA-N,-3.136,326.70294,-48.46783,582.35625,6.62327,-2624.8227,-0.20048,-0.14099,-2624.87844,-0.18544,-0.12578,3506.760045394,-3246.98687,-0.26243,-0.19349
26229,26411,c1cc(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,WFZAJSTZCPBDHK-UHFFFAOYSA-N,-3.396,235.22662,-46.93825,439.12057,5.44776,-942.95879,-0.16694,-0.09611,-943.01215,-0.16128,-0.09436,1344.828590834,-1318.53589,-0.25078,-0.1718
26230,26412,Fc1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)c(F)c4,WHFDNPYPBGZSIF-BUHFOSPRSA-N,-4.931,217.599,-38.98741,410.21863,5.21057,-809.85751,-0.15797,-0.07407,-809.90471,-0.15965,-0.07637,1165.347787867,-1130.16093,-0.24456,-0.16938
26231,26413,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4C(=O)O,WJUSLUIXGMYKRD-UHFFFAOYSA-N,-3.35,221.96856,-34.54422,416.68691,5.26365,-952.85731,-0.16306,-0.0847,-952.89928,-0.15626,-0.079,1282.176143903,-919.28441,-0.16284,-0.12257
26232,26414,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)cc4,WKHTYXOSZSFOTE-UHFFFAOYSA-N,-3.696,227.31273,-41.77207,424.48048,5.32761,-865.15787,-0.15678,-0.0746,-865.20688,-0.15752,-0.07793,1284.201415518,-2000.20985,-0.25951,-0.17421
26233,26415,Oc1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,WPSPSOZGBRZXQN-UHFFFAOYSA-N,-3.179,219.49688,-41.95787,413.86653,5.24051,-809.85305,-0.13987,-0.07031,-809.90383,-0.14071,-0.07272,1147.334934306,-941.76583,-0.23989,-0.16198
26234,26416,Oc1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)c(O)c(O)c(O)c4O,WVUZFIRQULBMRS-UHFFFAOYSA-N,-2.918,228.53037,-47.21141,427.90054,5.35568,-865.15394,-0.1349,-0.06399,-865.21028,-0.1366,-0.06825,1266.961903435,-978.85333,-0.19992,-0.13943
26235,26417,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)cccc4,WXLUAIOJGJKLBM-UHFFFAOYSA-N,-2.544,222.93021,-36.39361,419.5974,5.28754,-952.85709,-0.16083,-0.08427,-952.90096,-0.15281,-0.07769,1265.6016141,-2000.19769,-0.25387,-0.17483
26236,26418,c1cc(S(=O)(=O)O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(S(=O)(=O)O)ccc4,WZFDRILDVRCDGO-BUHFOSPRSA-N,-2.582,236.01159,-47.43222,438.39302,5.44179,-920.4556,-0.15067,-0.07075,-920.51187,-0.15408,-0.0764,1419.072887336,-1054.0021,-0.19418,-0.13233
26237,26419,O=S(=O)(O)c1cccc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XDAKUSDXKAMNPX-UHFFFAOYSA-N,-1.272,283.77934,-44.43165,499.78137,5.94559,-2001.40143,-0.18916,-0.11952,-2001.45619,-0.17522,-0.10696,2564.047188813,-974.59122,-0.17487,-0.11658
26238,26420,c1cc(O)c(O)c(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4O,XEQDEIYKYVPCNA-BUHFOSPRSA-N,-3.135,216.27335,-35.94719,409.37149,5.20362,-853.71037,-0.15809,-0.07976,-853.75352,-0.1526,-0.07575,1147.062662511,-828.53467,-0.21837,-0.14255
26239,26421,Fc1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4F,XFNWNWOWBZIKKA-BUHFOSPRSA-N,-4.939,215.40846,-34.36499,406.63593,5.18117,-853.7087,-0.15757,-0.08221,-853.75021,-0.15386,-0.07909,1162.913327006,-808.67418,-0.19741,-0.12749
26240,26422,Fc1ccc(F)c(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4F,XGXHKUHSLJXQGL-UHFFFAOYSA-N,-4.794,299.11371,-67.83941,528.00388,6.17721,-1508.13608,-0.18356,-0.13075,-1508.20841,-0.18059,-0.12628,2680.685914756,-1318.53499,-0.24107,-0.16059
26241,26423,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,XJIOONJGVIGMJI-YPKPFQOOSA-N,-0.839,222.42613,-34.65627,418.31503,5.27701,-952.86175,-0.16093,-0.08704,-952.90374,-0.15443,-0.08124,1276.949612106,-978.85276,-0.21149,-0.13372
26242,26424,Nc1cc(N)c(N)c(c12)N/C(N2)=C(/N3)Nc(c34)c(N)ccc4,XKYSUPRXFZKXPG-YPKPFQOOSA-N,-3.877,236.13133,-46.72519,437.34995,5.43323,-920.45773,-0.15229,-0.0726,-920.51247,-0.15395,-0.07742,1411.490555801,-828.52515,-0.21764,-0.13666
26243,26425,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)ccc4,XLYNAXQVSHDVHF-UHFFFAOYSA-N,-4.875,218.09838,-37.3172,410.7423,5.21487,-809.85789,-0.15621,-0.07729,-809.90215,-0.15522,-0.07845,1163.439851692,-863.98257,-0.18998,-0.12382
26244,26426,Fc1cc(F)c(F)c(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)cc4F,XMMAXPDJZYEWRM-YPKPFQOOSA-N,-5.166,255.63643,-55.89821,467.76317,5.68282,-1131.34853,-0.17881,-0.12924,-1131.41128,-0.16751,-0.12355,1718.456400392,-2623.59563,-0.26194,-0.1855
26245,26427,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,XXIHHPBFRLURJT-UHFFFAOYSA-N,-3.292,228.62498,-34.47365,427.34353,5.35111,-1052.00307,-0.1658,-0.08909,-1052.04517,-0.15674,-0.08104,1407.600304878,-1376.79018,-0.25652,-0.16671
26246,26428,c1cc(N)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(N)ccc4,XYCFSRZKKKEFIC-YPKPFQOOSA-N,-3.849,226.8702,-45.29462,424.15184,5.32492,-865.15703,-0.15076,-0.06708,-865.21141,-0.15322,-0.07063,1284.15968558,-863.98,-0.16051,-0.12464
26247,26429,O=C(O)c1ccc(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,XYVLMFOTEFUVEC-UHFFFAOYSA-N,-2.606,227.12591,-42.58446,424.63867,5.32891,-865.15725,-0.15757,-0.07438,-865.20773,-0.15964,-0.07788,1293.374161352,-754.55454,-0.15214,-0.07653
26248,26430,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,XZOIIEKETYKDKN-UHFFFAOYSA-N,-1.225,244.83995,-48.05027,450.89925,5.54443,-975.75525,-0.15154,-0.0741,-975.81135,-0.15333,-0.07756,1558.084327977,-1131.36406,-0.17498,-0.10352
26249,26431,c1c(F)c(F)cc(c12)NC(N2)=C(N3)Nc(c34)c(F)c(F)c(F)c4,YAKTXIMNPFTXBI-UHFFFAOYSA-N,-5.001,228.47345,-33.74419,427.67123,5.3538,-1052.00483,-0.16661,-0.08905,-1052.04507,-0.15707,-0.081,1407.203652917,-920.45547,-0.15042,-0.06671
26250,26432,Nc1cc(N)cc(c12)NC(N2)=C(N3)Nc(c34)cc(N)c(c4)N,YCDAQUHDGRDIRO-UHFFFAOYSA-N,-3.693,219.9159,-47.22313,413.20414,5.23507,-904.86433,-0.14618,-0.07381,-904.92016,-0.14901,-0.07661,1294.014364337,-3248.21419,-0.20837,-0.16236
26251,26433,Nc1cc(N)c(N)c(c12)N/C(N2)=C(/N3)Nc(c34)c(N)c(N)cc4N,YCZVJHMJFDEJDR-YPKPFQOOSA-N,-3.76,220.32133,-49.0449,415.11962,5.25079,-904.86139,-0.14372,-0.07066,-904.92019,-0.14277,-0.07151,1268.476628344,-920.45723,-0.15169,-0.06688
26252,26435,O=C(O)c1cc(C(=O)O)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,YHHSVLGEJMRWHU-BUHFOSPRSA-N,-3.486,326.91791,-48.13488,560.2436,6.44179,-2624.82525,-0.20275,-0.13558,-2624.88059,-0.18763,-0.12086,3506.968241761,-2001.39996,-0.18425,-0.11953
26253,26436,c1cc(O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(O)c(c4)O,YHLUHWVTETUCHP-UHFFFAOYSA-N,-3.624,255.69315,-46.71312,469.70922,5.6988,-1377.97623,-0.1774,-0.10041,-1378.03331,-0.16726,-0.09215,1658.906711081,-980.01734,-0.14079,-0.06855
26254,26437,c1c(O)c(O)cc(c12)NC(N2)=C(N3)Nc(c34)cc(O)c(c4)O,YJPBNQTWEAWCGW-UHFFFAOYSA-N,-3.277,228.09076,-32.44358,425.60549,5.33685,-1052.00889,-0.16676,-0.09224,-1052.04775,-0.15855,-0.08476,1416.984989779,-904.86526,-0.14646,-0.06982
26255,26438,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(N2)=C(/N3)Nc(c34)ccc(C(=O)O)c4C(=O)O,YPCHQEMTMINIMM-BUHFOSPRSA-N,-3.384,215.26594,-33.6599,406.5343,5.18033,-853.71035,-0.15838,-0.08224,-853.74998,-0.15421,-0.0792,1162.37481512,-2624.80565,-0.20161,-0.1434
26256,26439,O=C(O)c1ccc(C(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,YPGHPDBPRCCOEB-UHFFFAOYSA-N,-3.496,278.53948,-64.0675,498.16083,5.93229,-1319.74004,-0.17894,-0.10796,-1319.81169,-0.17381,-0.10729,2180.610616855,-1151.14927,-0.17157,-0.09432
26257,26440,Oc1cccc(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,YTTUGSGNOXBKRS-UHFFFAOYSA-N,-3.629,220.40092,-50.4473,414.61808,5.24667,-904.86156,-0.14246,-0.07245,-904.92187,-0.14421,-0.07491,1279.431514516,-809.85564,-0.14373,-0.06719
26258,26441,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YXLYGHJCBGAUDR-UHFFFAOYSA-N,-0.9,298.85347,-57.01607,529.93201,6.19303,-2001.39632,-0.1885,-0.11327,-2001.46394,-0.17484,-0.10039,2479.823965792,-952.8574,-0.16147,-0.08656
26259,26442,c1cc(O)cc(c12)N/C(N2)=C(\N3)Nc(c34)c(O)c(O)cc4,ZATZDWIQAHXYPM-BUHFOSPRSA-N,-3.748,219.78663,-45.3732,413.22956,5.23528,-904.86645,-0.14527,-0.07156,-904.91958,-0.14605,-0.07412,1284.198623412,-865.15595,-0.14485,-0.06716
26260,26443,c1cc(F)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,ZAZBLTRLLYCKPB-UHFFFAOYSA-N,-4.347,258.37407,-50.02585,472.86386,5.72468,-1131.36423,-0.16896,-0.11557,-1131.41796,-0.16384,-0.11107,1733.490968563,-980.0193,-0.14495,-0.06872
26261,26444,Nc1cccc(c12)NC(N2)=C(N3)Nc(c34)c(N)c(N)c(N)c4N,ZFJSWOZZWUSESY-UHFFFAOYSA-N,-3.875,252.25656,-45.99265,459.81345,5.61758,-1131.36417,-0.17874,-0.12132,-1131.41343,-0.17178,-0.11598,1758.692940365,-829.71201,-0.14994,-0.0746
26262,26445,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)c(N)ccc4,ZHEDYDOMLOWEGJ-UHFFFAOYSA-N,-3.562,229.39419,-53.51009,427.61345,5.35332,-1055.16951,-0.14583,-0.07028,-1055.23232,-0.14494,-0.07192,1558.998025668,-942.96504,-0.15972,-0.10456
26263,26446,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZKPNZOPJDHORNU-UHFFFAOYSA-N,-0.855,288.15434,-48.34252,514.14574,6.06348,-2001.4058,-0.19024,-0.12504,-2001.46289,-0.17083,-0.11104,2497.369945278,-952.86294,-0.16379,-0.08831
26264,26447,O=C(O)c(c1)c(C(=O)O)cc(c12)NC(N2)=C(N3)Nc(c34)c(C(=O)O)ccc4,ZLQJHXLEMZTOLS-UHFFFAOYSA-N,-3.452,214.61496,-42.1117,405.39541,5.17099,-829.7093,-0.14779,-0.07497,-829.75955,-0.14891,-0.07625,1164.481935483,-952.8651,-0.1642,-0.08537
26265,26448,c1cc(O)c(O)c(c12)NC(N2)=C(N3)Nc(c34)c(O)ccc4O,ZMWMDMBTKGOXNZ-UHFFFAOYSA-N,-3.413,252.0167,-40.37057,459.6076,5.61589,-1377.98115,-0.17092,-0.09938,-1378.02808,-0.16445,-0.09272,1725.589733389,-2624.82279,-0.2005,-0.14106
26266,26449,c1cc(F)cc(c12)N/C(N2)=C(/N3)Nc(c34)c(F)c(F)c(F)c4,ZSYCVGVBJUXTJF-YPKPFQOOSA-N,-4.893,235.30135,-46.41186,438.81138,5.44522,-942.95491,-0.16284,-0.10072,-943.00844,-0.15733,-0.10014,1345.579377584,-942.95883,-0.16694,-0.0961
26267,26450,c1c(N)c(N)cc(c12)NC(N2)=C(N3)Nc(c34)cccc4,ZVSVYEODWAEECJ-UHFFFAOYSA-N,-3.318,232.68907,-42.7267,431.00704,5.38118,-942.96016,-0.16251,-0.09133,-943.01013,-0.1611,-0.09275,1385.340531257,-809.85741,-0.15799,-0.07408
26268,26451,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)NC(N2)=C(N3)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZZTJAPKORXFSMS-UHFFFAOYSA-N,-0.918,228.19234,-44.57207,426.87898,5.3473,-865.16013,-0.15678,-0.07275,-865.21215,-0.15823,-0.07715,1279.811089256,-952.85727,-0.16307,-0.08472
26269,26452,c1cccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,HAUGRYOERYOXHX-UHFFFAOYSA-N,-3.256,255.67802,-46.31371,464.83395,5.65879,-1131.37194,-0.17123,-0.12025,-1131.42159,-0.16966,-0.11815,1767.787500626,-865.15774,-0.15681,-0.07466
26270,26453,c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,AAKOBLWONLBVTH-UHFFFAOYSA-N,-3.044,252.16285,-44.59771,457.67213,5.60001,-1377.97588,-0.16947,-0.091,-1378.03055,-0.16397,-0.08454,1726.603483409,-809.85276,-0.13987,-0.07031
26271,26454,Fc1c(F)c(F)c(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,ADJDKTVFFUAZNQ-UHFFFAOYSA-N,-3.79,220.19763,-49.73007,414.47739,5.24552,-904.86637,-0.14819,-0.06999,-904.92475,-0.14856,-0.07237,1279.663079215,-865.15371,-0.1349,-0.06398
26272,26455,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,AXBGWKXQCFDYGV-UHFFFAOYSA-N,-1.242,228.01237,-32.41945,425.64454,5.33717,-1052.0105,-0.16912,-0.09065,-1052.04931,-0.1605,-0.08312,1417.677843883,-952.85711,-0.16083,-0.08427
26273,26456,O=C(O)c1cccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,CJJQRVFVHNUQAT-UHFFFAOYSA-N,-3.553,299.00882,-53.07995,530.75407,6.19978,-2001.39896,-0.18425,-0.12082,-2001.45963,-0.17037,-0.10814,2476.961647576,-920.45527,-0.15071,-0.07083
26274,26457,c1c(F)c(F)c(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,CYWNHAOEBXPZSQ-UHFFFAOYSA-N,-3.706,225.06293,-50.50811,421.62502,5.30418,-980.02133,-0.14274,-0.06811,-980.08035,-0.14346,-0.07131,1411.291933416,-2001.40156,-0.18915,-0.11951
26275,26458,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,DAKMYGZKDPUMOZ-UHFFFAOYSA-N,-1.288,225.25163,-52.11579,421.38528,5.30221,-980.01758,-0.14119,-0.07087,-980.07955,-0.1447,-0.07478,1420.783468952,-853.7104,-0.15813,-0.07982
26276,26459,Fc1cccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,DIUQAAXSQONQAG-UHFFFAOYSA-N,-2.968,284.13575,-40.80695,502.56423,5.96843,-2001.40906,-0.18949,-0.11626,-2001.4561,-0.17431,-0.10281,2560.139200841,-853.70869,-0.15759,-0.08222
26277,26460,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,FJTYVIUFQVBNIX-UHFFFAOYSA-N,-1.207,255.77867,-46.97653,470.00488,5.70122,-1377.97829,-0.17861,-0.09911,-1378.03477,-0.16744,-0.08926,1657.41150683,-1508.13615,-0.1835,-0.13072
26278,26461,c1c(O)cc(O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,FMQBCXDEPBUJFB-UHFFFAOYSA-N,-3.075,275.87506,-54.98528,492.87429,5.88891,-1319.75931,-0.18071,-0.13344,-1319.81912,-0.17767,-0.12823,2186.051906525,-952.86173,-0.16091,-0.08704
26279,26462,c1cc(O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,FQHDTFODXNZILE-UHFFFAOYSA-N,-3.226,319.07721,-45.18891,549.89102,6.35683,-2624.81379,-0.20128,-0.13944,-2624.86617,-0.18323,-0.12386,3529.428731003,-920.45755,-0.15229,-0.07261
26280,26463,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,FUVVVHBYBBPQEZ-UHFFFAOYSA-N,-2.902,275.60884,-51.85598,492.86744,5.88885,-1319.76997,-0.18675,-0.1289,-1319.82393,-0.1815,-0.12519,2187.4548994,-809.85774,-0.15624,-0.07733
26281,26464,c1ccc(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,GCTKBPZNLADCLC-UHFFFAOYSA-N,-2.953,215.01916,-43.42029,407.57864,5.1889,-829.70955,-0.15023,-0.07203,-829.76148,-0.1487,-0.07223,1148.447255137,-1131.34907,-0.17888,-0.12925
26282,26465,c1ccc(N)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,GKAYTEDUVLWAIU-UHFFFAOYSA-N,-3.107,215.08025,-43.37664,406.67421,5.18148,-829.70775,-0.14663,-0.07451,-829.75934,-0.14561,-0.07479,1147.921016432,-1052.00297,-0.16584,-0.08926
26283,26466,Nc1cc(N)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,GTNLWYWOQBABLJ-UHFFFAOYSA-N,-3.502,216.35448,-35.94973,408.89076,5.19967,-853.70864,-0.15565,-0.08179,-853.75178,-0.15052,-0.07782,1146.528211589,-865.15667,-0.15083,-0.06714
26284,26467,Nc1c(N)ccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,HWNUMBWRABJZOK-UHFFFAOYSA-N,-3.495,265.59963,-22.24136,487.99764,5.84888,-873.43107,-0.20119,-0.16411,-873.45085,-0.22093,-0.17745,1321.38915003,-865.15697,-0.15757,-0.07442
26285,26468,Oc1c(O)cc(O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,HWPWPQFFXLJIPK-UHFFFAOYSA-N,-3.196,270.98692,-24.92789,492.4828,5.88569,-948.59503,-0.20364,-0.16506,-948.61809,-0.22009,-0.17541,1455.405838848,-975.75523,-0.15153,-0.07411
26286,26469,c1c(N)cc(N)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,IFAFVCLCMOCARR-UHFFFAOYSA-N,-3.517,288.59063,-47.75053,518.01124,6.0952,-1249.24807,-0.20646,-0.16141,-1249.29779,-0.21678,-0.17092,2007.506524906,-1052.00483,-0.16664,-0.08907
26287,26470,Fc1c(F)cc(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,IIYQVYPWZUXSRP-UHFFFAOYSA-N,-3.685,406.74147,-79.59094,700.97799,7.59677,-2003.76367,-0.22777,-0.18924,-2003.83825,-0.23851,-0.19542,3891.561700788,-904.86437,-0.14617,-0.07381
26288,26471,Oc1cc(O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,IJYQZZWOHKTHBH-UHFFFAOYSA-N,-3.07,300.25941,-55.54891,535.7436,6.24073,-1399.55011,-0.18971,-0.15084,-1399.61176,-0.19865,-0.16481,2306.690741997,-904.86143,-0.1437,-0.07065
26289,26472,c1cc(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,INTDHMXVRAPDGX-UHFFFAOYSA-N,-2.833,413.65545,-78.44654,710.91862,7.67835,-2003.76786,-0.22651,-0.18762,-2003.84129,-0.23722,-0.19384,3949.265140812,-1131.34867,-0.1732,-0.12303
26290,26473,OS(=O)(=O)c(c1)ccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,IPPKAWIWKUOTMD-UHFFFAOYSA-N,-3.082,519.20401,-52.14185,853.80956,8.85102,-5237.28338,-0.28111,-0.247,-5237.33796,-0.26479,-0.22251,8588.371873178,-2624.82533,-0.20275,-0.13558
26291,26474,Fc1cc(F)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,IROZCULJFHDXOZ-UHFFFAOYSA-N,-3.408,285.03569,-22.06124,515.76709,6.07678,-1170.88465,-0.21118,-0.17445,-1170.90376,-0.22612,-0.18245,1720.930607505,-1377.97599,-0.17741,-0.10044
26292,26475,c1c(O)c(O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JAQJKEHUXAUYON-UHFFFAOYSA-N,-3.162,362.80735,-60.23919,629.87377,7.01323,-1626.99252,-0.22172,-0.18259,-1627.04836,-0.23367,-0.1894,2943.236623632,-1052.00886,-0.16672,-0.09222
26293,26476,c1cc(N)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JCLWDYJJLLQWQS-UHFFFAOYSA-N,-3.22,285.42128,-44.38081,513.26753,6.05627,-1174.0765,-0.19421,-0.15654,-1174.12241,-0.20087,-0.16775,1853.552540466,-853.71035,-0.15838,-0.08224
26294,26477,Oc1c(O)ccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JGEUNGBVWCYJGR-UHFFFAOYSA-N,-3.043,338.83758,-50.49727,590.98481,6.69408,-1438.60013,-0.21716,-0.17866,-1438.64673,-0.22957,-0.18673,2520.441196072,-1319.74094,-0.17895,-0.108
26295,26478,Nc1c(N)c(N)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JJHPSOXZBKEKQP-UHFFFAOYSA-N,-3.538,362.09787,-60.59092,627.38594,6.99281,-1626.98933,-0.21997,-0.18271,-1627.04533,-0.23195,-0.19017,2957.129203389,-904.86157,-0.14245,-0.07246
26296,26479,c1cc(O)c(O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JKJCWBXGEXWLFA-UHFFFAOYSA-N,-3.007,295.44236,-48.126,524.90652,6.15179,-1324.40232,-0.20021,-0.15876,-1324.45263,-0.20447,-0.16743,2154.961412318,-2001.3964,-0.18849,-0.11328
26297,26480,Nc1cc(N)c(N)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JMWHYYHQFXSHRU-UHFFFAOYSA-N,-3.58,304.15055,-21.35866,545.17366,6.31812,-1468.33591,-0.22242,-0.18446,-1468.35329,-0.23186,-0.18671,2138.559951651,-904.86645,-0.14525,-0.07156
26298,26481,c1cc(F)c(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,JOMQSNPRMWCNIE-UHFFFAOYSA-N,-3.375,468.23612,-53.07925,798.00941,8.39308,-3990.50021,-0.26846,-0.232,-3990.55348,-0.25337,-0.2109,5877.078129188,-1131.3649,-0.1689,-0.11553
26299,26482,O=C(O)c1cc(C(=O)O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,LAQOZUNLJOEJED-UHFFFAOYSA-N,-2.803,283.36039,-38.11019,515.42488,6.07397,-984.05234,-0.1872,-0.14523,-984.09426,-0.19633,-0.16387,1573.518146776,-1131.36444,-0.17875,-0.12139
26300,26483,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,LFYRGVVENYMGGH-UHFFFAOYSA-N,-1.288,281.86561,-40.0536,508.7191,6.01894,-1098.9117,-0.1985,-0.15936,-1098.95298,-0.2111,-0.17142,1705.129287484,-1055.1695,-0.14576,-0.07024
26301,26484,c1cc(F)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,LXSOHZCZUOMXIL-UHFFFAOYSA-N,-3.262,327.68772,-61.50006,570.77302,6.5282,-1260.57824,-0.16238,-0.12669,-1260.6484,-0.17549,-0.14715,2300.650737904,-2001.40586,-0.19025,-0.12508
26302,26485,Nc1cccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,MAELCDRJCXNYCS-UHFFFAOYSA-N,-3.116,293.30689,-46.36946,530.08927,6.19432,-1039.3588,-0.1809,-0.13971,-1039.41128,-0.19432,-0.16191,1699.065830879,-829.70933,-0.14777,-0.07497
26303,26486,O=C(O)c(c1)ccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,MIBMIIWPCRTMME-UHFFFAOYSA-N,-3.64,455.92823,-45.29507,769.65773,8.16041,-3990.50005,-0.25876,-0.22535,-3990.54492,-0.24828,-0.20835,5935.434440552,-1377.98097,-0.171,-0.0994
26304,26487,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,NGIVJBBUWCENHK-UHFFFAOYSA-N,-2.615,388.46217,-40.10893,659.56132,7.25687,-2743.68694,-0.26411,-0.22121,-2743.72589,-0.25162,-0.20464,3814.505514026,-942.95493,-0.16285,-0.10071
26305,26488,c1c(F)c(F)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,NOMTYTVEBURENV-UHFFFAOYSA-N,-3.417,352.51296,-39.08802,620.65378,6.93756,-2120.26785,-0.23949,-0.19638,-2120.30589,-0.24125,-0.19269,2776.00537095,-942.96017,-0.1625,-0.09134
26306,26489,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,NRVOONQVZQXJFA-UHFFFAOYSA-N,-1.291,291.09275,-20.8461,525.40037,6.15584,-1270.0259,-0.21491,-0.1775,-1270.04303,-0.22784,-0.18374,1865.808858743,-865.16006,-0.15683,-0.07278
26307,26490,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,NUEZCPKJJMXDLE-UHFFFAOYSA-N,-1.265,303.69587,-21.15046,543.35481,6.30319,-1468.32891,-0.22264,-0.18309,-1468.34591,-0.23244,-0.18588,2146.150040997,-1131.37226,-0.17129,-0.12025
26308,26491,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,OAPHDSVZVQXAMQ-UHFFFAOYSA-N,-2.91,292.82124,-21.80709,527.62974,6.17414,-1270.0396,-0.21668,-0.1785,-1270.05826,-0.22854,-0.18392,1841.828354288,-1377.97568,-0.16954,-0.09109
26309,26492,c1c(F)cc(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,ODNRZUSYCDTMQV-UHFFFAOYSA-N,-3.417,298.62935,-55.41986,530.94789,6.20137,-1399.5583,-0.18855,-0.15193,-1399.61838,-0.19672,-0.16413,2320.636665432,-904.86639,-0.14819,-0.07001
26310,26493,c1c(N)c(N)c(N)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,OOULTTSNURLYAU-UHFFFAOYSA-N,-3.544,279.44839,-22.10321,508.72741,6.01901,-1071.7378,-0.20894,-0.17159,-1071.757,-0.22491,-0.18083,1572.467627838,-1052.01047,-0.16912,-0.09065
26311,26494,Fc1cc(F)c(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,PYBDWCYCGNHSJY-UHFFFAOYSA-N,-3.651,418.26481,-41.84683,715.7492,7.71799,-3367.07761,-0.25391,-0.21507,-3367.11734,-0.24569,-0.20239,4904.667241494,-2001.399,-0.18435,-0.12086
26312,26495,c1c(O)c(O)c(O)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,QGXIOZPLABLAIW-UHFFFAOYSA-N,-3.247,292.305,-21.70703,524.74143,6.15043,-1270.03474,-0.21581,-0.1786,-1270.05345,-0.22786,-0.18425,1847.263096537,-980.02135,-0.14269,-0.06807
26313,26496,c1c(F)ccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,QPXDFWZXKUSUMT-UHFFFAOYSA-N,-3.331,316.61856,-19.37468,560.51521,6.44402,-1666.62008,-0.22974,-0.18989,-1666.63478,-0.23609,-0.18943,2460.831335792,-980.01751,-0.14116,-0.07066
26314,26497,c1c(N)c(N)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,QTMQZEUCEFJMSS-UHFFFAOYSA-N,-3.424,304.54747,-21.77864,542.02276,6.29226,-1468.33756,-0.2213,-0.18437,-1468.35597,-0.23161,-0.18714,2150.828342324,-2001.40918,-0.18952,-0.11638
26315,26498,O=C(O)c(c1)c(C(=O)O)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,QVISIMRPURSDGA-UHFFFAOYSA-N,-2.67,312.03582,-52.58374,549.59774,6.35442,-1149.97684,-0.16229,-0.12995,-1150.03759,-0.17667,-0.15094,2001.98147265,-1377.97813,-0.17855,-0.09905
26316,26499,Fc1c(F)c(F)cc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,QZDNHGOJFPJFQO-UHFFFAOYSA-N,-3.709,309.8613,-55.69348,550.1467,6.35893,-1149.98413,-0.17114,-0.12722,-1150.04956,-0.18787,-0.14923,2003.685769656,-1319.76032,-0.18062,-0.13338
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26318,26501,Fc1ccc(F)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,RJHDYYNOMWJJGM-UHFFFAOYSA-N,-3.347,339.85282,-50.44857,601.64394,6.78156,-1438.60579,-0.2176,-0.17763,-1438.65176,-0.2311,-0.18611,2460.281700908,-1319.77099,-0.18671,-0.12887
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26343,26526,OS(=O)(=O)c1cccc(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,YYDGEDNBQGUZAI-UHFFFAOYSA-N,-2.762,298.21724,-22.7709,531.20766,6.2035,-1369.18801,-0.21832,-0.17989,-1369.20798,-0.23082,-0.18476,2006.822089851,-1270.02591,-0.21493,-0.17753
26344,26527,Nc1ccc(N)c(c12)nc3c(n2)c(=O)[nH]c(=O)[nH]3,ZRPUVKWUPAQWMZ-UHFFFAOYSA-N,-3.544,298.0356,-57.12713,533.68124,6.2238,-1399.55456,-0.19196,-0.15137,-1399.61718,-0.20056,-0.16629,2307.772626957,-1468.32862,-0.22272,-0.18319
26345,26528,c1cccc(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,ICNWIVGGVNHRNQ-UHFFFAOYSA-N,-3.493,364.8679,-59.87464,632.12465,7.0317,-1626.99615,-0.22271,-0.18381,-1627.05118,-0.23352,-0.18992,2901.899685206,-1270.03959,-0.21663,-0.17849
26346,26529,O=C(O)c1cc(C(=O)O)cc(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,AAOJYAWGANXLAY-UHFFFAOYSA-N,-2.474,292.8401,-21.92333,529.59939,6.1903,-1270.04288,-0.21736,-0.17861,-1270.06108,-0.22842,-0.18351,1824.990898888,-1399.55766,-0.18857,-0.15202
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26353,26536,Oc1c(O)ccc(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,CHRSAEPGWQOQKQ-UHFFFAOYSA-N,-2.71,298.10151,-22.33843,535.02924,6.23486,-1369.19341,-0.21857,-0.18125,-1369.21222,-0.23041,-0.18522,1990.708805025,-1149.98392,-0.17115,-0.12726
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26357,26540,c1cc(F)c(F)c(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,CSHHVXWVXIPHLI-UHFFFAOYSA-N,-3.329,428.43783,-47.69356,717.23109,7.73015,-3367.09254,-0.2547,-0.21589,-3367.13982,-0.24598,-0.20302,4740.290696031,-3990.49141,-0.26788,-0.23188
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26362,26545,Fc1ccc(F)c(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,GTALEMCQEXMBPW-UHFFFAOYSA-N,-3.394,309.88618,-55.43473,549.34906,6.35238,-1149.96896,-0.17297,-0.13138,-1150.03342,-0.18591,-0.15123,1998.719645689,-4613.90754,-0.27017,-0.23993
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26388,26571,O=C(O)c1c(C(=O)O)ccc(c12)Nc3c(N2)c(=O)[nH]c(=O)[nH]3,OTLXURNQWKTFAB-UHFFFAOYSA-N,-2.535,279.51555,-22.6749,511.08843,6.03839,-1071.74244,-0.2101,-0.17115,-1071.76166,-0.22478,-0.17987,1552.413884826,-2743.68971,-0.24646,-0.21175
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26421,26604,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,IYPVIOXAYRCAOB-UHFFFAOYSA-N,-5.063,457.79351,-48.12172,752.1268,8.01654,-3990.49279,-0.26848,-0.23007,-3990.54096,-0.25356,-0.21044,5968.540047089,-1039.35443,-0.18359,-0.1447
26422,26605,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,AAYBXUNGYNBWGG-UHFFFAOYSA-N,-4.581,284.80072,-39.77615,511.1861,6.03919,-1174.07938,-0.20414,-0.16107,-1174.12019,-0.20939,-0.17154,1862.853313398,-1270.03657,-0.2154,-0.1776
26423,26606,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,ADFWDQHARCFHFO-UHFFFAOYSA-N,-3.573,384.85895,-66.50273,654.83111,7.21805,-1815.3905,-0.23539,-0.19984,-1815.45257,-0.23924,-0.19845,3438.65470773,-1626.99765,-0.22351,-0.18594
26424,26607,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ADPXZIMNUJWPHD-UHFFFAOYSA-N,-2.976,310.63134,-20.81673,550.6488,6.36305,-1567.47824,-0.22619,-0.18623,-1567.49495,-0.23458,-0.18762,2303.609340236,-1174.08815,-0.20896,-0.16423
26425,26608,c1c(O)c(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,AFOVRNYFPVYXOQ-UHFFFAOYSA-N,-3.059,294.37776,-42.79255,528.36206,6.18015,-1039.35342,-0.18169,-0.1421,-1039.40153,-0.19058,-0.16031,1703.259116452,-1071.74217,-0.21008,-0.17117
26426,26609,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,AFRPENADXIJPLY-UHFFFAOYSA-N,-2.892,284.98274,-45.86128,516.39033,6.0819,-1174.07449,-0.19799,-0.15741,-1174.12295,-0.20984,-0.17205,1843.533334778,-3367.10157,-0.25542,-0.21996
26427,26610,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AGOGCISMHPRMCU-UHFFFAOYSA-N,-1.004,455.7464,-50.01327,745.14278,7.95922,-3990.46641,-0.24511,-0.21002,-3990.51781,-0.24267,-0.20287,6043.674187439,-1626.99972,-0.22135,-0.18446
26428,26611,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,AHFTXLMNBPHKOI-UHFFFAOYSA-N,-5.779,420.99082,-39.72308,705.56426,7.63441,-3367.0988,-0.24734,-0.21173,-3367.13704,-0.24062,-0.20007,4703.037713032,-1626.99536,-0.22748,-0.18953
26429,26612,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,AJWRZXFNSLDFAD-UHFFFAOYSA-N,-3.558,362.17323,-60.07609,635.69561,7.06101,-1626.99473,-0.22223,-0.1824,-1627.04992,-0.23476,-0.19003,2898.509653887,-1626.9984,-0.22219,-0.18394
26430,26613,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,AKIMLNVLTSIBRC-UHFFFAOYSA-N,-3.912,362.83361,-60.65172,629.58534,7.01086,-1626.99214,-0.22098,-0.18233,-1627.04814,-0.23304,-0.18979,2962.799078063,-1250.22092,-0.21559,-0.17756
26431,26614,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,ALHGWWBPRVEEES-UHFFFAOYSA-N,-3.508,285.20065,-43.43699,513.37121,6.05712,-1174.08158,-0.20276,-0.16163,-1174.12672,-0.21962,-0.17227,1854.821313245,-1815.38034,-0.22626,-0.18751
26432,26615,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,AMUVUPHPYOISTC-UHFFFAOYSA-N,-3.645,293.4033,-44.69305,525.72377,6.15849,-1039.36442,-0.17453,-0.13627,-1039.41682,-0.18787,-0.1541,1715.771723034,-1815.3797,-0.22158,-0.185
26433,26616,Oc1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,ANTLVUKPWIZPQK-UHFFFAOYSA-N,-3.241,284.40046,-34.33657,513.38142,6.0572,-984.04914,-0.19134,-0.15038,-984.0862,-0.20204,-0.16577,1582.2088814,-3367.09036,-0.25866,-0.22313
26434,26617,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,AOPTWPOTMKDTIG-UHFFFAOYSA-N,-5.625,299.97304,-51.35507,538.81345,6.26592,-1094.67259,-0.1781,-0.13424,-1094.73168,-0.19351,-0.15545,1850.097786264,-1039.35214,-0.16849,-0.13719
26435,26618,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,AOXNMFVTWJUCIS-UHFFFAOYSA-N,-0.98,364.70585,-60.06011,627.34437,6.99247,-1626.99445,-0.22139,-0.184,-1627.04982,-0.23251,-0.19052,2972.035436598,-1627.00133,-0.22209,-0.18265
26436,26619,c1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,AOXWEMYWNRGDCW-UHFFFAOYSA-N,-4.601,359.8962,-61.22631,629.06872,7.00662,-1626.9943,-0.22075,-0.18372,-1627.05136,-0.23437,-0.19132,2917.921832786,-1438.60441,-0.21819,-0.17909
26437,26620,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,APIJKOBTAAAQPY-UHFFFAOYSA-N,-4.14,317.62929,-59.29728,559.38001,6.4347,-1205.28285,-0.16474,-0.12693,-1205.35208,-0.17822,-0.14835,2149.07789985,-2743.68035,-0.2472,-0.20929
26438,26621,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)c(c4)N,APSRQSJZUUJHOY-UHFFFAOYSA-N,-4.586,292.44403,-46.1027,521.19259,6.12131,-1249.23316,-0.19303,-0.15714,-1249.28198,-0.1992,-0.16786,1992.343049222,-1071.74076,-0.20835,-0.17161
26439,26622,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,APUZYRIPFJAOCB-UHFFFAOYSA-N,-4.876,409.16862,-79.55369,700.84082,7.59564,-2003.76943,-0.2286,-0.19034,-2003.8433,-0.23893,-0.19577,3918.48134523,-1170.88973,-0.2131,-0.17476
26440,26623,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,AQOXHCBQVJWQHY-UHFFFAOYSA-N,-0.977,282.75995,-42.61751,512.4385,6.04947,-1174.08273,-0.19903,-0.15926,-1174.12549,-0.20549,-0.17033,1857.678065043,-1815.37945,-0.2252,-0.18606
26441,26624,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,AQVSEAGENYLZQB-UHFFFAOYSA-N,-1.362,339.56991,-51.1047,595.27059,6.72925,-1438.60069,-0.21514,-0.17706,-1438.64839,-0.22929,-0.18587,2498.100856436,-1468.33373,-0.2235,-0.18449
26442,26625,c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,ARKNZKOVEKBXHN-UHFFFAOYSA-N,-2.371,317.58872,-41.29361,569.65703,6.51905,-1250.22703,-0.21445,-0.18082,-1250.26341,-0.22732,-0.18769,1986.297906306,-1626.99923,-0.22187,-0.18566
26443,26626,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,ARLZBOJDDKHMHX-UHFFFAOYSA-N,-5.72,291.16315,-43.19344,519.92296,6.11089,-1039.37144,-0.17483,-0.13723,-1039.42012,-0.18709,-0.15404,1734.547764171,-1626.99551,-0.22084,-0.18746
26444,26627,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,ARSZEROTRIGARZ-UHFFFAOYSA-N,-5.612,303.18839,-45.51098,536.59209,6.24769,-1094.66587,-0.17864,-0.13876,-1094.71741,-0.19452,-0.15583,1854.383107076,-1626.98247,-0.21949,-0.18079
26445,26628,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,ARTUSXKFBVWSEQ-UHFFFAOYSA-N,-5.887,297.24279,-21.3237,533.47123,6.22208,-1369.17997,-0.21822,-0.18057,-1369.19772,-0.23031,-0.1851,2008.464604377,-1815.38051,-0.22162,-0.18881
26446,26629,Oc1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,ASEXWJYXOWLMTM-UHFFFAOYSA-N,-3.052,293.19951,-50.39764,524.01517,6.14447,-1324.39979,-0.19536,-0.15509,-1324.45385,-0.20281,-0.16681,2175.476870616,-1174.08019,-0.20094,-0.15969
26447,26630,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,ASKWLYGMLZBHLS-UHFFFAOYSA-N,-5.489,271.75911,-22.80967,496.63109,5.91974,-972.5852,-0.20439,-0.16731,-972.60558,-0.22304,-0.17893,1450.50742625,-1170.88682,-0.21161,-0.17461
26448,26631,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,AUUGNHIHVMBMAF-UHFFFAOYSA-N,-1.249,388.70774,-70.02227,662.20591,7.27857,-1815.37971,-0.2249,-0.18647,-1815.4454,-0.2351,-0.19203,3409.999230779,-3990.4954,-0.28054,-0.23006
26449,26632,c1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,AUWDFCQOMLPNCY-UHFFFAOYSA-N,-5.817,504.5992,-54.02832,831.10582,8.6647,-4613.90351,-0.30204,-0.25554,-4613.95997,-0.27781,-0.22401,7196.438645778,-3367.0946,-0.26146,-0.22535
26450,26633,Fc1c(F)c(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,AVNNHRDCVZLIKO-UHFFFAOYSA-N,-5.633,365.30637,-60.4363,627.11801,6.99062,-1626.99134,-0.21951,-0.1822,-1627.04764,-0.23117,-0.18888,2953.433919256,-1438.60049,-0.21677,-0.17733
26451,26634,Fc1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,AVOYQQWWZVFELB-UHFFFAOYSA-N,-5.585,295.03437,-56.6659,531.31556,6.20439,-1324.38654,-0.19156,-0.14961,-1324.44933,-0.2008,-0.16651,2141.050398567,-1094.66888,-0.17427,-0.13447
26452,26635,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,AVVZQHRHYVTILS-UHFFFAOYSA-N,-4.822,454.50968,-50.17453,743.67056,7.94714,-3990.46686,-0.24456,-0.21127,-3990.51871,-0.24204,-0.20371,6038.458661125,-1098.90662,-0.19372,-0.15576
26453,26636,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,AWEIEKYUPNRQAZ-UHFFFAOYSA-N,-4.83,279.40998,-36.73984,507.11913,6.00581,-1098.91551,-0.2014,-0.16007,-1098.95266,-0.21005,-0.17354,1718.515536187,-984.0542,-0.19011,-0.14805
26454,26637,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,AWUIZVAYGJMTQI-UHFFFAOYSA-N,-3.609,291.17143,-45.41237,524.61682,6.14941,-1039.36941,-0.18351,-0.13911,-1039.4194,-0.20126,-0.16019,1717.976461403,-2192.14989,-0.22875,-0.19162
26455,26638,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,AZAHLULCLROTSA-UHFFFAOYSA-N,-3.872,386.5649,-69.96703,666.48582,7.3137,-1815.37724,-0.22497,-0.18579,-1815.44235,-0.23576,-0.19192,3413.347739332,-3367.09033,-0.252,-0.21784
26456,26639,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,AZNFHHOQIJVDEE-UHFFFAOYSA-N,-4.974,365.69806,-60.23198,636.17606,7.06495,-1626.99615,-0.22144,-0.18181,-1627.05196,-0.23397,-0.18914,2905.69299949,-2003.76567,-0.22492,-0.19113
26457,26640,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,BAIABYAIHDQPDO-UHFFFAOYSA-N,-0.997,279.48701,-22.58593,507.94912,6.01262,-1071.73881,-0.20944,-0.17115,-1071.7587,-0.22504,-0.18045,1568.558836253,-1023.74455,-0.19607,-0.15555
26458,26641,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,BBPQLOYHBAHGQM-UHFFFAOYSA-N,-1.454,464.01597,-51.99771,767.74614,8.14472,-3990.4902,-0.25932,-0.22554,-3990.54247,-0.24751,-0.20884,5880.841962408,-3990.49252,-0.26846,-0.23008
26459,26642,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,BCYKNZUPPRJQEC-UHFFFAOYSA-N,-4.936,281.25134,-37.24839,509.1266,6.02229,-984.06276,-0.19051,-0.14596,-984.10179,-0.20906,-0.16354,1591.731324993,-1174.07917,-0.20416,-0.16111
26460,26643,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,BDKDCZJFNFQDIT-UHFFFAOYSA-N,-1.619,341.29552,-50.41912,606.09594,6.81809,-1438.61167,-0.22162,-0.18278,-1438.65762,-0.23364,-0.18933,2398.4671824,-1815.3904,-0.23537,-0.19984
26461,26644,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)O,BEIHMFPXIZBCLD-UHFFFAOYSA-N,-4.428,304.09311,-20.88582,544.30932,6.31102,-1468.33538,-0.22217,-0.1848,-1468.35216,-0.23188,-0.18706,2142.16809335,-1567.47818,-0.22616,-0.18622
26462,26645,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,BFLIDINNGDAYHK-UHFFFAOYSA-N,-1.04,297.69112,-22.4008,533.58491,6.22301,-1369.18757,-0.21863,-0.18031,-1369.20651,-0.23038,-0.1847,1995.745513462,-1039.35354,-0.18171,-0.14208
26463,26646,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,BGUYEZMEXSKZCL-UHFFFAOYSA-N,-5.837,274.5883,-35.70719,501.19139,5.95716,-1023.7575,-0.20171,-0.16255,-1023.79312,-0.22138,-0.17578,1575.56528654,-1174.07441,-0.19777,-0.15723
26464,26647,c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,BHYHDOZOUJYRMY-UHFFFAOYSA-N,-2.755,294.13063,-47.84395,520.60294,6.11647,-1324.41002,-0.19908,-0.16032,-1324.4592,-0.20275,-0.16605,2168.094659864,-3990.46608,-0.24522,-0.2101
26465,26648,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(N)c4N,BKZYFHDRTHKDDS-UHFFFAOYSA-N,-4.438,460.7011,-44.40758,766.61758,8.13546,-3990.51197,-0.26416,-0.22791,-3990.55532,-0.25134,-0.2099,5833.154895974,-3367.09882,-0.24724,-0.21162
26466,26649,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BNGGYKNLXIQNLH-UHFFFAOYSA-N,-1.249,292.53243,-22.68429,524.27727,6.14662,-1270.042,-0.21589,-0.17766,-1270.06199,-0.22904,-0.18364,1851.75869563,-1626.99484,-0.2222,-0.18239
26467,26650,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,BOMHUUOLRUBWKD-UHFFFAOYSA-N,-3.768,310.93634,-51.72951,548.17151,6.34272,-1149.97895,-0.17153,-0.13085,-1150.03913,-0.18515,-0.14988,2007.475014612,-1626.99221,-0.22102,-0.18237
26468,26651,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(N)c4N,BQEWHOGVAMIZAK-UHFFFAOYSA-N,-4.51,292.35158,-45.0169,528.3155,6.17976,-1039.35865,-0.18245,-0.13915,-1039.41068,-0.19607,-0.15828,1703.576360505,-1174.08143,-0.20276,-0.16161
26469,26652,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4F,BQUDXRFZWPNEAE-UHFFFAOYSA-N,-5.812,285.55571,-30.88028,508.96158,6.02093,-984.05337,-0.18347,-0.1484,-984.08636,-0.19049,-0.16243,1591.064470679,-1039.36444,-0.17455,-0.13627
26470,26653,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,BRHOHCDGIAXYAT-UHFFFAOYSA-N,-4.656,285.68049,-40.35533,519.54536,6.10779,-984.04808,-0.18693,-0.14331,-984.09405,-0.20437,-0.16453,1556.762550842,-984.04899,-0.19133,-0.15038
26471,26654,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,BRKVLKJKUBFQIT-UHFFFAOYSA-N,-5.906,318.70601,-60.68102,562.70476,6.46199,-1205.27023,-0.16463,-0.12883,-1205.33953,-0.17756,-0.15044,2136.137123639,-1094.67233,-0.17809,-0.13427
26472,26655,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,BRWQVTRMXLHZPL-UHFFFAOYSA-N,-5.944,359.29921,-43.7602,633.47374,7.04278,-2120.26371,-0.22901,-0.18905,-2120.30707,-0.23465,-0.1889,2681.35091301,-1626.99455,-0.22153,-0.18414
26473,26656,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,BSCXPYQHJNTXMB-UHFFFAOYSA-N,-3.88,304.63011,-21.96403,541.70428,6.28964,-1468.33694,-0.2218,-0.18355,-1468.35543,-0.23218,-0.18643,2149.989064276,-1626.99437,-0.22072,-0.18371
26474,26657,c1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,BTBZSNKZRJMZPH-UHFFFAOYSA-N,-5.613,290.149,-50.65519,523.84233,6.14305,-1249.23241,-0.1965,-0.15494,-1249.28635,-0.20311,-0.17018,1979.120424886,-1205.28296,-0.16477,-0.12679
26475,26658,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,BTWLECUQTOVBNO-UHFFFAOYSA-N,-1.011,341.48487,-50.67416,600.72711,6.77403,-1438.60958,-0.21924,-0.18051,-1438.65637,-0.23243,-0.18797,2447.832975783,-1249.23289,-0.19304,-0.15713
26476,26659,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BUHNPQOBPOEBDZ-UHFFFAOYSA-N,-1.312,317.74498,-59.72655,559.69422,6.43728,-1205.28049,-0.15709,-0.12453,-1205.35088,-0.17141,-0.14504,2147.872242444,-2003.76954,-0.2285,-0.19025
26477,26660,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,BUWXJJGPEYORRN-UHFFFAOYSA-N,-4.584,287.12689,-44.428,516.7914,6.08519,-1174.07174,-0.19719,-0.15783,-1174.1186,-0.20718,-0.17071,1839.202784526,-1174.08221,-0.19904,-0.15933
26478,26661,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,BXPSHNPTRXLTST-UHFFFAOYSA-N,-4.144,317.55573,-41.00771,563.7915,6.47091,-1250.21985,-0.2144,-0.17664,-1250.25692,-0.22829,-0.18535,2055.213527111,-1438.60078,-0.21514,-0.17706
26479,26662,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,BXZJFPREFHLUNY-UHFFFAOYSA-N,-3.39,295.28204,-49.74045,526.93054,6.1684,-1324.39607,-0.19503,-0.15618,-1324.44917,-0.20117,-0.16833,2141.726433691,-1250.22711,-0.21439,-0.18088
26480,26663,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,BZKUIPJERCULMS-UHFFFAOYSA-N,-5.647,433.50825,-45.4119,733.47364,7.86345,-3367.10282,-0.25671,-0.22191,-3367.14771,-0.24502,-0.20572,4636.13670331,-1039.37144,-0.17482,-0.13714
26481,26664,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,CAMVXSVVDSKUJE-UHFFFAOYSA-N,-3.059,287.18062,-44.01759,517.21951,6.0887,-1174.07091,-0.19636,-0.15693,-1174.11775,-0.20895,-0.17054,1842.394333445,-1094.66574,-0.1786,-0.13875
26482,26665,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,CBYCNMLQMAYBGC-UHFFFAOYSA-N,-3.852,274.55494,-34.74529,501.51219,5.9598,-1023.7577,-0.20304,-0.16285,-1023.79226,-0.22211,-0.17633,1579.338248882,-1369.1797,-0.21822,-0.18061
26483,26666,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,CCUBAXRCLBCRKK-UHFFFAOYSA-N,-5.848,307.58662,-52.61544,543.4208,6.30373,-1149.9758,-0.17374,-0.13305,-1150.0361,-0.18502,-0.15174,2018.603336277,-1324.39973,-0.19538,-0.15515
26484,26667,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CDNUBBWAWQQSRE-UHFFFAOYSA-N,-1.089,291.94672,-22.11297,526.47948,6.1647,-1270.04236,-0.21557,-0.17888,-1270.06123,-0.22808,-0.18428,1842.346156293,-972.5852,-0.20436,-0.16731
26485,26668,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,CEQBUGIDAGNMGF-UHFFFAOYSA-N,-3.527,409.79201,-79.18764,697.72692,7.57009,-2003.76113,-0.22587,-0.18964,-2003.83486,-0.23417,-0.19438,4002.28825769,-1815.37967,-0.22488,-0.18646
26486,26669,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,CESCCIQZPIKYQQ-UHFFFAOYSA-N,-5.46,341.62203,-50.29261,599.10205,6.76069,-1438.60926,-0.21949,-0.18108,-1438.65471,-0.23068,-0.18738,2456.244547837,-1626.99143,-0.21961,-0.18225
26487,26670,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,CFBMEWAPMCEADQ-UHFFFAOYSA-N,-3.457,285.17761,-22.63333,514.4444,6.06593,-1170.88622,-0.21234,-0.17377,-1170.90611,-0.22701,-0.18162,1713.766481184,-1324.38649,-0.19157,-0.14963
26488,26671,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,CFPOIMDBILZEOO-UHFFFAOYSA-N,-1.431,275.54732,-26.98813,498.35382,5.93388,-928.74288,-0.19552,-0.15521,-928.7706,-0.20367,-0.16844,1454.830598819,-3990.46663,-0.24442,-0.21119
26489,26672,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CGLLSDJTGLDEEB-UHFFFAOYSA-N,-0.989,316.51942,-60.74445,561.48059,6.45194,-1205.27464,-0.16507,-0.12937,-1205.34483,-0.17721,-0.15211,2134.488438434,-1098.91555,-0.20148,-0.1601
26490,26673,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,CMHPQECHXBUTID-UHFFFAOYSA-N,-5.691,427.92902,-45.79771,736.81827,7.8909,-3367.0877,-0.25179,-0.21627,-3367.13283,-0.24184,-0.20199,4760.34612053,-1039.36942,-0.18353,-0.1391
26491,26674,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,CMKBYDKZNMELSJ-UHFFFAOYSA-N,-3.243,276.36865,-36.38913,505.03425,5.9887,-1023.7478,-0.19699,-0.15859,-1023.78492,-0.21022,-0.17405,1565.59829003,-1815.37716,-0.22498,-0.1858
26492,26675,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,CPFHLTYFBOGRTE-UHFFFAOYSA-N,-5.69,412.80339,-78.71891,700.16886,7.59013,-2003.76777,-0.22786,-0.1896,-2003.84121,-0.23718,-0.19458,3928.444357329,-1626.99626,-0.22138,-0.18176
26493,26676,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,CQACJECWMOMVOB-UHFFFAOYSA-N,-4.053,456.32366,-43.77812,753.97886,8.03174,-3990.49683,-0.25718,-0.21861,-3990.54,-0.24736,-0.20422,5821.009801837,-1071.73862,-0.20939,-0.17118
26494,26677,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,CQCWNDKQIRFDLF-UHFFFAOYSA-N,-1.332,341.14382,-50.81117,599.93197,6.76751,-1438.60532,-0.21866,-0.18116,-1438.65214,-0.23063,-0.18809,2450.010899632,-3990.48977,-0.25934,-0.22558
26495,26678,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,CRRKKPPLYYZXSV-UHFFFAOYSA-N,-4.952,291.22042,-22.77235,527.55883,6.17355,-1270.0437,-0.21561,-0.1778,-1270.06292,-0.22862,-0.18333,1840.228881843,-984.0625,-0.19041,-0.14591
26496,26679,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,CSYINPDKVOLKME-UHFFFAOYSA-N,-4.141,276.19447,-30.75699,499.93338,5.94684,-1023.75494,-0.20109,-0.16318,-1023.78522,-0.21863,-0.17387,1583.538200247,-1438.61176,-0.22172,-0.18286
26497,26680,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,CTOXGFUDMOYOFI-UHFFFAOYSA-N,-3.604,313.75057,-41.42129,559.49416,6.43564,-1250.21022,-0.21246,-0.17198,-1250.24822,-0.22792,-0.18223,2070.615992116,-1468.33508,-0.22221,-0.18488
26498,26681,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,CVBVXJJBBSXDGM-UHFFFAOYSA-N,-1.025,285.5544,-22.39669,515.9453,6.07825,-1170.89291,-0.21208,-0.17524,-1170.91262,-0.22676,-0.18265,1709.522082878,-1369.18729,-0.21865,-0.18033
26499,26682,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,CVHQGCIYDKIESN-UHFFFAOYSA-N,-4.853,285.53666,-22.42819,520.00561,6.11157,-1170.89768,-0.21242,-0.17591,-1170.91673,-0.2261,-0.1827,1693.308204994,-1023.7573,-0.20174,-0.16253
26500,26683,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,CVPOZGBXVISSOV-UHFFFAOYSA-N,-3.27,341.81817,-49.99566,606.20465,6.81898,-1438.61465,-0.22043,-0.18124,-1438.65964,-0.23284,-0.18824,2414.23495326,-1324.40936,-0.19912,-0.16037
26501,26684,O=C(O)c1c(C(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,CVWFMEQSKINHDW-UHFFFAOYSA-N,-3.889,419.08877,-39.61329,692.53926,7.52751,-3367.09015,-0.24653,-0.20791,-3367.12894,-0.2401,-0.19672,4793.465917661,-3990.51175,-0.26418,-0.22793
26502,26685,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,CVYGQXHUQPPGSE-UHFFFAOYSA-N,-1.251,336.18891,-50.70218,593.98263,6.71868,-1438.59858,-0.21688,-0.17726,-1438.64543,-0.23138,-0.18696,2515.699365558,-1270.04199,-0.21589,-0.17765
26503,26686,c1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,CYDVXSIIBXUTHP-UHFFFAOYSA-N,-3.591,386.31467,-69.73511,670.61623,7.3476,-1815.38279,-0.22509,-0.1857,-1815.44684,-0.23643,-0.1923,3370.862225504,-1149.97891,-0.17152,-0.13086
26504,26687,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CZEVAPPOIZGSDW-UHFFFAOYSA-N,-1.331,301.10162,-46.68775,537.26225,6.25319,-1094.66567,-0.18069,-0.13884,-1094.71772,-0.18939,-0.15741,1859.279230401,-1039.35875,-0.18246,-0.13916
26505,26688,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,CZFKXDGMWUPGDC-UHFFFAOYSA-N,-0.993,422.17326,-46.55241,716.00532,7.72009,-3367.07622,-0.24492,-0.20778,-3367.12273,-0.24227,-0.19985,4744.63663264,-984.05334,-0.1835,-0.14852
26506,26689,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,CZWSZZUDYBKPIG-UHFFFAOYSA-N,-3.577,291.56508,-31.35822,521.85658,6.12676,-1061.823,-0.2095,-0.16927,-1061.85154,-0.22591,-0.18028,1688.332647524,-984.04803,-0.18687,-0.14327
26507,26690,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,DBZBCYREELUTMZ-UHFFFAOYSA-N,-1.328,287.33288,-41.42231,513.15233,6.05532,-1174.07646,-0.20087,-0.16046,-1174.11938,-0.20716,-0.16974,1852.658886326,-1205.27035,-0.16462,-0.12886
26508,26691,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,DDQVYJMVNZDOKB-UHFFFAOYSA-N,-4.96,302.42275,-49.89759,539.16191,6.26878,-1094.66616,-0.16768,-0.13323,-1094.72364,-0.17996,-0.15322,1847.986186528,-2120.26358,-0.22905,-0.1891
26509,26692,c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,DEERTFSKBKSIET-UHFFFAOYSA-N,-4.118,387.96976,-69.89469,670.72875,7.34852,-1815.38563,-0.22599,-0.18911,-1815.45025,-0.23564,-0.19423,3382.968860289,-1468.33671,-0.22181,-0.1836
26510,26693,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,DEQDFHNFKKXONM-UHFFFAOYSA-N,-5.951,390.88816,-38.17936,656.79105,7.23414,-2743.68609,-0.26002,-0.22259,-2743.7237,-0.24519,-0.20415,3835.935534748,-1249.23234,-0.19655,-0.15498
26511,26694,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,DHZMKRXOCYABNA-UHFFFAOYSA-N,-5.789,451.67996,-44.9352,779.74616,8.2432,-3990.48613,-0.27126,-0.22719,-3990.53078,-0.25676,-0.21016,5927.153072957,-1438.60963,-0.21932,-0.18054
26512,26695,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,DIXXICXPSVEIQI-UHFFFAOYSA-N,-4.161,435.5137,-50.87642,732.24183,7.85334,-3367.09641,-0.27287,-0.22949,-3367.1473,-0.25669,-0.20905,4744.693687952,-1205.28061,-0.15711,-0.12449
26513,26696,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,DJJIDGVLKSOCTG-UHFFFAOYSA-N,-4.998,288.32175,-44.34894,515.84202,6.0774,-1249.24558,-0.20023,-0.16046,-1249.29099,-0.20448,-0.17017,2011.925844425,-1174.07143,-0.19715,-0.15784
26514,26697,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,DKSFJKYDLAYZMS-UHFFFAOYSA-N,-1.656,391.42991,-41.10734,676.80237,7.39836,-2743.68601,-0.2423,-0.20179,-2743.72557,-0.24115,-0.19537,3615.049275547,-1250.21994,-0.21438,-0.17662
26515,26698,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,DKXRQPCMQCQYSH-UHFFFAOYSA-N,-4.542,401.6586,-48.54186,688.73627,7.4963,-2743.68059,-0.24604,-0.20963,-2743.72884,-0.23952,-0.19868,3628.126431983,-1324.39596,-0.19505,-0.15619
26516,26699,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,DLPVFIVJENDIJD-UHFFFAOYSA-N,-1.655,409.91583,-79.1981,699.81017,7.58718,-2003.76381,-0.22806,-0.19124,-2003.83771,-0.23684,-0.19608,3911.915138613,-3367.10285,-0.25683,-0.22203
26517,26700,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,DMBWZTMGTSLWDS-UHFFFAOYSA-N,-1.0,298.47053,-21.94228,533.04269,6.21856,-1369.18555,-0.21903,-0.18075,-1369.20422,-0.23024,-0.18513,1996.778128766,-1174.07084,-0.19631,-0.15695
26518,26701,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,DMIXMKWZKXLZSS-UHFFFAOYSA-N,-4.844,339.28559,-50.95143,600.09834,6.76887,-1438.60351,-0.21766,-0.17971,-1438.65065,-0.23083,-0.18756,2445.250009246,-1023.7575,-0.20314,-0.16295
26519,26702,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,DMXWRLHLYGTNNY-UHFFFAOYSA-N,-5.905,273.46836,-29.55494,498.66257,5.93641,-928.74738,-0.19722,-0.15448,-928.77687,-0.21245,-0.17057,1455.057835171,-1149.97572,-0.17374,-0.1331
26520,26703,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,DNCVPPPYBVOQCZ-UHFFFAOYSA-N,-5.791,294.43549,-43.68669,528.68918,6.18283,-1039.35701,-0.1829,-0.1407,-1039.40676,-0.20019,-0.1597,1703.971276552,-1270.04233,-0.21564,-0.17893
26521,26704,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,DNDZSESNKJSUAX-UHFFFAOYSA-N,-4.997,285.01607,-37.74658,509.40688,6.02459,-1174.08537,-0.20732,-0.16392,-1174.12307,-0.21217,-0.17118,1875.031459351,-2003.7613,-0.22591,-0.18969
26522,26705,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,DNLBKSMGRXHCGE-UHFFFAOYSA-N,-5.932,363.50838,-60.07231,630.08505,7.01497,-1626.98983,-0.21878,-0.18096,-1627.04572,-0.23155,-0.18895,2968.264487625,-1438.60936,-0.21941,-0.18102
26523,26706,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,DONJJUQUSOOHTH-UHFFFAOYSA-N,-3.852,428.75435,-46.53356,719.81511,7.75136,-3367.09065,-0.25236,-0.21882,-3367.13697,-0.2451,-0.20564,4755.288479748,-1170.88596,-0.21229,-0.17377
26524,26707,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,DPAJVSBHVYLCPJ-UHFFFAOYSA-N,-3.661,352.40975,-38.14001,620.38288,6.93534,-2120.26601,-0.23476,-0.19919,-2120.30254,-0.23774,-0.19633,2836.831749691,-928.7428,-0.19551,-0.15522
26525,26708,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4,DTFLNALDCIDXBM-UHFFFAOYSA-N,-5.441,369.54314,-59.88194,640.2405,7.09831,-1627.00751,-0.2237,-0.18835,-1627.06168,-0.2329,-0.19284,2876.800494378,-1205.27473,-0.16506,-0.12939
26526,26709,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,DUKMKNWOWKCJJK-UHFFFAOYSA-N,-1.325,274.19546,-32.58192,500.14001,5.94853,-1023.75703,-0.20276,-0.16159,-1023.78874,-0.21413,-0.1736,1583.721643033,-3367.08763,-0.25181,-0.21632
26527,26710,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,DVFRFIAHZHOWCG-UHFFFAOYSA-N,-3.768,278.95321,-21.98847,506.42303,6.0001,-1071.73308,-0.20839,-0.17142,-1071.75233,-0.22436,-0.1809,1578.125248024,-1023.74762,-0.19694,-0.15865
26528,26711,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,DWFGYYLODDGBQI-UHFFFAOYSA-N,-4.006,343.58274,-50.03244,604.21888,6.80269,-1438.61638,-0.22053,-0.18265,-1438.66138,-0.23191,-0.18872,2419.679535773,-2003.76789,-0.22788,-0.18962
26529,26712,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,DXNDDZLNYBEJQA-UHFFFAOYSA-N,-3.768,293.21008,-43.32523,524.16023,6.14566,-1039.36311,-0.17731,-0.13923,-1039.41159,-0.18951,-0.15771,1718.130860828,-3990.49675,-0.25715,-0.21859
26530,26713,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,DXVUTOIFYPSYAQ-UHFFFAOYSA-N,-3.925,291.97561,-22.28214,526.57875,6.16551,-1270.04013,-0.21575,-0.17776,-1270.05899,-0.22821,-0.18352,1844.056359239,-1438.60544,-0.21868,-0.18118
26531,26714,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,DYOGKKOVKYJMII-UHFFFAOYSA-N,-3.549,279.97981,-37.50528,505.31569,5.99101,-1098.92159,-0.20547,-0.16396,-1098.95938,-0.21955,-0.17449,1720.811129504,-1270.04367,-0.21559,-0.1778
26532,26715,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(cc4)C(=O)O,DZDZECDDRZMDPF-UHFFFAOYSA-N,-3.455,450.89157,-45.45731,741.69828,7.93095,-3990.4688,-0.25129,-0.21854,-3990.51509,-0.24352,-0.20578,6211.118885244,-1023.75469,-0.20105,-0.16322
26533,26716,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,DZOUNBYIMRJXLL-UHFFFAOYSA-N,-1.226,338.82724,-50.7761,600.59358,6.77294,-1438.60991,-0.21904,-0.18025,-1438.65642,-0.23281,-0.18796,2444.438833362,-1250.21029,-0.21247,-0.172
26534,26717,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,FAGLMJZPYAOWFT-UHFFFAOYSA-N,-4.887,310.00593,-56.76204,554.61089,6.39557,-1149.96363,-0.16959,-0.13304,-1150.0282,-0.181,-0.15611,1973.877579032,-1170.89258,-0.21208,-0.17528
26535,26718,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,FCGAQZVRORVFQG-UHFFFAOYSA-N,-3.726,432.81363,-88.65578,729.71527,7.83261,-2192.15236,-0.2285,-0.19419,-2192.23512,-0.23694,-0.19831,4516.678914469,-1170.89743,-0.21237,-0.17591
26536,26719,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,FDFSVIMNTINUBK-UHFFFAOYSA-N,-3.757,302.19824,-44.92396,533.5849,6.22301,-1094.67065,-0.1651,-0.13295,-1094.7232,-0.17727,-0.15005,1870.637187744,-1438.61473,-0.22036,-0.18121
26537,26720,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,FETDSBVHNRIPGZ-UHFFFAOYSA-N,-1.577,423.65336,-42.36512,699.64846,7.58586,-3367.0958,-0.26055,-0.22426,-3367.13752,-0.24533,-0.20589,4837.433318335,-3367.09011,-0.24657,-0.20795
26538,26721,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,FFIAYNYGIBXYQS-UHFFFAOYSA-N,-5.473,415.53288,-42.41707,701.44545,7.6006,-3367.07887,-0.25364,-0.21359,-3367.12065,-0.2482,-0.20269,4858.262400658,-1438.59865,-0.21686,-0.17729
26539,26722,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,FFTHTTKANKHQLL-UHFFFAOYSA-N,-5.787,302.14209,-50.87388,539.34301,6.27027,-1094.66876,-0.16954,-0.13111,-1094.73012,-0.1846,-0.14883,1851.839525126,-1815.38261,-0.22516,-0.18576
26540,26723,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,FIGVGMMVWLADCR-UHFFFAOYSA-N,-3.481,282.28292,-42.53765,510.70832,6.03527,-1098.90898,-0.19627,-0.15674,-1098.95342,-0.20318,-0.17006,1699.348061042,-1094.66554,-0.18072,-0.13881
26541,26724,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,FIYVONNPYSXZBY-UHFFFAOYSA-N,-5.788,283.35898,-34.05738,509.93978,6.02896,-984.05782,-0.18933,-0.14768,-984.0944,-0.19982,-0.16376,1592.660498383,-3367.07638,-0.24476,-0.20769
26542,26725,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,FKQSLWPWRQWBPT-UHFFFAOYSA-N,-3.559,347.9191,-32.46762,600.93191,6.77571,-2120.2713,-0.24177,-0.2064,-2120.30137,-0.23681,-0.1977,2908.100320908,-1061.82289,-0.20947,-0.16928
26543,26726,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,FMBMBGCOGFCSGL-UHFFFAOYSA-N,-3.895,410.39873,-78.80451,700.9529,7.59656,-2003.76635,-0.22681,-0.1893,-2003.83918,-0.23564,-0.19427,3942.047133652,-1174.07632,-0.20106,-0.16054
26544,26727,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,FMFGVGMRFBNSBC-UHFFFAOYSA-N,-3.461,315.25884,-41.30651,565.28067,6.48313,-1250.21401,-0.21429,-0.17513,-1250.25206,-0.22941,-0.18466,2038.980338713,-1094.66601,-0.1677,-0.13318
26545,26728,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,FOEIKRAESGBRFT-UHFFFAOYSA-N,-3.483,293.19467,-55.38622,529.17301,6.1868,-1324.39696,-0.19981,-0.1538,-1324.45784,-0.20966,-0.16819,2157.508198885,-1815.38562,-0.22595,-0.1891
26546,26729,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,FOOVIVUYXYIASZ-UHFFFAOYSA-N,-3.916,292.21539,-39.94612,521.74873,6.12587,-1039.36095,-0.17924,-0.14162,-1039.40574,-0.18782,-0.1586,1722.474079964,-2743.68593,-0.2601,-0.22267
26547,26730,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,FRLYYRABOLUYEZ-UHFFFAOYSA-N,-5.805,307.77994,-54.68931,549.42828,6.35303,-1149.97185,-0.16941,-0.13169,-1150.0351,-0.18029,-0.15275,1992.636169536,-3990.48557,-0.27151,-0.22723
26548,26731,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,FSJYVRQENGAAFL-UHFFFAOYSA-N,-0.98,292.01521,-22.06695,522.91366,6.13543,-1270.03638,-0.21489,-0.17779,-1270.05575,-0.2284,-0.1841,1861.469444266,-3367.09645,-0.27293,-0.22952
26549,26732,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FTTOGTRHEPUIAV-UHFFFAOYSA-N,-1.336,285.56378,-36.28538,514.43856,6.06588,-984.05083,-0.18637,-0.14708,-984.09107,-0.19917,-0.16442,1574.054999973,-1249.24546,-0.20024,-0.16046
26550,26733,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,FVWUEEVKUMNECU-UHFFFAOYSA-N,-3.63,458.46269,-44.84086,768.54706,8.15129,-3990.50328,-0.26057,-0.22471,-3990.54765,-0.24778,-0.20767,5956.72779807,-2743.68585,-0.24231,-0.20179
26551,26734,Nc1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,FWLUJXCJPBDPDY-UHFFFAOYSA-N,-4.818,304.46402,-20.65906,545.90265,6.3241,-1468.331,-0.22335,-0.18447,-1468.34721,-0.23154,-0.18648,2129.741962651,-2743.68032,-0.24604,-0.20963
26552,26735,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,FWVIOMQZLMBJJH-UHFFFAOYSA-N,-4.146,287.07686,-44.4447,516.77421,6.08505,-1174.06868,-0.19546,-0.15591,-1174.11567,-0.20273,-0.16938,1841.671982196,-2003.76397,-0.22804,-0.19126
26553,26736,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,FXCYLSMLTQEPJA-UHFFFAOYSA-N,-4.622,408.85743,-75.48345,691.58028,7.51964,-2003.77826,-0.2368,-0.20274,-2003.84841,-0.23985,-0.2009,3956.470283503,-1369.18536,-0.21898,-0.18076
26554,26737,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,FXEJOIYMQKMLBL-UHFFFAOYSA-N,-2.657,283.13827,-45.05074,513.74783,6.06021,-1174.08379,-0.20552,-0.16085,-1174.13006,-0.21408,-0.17249,1853.679541446,-1438.60361,-0.21772,-0.17974
26555,26738,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,FXGOZAOCUUXCFO-UHFFFAOYSA-N,-1.319,285.12081,-22.69773,518.45896,6.09887,-1170.89106,-0.21234,-0.17462,-1170.91033,-0.22638,-0.18188,1697.531980448,-928.74724,-0.19719,-0.15449
26556,26739,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,FYZAGGFZXZHVKL-UHFFFAOYSA-N,-3.054,275.64302,-31.21853,503.99366,5.98016,-928.74004,-0.19471,-0.15385,-928.77277,-0.20581,-0.17176,1438.005656194,-1039.35711,-0.18321,-0.14078
26557,26740,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)O,FZDRCBDNOBIKGX-UHFFFAOYSA-N,-4.089,365.01156,-60.77395,627.47702,6.99356,-1626.99178,-0.21805,-0.18195,-1627.04891,-0.23053,-0.18928,2931.434046022,-1174.08536,-0.20734,-0.16394
26558,26741,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FZWGPTRXSATEOR-UHFFFAOYSA-N,-0.995,308.87089,-53.195,545.41159,6.32007,-1149.97705,-0.16357,-0.12963,-1150.03907,-0.17605,-0.14953,2006.608257978,-1626.98996,-0.21874,-0.18093
26559,26742,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,GAOJTWAQGIVCHM-UHFFFAOYSA-N,-3.849,315.61237,-41.54323,558.02773,6.42361,-1250.21196,-0.21273,-0.17349,-1250.24995,-0.22717,-0.1829,2081.183738439,-3367.0908,-0.25243,-0.21885
26560,26743,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,GCNYAZSPLYKZIY-UHFFFAOYSA-N,-3.454,284.32529,-42.86073,514.66166,6.06771,-1174.07008,-0.19654,-0.15435,-1174.11644,-0.20944,-0.16954,1874.331799265,-2120.26589,-0.23472,-0.19917
26561,26744,Fc1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,GDCXQAREHPUKDK-UHFFFAOYSA-N,-5.604,310.55466,-20.59882,550.98153,6.36578,-1567.47884,-0.22541,-0.18722,-1567.49545,-0.23386,-0.18842,2304.605728966,-1627.00764,-0.22379,-0.18842
26562,26745,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,GECBKIIGFQVHML-UHFFFAOYSA-N,-4.881,290.0643,-45.32401,518.95057,6.10291,-1249.23933,-0.20113,-0.15935,-1249.28678,-0.20714,-0.16989,1999.684102662,-1023.75677,-0.20284,-0.16164
26563,26746,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,GEQXMCFKKJCTTG-UHFFFAOYSA-N,-3.9,292.33418,-21.78139,527.33542,6.17172,-1270.03808,-0.21664,-0.17878,-1270.05628,-0.22779,-0.18385,1830.697002398,-1071.73293,-0.2084,-0.17145
26564,26747,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,GFDCFTMECFQDSC-UHFFFAOYSA-N,-0.975,272.52331,-22.41242,499.02336,5.93937,-972.58796,-0.20521,-0.16838,-972.60753,-0.22258,-0.17936,1436.237015409,-1438.61648,-0.22065,-0.18269
26565,26748,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,GGEOHGCMRMLZHF-UHFFFAOYSA-N,-1.323,311.039,-54.95274,552.96827,6.38208,-1149.97219,-0.16858,-0.13017,-1150.03635,-0.18183,-0.1524,1987.317774801,-1039.36316,-0.17733,-0.13925
26566,26749,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,GJIJSOZVIMVAQG-UHFFFAOYSA-N,-3.869,281.83012,-39.92441,509.47071,6.02511,-1098.91384,-0.1981,-0.15998,-1098.95533,-0.21709,-0.17213,1705.63652388,-1270.04008,-0.21573,-0.17779
26567,26750,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,GJPZQXGPTUXZCG-UHFFFAOYSA-N,-3.633,290.36339,-49.29767,522.19022,6.1295,-1249.2382,-0.20052,-0.15755,-1249.29009,-0.20598,-0.16929,1991.69204704,-1098.92162,-0.20552,-0.16395
26568,26751,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,GKHDJUSRTJQHJN-UHFFFAOYSA-N,-3.903,443.96686,-53.62232,745.32853,7.96074,-3367.09413,-0.26257,-0.22709,-3367.14911,-0.24624,-0.20709,4666.974706477,-3990.46859,-0.25138,-0.21857
26569,26752,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,GKUWYWKHQYHRFQ-UHFFFAOYSA-N,-4.93,312.47631,-32.66015,560.87328,6.44696,-1496.84771,-0.21664,-0.17641,-1496.87881,-0.22923,-0.18279,1972.32803932,-1438.60997,-0.21901,-0.18024
26570,26753,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,GLNOZRIBTQIZAP-UHFFFAOYSA-N,-4.604,304.64089,-22.18587,541.45832,6.28762,-1468.33623,-0.22266,-0.18257,-1468.35484,-0.23195,-0.1857,2148.96730706,-1149.96352,-0.16958,-0.13307
26571,26754,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,GMCYBKPZAKKWJA-UHFFFAOYSA-N,-4.947,298.1845,-22.58076,531.50599,6.20595,-1369.18872,-0.21782,-0.1807,-1369.2086,-0.2302,-0.18539,2007.664399517,-2192.15252,-0.22851,-0.1942
26572,26755,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,GMWCDPZLSBFDIJ-UHFFFAOYSA-N,-3.629,288.70998,-42.3717,513.70315,6.05984,-1249.25145,-0.20588,-0.16305,-1249.29408,-0.20949,-0.16954,2025.078203454,-1094.6705,-0.16501,-0.13286
26573,26756,O=C(O)c1c(C(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,GNYWBWNXWFAFIZ-UHFFFAOYSA-N,-3.693,294.44248,-41.36495,528.31108,6.17973,-1039.35297,-0.17812,-0.14304,-1039.39879,-0.18538,-0.16181,1703.522397448,-3367.09579,-0.26058,-0.22431
26574,26757,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,GQXPEZLMNBYNHG-UHFFFAOYSA-N,-4.55,298.38917,-55.64666,531.02248,6.20198,-1399.56006,-0.1976,-0.15408,-1399.62075,-0.20419,-0.1653,2321.592588112,-3367.07901,-0.25356,-0.21349
26575,26758,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,GRKBIMYAQBBWAF-UHFFFAOYSA-N,-3.606,292.04607,-22.53513,526.76735,6.16706,-1270.03925,-0.21622,-0.17702,-1270.05824,-0.22832,-0.18294,1843.087383716,-1094.66873,-0.16954,-0.1312
26576,26759,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,GTOLYAGZZHQWNM-UHFFFAOYSA-N,-2.989,315.8209,-40.45867,565.14756,6.48204,-1250.21676,-0.21399,-0.17374,-1250.2534,-0.22941,-0.1838,2052.082735001,-1098.90902,-0.19626,-0.15674
26577,26760,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(O)c4O,GVVGPOJNSLGUGY-UHFFFAOYSA-N,-3.816,468.29084,-53.13845,791.1195,8.33654,-3990.50498,-0.2711,-0.23128,-3990.55773,-0.2564,-0.2118,5872.927583893,-984.05777,-0.1895,-0.14781
26578,26761,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,GVYRNXOVSNLNNO-UHFFFAOYSA-N,-3.858,284.91874,-46.48167,516.86942,6.08583,-1174.07373,-0.19752,-0.15666,-1174.12214,-0.20415,-0.17059,1839.324241892,-2120.27106,-0.24179,-0.20639
26579,26762,O=C(O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,GWUYIMYJATXXKL-UHFFFAOYSA-N,-3.996,284.80951,-39.20475,511.63373,6.04286,-1174.07939,-0.20259,-0.16122,-1174.11943,-0.20641,-0.1718,1863.188658572,-2003.76652,-0.22683,-0.18932
26580,26763,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,GXKKFPYCCVMICG-UHFFFAOYSA-N,-5.111,276.89157,-40.7495,506.52352,6.00092,-1023.74701,-0.19492,-0.15714,-1023.78954,-0.21431,-0.17331,1556.147581446,-1250.21408,-0.21445,-0.17527
26581,26764,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4,GYSFLDZRMZEWPJ-UHFFFAOYSA-N,-4.822,293.47683,-49.70096,524.62769,6.1495,-1324.40567,-0.20225,-0.15913,-1324.45773,-0.2058,-0.16882,2155.250214302,-1324.39692,-0.19974,-0.15379
26582,26765,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,GYTXZRDNIDYDAI-UHFFFAOYSA-N,-5.441,525.85492,-54.92131,865.26835,8.94506,-5237.28848,-0.2759,-0.2439,-5237.34548,-0.25737,-0.22073,8638.915011362,-1039.36104,-0.17923,-0.14157
26583,26766,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,HDBZBFAFGKFLCS-UHFFFAOYSA-N,-3.395,344.49901,-30.12512,604.46115,6.80468,-2120.27216,-0.22942,-0.19193,-2120.29961,-0.23438,-0.19119,2846.088595253,-1149.9718,-0.16939,-0.13161
26584,26767,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4F,HEXJHQGZRUUFFP-UHFFFAOYSA-N,-4.956,315.70793,-40.7183,564.47902,6.47655,-1250.21774,-0.21462,-0.17455,-1250.2546,-0.22926,-0.18349,2032.451007706,-1270.03636,-0.21503,-0.17785
26585,26768,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(cc4)C(=O)O,HFOWTZLPNCQYJH-UHFFFAOYSA-N,-3.439,436.80735,-47.62807,755.42385,8.04359,-3367.09677,-0.27202,-0.23339,-3367.14471,-0.25325,-0.21116,4771.664909423,-984.05073,-0.18642,-0.1471
26586,26769,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,HFWVYGHWLLGMLT-UHFFFAOYSA-N,-0.982,289.78344,-45.19911,519.63319,6.10851,-1249.2338,-0.19793,-0.15553,-1249.28258,-0.2048,-0.16813,2022.244216218,-3990.50298,-0.26062,-0.22467
26587,26770,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,HHWZGAYDZXHZPP-UHFFFAOYSA-N,-3.552,283.52496,-47.21377,515.22034,6.0723,-1174.08439,-0.20527,-0.16155,-1174.13361,-0.223,-0.17457,1849.480847458,-1468.33078,-0.22339,-0.1846
26588,26771,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,HIGIBAAJIIWQEU-UHFFFAOYSA-N,-3.456,302.22562,-52.56587,543.68737,6.30592,-1094.66432,-0.17866,-0.1347,-1094.72366,-0.18887,-0.15905,1831.854146855,-1174.06841,-0.19549,-0.15596
26589,26772,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,HIILQJSZYHRLIX-UHFFFAOYSA-N,-0.975,308.8347,-56.70331,551.27439,6.36818,-1149.9756,-0.17411,-0.13051,-1150.0411,-0.18583,-0.15372,1989.375669254,-2003.77834,-0.23681,-0.20274
26590,26773,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,HKFDJTDMZQAXRZ-UHFFFAOYSA-N,-4.154,305.37053,-48.4306,540.95938,6.28353,-1094.66178,-0.15961,-0.13204,-1094.716,-0.17295,-0.1526,1843.979248089,-1174.0833,-0.20561,-0.16102
26591,26774,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,HKGOPHWIRWOYMX-UHFFFAOYSA-N,-4.921,290.08261,-43.35388,522.17933,6.12941,-1039.36602,-0.18459,-0.13984,-1039.41447,-0.19538,-0.15806,1721.40147126,-1170.89078,-0.21233,-0.17466
26592,26775,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HLUVNCIZMLKCSJ-UHFFFAOYSA-N,-3.438,321.15948,-55.49527,563.947,6.47218,-1205.26852,-0.16846,-0.1321,-1205.33141,-0.18047,-0.15237,2133.854096421,-928.73989,-0.19481,-0.15391
26593,26776,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,HOWVPAOJIMCFSJ-UHFFFAOYSA-N,-3.841,292.08224,-22.29693,522.88227,6.13518,-1270.03558,-0.2155,-0.17706,-1270.05508,-0.22875,-0.18341,1860.787371911,-1626.99189,-0.21813,-0.18201
26594,26777,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,HQAZATIBMKIETK-UHFFFAOYSA-N,-5.403,457.62655,-44.588,750.67481,8.00462,-3990.49986,-0.25867,-0.22553,-3990.54432,-0.24455,-0.20662,5951.584647976,-1149.97689,-0.16355,-0.1298
26595,26778,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HQXFZBHRUMNYHZ-UHFFFAOYSA-N,-0.992,304.21274,-21.33409,540.39056,6.27886,-1468.33006,-0.22185,-0.18347,-1468.34801,-0.23228,-0.18656,2158.805838309,-1250.21204,-0.21275,-0.17352
26596,26779,Nc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,HRDVDAXEDGSDAQ-UHFFFAOYSA-N,-4.363,430.42282,-88.94213,729.88152,7.83397,-2192.14823,-0.22998,-0.19241,-2192.23141,-0.23878,-0.19729,4487.473387807,-1174.07005,-0.19652,-0.15434
26597,26780,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,HWQHQVWTHNGTBM-UHFFFAOYSA-N,-4.035,278.04271,-34.00428,500.33441,5.95013,-1098.92848,-0.21045,-0.16532,-1098.9612,-0.21578,-0.17356,1736.983420622,-1567.47877,-0.22537,-0.18722
26598,26781,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,HXUNBLSBRBWQSA-UHFFFAOYSA-N,-5.618,276.33195,-27.69225,496.27789,5.91684,-1023.75896,-0.20677,-0.1661,-1023.78518,-0.21384,-0.17371,1592.891182384,-1249.23925,-0.20124,-0.15939
26599,26782,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,HXZWBYQEUSDQRE-UHFFFAOYSA-N,-5.687,285.28655,-48.79584,518.7859,6.10156,-1174.07455,-0.19915,-0.15746,-1174.12618,-0.21034,-0.17266,1834.981449705,-1270.03806,-0.2166,-0.17879
26600,26783,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4,HZJHCNJNJUEAGS-UHFFFAOYSA-N,-4.295,414.68242,-40.6976,700.65685,7.59413,-3367.08595,-0.24626,-0.20721,-3367.12513,-0.24313,-0.19761,4752.482173951,-972.588,-0.20518,-0.16839
26601,26784,Oc1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,HZNCHRHPFCVVED-UHFFFAOYSA-N,-3.247,362.74758,-60.73663,630.79763,7.02081,-1626.99282,-0.22133,-0.18222,-1627.05003,-0.23482,-0.1898,2935.544170841,-1149.972,-0.16863,-0.13021
26602,26785,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,HZNFGJMCQGODCY-UHFFFAOYSA-N,-0.988,365.35438,-60.0948,642.67138,7.11826,-1626.99868,-0.22263,-0.18479,-1627.05381,-0.23419,-0.19107,2849.458214817,-1098.9139,-0.19793,-0.15991
26603,26786,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,HZQKGEPWEZCRFY-UHFFFAOYSA-N,-5.982,293.43292,-46.82724,530.27072,6.19581,-1039.36213,-0.18248,-0.13724,-1039.41549,-0.20172,-0.16031,1700.003377046,-1249.23793,-0.20055,-0.15758
26604,26787,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4,IAAYNNLCJBBRIK-UHFFFAOYSA-N,-4.875,490.46553,-47.27797,790.50214,8.33147,-4613.89193,-0.26603,-0.2342,-4613.93907,-0.25265,-0.21685,7185.073975243,-3367.09409,-0.26255,-0.22709
26605,26788,c1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,IABAFNOPQPESHC-UHFFFAOYSA-N,-4.931,338.73567,-50.99399,600.49951,6.77216,-1438.61099,-0.2195,-0.18175,-1438.65764,-0.23285,-0.18919,2440.912403264,-1496.84751,-0.21668,-0.17642
26606,26789,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,ICNLCCZMLGHRMH-UHFFFAOYSA-N,-4.404,278.20946,-22.52444,506.48471,6.0006,-1071.73426,-0.20831,-0.17032,-1071.75372,-0.22465,-0.17994,1576.82623058,-1468.33599,-0.22265,-0.18261
26607,26790,c1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,ICNUPKRPITYUPK-UHFFFAOYSA-N,-4.362,367.41996,-60.3443,634.27021,7.04931,-1626.99947,-0.22239,-0.18468,-1627.05544,-0.23342,-0.19058,2904.216886174,-1369.18851,-0.2178,-0.18073
26608,26791,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,IGXGJFBFWAAZEN-UHFFFAOYSA-N,-4.698,291.64531,-21.67435,525.31713,6.15516,-1270.03454,-0.21608,-0.17787,-1270.05291,-0.22851,-0.1836,1850.806681435,-1249.25104,-0.20593,-0.16313
26609,26792,c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,IHTJIUOAVFSEDK-UHFFFAOYSA-N,-2.611,432.98046,-88.57001,728.02099,7.8187,-2192.14952,-0.23003,-0.19381,-2192.23241,-0.23736,-0.19759,4497.153091256,-1039.35304,-0.17811,-0.14304
26610,26793,Fc1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,IJQLUXUNSFVVGW-UHFFFAOYSA-N,-5.606,385.88255,-70.30996,666.68569,7.31534,-1815.38434,-0.22368,-0.18814,-1815.44982,-0.23567,-0.19442,3418.076472551,-1399.55984,-0.19765,-0.15401
26611,26794,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,IJXFKUWIWWXTTO-UHFFFAOYSA-N,-3.595,276.63378,-34.14647,501.3302,5.9583,-1023.75196,-0.20137,-0.1609,-1023.78599,-0.20996,-0.17276,1574.391168197,-1270.03924,-0.21622,-0.17707
26612,26795,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,IKITWQSFTRBPER-UHFFFAOYSA-N,-4.074,272.27861,-30.87942,495.40946,5.90971,-1023.76605,-0.21041,-0.1667,-1023.79496,-0.22529,-0.17692,1593.81576175,-1250.21684,-0.21393,-0.17378
26613,26796,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,IKZZUMSIBYVKNY-UHFFFAOYSA-N,-4.522,310.98503,-54.4659,553.04418,6.38271,-1149.97236,-0.17567,-0.13254,-1150.03477,-0.18856,-0.1546,1990.507393005,-3990.50484,-0.27111,-0.23128
26614,26797,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,IMCOMFVNPPVMSM-UHFFFAOYSA-N,-3.844,285.21783,-43.4035,513.67786,6.05964,-1174.07778,-0.19639,-0.1585,-1174.12246,-0.20251,-0.16948,1853.355391051,-1174.07344,-0.19756,-0.15668
26615,26798,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,IMRRYBMMMYNENB-UHFFFAOYSA-N,-3.909,287.12072,-50.30747,521.96808,6.12767,-1174.0644,-0.19307,-0.15342,-1174.11841,-0.2035,-0.17068,1819.974076873,-1174.07927,-0.20259,-0.16127
26616,26799,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,INSHNUBTDUIUAF-UHFFFAOYSA-N,-3.422,285.56611,-39.59232,520.7549,6.11772,-984.04181,-0.17791,-0.14312,-984.08606,-0.1863,-0.16217,1554.903665484,-1023.74676,-0.19493,-0.15717
26617,26800,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,INWLAHOVPNVYCX-UHFFFAOYSA-N,-1.326,284.8086,-23.38112,513.76888,6.06038,-1170.88953,-0.21083,-0.17391,-1170.91073,-0.22697,-0.1821,1723.245847023,-1324.40509,-0.20232,-0.15915
26618,26801,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,IONNBLULGQQFRV-UHFFFAOYSA-N,-3.876,390.5699,-69.56875,667.54746,7.32241,-1815.39038,-0.22555,-0.19106,-1815.45461,-0.2345,-0.19534,3401.041933654,-2120.27203,-0.22943,-0.19193
26619,26802,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,IQCHRUGFTMJEJR-UHFFFAOYSA-N,-4.322,291.63414,-31.80265,528.95711,6.18503,-1061.82931,-0.20797,-0.17271,-1061.85747,-0.2244,-0.18284,1644.926459555,-1250.21781,-0.21462,-0.17458
26620,26803,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,IQJTUPUTSFOZEX-UHFFFAOYSA-N,-4.648,345.73633,-35.34858,604.33521,6.80364,-2120.27303,-0.24807,-0.20515,-2120.30626,-0.24576,-0.19767,2851.944297248,-3367.09673,-0.27197,-0.2333
26621,26804,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,IRUHGMNFAIRJPI-UHFFFAOYSA-N,-5.887,277.89131,-23.25794,505.7513,5.99459,-1071.73935,-0.20763,-0.17051,-1071.76023,-0.22511,-0.18029,1582.995662291,-1249.23376,-0.19796,-0.15566
26622,26805,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,IUNJQFDJGAYPDJ-UHFFFAOYSA-N,-2.721,285.54198,-40.87042,510.48125,6.0334,-1174.08222,-0.19868,-0.16102,-1174.12379,-0.20348,-0.16944,1865.308620746,-1174.08423,-0.20525,-0.16155
26623,26806,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,IWEXCIXFEWEYBY-UHFFFAOYSA-N,-3.89,384.62444,-37.4655,663.23924,7.28705,-2743.6908,-0.24971,-0.20966,-2743.72582,-0.2453,-0.19996,3714.238659163,-1094.66422,-0.17863,-0.13477
26624,26807,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,IZAOSASHFLTMIV-UHFFFAOYSA-N,-5.811,279.65659,-35.3235,505.18612,5.98995,-1098.92118,-0.20427,-0.16281,-1098.95626,-0.21676,-0.17261,1729.82701594,-1149.97525,-0.17418,-0.13048
26625,26808,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,IZJWJHGFQXRVEV-UHFFFAOYSA-N,-4.75,312.13639,-50.72274,550.02205,6.35791,-1149.96734,-0.17558,-0.13522,-1150.02491,-0.18564,-0.15414,1992.910883017,-1094.66165,-0.15969,-0.13216
26626,26809,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,JAIJMSLSQOSQEO-UHFFFAOYSA-N,-4.643,291.63669,-22.44834,529.19075,6.18695,-1270.0503,-0.21551,-0.17901,-1270.06922,-0.22837,-0.18433,1836.218427401,-1039.3661,-0.18475,-0.13997
26627,26810,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,JAJMQDBVEIEQNA-UHFFFAOYSA-N,-1.319,483.85953,-50.21983,808.39599,8.47832,-4613.87946,-0.26591,-0.22858,-4613.93054,-0.25602,-0.21224,7300.160581296,-1205.26873,-0.16849,-0.13216
26628,26811,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,JBKDWSTWARJKOM-UHFFFAOYSA-N,-4.125,525.89035,-53.5627,846.97917,8.79497,-5237.29429,-0.27929,-0.2423,-5237.34868,-0.26124,-0.22079,8637.521724143,-1270.03558,-0.2155,-0.17708
26629,26812,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,JCHFXHAERVRLJO-UHFFFAOYSA-N,-3.039,389.365,-69.22193,666.17482,7.31115,-1815.37999,-0.22304,-0.18563,-1815.44415,-0.23313,-0.19144,3450.402016706,-3990.49946,-0.25853,-0.2254
26630,26813,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,JECQBNVNNUCWRH-UHFFFAOYSA-N,-1.027,412.14025,-78.97181,700.2296,7.59063,-2003.76955,-0.22784,-0.19223,-2003.84263,-0.23565,-0.19631,3949.596114877,-1468.32987,-0.22186,-0.18354
26631,26814,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,JEDQOQXTCKUPLO-UHFFFAOYSA-N,-3.902,291.66772,-22.97189,524.63533,6.14956,-1270.04487,-0.21481,-0.1782,-1270.06507,-0.22847,-0.18402,1851.692016638,-2192.14837,-0.22957,-0.19215
26632,26815,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,JGFNGXYGTASDTM-UHFFFAOYSA-N,-5.889,285.29109,-44.27867,514.38343,6.06543,-1174.07816,-0.20221,-0.15905,-1174.12379,-0.2089,-0.17015,1854.375499889,-1098.92849,-0.21049,-0.16533
26633,26816,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,JHNIJSLJDQRRMX-UHFFFAOYSA-N,-4.225,299.29082,-21.0947,538.14298,6.26042,-1369.18745,-0.22115,-0.18154,-1369.20478,-0.23076,-0.18516,1980.717320967,-1023.75877,-0.20659,-0.16601
26634,26817,O=C(O)c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,JHPVJJXPMFCVOS-UHFFFAOYSA-N,-3.9,411.40934,-79.18249,696.60232,7.56086,-2003.76727,-0.2284,-0.19183,-2003.84101,-0.23597,-0.19546,3905.883399343,-1174.07439,-0.19914,-0.15751
26635,26818,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,JLHSZPXHWOMWRY-UHFFFAOYSA-N,-5.792,282.74105,-41.02033,510.72937,6.03544,-1174.08322,-0.20594,-0.16147,-1174.12479,-0.21016,-0.17321,1862.495662884,-3367.08594,-0.24636,-0.20725
26636,26819,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,JLTLFBBTCWTTOP-UHFFFAOYSA-N,-5.587,303.28589,-43.21211,535.93349,6.24228,-1094.66109,-0.17541,-0.14031,-1094.70914,-0.18454,-0.1578,1857.646748181,-1626.99287,-0.22116,-0.18211
26637,26820,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,JNPKRTWAUIMBFQ-UHFFFAOYSA-N,-4.055,454.875,-44.59429,749.75808,7.9971,-3990.48781,-0.25272,-0.21606,-3990.53208,-0.24304,-0.202,5927.736347145,-1626.99879,-0.22273,-0.18482
26638,26821,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,JOVRTLIXYSJRTB-UHFFFAOYSA-N,-1.306,295.43895,-45.68529,530.33491,6.19634,-1039.35606,-0.17629,-0.13856,-1039.40867,-0.19031,-0.15805,1698.827408179,-1039.36217,-0.18239,-0.13727
26639,26822,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,JPIOVFRICZBECW-UHFFFAOYSA-N,-3.5,290.62029,-46.08167,518.51493,6.09933,-1249.2428,-0.20096,-0.16024,-1249.29066,-0.20518,-0.1688,2006.316458849,-4613.89181,-0.26611,-0.23425
26640,26823,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,JQABLOMEKDJHNB-UHFFFAOYSA-N,-3.44,309.90286,-53.23236,548.37619,6.3444,-1149.97007,-0.17323,-0.13421,-1150.03112,-0.1828,-0.15396,1994.62303736,-1438.61103,-0.21946,-0.18171
26641,26824,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,JRPOEZKCUQTHFV-UHFFFAOYSA-N,-5.021,307.75045,-26.35466,542.88643,6.29935,-1496.85379,-0.22477,-0.18713,-1496.87812,-0.22971,-0.18722,2065.47746559,-1071.734,-0.20831,-0.17038
26642,26825,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,JSMBWVGDAAWBPW-UHFFFAOYSA-N,-1.328,284.7682,-22.80491,517.45886,6.09067,-1170.89505,-0.21157,-0.17472,-1170.91494,-0.2268,-0.18231,1708.33191053,-1626.99961,-0.22242,-0.18473
26643,26826,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,JTDDSKGSMAMUNO-UHFFFAOYSA-N,-4.436,298.03864,-21.60347,535.44563,6.23828,-1369.18378,-0.22004,-0.18068,-1369.20151,-0.23051,-0.18454,1985.434959146,-1270.03454,-0.21604,-0.17787
26644,26827,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,JTSKIJGMAYBRKF-UHFFFAOYSA-N,-3.901,293.47123,-38.96558,520.19019,6.11308,-1039.36665,-0.17149,-0.13869,-1039.41106,-0.18196,-0.15518,1734.251856735,-2192.14969,-0.23002,-0.19382
26645,26828,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,JVNXCALIJZBUTO-UHFFFAOYSA-N,-4.96,282.25268,-36.43737,511.97719,6.04568,-984.05111,-0.18891,-0.1478,-984.09107,-0.19862,-0.16392,1581.721416417,-1815.3842,-0.22375,-0.18815
26646,26829,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,JVXRTBNGZPHXBR-UHFFFAOYSA-N,-3.44,494.49925,-50.08597,821.19282,8.58335,-4613.89869,-0.27604,-0.24059,-4613.94939,-0.25545,-0.21754,7175.625235994,-1023.75159,-0.20136,-0.16092
26647,26830,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,JXBMJKJRCMLMME-UHFFFAOYSA-N,-1.363,287.92315,-46.7491,519.06258,6.10383,-1249.24159,-0.1978,-0.15822,-1249.28983,-0.20381,-0.17018,1998.470797938,-1023.76588,-0.21042,-0.1667
26648,26831,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JYZXDCFBKMPTQA-UHFFFAOYSA-N,-0.989,287.57945,-47.09192,519.04819,6.10371,-1249.23787,-0.20237,-0.15594,-1249.28841,-0.20953,-0.16935,2022.881317385,-1149.97224,-0.17568,-0.1326
26649,26832,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,JZSBVBQGUKEELG-UHFFFAOYSA-N,-1.249,292.2673,-44.68574,528.32632,6.17985,-1039.35755,-0.18261,-0.14151,-1039.40628,-0.18969,-0.16214,1703.9627864,-1174.0776,-0.19641,-0.15858
26650,26833,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,KAPVWYRQKACMAF-UHFFFAOYSA-N,-3.417,297.99645,-20.99013,536.69043,6.2485,-1369.18256,-0.21893,-0.18178,-1369.19948,-0.22953,-0.18568,1992.257373033,-1174.06433,-0.19308,-0.15341
26651,26834,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,KAZNWEBPUFPRMW-UHFFFAOYSA-N,-1.594,293.1441,-51.05831,526.12921,6.16182,-1324.40013,-0.19696,-0.15662,-1324.45402,-0.20286,-0.16974,2141.65116709,-984.04133,-0.17794,-0.14311
26652,26835,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,KBALKXGAVCWCPN-UHFFFAOYSA-N,-1.579,391.39631,-69.39211,669.73544,7.34037,-1815.38814,-0.22437,-0.18839,-1815.45217,-0.23427,-0.19373,3400.482238553,-1170.88929,-0.21084,-0.17395
26653,26836,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,KBFIAKZBMAMEMD-UHFFFAOYSA-N,-3.052,272.56379,-22.46915,499.3924,5.9424,-972.58676,-0.20555,-0.16771,-972.60631,-0.2229,-0.17876,1435.564776558,-1815.39036,-0.22552,-0.19102
26654,26837,Fc1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,KBLJSPBKLIMWRD-UHFFFAOYSA-N,-5.689,281.56547,-33.42016,504.20479,5.98189,-1098.91894,-0.20377,-0.16425,-1098.95213,-0.21524,-0.17219,1724.170527859,-1061.8292,-0.20795,-0.1727
26655,26838,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,KCBYBXZEPQOTIV-UHFFFAOYSA-N,-3.904,317.53876,-61.42742,559.74993,6.43774,-1205.28199,-0.16941,-0.12705,-1205.35266,-0.1837,-0.14855,2152.767615074,-2120.27292,-0.24818,-0.20525
26656,26839,Nc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,KDYFPYYIZKOWPO-UHFFFAOYSA-N,-4.752,280.1955,-43.95024,510.79339,6.03596,-1098.91646,-0.19959,-0.15965,-1098.96231,-0.22046,-0.17451,1701.565271776,-1071.73905,-0.20759,-0.17049
26657,26840,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,KFBKWERLGPEPFS-UHFFFAOYSA-N,-4.887,302.1488,-48.73502,537.57504,6.25576,-1094.66538,-0.16689,-0.13356,-1094.72076,-0.17899,-0.15386,1850.085751076,-1174.08193,-0.1987,-0.161
26658,26841,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,KFVROEIBOPVOIR-UHFFFAOYSA-N,-3.65,292.35406,-21.5315,528.33886,6.17996,-1270.03629,-0.21719,-0.17816,-1270.05398,-0.2284,-0.18342,1834.008148934,-2743.69064,-0.24983,-0.20978
26659,26842,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,KGDDQLWANWRTJK-UHFFFAOYSA-N,-3.631,280.33879,-38.75311,506.01697,5.99677,-1098.91776,-0.20128,-0.15996,-1098.95662,-0.20735,-0.17113,1716.561330105,-1098.92122,-0.20433,-0.16285
26660,26843,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,KGPLDBCXYTUIIH-UHFFFAOYSA-N,-1.319,354.60617,-37.60329,615.08383,6.89185,-2120.26829,-0.23617,-0.19868,-2120.30502,-0.23516,-0.19264,2786.944784379,-1149.96734,-0.17563,-0.13542
26661,26844,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,KJDUOWSILGGDTD-UHFFFAOYSA-N,-1.65,427.71004,-46.18435,732.7049,7.85714,-3367.08844,-0.25217,-0.21731,-3367.13385,-0.24191,-0.203,4758.978345209,-1270.05026,-0.2156,-0.17909
26662,26845,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,KKBSCYWTXMAFHJ-UHFFFAOYSA-N,-3.725,389.06665,-41.58899,663.40847,7.28844,-2743.67731,-0.23849,-0.19963,-2743.71824,-0.23792,-0.19332,3703.029795766,-4613.87973,-0.26585,-0.22856
26663,26846,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(O)c4O,KKPSWOVTKDAVRB-UHFFFAOYSA-N,-4.357,298.43914,-21.26095,536.75198,6.249,-1369.19034,-0.2196,-0.18238,-1369.20781,-0.23014,-0.18573,1981.136045996,-5237.2944,-0.27935,-0.24239
26664,26847,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,KLCBHTASOQVHDV-UHFFFAOYSA-N,-5.423,297.26531,-21.97205,537.52396,6.25534,-1369.18588,-0.21968,-0.18038,-1369.20373,-0.23048,-0.18423,1983.604049259,-1815.37995,-0.22299,-0.18559
26665,26848,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,KMHQRLOIOZHICV-UHFFFAOYSA-N,-4.053,288.67666,-47.78945,517.47123,6.09077,-1249.24706,-0.20242,-0.15996,-1249.29702,-0.20854,-0.16886,2006.842125535,-2003.76978,-0.22781,-0.1922
26666,26849,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,KNAVLDZNUGTYMB-UHFFFAOYSA-N,-1.01,291.18427,-22.53721,524.60494,6.14931,-1270.03838,-0.21441,-0.17755,-1270.05805,-0.22833,-0.1838,1860.678910934,-1270.04485,-0.21482,-0.17822
26667,26850,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,KNGLIUWJCNRWSU-UHFFFAOYSA-N,-4.925,301.16277,-47.67302,537.04664,6.25142,-1094.66696,-0.17998,-0.13673,-1094.72157,-0.19013,-0.15467,1855.182769315,-1174.07799,-0.20229,-0.15912
26668,26851,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,KQCOESRQMZBDLQ-UHFFFAOYSA-N,-5.912,365.60982,-59.39364,635.21087,7.05703,-1626.99685,-0.2214,-0.1819,-1627.05154,-0.23358,-0.18923,2912.763456792,-1369.18727,-0.22115,-0.18157
26669,26852,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,KQHGXXAUCYPEKX-UHFFFAOYSA-N,-4.12,282.04873,-45.56394,514.12054,6.06327,-1098.9045,-0.19448,-0.15455,-1098.95262,-0.20461,-0.17137,1686.309536279,-2003.76743,-0.22839,-0.19185
26670,26853,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,KQMIRYNCFJIPEH-UHFFFAOYSA-N,-0.956,303.29291,-48.54704,542.10487,6.29293,-1094.65872,-0.17901,-0.13775,-1094.71448,-0.19021,-0.15777,1839.51328682,-1174.08272,-0.20597,-0.16149
26671,26854,c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,KREZLOQCCBEHNO-UHFFFAOYSA-N,-4.076,381.75035,-37.4224,645.27297,7.13961,-2743.68119,-0.24669,-0.20578,-2743.7176,-0.24266,-0.19692,3825.851539637,-1094.66101,-0.17544,-0.14039
26672,26855,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,KRRGNVREVZYVKY-UHFFFAOYSA-N,-4.869,298.03001,-21.10821,535.85317,6.24162,-1369.18158,-0.21978,-0.18063,-1369.19856,-0.23015,-0.18471,1991.493241589,-3990.48758,-0.25267,-0.21601
26673,26856,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,KRXPAYRUPUHESE-UHFFFAOYSA-N,-2.659,470.6459,-52.88262,794.08717,8.3609,-3990.50267,-0.2662,-0.23362,-3990.55629,-0.25025,-0.21178,5894.396179846,-1039.35613,-0.17629,-0.13858
26674,26857,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,KUTUDOQJECGTST-UHFFFAOYSA-N,-4.898,293.26959,-39.40552,525.87916,6.15977,-1039.35094,-0.18602,-0.14629,-1039.3944,-0.19154,-0.16289,1715.360859819,-1249.24262,-0.20099,-0.1603
26675,26858,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,KVITUHLSJAIZTG-UHFFFAOYSA-N,-1.285,277.88655,-39.03774,505.32799,5.99111,-1098.92512,-0.20771,-0.16429,-1098.96407,-0.22401,-0.17582,1720.424759044,-1149.97008,-0.17323,-0.13423
26676,26859,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,KVUQFBCMCQHBMS-UHFFFAOYSA-N,-1.248,285.39803,-43.94323,514.14236,6.06345,-1174.07792,-0.19991,-0.15896,-1174.12312,-0.20474,-0.17076,1851.48946601,-1496.85379,-0.22474,-0.18714
26677,26860,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,KWURRDFOZXUAFW-UHFFFAOYSA-N,-4.952,292.37328,-21.9095,529.88475,6.19264,-1270.04139,-0.21734,-0.17895,-1270.05913,-0.22754,-0.18336,1813.836411518,-1170.89473,-0.21159,-0.17481
26678,26861,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,KXIGWYUZMJVJHM-UHFFFAOYSA-N,-4.121,312.43363,-32.94514,560.31493,6.44238,-1496.8486,-0.21712,-0.17749,-1496.87993,-0.22915,-0.1835,1970.060192539,-1369.18349,-0.22009,-0.18074
26679,26862,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,KXRFYSMQHXBKLJ-UHFFFAOYSA-N,-4.63,286.77475,-37.84557,511.93282,6.04532,-1174.07592,-0.20032,-0.16091,-1174.11474,-0.20513,-0.1703,1861.551912895,-1039.36666,-0.17149,-0.13869
26680,26863,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,KZQGSWSHDLJZLQ-UHFFFAOYSA-N,-1.655,388.25377,-70.13908,668.33852,7.3289,-1815.38521,-0.22533,-0.18951,-1815.45043,-0.23578,-0.19488,3367.088100341,-984.05113,-0.18893,-0.14781
26681,26864,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,LAUYTBSDDVDKPC-UHFFFAOYSA-N,-2.998,423.41414,-39.52356,720.04505,7.75325,-3367.10843,-0.25128,-0.21441,-3367.14552,-0.24441,-0.20247,4603.910333145,-4613.89845,-0.27615,-0.24073
26682,26865,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,LBTOCZUBTYJDQF-UHFFFAOYSA-N,-3.863,291.98857,-22.39326,527.72299,6.1749,-1270.04034,-0.21533,-0.1782,-1270.05928,-0.22809,-0.18387,1843.946361057,-1249.24146,-0.1978,-0.15818
26683,26866,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,LCEPZLZMVKCMPG-UHFFFAOYSA-N,-3.28,279.42709,-22.45292,510.43914,6.03306,-1071.74474,-0.20921,-0.17265,-1071.76394,-0.22411,-0.18125,1553.698277604,-1249.23783,-0.20237,-0.1559
26684,26867,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,LCPQECUTPVQLGU-UHFFFAOYSA-N,-4.934,308.91126,-53.09891,547.06055,6.3336,-1149.98,-0.1682,-0.12963,-1150.04226,-0.1824,-0.14936,2006.904483184,-1039.35764,-0.1826,-0.14147
26685,26868,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,LCWLXZLUBSTCLQ-UHFFFAOYSA-N,-4.883,285.63864,-22.99139,512.14506,6.04706,-1170.88743,-0.21145,-0.17412,-1170.90842,-0.2269,-0.1823,1724.155570532,-1369.18244,-0.21892,-0.18181
26686,26869,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,LEQDCYAKHSIJMT-UHFFFAOYSA-N,-5.729,286.40954,-22.42083,520.20843,6.11323,-1170.89342,-0.2138,-0.17471,-1170.91246,-0.22667,-0.18175,1692.509902656,-1324.40001,-0.19697,-0.15668
26687,26870,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,LFAOAIRTKXEDPW-UHFFFAOYSA-N,-4.612,292.2692,-44.22438,527.29423,6.17138,-1039.35532,-0.17643,-0.13894,-1039.40549,-0.18579,-0.15862,1702.468746433,-1815.38809,-0.22433,-0.18832
26688,26871,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LFNMIHOGCKGDGY-UHFFFAOYSA-N,-0.977,303.34212,-51.97662,548.09316,6.34208,-1094.65265,-0.17402,-0.13699,-1094.71098,-0.18432,-0.16051,1817.080341634,-972.5868,-0.20553,-0.16775
26689,26872,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,LHQYCAYSGJFGHG-UHFFFAOYSA-N,-5.831,287.36454,-47.32729,517.93289,6.09456,-1174.06907,-0.19501,-0.15586,-1174.11954,-0.20142,-0.16968,1833.570384141,-1098.91899,-0.20374,-0.16427
26690,26873,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,LHSQSQOJDWTMBZ-UHFFFAOYSA-N,-3.876,310.93562,-19.76723,553.32808,6.38504,-1567.47513,-0.22709,-0.18748,-1567.49049,-0.23398,-0.1881,2292.680945103,-1205.28209,-0.1694,-0.12704
26691,26874,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LIGUUSVVHVSDCT-UHFFFAOYSA-N,-2.989,293.67449,-49.10871,523.26153,6.13829,-1324.40436,-0.19365,-0.15729,-1324.45567,-0.19912,-0.16717,2154.612272611,-1098.91649,-0.19954,-0.15967
26692,26875,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,LIWHZMHMTHFYCZ-UHFFFAOYSA-N,-3.899,303.0799,-51.30393,540.7851,6.2821,-1094.66956,-0.17252,-0.13415,-1094.72835,-0.18769,-0.15599,1846.704707584,-1094.66539,-0.16689,-0.13355
26693,26876,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4,LIXCFTXIOQPBQD-UHFFFAOYSA-N,-5.811,421.86171,-42.48893,702.4441,7.6088,-3367.09317,-0.25979,-0.2245,-3367.13459,-0.24615,-0.20655,4816.02978059,-1270.03631,-0.21717,-0.17818
26694,26877,c1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,LJCAPZWNXOLONQ-UHFFFAOYSA-N,-4.668,298.41201,-21.89859,536.55048,6.24735,-1369.18965,-0.21937,-0.18169,-1369.20779,-0.22964,-0.18532,1979.650315572,-1098.91779,-0.20128,-0.15997
26695,26878,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(cc4)C(=O)O,LJXABIXWYPYSSG-UHFFFAOYSA-N,-3.695,315.64742,-40.71415,557.81916,6.42189,-1250.21136,-0.21301,-0.17321,-1250.24854,-0.22744,-0.18269,2089.266514557,-2120.26796,-0.23617,-0.1987
26696,26879,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,LLSBCDKOBRJZFY-UHFFFAOYSA-N,-4.643,310.92583,-54.68459,551.75381,6.37212,-1149.96839,-0.16228,-0.13133,-1150.03084,-0.17489,-0.15329,1989.204127158,-3367.08837,-0.25211,-0.21728
26697,26880,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,LPFZREUGJFZPFJ-UHFFFAOYSA-N,-3.887,312.22732,-53.5165,555.1943,6.40035,-1149.96065,-0.17135,-0.1345,-1150.02174,-0.18224,-0.15611,1973.821040892,-2743.67713,-0.23848,-0.19961
26698,26881,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,LPKMZGYLSZNJOE-UHFFFAOYSA-N,-3.773,291.65634,-31.39763,528.7224,6.1831,-1061.82799,-0.20745,-0.17115,-1061.85587,-0.22429,-0.18171,1645.960611002,-1369.18999,-0.21963,-0.18243
26699,26882,Fc1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,LPSFLVZKACCDOA-UHFFFAOYSA-N,-5.606,411.84571,-78.99293,703.16842,7.61474,-2003.77399,-0.22922,-0.1916,-2003.84703,-0.23889,-0.19635,3943.622295501,-1369.18549,-0.21966,-0.18038
26700,26883,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,LRFMPTOGAABRPN-UHFFFAOYSA-N,-3.584,303.00143,-62.63427,539.91251,6.27494,-1474.70835,-0.18723,-0.14626,-1474.77947,-0.19817,-0.16316,2476.781048377,-1249.24658,-0.20244,-0.16003
26701,26884,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,LTPWHCRGAJNUKZ-UHFFFAOYSA-N,-5.849,285.04996,-45.84667,516.12336,6.07971,-1174.0725,-0.19759,-0.15607,-1174.12055,-0.20441,-0.17085,1842.29592963,-1270.03834,-0.21438,-0.17757
26702,26885,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4,LTWRJGJWGKTGNN-UHFFFAOYSA-N,-5.001,288.36528,-45.27731,516.13472,6.0798,-1249.24545,-0.19443,-0.15828,-1249.29153,-0.20021,-0.16713,2010.697044463,-1094.66693,-0.17998,-0.13673
26703,26886,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,LVEGBKMPWNOPOS-UHFFFAOYSA-N,-4.846,292.2004,-49.46549,524.80838,6.15098,-1249.22856,-0.19461,-0.15463,-1249.2818,-0.20148,-0.16871,1978.163294141,-1626.99697,-0.22145,-0.18198
26704,26887,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,LVQLWKPSQKHHKO-UHFFFAOYSA-N,-4.142,291.94601,-22.16115,527.51242,6.17317,-1270.04109,-0.21518,-0.17874,-1270.0599,-0.22767,-0.18432,1844.675638539,-1098.90453,-0.19451,-0.15463
26705,26888,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,LXAZEIGUACZHAU-UHFFFAOYSA-N,-3.606,394.52839,-44.09203,672.85628,7.36598,-2743.68281,-0.25211,-0.21586,-2743.72637,-0.24418,-0.20229,3759.090703575,-1094.65868,-0.17899,-0.13774
26706,26889,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,LXOCWBLIDLPLQO-UHFFFAOYSA-N,-1.312,386.30556,-69.12312,664.03016,7.29355,-1815.37994,-0.22565,-0.18808,-1815.44368,-0.23487,-0.1935,3437.775012757,-2743.681,-0.24668,-0.20581
26707,26890,c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,LXSXHKFNSSDZCA-UHFFFAOYSA-N,-3.905,276.58628,-33.55866,501.56629,5.96024,-1023.75249,-0.20076,-0.16081,-1023.78628,-0.21133,-0.17254,1578.070922325,-1369.18146,-0.21978,-0.18066
26708,26891,Fc1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,LZFFQGYSFKHUBT-UHFFFAOYSA-N,-5.585,304.47736,-20.55651,546.30164,6.32737,-1468.33215,-0.22381,-0.18483,-1468.34832,-0.23199,-0.18655,2127.628752139,-3990.50222,-0.26619,-0.23358
26709,26892,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,MCBRMTWZJHXYOW-UHFFFAOYSA-N,-5.646,320.03708,-56.71104,561.11593,6.44895,-1205.27735,-0.15878,-0.12603,-1205.34384,-0.17306,-0.14526,2147.978091919,-1039.35108,-0.18604,-0.14632
26710,26893,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,MCOGEFDDVIJNOL-UHFFFAOYSA-N,-3.416,364.71013,-59.93852,626.90617,6.98888,-1626.99115,-0.22194,-0.18381,-1627.0467,-0.23199,-0.18985,2956.471368041,-1098.92514,-0.20769,-0.1643
26711,26894,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,MCZUHRDBDZJPKM-UHFFFAOYSA-N,-4.875,291.57802,-21.7438,525.14365,6.15373,-1270.03457,-0.21559,-0.17809,-1270.05304,-0.22855,-0.18377,1850.697156337,-1174.07758,-0.19993,-0.15902
26712,26895,Oc1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,MDAAZEZWBGMFCB-UHFFFAOYSA-N,-3.051,352.6055,-39.32315,619.98671,6.93209,-2120.26889,-0.23931,-0.19773,-2120.30711,-0.24117,-0.19371,2764.821163451,-1270.04138,-0.21736,-0.17895
26713,26896,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,MDAXDIYWFWZYIA-UHFFFAOYSA-N,-5.913,280.01516,-32.82784,501.21567,5.95736,-1098.9249,-0.20637,-0.165,-1098.95667,-0.21048,-0.17207,1736.671023905,-1496.84844,-0.21718,-0.17753
26714,26897,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,MDDRAWGBIPHUGO-UHFFFAOYSA-N,-3.907,285.51935,-35.32529,514.31604,6.06487,-984.04739,-0.18135,-0.14599,-984.08619,-0.18885,-0.16254,1573.394566502,-1174.07595,-0.20031,-0.1609
26715,26898,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,MFGAYPFZGUVUJV-UHFFFAOYSA-N,-0.98,294.97902,-51.31031,526.47582,6.16467,-1324.39362,-0.19645,-0.15402,-1324.44983,-0.20576,-0.16617,2161.859971357,-1815.38513,-0.22533,-0.1895
26716,26899,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,MGFMBBLQHSYYEA-UHFFFAOYSA-N,-3.894,423.82756,-42.0842,709.88377,7.66986,-3367.09158,-0.25649,-0.22465,-3367.1331,-0.24472,-0.20685,4910.32825649,-3367.10827,-0.25126,-0.21436
26717,26900,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,MGNMNGCFHCRCCY-UHFFFAOYSA-N,-3.849,298.52333,-21.79115,533.90616,6.22565,-1369.18501,-0.21933,-0.18118,-1369.20371,-0.23047,-0.18533,1996.725741493,-1270.04033,-0.21533,-0.17822
26718,26901,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4,MHXZPQVNHJUCRZ-UHFFFAOYSA-N,-4.196,409.71985,-79.3551,692.22512,7.52494,-2003.76149,-0.22437,-0.18922,-2003.83585,-0.23333,-0.19438,3978.687997351,-1071.74452,-0.20921,-0.17266
26719,26902,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,MJOAKLUOHHBSOW-UHFFFAOYSA-N,-3.243,354.39419,-36.68358,616.88852,6.90666,-2120.26765,-0.23505,-0.19956,-2120.30286,-0.2338,-0.19409,2849.655866236,-1149.98004,-0.16821,-0.12958
26720,26903,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MJWVXKZNKNHMEY-UHFFFAOYSA-N,-1.009,285.16041,-37.62153,509.25155,6.02331,-1174.08375,-0.19927,-0.1616,-1174.12151,-0.20352,-0.16851,1874.231509412,-1170.8873,-0.21147,-0.17417
26721,26904,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,MMEPIDDEXNTRJX-UHFFFAOYSA-N,-1.809,301.17659,-46.50512,530.7197,6.1995,-1094.67918,-0.16213,-0.12996,-1094.73337,-0.17523,-0.14753,1880.139847149,-1170.8933,-0.21381,-0.17474
26722,26905,c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,MNIKUUBMYGVIOI-UHFFFAOYSA-N,-3.93,284.81345,-40.93411,511.8973,6.04502,-1174.08055,-0.20244,-0.1614,-1174.12232,-0.21015,-0.17041,1859.343397153,-1039.35543,-0.17641,-0.13889
26723,26906,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MOSPASYSDXZVOB-UHFFFAOYSA-N,-1.249,289.911,-52.01341,524.02409,6.14455,-1249.22903,-0.19296,-0.15191,-1249.2867,-0.20904,-0.16794,2002.165318999,-1094.65224,-0.17406,-0.13701
26724,26907,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,MPAUDKLCICPUPT-UHFFFAOYSA-N,-3.443,316.62298,-58.76478,556.98574,6.41506,-1205.27811,-0.16459,-0.12792,-1205.34529,-0.17705,-0.14792,2155.829908914,-1174.0688,-0.195,-0.15587
26725,26908,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,MQBFKCWVDBLZMP-UHFFFAOYSA-N,-3.806,272.53651,-22.37265,497.34322,5.92558,-972.58305,-0.20482,-0.16776,-972.60323,-0.22314,-0.17938,1451.055749508,-1567.4751,-0.22708,-0.18751
26726,26909,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,MTBGORNYBGWGNC-UHFFFAOYSA-N,-4.841,278.70539,-22.9342,507.7764,6.0112,-1071.74088,-0.20884,-0.17093,-1071.76091,-0.22502,-0.18015,1567.667752694,-1324.40376,-0.19369,-0.15731
26727,26910,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,MTCHQXVXLDPLAS-UHFFFAOYSA-N,-4.871,426.77817,-41.4488,717.52197,7.73254,-3367.1057,-0.26518,-0.22814,-3367.14564,-0.24947,-0.20893,4719.639568741,-1094.66944,-0.17256,-0.13424
26728,26911,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,MTLWBEDPFCALIS-UHFFFAOYSA-N,-4.762,388.34933,-70.16258,669.18758,7.33587,-1815.38391,-0.22193,-0.18828,-1815.44828,-0.23185,-0.19349,3382.935639005,-3367.0931,-0.2598,-0.22452
26729,26912,Nc1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,MTRYWUSCBHRLCI-UHFFFAOYSA-N,-4.937,279.60243,-35.10336,504.01778,5.98036,-1098.92055,-0.20432,-0.16273,-1098.95513,-0.20909,-0.17204,1725.357951616,-1369.18946,-0.21934,-0.18172
26730,26913,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)c(c4)N,MUFRZGIDSZYPGI-UHFFFAOYSA-N,-4.65,291.80384,-23.42246,520.93204,6.11917,-1270.03959,-0.21428,-0.17703,-1270.06098,-0.22867,-0.1836,1867.226298935,-1250.21146,-0.21301,-0.17323
26731,26914,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,MUVGWHFWGCZJPK-UHFFFAOYSA-N,-5.811,290.79845,-45.81867,518.74946,6.10126,-1249.24066,-0.19182,-0.15766,-1249.28823,-0.1971,-0.16631,2005.414640286,-1149.96831,-0.16229,-0.13133
26732,26915,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MUXGQQFGUQONMY-UHFFFAOYSA-N,-0.977,326.46387,-62.55684,567.77168,6.50357,-1260.58985,-0.16079,-0.12293,-1260.66233,-0.17528,-0.14326,2315.714008373,-1149.9606,-0.17133,-0.13446
26733,26916,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,MXPROSKBVDGVSS-UHFFFAOYSA-N,-5.444,287.64673,-44.20905,514.62557,6.06741,-1174.07332,-0.19355,-0.15796,-1174.11969,-0.19937,-0.16855,1846.936530089,-1061.82777,-0.2075,-0.17119
26734,26917,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,MZGSFPXDXFMZAA-UHFFFAOYSA-N,-2.662,298.78682,-20.94188,535.83998,6.24152,-1369.18262,-0.22005,-0.18195,-1369.19996,-0.22988,-0.18558,1986.207376928,-2003.77409,-0.22923,-0.19157
26735,26918,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,MZUOMQFLDDHRLU-UHFFFAOYSA-N,-4.18,446.16689,-46.3322,742.03911,7.93375,-3990.47365,-0.2653,-0.22912,-3990.52049,-0.25428,-0.21355,6182.754492742,-1474.70834,-0.18723,-0.14621
26736,26919,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,MZZUBGTYLJKMLZ-UHFFFAOYSA-N,-4.395,360.22484,-60.56876,629.38458,7.00922,-1626.98734,-0.22001,-0.1809,-1627.04325,-0.23257,-0.18902,2944.766444647,-1174.07218,-0.19759,-0.15612
26737,26920,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,NARANPIGZYKPSE-UHFFFAOYSA-N,-3.859,280.12219,-39.27635,505.47432,5.99231,-1098.9201,-0.20165,-0.16139,-1098.95994,-0.21458,-0.17212,1717.502387926,-1249.2452,-0.19445,-0.15831
26738,26921,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,NBDUXIUHHNMXDY-UHFFFAOYSA-N,-1.304,302.14916,-49.7221,539.37594,6.27054,-1094.67091,-0.17937,-0.13526,-1094.72744,-0.19801,-0.15599,1851.804322113,-1249.22848,-0.1946,-0.15465
26739,26922,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,NBFVWQCKDQXAED-UHFFFAOYSA-N,-3.834,279.73133,-35.49187,503.97825,5.98003,-1098.92,-0.20235,-0.16056,-1098.95561,-0.20838,-0.16995,1729.424439339,-1270.04106,-0.21516,-0.17873
26740,26923,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,NCZLSQVAPCWEAB-UHFFFAOYSA-N,-4.027,388.6889,-69.85208,670.05724,7.34301,-1815.388,-0.22395,-0.18808,-1815.45234,-0.23477,-0.1938,3393.952060336,-2743.68262,-0.25214,-0.21591
26741,26924,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,NEOOYYXQMLLTIZ-UHFFFAOYSA-N,-4.907,301.04154,-45.84464,535.42857,6.23814,-1094.66407,-0.17352,-0.13901,-1094.71586,-0.18226,-0.15783,1859.028327628,-1815.37988,-0.22549,-0.18796
26742,26925,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NEUNYDQVTFSBHC-UHFFFAOYSA-N,-1.004,289.71507,-31.4063,523.60348,6.14109,-1061.82121,-0.20878,-0.16761,-1061.84984,-0.22628,-0.17945,1684.963811088,-1023.75222,-0.20078,-0.16082
26743,26926,O=C(O)c1c(C(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,NGORGNLIYQTLSL-UHFFFAOYSA-N,-4.077,488.77698,-48.29278,800.18002,8.4109,-4613.88392,-0.25508,-0.22098,-4613.93254,-0.24619,-0.20707,7137.144203147,-1468.33188,-0.22382,-0.18486
26744,26927,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4F,NHGAQIQIZMVUIF-UHFFFAOYSA-N,-5.461,301.07755,-49.94838,541.58337,6.28865,-1094.65833,-0.17108,-0.13647,-1094.71554,-0.18126,-0.1577,1838.68051826,-1205.2775,-0.15878,-0.126
26745,26928,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,NIMKKPCTGPWKGE-UHFFFAOYSA-N,-3.857,491.4741,-51.58781,831.80237,8.67042,-4613.89891,-0.27675,-0.24196,-4613.95094,-0.25679,-0.21842,7164.20911579,-1626.99125,-0.22193,-0.18382
26746,26929,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,NKEARRQJPJACPA-UHFFFAOYSA-N,-5.925,318.80324,-58.16521,562.21265,6.45795,-1205.27132,-0.1669,-0.13063,-1205.33809,-0.17865,-0.15217,2135.811008139,-1270.03455,-0.2156,-0.17813
26747,26930,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,NKXZMODGOBOSPG-UHFFFAOYSA-N,-2.66,304.95442,-21.23416,544.1163,6.30944,-1468.33319,-0.22355,-0.18379,-1468.35056,-0.23255,-0.18626,2138.616566595,-2120.26867,-0.23934,-0.19779
26748,26931,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,NOQGXHCTRAVHGM-UHFFFAOYSA-N,-3.443,326.69362,-62.20059,569.11213,6.51457,-1260.58654,-0.15296,-0.12138,-1260.65892,-0.16773,-0.14136,2314.08845485,-1098.92493,-0.20644,-0.16498
26749,26932,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,NOZBHXRAZIKAEE-UHFFFAOYSA-N,-4.293,291.57771,-22.30134,524.89061,6.15166,-1270.03583,-0.21577,-0.17738,-1270.05491,-0.22844,-0.1833,1846.726895403,-984.04731,-0.18134,-0.14602
26750,26933,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4O,NSJCXRMPQBBBFT-UHFFFAOYSA-N,-4.392,282.22614,-42.64745,510.82954,6.03626,-1098.9114,-0.19724,-0.15833,-1098.95639,-0.21068,-0.17138,1700.115747346,-1324.39358,-0.19653,-0.15404
26751,26934,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,NSSWSSKPQSIIIE-UHFFFAOYSA-N,-4.871,290.34405,-43.80253,516.0736,6.0793,-1249.24395,-0.20043,-0.16044,-1249.2891,-0.20452,-0.16707,2011.305667176,-3367.09146,-0.2564,-0.22452
26752,26935,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,NTXNDPYKCCEDGW-UHFFFAOYSA-N,-3.898,303.34367,-47.64357,541.83919,6.29075,-1094.65502,-0.17301,-0.13821,-1094.70891,-0.18323,-0.15795,1838.61771453,-1369.18482,-0.21926,-0.18111
26753,26936,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,NUFLICJUYSGJEV-UHFFFAOYSA-N,-3.736,305.64556,-28.20738,547.34199,6.33591,-1496.85339,-0.22617,-0.18654,-1496.87942,-0.23461,-0.18879,2050.209277766,-2003.76165,-0.22437,-0.18922
26754,26937,c1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,NUVBTFOWTVOJKJ-UHFFFAOYSA-N,-4.363,279.4457,-22.44157,508.01793,6.01319,-1071.73992,-0.20883,-0.17206,-1071.75975,-0.22459,-0.18116,1569.026434451,-2120.26753,-0.23503,-0.19956
26755,26938,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,NUYUDGUAIHESJD-UHFFFAOYSA-N,-5.702,311.01749,-52.3611,546.45898,6.32866,-1149.97664,-0.16484,-0.1289,-1150.03823,-0.17833,-0.14617,2006.784886689,-1174.08347,-0.19929,-0.16162
26756,26939,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,NVGBITPNUNFTGJ-UHFFFAOYSA-N,-3.457,462.61477,-52.71427,773.92935,8.19546,-3990.48941,-0.26137,-0.22276,-3990.54249,-0.25206,-0.20782,5835.923669695,-1094.67914,-0.16211,-0.12997
26757,26940,O=C(O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,NXPRRNDPMGXRGS-UHFFFAOYSA-N,-4.638,304.15347,-21.56815,544.40454,6.3118,-1468.33525,-0.22293,-0.18363,-1468.35275,-0.23239,-0.18598,2137.418099295,-1174.08027,-0.20255,-0.16147
26758,26941,OS(=O)(=O)c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,NYGJXUKHNSRIDV-UHFFFAOYSA-N,-1.612,312.15612,-53.02773,549.86226,6.35659,-1149.97368,-0.15453,-0.12616,-1150.03517,-0.16892,-0.14691,2000.937971559,-1249.229,-0.19291,-0.15189
26759,26942,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4F,NYTINMOPNVWBRD-UHFFFAOYSA-N,-5.24,285.10176,-22.26617,515.25851,6.07261,-1170.88376,-0.21135,-0.17398,-1170.90294,-0.22639,-0.18198,1720.106315542,-1205.27821,-0.16457,-0.12799
26760,26943,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,NZGFBEXRGMYFOJ-UHFFFAOYSA-N,-3.922,496.57521,-56.1262,815.86159,8.53959,-4613.88246,-0.27089,-0.23782,-4613.94077,-0.25484,-0.21628,7254.654483998,-972.58311,-0.20483,-0.16781
26761,26944,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,NZKSNKBNIPXEEQ-UHFFFAOYSA-N,-1.433,341.32499,-50.75152,593.37083,6.71366,-1438.60332,-0.21736,-0.17862,-1438.6506,-0.23017,-0.18634,2496.499568123,-1071.74063,-0.20879,-0.17091
26762,26945,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,OAESDGKLOWPUSR-UHFFFAOYSA-N,-4.1,298.07893,-20.87768,531.83159,6.20862,-1369.17787,-0.21907,-0.18068,-1369.19532,-0.2302,-0.18521,2009.60630064,-3367.10566,-0.26519,-0.22808
26763,26946,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4,OAHANWWYTAHICB-UHFFFAOYSA-N,-4.877,268.95069,-26.48619,491.70472,5.87931,-948.59866,-0.20544,-0.16534,-948.62296,-0.22294,-0.17708,1455.911920058,-1815.38391,-0.22195,-0.18831
26764,26947,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,OAMRSYBRINJXKU-UHFFFAOYSA-N,-5.796,317.73045,-57.09256,554.40304,6.39386,-1205.28329,-0.15913,-0.12593,-1205.34877,-0.1727,-0.14509,2170.167664318,-1098.9206,-0.20432,-0.16275
26765,26948,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,OBQDNFRIGHXATC-UHFFFAOYSA-N,-0.981,284.67085,-21.62581,519.01266,6.10342,-1170.88292,-0.21207,-0.17438,-1170.90094,-0.22613,-0.1819,1710.653869343,-1270.03958,-0.21423,-0.17702
26766,26949,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,OCSZIZOCHQTSGZ-UHFFFAOYSA-N,-1.008,284.42244,-37.26492,518.87298,6.10227,-984.04271,-0.18792,-0.14948,-984.08239,-0.19228,-0.16788,1564.521127443,-1249.24047,-0.19182,-0.15764
26767,26950,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,ODUCEEKUTQMBCF-UHFFFAOYSA-N,-3.207,407.49219,-38.77691,699.71607,7.58641,-3367.05696,-0.24397,-0.2163,-3367.0951,-0.24076,-0.20752,5128.035788224,-1260.58992,-0.16078,-0.12294
26768,26951,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,OFGCGVWYJWSECQ-UHFFFAOYSA-N,-2.997,285.90977,-22.14908,520.57025,6.1162,-1170.89321,-0.21314,-0.17591,-1170.91162,-0.22573,-0.18233,1682.499282201,-1174.07311,-0.19353,-0.15788
26769,26952,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,OFNJQUGWWLPAPP-UHFFFAOYSA-N,-5.982,386.12885,-69.34083,658.25115,7.24612,-1815.3734,-0.22358,-0.18605,-1815.43799,-0.23279,-0.19195,3503.400746394,-1369.18241,-0.22001,-0.18196
26770,26953,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,OGVQFOOWIYYIBX-UHFFFAOYSA-N,-3.913,459.88606,-44.18948,765.46508,8.126,-3990.50838,-0.2612,-0.22869,-3990.55145,-0.24655,-0.2091,5831.875467607,-3990.4734,-0.26534,-0.22911
26771,26954,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,OHXAIAQJPQTQMF-UHFFFAOYSA-N,-5.955,276.86619,-40.57917,507.0355,6.00512,-1023.74882,-0.19476,-0.15797,-1023.7913,-0.21798,-0.17441,1556.777579627,-1626.98741,-0.22003,-0.18092
26772,26955,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,OIIMASPOGVVPGF-UHFFFAOYSA-N,-2.974,278.65648,-22.91102,505.05147,5.98884,-1071.73546,-0.20759,-0.17081,-1071.75609,-0.22466,-0.18072,1586.707955214,-1098.92014,-0.20165,-0.16143
26773,26956,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,OJONICDUQVJREO-UHFFFAOYSA-N,-3.854,485.19362,-51.71841,795.05905,8.36887,-4613.88336,-0.28365,-0.2415,-4613.93587,-0.26396,-0.21837,7107.835497701,-1094.67078,-0.17935,-0.13528
26774,26957,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,OMMYXTQNIMVNFJ-UHFFFAOYSA-N,-5.01,375.30162,-35.12071,642.81636,7.11945,-2743.66203,-0.23365,-0.19647,-2743.69589,-0.2368,-0.19437,3913.264428465,-1098.92004,-0.2024,-0.16054
26775,26958,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,OPGRKDQKSRSXCY-UHFFFAOYSA-N,-0.989,400.94157,-48.02074,688.97451,7.49826,-2743.6817,-0.24605,-0.21064,-2743.72953,-0.23938,-0.19974,3634.505407053,-1815.38782,-0.22394,-0.18804
26776,26959,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,OQMDLRUITABJLD-UHFFFAOYSA-N,-4.901,309.87672,-49.71864,544.26372,6.31065,-1149.97111,-0.16891,-0.13453,-1150.02718,-0.17957,-0.1529,2018.217243176,-1094.664,-0.17353,-0.13896
26777,26960,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,OSHVROASGWZLQB-UHFFFAOYSA-N,-3.553,271.23272,-31.44821,497.5018,5.92688,-948.59002,-0.19788,-0.16119,-948.62124,-0.21952,-0.17617,1437.798278275,-1061.82105,-0.20881,-0.16764
26778,26961,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,OSQJEDGEVBEDQS-UHFFFAOYSA-N,-4.863,365.2043,-60.7184,635.45701,7.05905,-1626.99368,-0.22256,-0.18357,-1627.05061,-0.2348,-0.19032,2880.911783499,-4613.8836,-0.25497,-0.22084
26779,26962,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,OTRFBQHNBQWSEX-UHFFFAOYSA-N,-4.008,279.97081,-37.603,505.03437,5.9887,-1098.91986,-0.20584,-0.16212,-1098.9579,-0.21141,-0.17244,1720.059099416,-1094.6582,-0.1711,-0.13647
26780,26963,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,OUWLHQNJQSBRAY-UHFFFAOYSA-N,-5.802,299.84711,-47.13211,532.28655,6.21235,-1094.66155,-0.17889,-0.13969,-1094.71439,-0.18789,-0.15684,1871.389948009,-1205.27148,-0.1669,-0.13063
26781,26964,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,OVBBMXKERXAEJP-UHFFFAOYSA-N,-5.9,288.6791,-42.66904,513.1223,6.05508,-1249.24973,-0.19688,-0.1608,-1249.2927,-0.20125,-0.16727,2024.130073823,-1468.33298,-0.22354,-0.18382
26782,26965,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,OYHPURHGCLQLPQ-UHFFFAOYSA-N,-5.103,301.10514,-50.50464,541.62415,6.28899,-1094.66189,-0.17809,-0.13595,-1094.72059,-0.18792,-0.15725,1840.151419571,-1260.58674,-0.15307,-0.12141
26783,26966,Nc1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,OYMLHDLKYMCTSB-UHFFFAOYSA-N,-4.593,309.96636,-51.69441,544.53067,6.31284,-1149.98544,-0.1634,-0.12746,-1150.04666,-0.17784,-0.14634,2020.597101638,-1270.03582,-0.21582,-0.1774
26784,26967,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OYMYPIIHFVXMNA-UHFFFAOYSA-N,-1.011,410.63854,-79.96786,701.3842,7.6001,-2003.76464,-0.22463,-0.18984,-2003.83868,-0.23431,-0.195,3922.31556165,-1098.91145,-0.19724,-0.15837
26785,26968,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,OZAHYQZXQMCUFY-UHFFFAOYSA-N,-3.581,498.56897,-50.13906,838.39141,8.72449,-4613.91431,-0.27801,-0.23732,-4613.96433,-0.25968,-0.21448,7192.316378964,-1249.24374,-0.20044,-0.16046
26786,26969,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,OZECJOPTNHFYPE-UHFFFAOYSA-N,-3.454,293.26658,-42.15434,525.83075,6.15937,-1039.36462,-0.1828,-0.14196,-1039.41159,-0.19663,-0.16169,1718.764786196,-1094.65459,-0.17307,-0.13825
26787,26970,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,OZVKRQYSEKRGFF-UHFFFAOYSA-N,-4.922,311.209,-50.25934,547.40366,6.33642,-1149.97391,-0.16499,-0.13107,-1150.03215,-0.17769,-0.14959,2006.39685151,-1496.8532,-0.22741,-0.18888
26788,26971,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,OZXGNQBOPOFDIV-UHFFFAOYSA-N,-5.761,292.03187,-43.70149,519.61995,6.1084,-1249.23621,-0.20019,-0.15893,-1249.28203,-0.20592,-0.16849,1997.953174353,-1071.73978,-0.20885,-0.1721
26789,26972,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,PCFQVXKRCCRHDM-UHFFFAOYSA-N,-3.299,308.94863,-53.58201,546.76473,6.33117,-1149.97763,-0.16091,-0.12667,-1150.04091,-0.17471,-0.14584,2005.543528108,-1149.97665,-0.16486,-0.12897
26790,26973,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,PCQVFPVLFYQUGQ-UHFFFAOYSA-N,-3.457,388.61595,-69.74774,665.39873,7.30478,-1815.38266,-0.2246,-0.18732,-1815.44707,-0.23436,-0.19256,3447.042933243,-3990.48919,-0.26132,-0.22261
26791,26974,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4,PCWYKAUICPJXFX-UHFFFAOYSA-N,-4.975,279.6731,-40.72788,508.57585,6.01777,-1098.91534,-0.20138,-0.15996,-1098.95686,-0.21022,-0.17384,1706.532186061,-1468.33492,-0.22289,-0.18368
26792,26975,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,PDNLATBKCQCMKK-UHFFFAOYSA-N,-4.176,310.01141,-52.16979,549.01706,6.34966,-1149.96841,-0.17137,-0.1336,-1150.02813,-0.18234,-0.15312,1993.88791762,-1149.97357,-0.15454,-0.12617
26793,26976,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,PDRKMLHAPWGEHG-UHFFFAOYSA-N,-4.541,424.67687,-45.37086,712.63162,7.69241,-3367.07305,-0.24581,-0.20636,-3367.1185,-0.24318,-0.19826,4762.881435982,-1170.88364,-0.21133,-0.17398
26794,26977,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,PEMNENSWUUEOFT-UHFFFAOYSA-N,-4.101,285.26133,-38.62171,508.57322,6.01774,-1174.08507,-0.20534,-0.16332,-1174.1238,-0.21156,-0.17033,1871.297058386,-4613.88204,-0.27084,-0.23773
26795,26978,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,PFBNQSIXUHCWJI-UHFFFAOYSA-N,-4.945,285.95578,-22.24148,520.32754,6.11421,-1170.89209,-0.21372,-0.175,-1170.91052,-0.22623,-0.18162,1681.778362346,-1438.60343,-0.21728,-0.17854
26796,26979,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,PGDGYMRUUBLSAL-UHFFFAOYSA-N,-5.901,390.79812,-69.31252,666.89186,7.31703,-1815.38758,-0.22599,-0.19013,-1815.45136,-0.2341,-0.19408,3382.250228138,-1369.17775,-0.21906,-0.1807
26797,26980,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,PIERGTSPQUUBEC-UHFFFAOYSA-N,-4.119,291.56986,-21.81953,530.06291,6.19411,-1270.03929,-0.21613,-0.17871,-1270.05713,-0.22779,-0.18383,1834.000042447,-948.59846,-0.20539,-0.16534
26798,26981,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,PIPDEDJAKYZIOE-UHFFFAOYSA-N,-2.395,341.63135,-50.10055,599.39701,6.76312,-1438.60777,-0.21848,-0.179,-1438.65335,-0.23075,-0.18617,2457.241401775,-1205.28334,-0.15917,-0.12601
26799,26982,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,PJNSMAMNSMFPBM-UHFFFAOYSA-N,-1.319,491.36647,-50.88122,810.26474,8.49366,-4613.90104,-0.28013,-0.24092,-4613.95199,-0.26079,-0.2176,7155.751108639,-1170.88267,-0.21209,-0.17445
26800,26983,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,PJNYYPYZEHQMJT-UHFFFAOYSA-N,-1.632,295.42188,-53.45417,529.46814,6.18922,-1324.39057,-0.19026,-0.15186,-1324.44941,-0.19869,-0.1661,2155.87423327,-984.04266,-0.18793,-0.1495
26801,26984,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,PKDJEFHVVLMBCT-UHFFFAOYSA-N,-5.956,453.75269,-98.15437,755.77808,8.0465,-2380.53053,-0.23024,-0.19588,-2380.62243,-0.23703,-0.19933,5110.142235584,-3367.05712,-0.24396,-0.21626
26802,26985,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,PKEWAFOSRCRWPJ-UHFFFAOYSA-N,-5.9,362.52762,-60.49955,626.38416,6.98459,-1626.98922,-0.22049,-0.18265,-1627.04529,-0.23175,-0.18951,2958.821111267,-1170.89296,-0.21315,-0.17596
26803,26986,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,PKXONFFOYUJHGW-UHFFFAOYSA-N,-3.425,319.91489,-56.26028,561.2526,6.45007,-1205.28008,-0.16645,-0.12804,-1205.34525,-0.18043,-0.14874,2148.993138265,-1815.3734,-0.22351,-0.18604
26804,26987,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,PLWDKRWFKZZHHS-UHFFFAOYSA-N,-5.811,386.36487,-69.21795,665.1585,7.30281,-1815.37853,-0.22459,-0.18592,-1815.44249,-0.23455,-0.19187,3439.400892085,-3990.50789,-0.26119,-0.22861
26805,26988,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,PLYZDAUKWKTQHD-UHFFFAOYSA-N,-4.954,309.84664,-56.39318,548.31594,6.3439,-1149.98205,-0.16565,-0.12677,-1150.04968,-0.18226,-0.14647,2002.354160655,-1023.74861,-0.19472,-0.15796
26806,26989,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,PMHLPYAGAAVPLU-UHFFFAOYSA-N,-3.768,341.53663,-50.38499,600.2162,6.76984,-1438.60851,-0.21901,-0.17904,-1438.65516,-0.23233,-0.18678,2446.87406913,-1071.73534,-0.20756,-0.17083
26807,26990,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,POAJHFFXDLYRJA-UHFFFAOYSA-N,-4.125,303.29889,-48.91906,543.10014,6.3011,-1094.65919,-0.17794,-0.13776,-1094.71451,-0.18624,-0.15816,1835.922549833,-2743.6619,-0.2336,-0.19647
26808,26991,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,PPHKLYCNBSJOTO-UHFFFAOYSA-N,-4.899,290.85747,-22.92812,525.1528,6.15381,-1270.03703,-0.21597,-0.17634,-1270.05634,-0.22886,-0.18221,1843.74506539,-2743.68141,-0.24605,-0.21067
26809,26992,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,PPPGMTZXSBCQHV-UHFFFAOYSA-N,-1.404,362.13826,-60.11728,635.14789,7.05651,-1626.99617,-0.22303,-0.18445,-1627.05118,-0.23473,-0.1912,2895.716363417,-1149.971,-0.16891,-0.13458
26810,26993,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,PPYLQXPVQVECBT-UHFFFAOYSA-N,-5.71,279.49402,-22.6067,510.9656,6.03738,-1071.74365,-0.20956,-0.17201,-1071.76288,-0.22448,-0.18062,1553.025812231,-948.58987,-0.19782,-0.1612
26811,26994,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PPZZSUFLYKPQLW-UHFFFAOYSA-N,-0.98,279.78909,-41.64397,509.25392,6.02333,-1098.91588,-0.199,-0.15925,-1098.95871,-0.21349,-0.17235,1706.109027704,-1626.9938,-0.22266,-0.1836
26812,26995,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,PQZSPJIOUFLKNS-UHFFFAOYSA-N,-4.947,285.56347,-23.01814,516.66479,6.08415,-1170.8922,-0.2116,-0.17508,-1170.91256,-0.22632,-0.18261,1707.855490688,-1098.91989,-0.20588,-0.16216
26813,26996,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,PRLLPTZBDDRGTH-UHFFFAOYSA-N,-4.128,274.50252,-30.19269,496.64086,5.91982,-1023.76116,-0.20541,-0.16403,-1023.78989,-0.21544,-0.17354,1594.850207819,-1094.66118,-0.17882,-0.1398
26814,26997,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,PTWRDJIYJRMMKR-UHFFFAOYSA-N,-3.919,299.9194,-48.02333,532.56595,6.21465,-1094.67574,-0.16998,-0.13186,-1094.73272,-0.18369,-0.14891,1870.962504113,-1249.24945,-0.19692,-0.16088
26815,26998,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,PUQZCCDETZSOTG-UHFFFAOYSA-N,-5.757,492.73029,-49.36792,836.09792,8.70567,-4613.89928,-0.26546,-0.2299,-4613.94875,-0.25231,-0.21198,7176.948297728,-1094.66176,-0.17808,-0.13594
26816,26999,OS(=O)(=O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,PUXQGAQHTVQIOS-UHFFFAOYSA-N,-3.992,341.49101,-50.632,591.92698,6.70181,-1438.60277,-0.21742,-0.17887,-1438.64924,-0.22922,-0.18612,2513.234312884,-1149.98543,-0.1634,-0.12744
26817,27000,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,PWSLJYXMGYIFFS-UHFFFAOYSA-N,-3.853,301.10276,-53.66164,540.7681,6.28196,-1094.67617,-0.17837,-0.1312,-1094.73707,-0.20015,-0.15583,1846.635635799,-2003.76478,-0.22458,-0.18978
26818,27001,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,PXYURVCFKKZQPW-UHFFFAOYSA-N,-3.466,297.77988,-22.16303,534.49506,6.23048,-1369.18704,-0.21883,-0.18073,-1369.20583,-0.23027,-0.18487,1995.85105457,-4613.91409,-0.27795,-0.23728
26819,27002,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,PYXAOZDXFKDFGW-UHFFFAOYSA-N,-1.315,291.99889,-22.18213,529.48853,6.18939,-1270.04586,-0.21639,-0.17909,-1270.0642,-0.22793,-0.18386,1825.034528209,-1039.36468,-0.18277,-0.14195
26820,27003,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,PZJKUTULWCBGQS-UHFFFAOYSA-N,-5.912,279.86302,-41.65585,509.04946,6.02165,-1098.91356,-0.19905,-0.15744,-1098.95606,-0.20615,-0.17102,1704.769325034,-1149.97394,-0.16505,-0.13101
26821,27004,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4,PZNDAANQHAJKFU-UHFFFAOYSA-N,-5.439,377.43039,-34.52501,638.72741,7.08589,-2743.65966,-0.23263,-0.19739,-2743.69296,-0.23588,-0.19462,3921.851796953,-1249.23604,-0.20023,-0.15892
26822,27005,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,QBBSKBJLPDMSOL-UHFFFAOYSA-N,-4.717,300.14076,-48.14251,533.10152,6.21904,-1094.67389,-0.16711,-0.13205,-1094.72945,-0.17978,-0.15037,1866.903139715,-1149.97766,-0.16092,-0.12659
26823,27006,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,QEYALBWPLIYICW-UHFFFAOYSA-N,-5.711,291.26899,-23.22338,523.65157,6.14149,-1270.03832,-0.21505,-0.17666,-1270.0587,-0.22888,-0.18297,1855.734606728,-1815.38264,-0.22478,-0.18744
26824,27007,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,QGCJPRPBGTZQJF-UHFFFAOYSA-N,-5.577,386.93919,-42.2792,665.25967,7.30364,-2743.67477,-0.23846,-0.19894,-2743.71588,-0.23873,-0.1934,3676.796422941,-1098.91537,-0.20144,-0.16002
26825,27008,Nc1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,QGKPRGMUDVZSRI-UHFFFAOYSA-N,-4.935,389.31333,-69.43404,671.62005,7.35583,-1815.38166,-0.22523,-0.18665,-1815.44651,-0.23614,-0.19273,3367.4777788,-1149.96854,-0.17138,-0.1336
26826,27009,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,QGZHHDURFAJVMS-UHFFFAOYSA-N,-4.742,318.6782,-57.39735,557.52897,6.41951,-1205.27709,-0.16863,-0.12947,-1205.34247,-0.18037,-0.14835,2156.871674542,-3367.07304,-0.24571,-0.20632
26827,27010,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,QHJOOYOAWINCTB-UHFFFAOYSA-N,-3.835,302.21389,-49.28234,538.35632,6.26217,-1094.66443,-0.16273,-0.13066,-1094.72242,-0.17575,-0.15022,1850.454431852,-1174.08454,-0.20542,-0.1634
26828,27011,c1c(F)c(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,QHURYIGNNCWCAB-UHFFFAOYSA-N,-5.632,276.58129,-34.06293,501.88525,5.96286,-1023.75408,-0.20021,-0.16234,-1023.78832,-0.21827,-0.17421,1574.867319135,-1170.89182,-0.21372,-0.17505
26829,27012,Oc1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,QHVNLROHHYNUDI-UHFFFAOYSA-N,-3.242,298.88344,-48.83811,535.86078,6.24169,-1094.66904,-0.17819,-0.13701,-1094.72402,-0.18698,-0.15698,1858.282725895,-1815.38757,-0.22605,-0.1902
26830,27013,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,QIANAZJQSSWRAO-UHFFFAOYSA-N,-4.891,283.46428,-38.27074,514.49017,6.0663,-984.05531,-0.18844,-0.14498,-984.09775,-0.20434,-0.16409,1574.68619989,-1270.03928,-0.21613,-0.17875
26831,27014,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,QINLCBBLBDATDM-UHFFFAOYSA-N,-1.249,292.87552,-52.82141,527.20775,6.17067,-1324.39568,-0.19303,-0.15259,-1324.4526,-0.20175,-0.16674,2161.441613562,-1438.60786,-0.21846,-0.17902
26832,27015,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,QIWYENJTFYKAGG-UHFFFAOYSA-N,-5.956,365.83242,-59.86035,636.01858,7.06366,-1626.99572,-0.22144,-0.18258,-1627.0503,-0.23237,-0.18876,2916.212059454,-4613.90065,-0.28009,-0.2409
26833,27016,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,QJDOVFUYSLFAHQ-UHFFFAOYSA-N,-3.664,318.7324,-57.46981,557.84825,6.42213,-1205.2915,-0.1641,-0.12398,-1205.35912,-0.17986,-0.14407,2163.357598046,-1324.39052,-0.19025,-0.15182
26834,27017,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,QJLAMAVWKUEJAO-UHFFFAOYSA-N,-4.847,343.54756,-50.30263,604.11317,6.80182,-1438.61759,-0.22108,-0.18408,-1438.66273,-0.23205,-0.18988,2419.527873931,-2380.53076,-0.2304,-0.19601
26835,27018,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,QKDOIKYWOVQDLT-UHFFFAOYSA-N,-4.747,292.03947,-22.66259,525.83815,6.15943,-1270.04052,-0.21592,-0.1781,-1270.0601,-0.22822,-0.18359,1840.132062446,-1626.98934,-0.22057,-0.18272
26836,27019,c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,QKMCMXZIBUEEGI-UHFFFAOYSA-N,-4.582,341.70664,-50.60027,599.05099,6.76028,-1438.60755,-0.21765,-0.17924,-1438.65346,-0.23021,-0.1868,2470.639038757,-1205.28022,-0.16646,-0.12806
26837,27020,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,QKWRJFKEIHWMBR-UHFFFAOYSA-N,-2.901,291.61973,-21.88647,530.06264,6.1941,-1270.03826,-0.21676,-0.1778,-1270.0561,-0.22834,-0.18303,1832.990351901,-1815.37848,-0.22461,-0.18589
26838,27021,Oc1c(O)c(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,QKZKSDROZOPVLN-UHFFFAOYSA-N,-2.65,523.11799,-54.57184,843.94352,8.77006,-5237.27543,-0.26889,-0.23306,-5237.33113,-0.25493,-0.21594,8594.559743392,-1149.98194,-0.16563,-0.12676
26839,27022,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,QLBLYFGANFSATR-UHFFFAOYSA-N,-3.898,285.43244,-44.70086,513.05818,6.05455,-1174.07926,-0.19902,-0.15828,-1174.12606,-0.20796,-0.16865,1854.736077358,-1438.60859,-0.21898,-0.17902
26840,27023,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,QLGXTJPEXWTQHI-UHFFFAOYSA-N,-3.41,422.18709,-46.60227,715.08555,7.71255,-3367.07537,-0.24478,-0.20645,-3367.12197,-0.24242,-0.19897,4759.137449047,-1094.6591,-0.17798,-0.13778
26841,27024,c1c(O)c(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,QLQPFPOLIUDPMU-UHFFFAOYSA-N,-3.588,293.37967,-43.59218,524.85883,6.1514,-1039.36057,-0.16873,-0.13643,-1039.41043,-0.1804,-0.15522,1714.689789292,-1270.037,-0.21593,-0.17633
26842,27025,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,QNOMWOZHYQWNRB-UHFFFAOYSA-N,-5.913,280.17371,-44.18526,511.13859,6.0388,-1098.91466,-0.20059,-0.15884,-1098.96061,-0.21508,-0.17344,1700.758276228,-1626.99625,-0.22298,-0.18442
26843,27026,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QPGWHZIKCXCVMF-UHFFFAOYSA-N,-1.422,382.29587,-35.31773,651.24715,7.18864,-2743.6761,-0.24097,-0.20875,-2743.70964,-0.23916,-0.20095,3902.562055525,-1071.7434,-0.20956,-0.17202
26844,27027,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,QPLFYPQHBONLIS-UHFFFAOYSA-N,-3.429,493.95663,-56.62314,826.33907,8.62558,-4613.88385,-0.27274,-0.23636,-4613.94141,-0.25787,-0.21707,7231.70571273,-1098.91594,-0.199,-0.15924
26845,27028,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,QQLJWUNGKUDRMY-UHFFFAOYSA-N,-4.319,310.14464,-20.16212,554.31912,6.39317,-1567.4772,-0.22645,-0.18723,-1567.49272,-0.23394,-0.18787,2291.57271698,-1170.89206,-0.21158,-0.17511
26846,27029,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,QSSHZIBIFASSLE-UHFFFAOYSA-N,-5.831,380.26128,-38.23708,652.85791,7.20186,-2743.67855,-0.24515,-0.20538,-2743.71499,-0.24273,-0.19675,3771.812789467,-1023.76073,-0.20548,-0.16414
26847,27030,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(N)c4N,QTMUSDHEVLZYII-UHFFFAOYSA-N,-4.547,428.73937,-46.54128,719.83966,7.75156,-3367.09037,-0.25279,-0.2176,-3367.13643,-0.24237,-0.20257,4734.627338988,-1094.67563,-0.17001,-0.13187
26848,27031,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,QTTRFSMXBZLNAP-UHFFFAOYSA-N,-3.64,290.3815,-43.00896,516.32108,6.08133,-1249.24196,-0.19808,-0.16004,-1249.28623,-0.20301,-0.16867,2011.278386678,-1438.60289,-0.21749,-0.17893
26849,27032,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,QUPQPVGWTCPEQX-UHFFFAOYSA-N,-5.926,302.16245,-49.81291,540.46934,6.27951,-1094.67059,-0.17444,-0.13241,-1094.72937,-0.18929,-0.15288,1852.642564636,-1094.67566,-0.17824,-0.13115
26850,27033,OS(=O)(=O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,QUWQLSQEGULQLI-UHFFFAOYSA-N,-2.386,291.24564,-22.78488,524.27263,6.14659,-1270.03756,-0.21455,-0.17694,-1270.05736,-0.22885,-0.18335,1859.603025962,-1369.18675,-0.21885,-0.18078
26851,27034,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,QVNIGAGFVXOXHP-UHFFFAOYSA-N,-4.17,365.51691,-60.35708,627.81343,6.99632,-1626.99091,-0.219,-0.18222,-1627.04697,-0.23093,-0.18942,2969.733204849,-1270.04582,-0.21638,-0.17913
26852,27035,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,QVYQONSQBXHAFS-UHFFFAOYSA-N,-4.598,317.57169,-40.55685,562.3446,6.45903,-1250.21958,-0.21538,-0.17609,-1250.25615,-0.22885,-0.18416,2034.537154297,-1098.91363,-0.19904,-0.15744
26853,27036,c1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,QWCONWAECYJXPJ-UHFFFAOYSA-N,-3.289,305.26247,-20.22572,546.79165,6.33139,-1468.33022,-0.22459,-0.18504,-1468.34626,-0.23207,-0.18675,2127.697682674,-2743.65942,-0.23267,-0.19742
26854,27037,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,QWNXQYFZGCJTRQ-UHFFFAOYSA-N,-1.227,285.39187,-36.73319,513.7505,6.06023,-984.04869,-0.18284,-0.14541,-984.08935,-0.19298,-0.16115,1577.348139009,-1094.67375,-0.16708,-0.13204
26855,27038,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,QWQWXTJDXZJKON-UHFFFAOYSA-N,-5.645,417.03039,-40.60406,697.2167,7.5659,-3367.0862,-0.24624,-0.20726,-3367.12561,-0.24116,-0.19643,4799.702169454,-1270.0383,-0.21508,-0.1767
26856,27039,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(cc4)C(=O)O,QYXWTPBLVHVAEH-UHFFFAOYSA-N,-2.921,383.94937,-36.34369,641.33338,7.10728,-2743.68032,-0.24291,-0.20876,-2743.71578,-0.2365,-0.19708,3814.451519265,-2743.67451,-0.23838,-0.19892
26857,27040,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,QZGSSVHUGRBPMW-UHFFFAOYSA-N,-1.666,313.29,-51.64644,552.70354,6.37991,-1149.96531,-0.16406,-0.13286,-1150.02381,-0.17692,-0.15319,1987.698832403,-1815.38169,-0.2253,-0.1867
26858,27041,c1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,QZUFYDPEYSNNMJ-UHFFFAOYSA-N,-3.661,389.34675,-41.56012,663.11257,7.28602,-2743.67685,-0.23861,-0.19862,-2743.71762,-0.23809,-0.1926,3696.833303378,-1205.27721,-0.16863,-0.12944
26859,27042,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,QZVHOODSTDXXTB-UHFFFAOYSA-N,-4.709,298.81482,-21.12206,537.55528,6.25559,-1369.18592,-0.22083,-0.18212,-1369.20286,-0.22976,-0.18515,1969.049386005,-1094.66434,-0.16272,-0.13061
26860,27043,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,RBANLXNRFHDKLV-UHFFFAOYSA-N,-3.909,394.44706,-43.86468,672.9434,7.36669,-2743.68455,-0.25329,-0.21729,-2743.7276,-0.24283,-0.20324,3702.092440675,-1023.75388,-0.20019,-0.16237
26861,27044,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,RBDIWHLDPJRVCF-UHFFFAOYSA-N,-3.584,304.88346,-21.02303,544.20454,6.31016,-1468.33389,-0.22279,-0.18479,-1468.35114,-0.23184,-0.187,2139.316089834,-1094.6689,-0.1782,-0.13698
26862,27045,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,RCEZBVATBJIWCW-UHFFFAOYSA-N,-4.558,298.93027,-21.87063,534.61989,6.2315,-1369.19118,-0.21938,-0.18129,-1369.2097,-0.2305,-0.18533,1991.728622019,-984.05511,-0.18848,-0.14506
26863,27046,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,RCIIKSMQGGPRMN-UHFFFAOYSA-N,-4.992,286.36246,-22.2529,520.13687,6.11264,-1170.89461,-0.21287,-0.17583,-1170.91356,-0.22647,-0.18262,1693.111193844,-1324.39566,-0.19302,-0.15264
26864,27047,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4,RCTWFIWVCNDFHO-UHFFFAOYSA-N,-5.46,381.96163,-36.25323,646.17,7.14697,-2743.67807,-0.2431,-0.20666,-2743.71307,-0.23776,-0.19607,3827.452873347,-1626.99583,-0.22144,-0.18259
26865,27048,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,RGAORDQNCKAFRB-UHFFFAOYSA-N,-1.25,343.44219,-50.56364,597.71862,6.74934,-1438.61117,-0.21854,-0.18217,-1438.6572,-0.22962,-0.18852,2469.98241475,-1205.29158,-0.16411,-0.12407
26866,27049,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,RHVMHTXLMSEMNO-UHFFFAOYSA-N,-3.464,294.38977,-38.31723,522.66905,6.13343,-1039.35948,-0.18292,-0.14396,-1039.4019,-0.19244,-0.16003,1721.319252568,-1438.61769,-0.22108,-0.18409
26867,27050,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,RNCODKRHQVUXLP-UHFFFAOYSA-N,-4.13,304.98087,-20.65387,543.52071,6.30455,-1468.33248,-0.22371,-0.18396,-1468.34911,-0.23262,-0.18643,2142.418625149,-1270.04051,-0.21581,-0.17804
26868,27051,Fc1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,ROGJJLVXYCTYIQ-UHFFFAOYSA-N,-5.594,278.68868,-22.8427,504.10314,5.98106,-1071.73717,-0.20806,-0.17093,-1071.75786,-0.22514,-0.18068,1584.299264784,-1438.60763,-0.21769,-0.17922
26869,27052,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,RSISYUBZDUTUNQ-UHFFFAOYSA-N,-3.423,285.15424,-22.51972,517.78605,6.09335,-1170.89052,-0.21244,-0.17477,-1170.90976,-0.22645,-0.1819,1697.534095638,-1270.03824,-0.21674,-0.17782
26870,27053,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4N,RTMSTTALHVDJHH-UHFFFAOYSA-N,-4.653,367.25764,-60.07867,640.92005,7.10389,-1627.00162,-0.22462,-0.18713,-1627.05671,-0.2347,-0.19221,2852.552510758,-5237.27546,-0.2689,-0.23306
26871,27054,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,RTSXCRNZWDGGJQ-UHFFFAOYSA-N,-3.804,364.66182,-60.20526,635.26557,7.05748,-1627.00078,-0.22324,-0.18558,-1627.05611,-0.23467,-0.19164,2905.325025289,-1174.07903,-0.19898,-0.15833
26872,27055,c1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,RUFPFJMJEVJARJ-UHFFFAOYSA-N,-5.953,425.46202,-42.35378,712.72912,7.69321,-3367.08839,-0.26299,-0.2245,-3367.13034,-0.24787,-0.20514,4904.230408817,-3367.07549,-0.24475,-0.20646
26873,27056,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,RVQDXOQLAIYCKO-UHFFFAOYSA-N,-0.953,298.42444,-21.70687,533.42695,6.22171,-1369.18623,-0.2186,-0.18151,-1369.20478,-0.22974,-0.18577,1997.354232231,-1039.36061,-0.16874,-0.1365
26874,27057,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,RVWIIIIJAINBMK-UHFFFAOYSA-N,-3.649,293.69219,-48.13283,522.8923,6.13526,-1324.41155,-0.20805,-0.1612,-1324.46106,-0.21099,-0.16775,2169.105989512,-1098.9147,-0.2007,-0.15891
26875,27058,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,RWNIMKCPEZCRLS-UHFFFAOYSA-N,-4.118,297.70614,-22.58223,533.26772,6.22041,-1369.18681,-0.21906,-0.17954,-1369.20578,-0.23079,-0.1841,1994.635079108,-2743.67601,-0.24098,-0.20874
26876,27059,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,RZWYZVTWGGHICE-UHFFFAOYSA-N,-4.944,397.73228,-43.33403,672.4564,7.3627,-2743.68298,-0.25559,-0.21821,-2743.72634,-0.24337,-0.20195,3748.459142942,-4613.88344,-0.27272,-0.23631
26877,27060,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,SAHFGILBDDLOEZ-UHFFFAOYSA-N,-4.101,292.444,-22.27688,527.95402,6.1768,-1270.04724,-0.21622,-0.17897,-1270.06613,-0.22877,-0.18409,1836.539735463,-1567.47713,-0.22648,-0.1873
26878,27061,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,SAIHEMBVVSKTDG-UHFFFAOYSA-N,-3.456,285.57999,-22.60095,519.41934,6.10676,-1170.89667,-0.21268,-0.17513,-1170.91581,-0.22663,-0.1821,1692.472200177,-2743.67836,-0.24515,-0.20541
26879,27062,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,SAOSWKDFHWOYMH-UHFFFAOYSA-N,-5.021,365.25942,-60.21326,634.90549,7.05453,-1626.99333,-0.22204,-0.18464,-1627.04894,-0.23257,-0.19036,2894.077343593,-3367.09037,-0.25279,-0.21762
26880,27063,O=C(O)c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,SBMYQKFTVNBIQH-UHFFFAOYSA-N,-4.44,288.25247,-45.41602,516.73324,6.08471,-1249.247,-0.20373,-0.16102,-1249.29331,-0.20822,-0.16941,2011.592033589,-1249.24178,-0.1981,-0.16012
26881,27064,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SCFYFKHIKYJXJJ-UHFFFAOYSA-N,-1.005,302.12251,-44.36082,533.54903,6.22272,-1094.67281,-0.17225,-0.13665,-1094.72361,-0.18431,-0.15515,1871.365318163,-1094.67046,-0.17447,-0.13244
26882,27065,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,SCHBWQIEAQJHMV-UHFFFAOYSA-N,-4.901,362.97135,-60.03323,635.78598,7.06175,-1626.99785,-0.22227,-0.18302,-1627.05322,-0.23524,-0.19027,2893.136644208,-1270.03754,-0.21464,-0.17706
26883,27066,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SCSCDGUOZBOMGF-UHFFFAOYSA-N,-1.011,430.60198,-46.73647,720.628,7.75803,-3367.09244,-0.25213,-0.21902,-3367.13945,-0.24061,-0.2029,4729.711612142,-1626.99104,-0.21899,-0.18219
26884,27067,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(N)c4N,SCZBKWVTIUZQRF-UHFFFAOYSA-N,-4.714,291.62485,-22.3121,527.8603,6.17603,-1270.03918,-0.21667,-0.17762,-1270.05762,-0.2283,-0.18284,1828.902664258,-1250.21968,-0.21537,-0.17608
26885,27068,Fc1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,SFIXMNXVMZIXIH-UHFFFAOYSA-N,-5.626,279.50319,-22.40103,504.80269,5.9868,-1071.73516,-0.20873,-0.17122,-1071.75568,-0.22535,-0.18113,1584.414849938,-1468.33001,-0.22458,-0.1851
26886,27069,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(N)c4N,SFUTXXXMLDFYRS-UHFFFAOYSA-N,-4.57,367.68608,-60.01276,640.44353,7.09998,-1627.00399,-0.22288,-0.18535,-1627.05813,-0.23308,-0.19079,2876.286668414,-984.04867,-0.18286,-0.14543
26887,27070,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,SFUXFYODJTWXLV-UHFFFAOYSA-N,-5.917,294.49646,-45.99196,533.51956,6.22247,-1039.35042,-0.1825,-0.14029,-1039.40255,-0.19058,-0.16262,1685.706960516,-3367.08618,-0.24628,-0.20726
26888,27071,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,SFWNATNJWTUJKX-UHFFFAOYSA-N,-4.164,551.53478,-58.04341,863.35293,8.92934,-5860.67077,-0.28541,-0.24624,-5860.73043,-0.26731,-0.22396,10128.448081663,-2743.68003,-0.24296,-0.20884
26889,27072,Oc1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,SGASFSCQJOTTLQ-UHFFFAOYSA-N,-3.391,386.83265,-41.99764,668.23925,7.32809,-2743.67509,-0.23882,-0.19724,-2743.71633,-0.23988,-0.19239,3693.376682047,-1149.96536,-0.16406,-0.13286
26890,27073,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,SIOQYOPMYBKCBL-UHFFFAOYSA-N,-4.898,295.42458,-39.73486,525.28871,6.15492,-1039.35813,-0.17098,-0.13991,-1039.40234,-0.18161,-0.15702,1716.585342891,-2743.67668,-0.23862,-0.1986
26891,27074,OS(=O)(=O)c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,SJCYAKCQCVMJBC-UHFFFAOYSA-N,-3.978,275.59157,-31.48522,504.28887,5.98258,-928.7374,-0.19187,-0.1527,-928.77082,-0.19988,-0.16846,1437.041214822,-1369.18572,-0.22082,-0.18213
26892,27075,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,SKMNBZYBGBSPLP-UHFFFAOYSA-N,-5.378,283.104,-40.20999,509.33174,6.02397,-1174.08669,-0.2014,-0.16182,-1174.12655,-0.20657,-0.17039,1870.899729554,-2743.68405,-0.25323,-0.21732
26893,27076,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(N)c4N,SKOPQUHOGQDCMZ-UHFFFAOYSA-N,-4.732,347.83187,-33.73329,600.49871,6.77216,-2120.27167,-0.2442,-0.20545,-2120.30401,-0.24056,-0.19616,2900.988261514,-1468.33367,-0.22279,-0.18482
26894,27077,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,SLNKIRKGTXJJIG-UHFFFAOYSA-N,-0.992,279.59455,-35.08311,503.17273,5.97342,-1098.92223,-0.205,-0.16449,-1098.95699,-0.22067,-0.17351,1725.778663104,-1369.19095,-0.21942,-0.18135
26895,27078,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,SLXWRYYSFZDRTI-UHFFFAOYSA-N,-5.623,284.35919,-23.09518,515.42007,6.07393,-1170.88838,-0.21151,-0.17349,-1170.90842,-0.22699,-0.18139,1712.202475612,-1170.89445,-0.21297,-0.17592
26896,27079,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,SPCOJNSPFCTINY-UHFFFAOYSA-N,-4.72,422.10143,-42.66458,721.38857,7.76427,-3367.09317,-0.26379,-0.22256,-3367.13493,-0.25318,-0.20689,4881.823133727,-2743.67785,-0.24307,-0.20665
26897,27080,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,SPQDCWAIWZZPTB-UHFFFAOYSA-N,-5.794,336.88046,-51.15172,594.26592,6.72101,-1438.60264,-0.2171,-0.17799,-1438.65019,-0.23169,-0.18696,2485.126368672,-1438.61128,-0.21851,-0.18216
26898,27081,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,SPXXUNQYHYVGKD-UHFFFAOYSA-N,-1.013,277.49167,-36.85166,503.78968,5.97849,-1098.92443,-0.20853,-0.16299,-1098.96045,-0.21417,-0.17336,1724.621970486,-1039.35955,-0.18305,-0.14411
26899,27082,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,SQECQYOTYUGHSI-UHFFFAOYSA-N,-3.92,449.85046,-45.07888,746.88561,7.97352,-3990.4855,-0.25301,-0.2148,-3990.53011,-0.24656,-0.20267,5888.418164364,-1468.33233,-0.22372,-0.18398
26900,27083,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,SQZPAQFYFBPDIQ-UHFFFAOYSA-N,-5.442,285.58272,-45.78844,514.59173,6.06714,-1174.07922,-0.20306,-0.16,-1174.12754,-0.21138,-0.17161,1849.032732344,-1071.73692,-0.20807,-0.17098
26901,27084,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4O,SRMBXQGEWUHEFH-UHFFFAOYSA-N,-4.414,292.31601,-21.35322,527.92087,6.17653,-1270.03736,-0.2164,-0.17932,-1270.05496,-0.22783,-0.1843,1834.514719115,-1170.89022,-0.21242,-0.17481
26902,27085,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,SSOQVYKSYDVFCZ-UHFFFAOYSA-N,-4.461,383.69952,-69.8697,661.2515,7.27074,-1815.37135,-0.22182,-0.18498,-1815.43648,-0.23228,-0.19177,3496.506455319,-1627.00176,-0.2246,-0.18711
26903,27086,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,SUAIRGNXAWIPOT-UHFFFAOYSA-N,-5.77,301.16445,-50.74791,541.7532,6.29004,-1094.66074,-0.17378,-0.13567,-1094.71833,-0.18365,-0.15677,1835.489310434,-1627.00088,-0.22325,-0.18561
26904,27087,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,SUMVPVILSNJYSV-UHFFFAOYSA-N,-4.563,297.23708,-48.16318,527.19293,6.17055,-1324.39284,-0.19285,-0.15594,-1324.44425,-0.19921,-0.1668,2140.20038886,-3367.08833,-0.263,-0.22451
26905,27088,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,SURCMCGKEOYTCP-UHFFFAOYSA-N,-1.184,299.93986,-47.60939,533.2956,6.22064,-1094.6775,-0.17466,-0.13434,-1094.73243,-0.18856,-0.15327,1871.962851346,-1369.18604,-0.21857,-0.18154
26906,27089,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,SVGJSLCAQPIIHC-UHFFFAOYSA-N,-5.558,290.02046,-51.86344,524.30484,6.14685,-1249.22664,-0.19288,-0.15051,-1249.28366,-0.20231,-0.1673,2000.939904121,-1324.4112,-0.20814,-0.16131
26907,27090,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,SVOVBXWHGRITBX-UHFFFAOYSA-N,-3.159,288.31902,-49.18935,520.19199,6.1131,-1249.24243,-0.20428,-0.1592,-1249.2942,-0.21027,-0.17219,1994.461441186,-1369.1865,-0.21916,-0.17962
26908,27091,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,SWAVAMSDQNCOQY-UHFFFAOYSA-N,-0.987,298.0014,-21.29561,535.81239,6.24129,-1369.18453,-0.21959,-0.18151,-1369.20205,-0.22993,-0.18528,1986.338897406,-2743.68269,-0.25553,-0.2182
26909,27092,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4,SWIDCUTZLCEVEA-UHFFFAOYSA-N,-4.155,285.87815,-22.20669,518.24506,6.09712,-1170.88877,-0.21296,-0.17483,-1170.90776,-0.22641,-0.18211,1698.303075365,-1270.04725,-0.21623,-0.17902
26910,27093,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,SYNOWIGIUOKIKT-UHFFFAOYSA-N,-5.338,387.88055,-69.59319,671.18999,7.3523,-1815.38082,-0.22654,-0.18832,-1815.44551,-0.23609,-0.19319,3353.67814936,-1170.89636,-0.21276,-0.1752
26911,27094,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SYOLSUTVHXCQQR-UHFFFAOYSA-N,-1.021,359.22319,-44.49944,632.65052,7.03602,-2120.26447,-0.22616,-0.1915,-2120.30843,-0.23159,-0.1908,2675.28822274,-1626.99344,-0.22205,-0.18466
26912,27095,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,SZDWVWLCUFFRGZ-UHFFFAOYSA-N,-1.236,341.63748,-50.89084,599.00906,6.75993,-1438.6088,-0.21779,-0.18035,-1438.65487,-0.22982,-0.1876,2468.500361235,-1249.24668,-0.20378,-0.16119
26913,27096,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,SZQFJRBVWHUXCZ-UHFFFAOYSA-N,-1.578,484.8258,-48.65569,784.39948,8.28139,-4613.88183,-0.26327,-0.23011,-4613.93114,-0.24968,-0.21383,7322.773535404,-1094.67271,-0.17237,-0.1365
26914,27097,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,TUGNPRISMCNOEQ-UHFFFAOYSA-N,-4.63,285.6015,-23.14165,516.40681,6.08203,-1170.89112,-0.21219,-0.1741,-1170.91149,-0.22679,-0.18181,1707.144401089,-1626.99793,-0.22226,-0.18302
26915,27098,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4,TUIGABSFDGHJDY-UHFFFAOYSA-N,-4.475,283.46063,-37.6005,505.38872,5.99161,-1174.09099,-0.20374,-0.16409,-1174.12774,-0.20774,-0.17039,1883.652967784,-3367.09243,-0.25209,-0.21894
26916,27099,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,TVZLVAJZRSVNFC-UHFFFAOYSA-N,-4.051,298.04024,-21.45174,539.83854,6.27433,-1369.18792,-0.22041,-0.1818,-1369.20499,-0.2297,-0.18479,1968.229605706,-1270.03916,-0.21663,-0.17765
26917,27100,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,TWPKUVGKIJHTAF-UHFFFAOYSA-N,-4.131,301.13203,-50.87735,537.14954,6.25226,-1094.67796,-0.17095,-0.13157,-1094.73703,-0.18613,-0.15126,1863.390249479,-1071.73503,-0.20871,-0.17123
26918,27101,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,TWZVJJYHUUGBJR-UHFFFAOYSA-N,-4.879,290.04775,-45.46931,519.49121,6.10735,-1249.23739,-0.19575,-0.15775,-1249.28484,-0.20218,-0.16862,1998.872754316,-1627.00412,-0.22291,-0.18543
26919,27102,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,TYALERLIJOUKKP-UHFFFAOYSA-N,-3.421,419.78789,-39.88085,692.14873,7.52431,-3367.07742,-0.25155,-0.21509,-3367.11718,-0.2437,-0.20188,4900.604404834,-1039.35052,-0.18252,-0.14033
26920,27103,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,TYFDLMCSEMLQGM-UHFFFAOYSA-N,-4.902,285.57407,-40.16764,520.76917,6.11783,-984.04507,-0.18481,-0.14479,-984.09064,-0.19701,-0.16452,1556.027009186,-2743.67455,-0.23883,-0.19724
26921,27104,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,TYFZVWGXCDTIEZ-UHFFFAOYSA-N,-4.655,285.41886,-21.2624,517.14912,6.08812,-1170.88084,-0.21234,-0.17496,-1170.89875,-0.22627,-0.18242,1711.286820927,-1039.35818,-0.17098,-0.13988
26922,27105,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,UALHKDBPUNXNLE-UHFFFAOYSA-N,-3.04,285.59017,-22.56191,516.34669,6.08154,-1170.89191,-0.21226,-0.17471,-1170.91164,-0.22711,-0.1821,1708.644871407,-928.7372,-0.19193,-0.15276
26923,27106,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UEBAHJKSTWJNEW-UHFFFAOYSA-N,-0.972,490.67711,-51.909,789.69183,8.32482,-4613.88558,-0.2807,-0.2425,-4613.93897,-0.26172,-0.21877,7380.479863651,-1174.08619,-0.20143,-0.16183
26924,27107,c1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,UELFQZQAAMXPAT-UHFFFAOYSA-N,-4.935,286.97011,-38.77408,511.85159,6.04465,-1174.07919,-0.20152,-0.1617,-1174.11889,-0.21661,-0.1702,1858.017674978,-2120.27157,-0.24424,-0.20547
26925,27108,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,UFDWMVRKBPHTPT-UHFFFAOYSA-N,-4.663,317.49714,-41.06415,557.00458,6.41521,-1250.21436,-0.21395,-0.17519,-1250.25202,-0.22739,-0.18374,2080.048564994,-1098.92228,-0.20497,-0.16446
26926,27109,c1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,UFLBMCCNRKYSRL-UHFFFAOYSA-N,-3.59,278.65544,-22.88466,508.43277,6.01659,-1071.74202,-0.20828,-0.17149,-1071.76211,-0.22469,-0.18083,1568.583964666,-1170.88804,-0.21161,-0.17354
26927,27110,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,UFVCHAWGUQNFEP-UHFFFAOYSA-N,-4.729,315.6905,-40.9834,564.61584,6.47767,-1250.21909,-0.21542,-0.17589,-1250.25614,-0.22967,-0.18452,2028.811889111,-3367.09316,-0.2638,-0.22258
26928,27111,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4C(=O)O,UGLAAHVTUDCOPM-UHFFFAOYSA-N,-3.209,295.7543,-47.68358,524.7914,6.15084,-1324.40023,-0.19149,-0.15708,-1324.45026,-0.19718,-0.16562,2153.776523218,-1438.60272,-0.21706,-0.17796
26929,27112,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(c4)O,UGSAZASLPRFWRO-UHFFFAOYSA-N,-4.184,285.91782,-22.02442,514.83975,6.06917,-1170.88512,-0.21233,-0.17492,-1170.90467,-0.22655,-0.18261,1714.417302611,-1098.92448,-0.20839,-0.16296
26930,27113,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,UGSFHVDIEQPEMH-UHFFFAOYSA-N,-4.864,465.72505,-51.49212,763.33183,8.10849,-3990.49017,-0.25823,-0.22602,-3990.5431,-0.24451,-0.2077,5868.537999737,-3990.48518,-0.25305,-0.21477
26931,27114,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,UGYIOZFGYGDYFF-UHFFFAOYSA-N,-1.335,408.79738,-76.12081,689.96826,7.50641,-2003.77546,-0.23862,-0.20572,-2003.84627,-0.23958,-0.20225,3936.08204329,-1174.07906,-0.20309,-0.16007
26932,27115,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,UHHGCVJZRMMNQP-UHFFFAOYSA-N,-3.932,304.26394,-47.17746,539.33602,6.27021,-1094.66424,-0.1714,-0.13624,-1094.71777,-0.1835,-0.1548,1849.375005085,-1270.03737,-0.21636,-0.17933
26933,27116,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,UIDYJUWFCGGHLF-UHFFFAOYSA-N,-5.547,271.24827,-31.57042,496.99661,5.92274,-948.58818,-0.19826,-0.15965,-948.61939,-0.21511,-0.17449,1437.178597636,-1815.37133,-0.22185,-0.18503
26934,27117,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(c4)C(=O)O,UIMQDQUWLCPYPI-UHFFFAOYSA-N,-3.465,293.3514,-21.98347,529.33341,6.18812,-1270.0444,-0.21779,-0.17802,-1270.06306,-0.22847,-0.18345,1836.218870523,-1094.66064,-0.17379,-0.13572
26935,27118,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,ULBLVXRVPQEYEE-UHFFFAOYSA-N,-5.905,394.87167,-43.91851,674.39801,7.37863,-2743.68374,-0.25362,-0.21588,-2743.72702,-0.24326,-0.20202,3704.675807726,-1324.3926,-0.19284,-0.15589
26936,27119,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,UOCZJTALFFTYTC-UHFFFAOYSA-N,-3.89,283.18699,-39.32984,508.48362,6.01701,-1174.08766,-0.20347,-0.1619,-1174.12707,-0.20862,-0.16989,1874.775233319,-1094.6773,-0.17467,-0.13434
26937,27120,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UOEWFJJOWQCDGO-UHFFFAOYSA-N,-1.011,350.45396,-31.31711,596.88397,6.74249,-2120.27218,-0.24403,-0.20664,-2120.30239,-0.23667,-0.1951,2887.263506978,-1249.22639,-0.19289,-0.15055
26938,27121,c1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,UOPIPTJGWQCOSX-UHFFFAOYSA-N,-3.278,293.99201,-47.68021,521.056,6.12019,-1324.4078,-0.19014,-0.15735,-1324.45672,-0.195,-0.1644,2166.75202136,-1249.24234,-0.20423,-0.15919
26939,27122,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,USCUIFFWAPTWBV-UHFFFAOYSA-N,-2.615,399.32164,-49.08629,692.49963,7.52719,-2743.67981,-0.248,-0.20759,-2743.72846,-0.24495,-0.19947,3620.696595758,-1369.18425,-0.21958,-0.18154
26940,27123,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,UUTNFHBYIGRTKF-UHFFFAOYSA-N,-3.644,298.47586,-22.0782,536.4795,6.24676,-1369.1889,-0.2198,-0.18098,-1369.2071,-0.23011,-0.1847,1978.761941478,-1170.88859,-0.21293,-0.17485
26941,27124,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4N,UVEAHQYUKIYBFU-UHFFFAOYSA-N,-4.51,418.48647,-39.77076,710.66052,7.67623,-3367.0981,-0.24883,-0.2113,-3367.13618,-0.24391,-0.20044,4689.775136652,-1815.38084,-0.22671,-0.18842
26942,27125,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,UXMSNTDNHBPCEL-UHFFFAOYSA-N,-3.428,283.36567,-35.02953,509.51702,6.02549,-984.05696,-0.18038,-0.14443,-984.09721,-0.18985,-0.15945,1593.58640071,-2120.26411,-0.22619,-0.19152
26943,27126,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,UYMCFXMCEZTCKJ-UHFFFAOYSA-N,-4.724,407.07294,-79.88348,692.38868,7.52628,-2003.76263,-0.22403,-0.19052,-2003.8372,-0.23441,-0.1962,3969.798559478,-1438.6089,-0.21779,-0.18039
26944,27127,c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,UYUKAHYKKZDDBM-UHFFFAOYSA-N,-4.045,304.36812,-50.72081,543.87973,6.3075,-1094.65779,-0.16652,-0.13483,-1094.71538,-0.17878,-0.15623,1830.730104248,-4613.88164,-0.26333,-0.23017
26945,27128,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,UZNJLTXMZJJJHZ-UHFFFAOYSA-N,-4.842,309.88816,-53.94112,548.56073,6.34591,-1149.96488,-0.16616,-0.13243,-1150.0264,-0.17792,-0.15293,1997.543631064,-1170.89099,-0.21218,-0.17413
26946,27129,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4F,VCPCCWXRUNFBQW-UHFFFAOYSA-N,-5.828,292.05018,-22.48137,526.62644,6.1659,-1270.04063,-0.21674,-0.17732,-1270.05968,-0.22908,-0.183,1840.717557333,-1174.09037,-0.20377,-0.16409
26947,27130,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,VDOACHOIFJDICD-UHFFFAOYSA-N,-3.874,334.26098,-67.90285,578.49831,6.5916,-1315.88765,-0.15642,-0.12163,-1315.96441,-0.17041,-0.14232,2470.192573799,-1369.18763,-0.22036,-0.18176
26948,27131,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4,VDRBMSREZUWVPH-UHFFFAOYSA-N,-5.483,302.2231,-46.44369,533.99419,6.22637,-1094.67271,-0.17106,-0.13421,-1094.72617,-0.1831,-0.15105,1867.562919873,-1094.67767,-0.17095,-0.13153
26949,27132,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4,VFGUAQHWVIGFEJ-UHFFFAOYSA-N,-4.18,283.47573,-42.66164,510.32441,6.03212,-1174.08784,-0.20786,-0.16305,-1174.13131,-0.21539,-0.1724,1866.650168161,-1249.23722,-0.19579,-0.15794
26950,27133,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,VINLVWLADFYYHU-UHFFFAOYSA-N,-5.787,317.61186,-40.64354,569.49409,6.51771,-1250.22459,-0.21369,-0.17759,-1250.26059,-0.22745,-0.18528,1988.877868528,-3367.07741,-0.25157,-0.21509
26951,27134,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,VIUPCSSEXMAHLM-UHFFFAOYSA-N,-4.377,354.28076,-37.68493,614.24176,6.88494,-2120.26881,-0.23656,-0.19934,-2120.30566,-0.23535,-0.1932,2793.922999065,-984.0449,-0.18495,-0.14485
26952,27135,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,VLLMLLVKEYDHAU-UHFFFAOYSA-N,-4.871,394.51675,-44.32553,672.87484,7.36613,-2743.68417,-0.25438,-0.21571,-2743.72799,-0.24566,-0.20179,3752.390380169,-1170.88072,-0.21234,-0.17502
26953,27136,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,VMDKUHMFTKDLRQ-UHFFFAOYSA-N,-1.011,294.43009,-46.14105,532.91304,6.2175,-1039.34697,-0.1754,-0.14061,-1039.39852,-0.18445,-0.16186,1684.782563895,-1170.89163,-0.21226,-0.17474
26954,27137,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,VMDLPKHWYNPIPW-UHFFFAOYSA-N,-3.637,386.67815,-70.48673,670.68186,7.34813,-1815.38089,-0.22185,-0.18608,-1815.44655,-0.23438,-0.19301,3421.999085815,-4613.88524,-0.28081,-0.24251
26955,27138,Nc1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,VPXSVYQBBPWQPV-UHFFFAOYSA-N,-4.766,341.3705,-50.51293,605.56589,6.81374,-1438.61028,-0.22042,-0.18073,-1438.65655,-0.2332,-0.18791,2398.941464314,-1174.07923,-0.20151,-0.16177
26956,27139,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,VQPCIAQFMBCCPL-UHFFFAOYSA-N,-5.642,274.36705,-29.27051,495.97428,5.91435,-1023.7624,-0.20798,-0.16627,-1023.79011,-0.2201,-0.17532,1594.196115705,-1250.21447,-0.21392,-0.17518
26957,27140,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,VQPUVOVZWDAFCI-UHFFFAOYSA-N,-5.852,339.59994,-50.08834,593.82369,6.71738,-1438.60072,-0.21609,-0.17682,-1438.64715,-0.23027,-0.18627,2526.566110828,-1071.74177,-0.20838,-0.1716
26958,27141,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(O)c4O,VRGVFXRUCDNBPV-UHFFFAOYSA-N,-4.18,266.03136,-20.51977,483.25327,5.80995,-874.70347,-0.18353,-0.13789,-874.72544,-0.18796,-0.14619,1371.059876209,-1250.21914,-0.21539,-0.1759
26959,27142,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,VROSMCOWDWAVBV-UHFFFAOYSA-N,-1.238,363.17254,-58.07457,629.11187,7.00698,-1628.28976,-0.2076,-0.15769,-1628.34793,-0.20652,-0.15984,2978.39576274,-1324.40003,-0.19149,-0.15714
26960,27143,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,VSDDCQRLFXNDBB-UHFFFAOYSA-N,-5.014,360.02724,-62.62281,624.69709,6.97075,-1628.27145,-0.20665,-0.15801,-1628.3366,-0.2041,-0.15912,2987.720298623,-1170.88495,-0.2123,-0.17493
26961,27144,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,VSRCRBBVZAVJIN-UHFFFAOYSA-N,-6.009,486.01854,-50.15799,810.47564,8.49539,-4615.18351,-0.25541,-0.21418,-4615.24018,-0.22862,-0.18924,7228.548981521,-3990.48978,-0.25823,-0.226
26962,27145,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,VVYCIIUOACSTGT-UHFFFAOYSA-N,-1.502,340.17737,-35.15859,587.91818,6.66891,-2121.54419,-0.22259,-0.17922,-2121.58386,-0.20657,-0.16627,2984.401344168,-2003.77555,-0.23865,-0.20576
26963,27146,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,VWSINJWNYULDAE-UHFFFAOYSA-N,-3.466,283.08734,-45.01308,509.22707,6.02311,-1100.16401,-0.16995,-0.13238,-1100.21534,-0.17918,-0.14589,1767.185577917,-1094.66416,-0.17141,-0.1363
26964,27147,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4,VXTPNFFYDCXKAH-UHFFFAOYSA-N,-4.528,304.03379,-19.93247,541.55737,6.28844,-1469.60701,-0.20471,-0.15645,-1469.62835,-0.19751,-0.15346,2201.911567029,-948.58795,-0.19833,-0.15975
26965,27148,Nc1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,VXUFTKXHYPGXLM-UHFFFAOYSA-N,-4.952,310.22291,-44.99886,548.15443,6.34258,-1151.23021,-0.14988,-0.10977,-1151.28157,-0.16058,-0.12473,2074.033529109,-1270.04439,-0.21779,-0.17808
26966,27149,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,VZFKPZVQJOWWTO-UHFFFAOYSA-N,-4.163,381.44819,-64.79668,649.85127,7.17718,-1816.66714,-0.2073,-0.15836,-1816.73221,-0.2078,-0.16205,3577.658064744,-2743.68335,-0.25362,-0.21591
26967,27150,Nc1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,WAWKKULCKDMPRQ-UHFFFAOYSA-N,-5.0,408.59629,-78.18918,696.3283,7.55861,-2005.04519,-0.20894,-0.16595,-2005.12401,-0.20766,-0.1676,3993.829279594,-1174.08725,-0.20348,-0.16192
26968,27151,c1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,WBEBHAKRVCNHQM-UHFFFAOYSA-N,-4.6,285.64967,-19.60353,515.11224,6.07141,-1172.15338,-0.1944,-0.14889,-1172.17377,-0.19256,-0.15083,1764.405786249,-2120.272,-0.24398,-0.20656
26969,27152,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,WCACATUAONWROW-UHFFFAOYSA-N,-3.29,384.42443,-36.53056,659.47818,7.25619,-2744.96678,-0.21676,-0.1703,-2745.00637,-0.20897,-0.16499,3867.187813566,-1324.40722,-0.19017,-0.15741
26970,27153,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,WCKXADQDKFZSRV-UHFFFAOYSA-N,-3.561,316.19596,-38.29375,558.08301,6.42406,-1251.50678,-0.19769,-0.14909,-1251.54525,-0.1994,-0.15387,2092.438504718,-2743.67949,-0.24801,-0.2076
26971,27154,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)cc4N,WCLALXAQJCQLDU-UHFFFAOYSA-N,-4.485,388.21246,-40.37494,669.65076,7.33967,-2744.96852,-0.22201,-0.17512,-2745.01274,-0.20976,-0.16594,3786.366127302,-1369.18873,-0.21979,-0.18097
26972,27155,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)C(=O)O,WCSFBMBXHLRQNQ-UHFFFAOYSA-N,-4.054,285.47666,-41.93707,512.09293,6.04663,-1175.34275,-0.17643,-0.1303,-1175.38944,-0.18143,-0.13896,1898.617498873,-3367.09813,-0.24883,-0.21133
26973,27156,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,WDAFKKMKRHQUDV-UHFFFAOYSA-N,-5.919,292.20314,-20.50014,524.53957,6.14878,-1271.30941,-0.19589,-0.15405,-1271.33142,-0.19219,-0.15372,1898.938634307,-984.05691,-0.18039,-0.14435
26974,27157,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,WDFHMQSSBVULQM-UHFFFAOYSA-N,-3.871,284.98495,-20.69328,511.98044,6.04571,-1172.1541,-0.19389,-0.14737,-1172.17637,-0.19189,-0.14939,1765.504128078,-2003.76277,-0.22405,-0.19053
26975,27158,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,WDLCIZSZDCCRRK-UHFFFAOYSA-N,-5.902,278.59118,-20.33498,502.58493,5.9686,-1073.00858,-0.1904,-0.14491,-1073.03057,-0.19122,-0.14969,1640.830644847,-1094.65767,-0.1665,-0.13484
26976,27159,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WEUDJOBBUSBKRA-UHFFFAOYSA-N,-1.004,386.82242,-47.67337,661.37631,7.27177,-2744.96018,-0.23481,-0.19107,-2745.01463,-0.21359,-0.17223,3765.259909721,-1149.9644,-0.16617,-0.13247
26977,27160,c1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,WGDAPGMRPVXRCM-UHFFFAOYSA-N,-3.913,298.73363,-19.28305,534.58995,6.23126,-1370.46374,-0.2008,-0.15624,-1370.48402,-0.19564,-0.15474,2048.59451758,-1270.04062,-0.21673,-0.17734
26978,27161,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,WGMFXLNNKDOUKO-UHFFFAOYSA-N,-1.328,283.96929,-39.55382,509.10769,6.02213,-1175.34177,-0.17497,-0.14011,-1175.38462,-0.17826,-0.14532,1924.205907189,-1315.88783,-0.1565,-0.12184
26979,27162,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,WGQHHHAFZIQBIY-UHFFFAOYSA-N,-4.92,275.12235,-31.79739,496.47201,5.91843,-1025.02304,-0.17943,-0.13894,-1025.05824,-0.18277,-0.1458,1627.584619814,-1094.67274,-0.17102,-0.13417
26980,27163,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)cc4O,WHLQTVMHXPYNND-UHFFFAOYSA-N,-4.171,291.7632,-20.42804,524.56623,6.149,-1271.3075,-0.19712,-0.15169,-1271.32955,-0.19343,-0.15196,1901.945836877,-1174.08742,-0.20787,-0.16311
26981,27164,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,WHXXEXBPVKJEDF-UHFFFAOYSA-N,-1.251,291.38296,-37.29343,519.73471,6.10934,-1040.63621,-0.16067,-0.11195,-1040.67795,-0.1711,-0.1261,1773.263671397,-1250.22466,-0.21368,-0.17759
26982,27165,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,WIFJYFRJBCSFPF-UHFFFAOYSA-N,-1.012,280.48545,-39.82849,505.29301,5.99082,-1100.18815,-0.18157,-0.13042,-1100.23299,-0.18639,-0.139,1756.182633896,-2120.26842,-0.23653,-0.19936
26983,27166,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,WLOYSACFQCEJLU-UHFFFAOYSA-N,-5.629,339.7226,-48.76525,593.97113,6.71859,-1439.89211,-0.20171,-0.15368,-1439.94125,-0.20216,-0.15744,2510.369707134,-2743.68387,-0.25438,-0.21572
26984,27167,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,WMBLEBUDOWCXDZ-UHFFFAOYSA-N,-1.402,297.92973,-19.75133,531.07443,6.20241,-1370.45968,-0.19937,-0.15613,-1370.48105,-0.19486,-0.15531,2064.954874982,-1039.34709,-0.17539,-0.14066
26985,27168,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WMGSKFHQNCLRAW-UHFFFAOYSA-N,-1.331,311.54086,-46.11028,550.64226,6.363,-1151.22643,-0.15987,-0.10824,-1151.27915,-0.16935,-0.1236,2059.848816668,-1815.38081,-0.22186,-0.18609
26986,27169,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,WMHBAIGSEAFKIO-UHFFFAOYSA-N,-3.405,283.94816,-38.4747,509.42932,6.02477,-1175.34217,-0.17342,-0.13996,-1175.38438,-0.17652,-0.14526,1927.931500832,-1438.61036,-0.22041,-0.18074
26987,27170,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,WNJXSWUKGVDAAQ-UHFFFAOYSA-N,-4.947,313.9899,-38.19412,554.2857,6.3929,-1251.49026,-0.19218,-0.14649,-1251.52936,-0.19577,-0.15361,2137.23490508,-1023.76223,-0.20814,-0.16635
26988,27171,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,WNPJSXAGOLTKMM-UHFFFAOYSA-N,-5.81,286.56727,-48.06445,513.90111,6.06147,-1175.32766,-0.17009,-0.13471,-1175.38177,-0.17742,-0.14548,1915.935760655,-1438.6008,-0.21601,-0.17677
26989,27172,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,WNYTZWHXQNOHIL-UHFFFAOYSA-N,-3.624,280.83466,-38.72288,504.67852,5.98578,-1100.1759,-0.17433,-0.1358,-1100.21895,-0.18085,-0.1457,1786.425908143,-874.7035,-0.18354,-0.13786
26990,27173,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,WODKMESUDCTFGY-UHFFFAOYSA-N,-3.911,292.0215,-20.56406,523.29153,6.13853,-1271.31651,-0.1995,-0.14991,-1271.33846,-0.19563,-0.15044,1898.099891487,-1628.29005,-0.20768,-0.15777
26991,27174,c1c(F)c(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,WPCUDKNJPICSET-UHFFFAOYSA-N,-5.787,277.41402,-36.79017,500.84905,5.95435,-1025.01067,-0.1741,-0.1346,-1025.05213,-0.18146,-0.14597,1623.935259389,-1628.2717,-0.20673,-0.15806
26992,27175,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WPDGCEOHBATXCX-UHFFFAOYSA-N,-1.005,421.764,-51.05128,710.33949,7.6736,-3368.36245,-0.24198,-0.19953,-3368.42048,-0.2172,-0.17781,4841.80159126,-4615.18268,-0.25545,-0.21423
26993,27176,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,WPHHAFLRGWQUFN-UHFFFAOYSA-N,-4.622,297.89288,-18.41119,531.56565,6.20644,-1370.45031,-0.20056,-0.15549,-1370.46957,-0.19581,-0.15453,2066.327444337,-2121.54406,-0.22262,-0.17926
26994,27177,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WPIVCDQXWWXHJQ-UHFFFAOYSA-N,-1.329,319.37362,-52.88357,562.76928,6.46252,-1206.52315,-0.15202,-0.10921,-1206.5839,-0.16377,-0.12597,2190.216600376,-1100.16382,-0.16998,-0.1324
26995,27178,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,WQCDEARZAIWPMZ-UHFFFAOYSA-N,-1.379,360.99351,-59.0039,623.72968,6.96281,-1628.27386,-0.20337,-0.156,-1628.33439,-0.20404,-0.15982,2999.311344792,-1469.60694,-0.20473,-0.15649
26996,27179,c1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,WRPSLCBPRPQBHE-UHFFFAOYSA-N,-4.863,341.94615,-50.63389,602.45875,6.78824,-1439.8878,-0.20016,-0.15967,-1439.93857,-0.19783,-0.16126,2478.43369058,-1151.22999,-0.1499,-0.10975
26997,27180,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,WSWRTDYUJCPRPR-UHFFFAOYSA-N,-1.6,353.15898,-38.36261,604.01909,6.80105,-2121.54309,-0.20486,-0.15627,-2121.58549,-0.20413,-0.1579,2920.703515734,-1816.66777,-0.20731,-0.15841
26998,27181,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,WTAUFYBBDWAQID-UHFFFAOYSA-N,-5.971,362.49148,-62.42038,631.99088,7.03061,-1628.27239,-0.20836,-0.16036,-1628.33696,-0.20467,-0.16031,2943.026513875,-2005.04613,-0.20893,-0.16595
26999,27182,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,WTNAVVLCVOVFST-UHFFFAOYSA-N,-1.391,299.32973,-51.67989,534.09167,6.22717,-1400.81408,-0.16702,-0.12885,-1400.87246,-0.17344,-0.13799,2378.167699511,-1172.1534,-0.19443,-0.14892
27000,27183,Fc1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,WTXMSNBPKQSRQE-UHFFFAOYSA-N,-5.626,300.1147,-38.81074,532.60769,6.21499,-1095.92709,-0.15309,-0.11724,-1095.97083,-0.16219,-0.13102,1907.632870832,-2744.96669,-0.21684,-0.1704
27001,27184,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,WUAZFXGPQROTAK-UHFFFAOYSA-N,-5.837,310.71877,-47.40691,549.8297,6.35633,-1151.223,-0.15414,-0.11078,-1151.27734,-0.16462,-0.12619,2052.414711956,-1251.50718,-0.1977,-0.1491
27002,27185,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,WUTXETYJPZNURM-UHFFFAOYSA-N,-5.596,449.35037,-53.24093,743.92032,7.94919,-3991.77515,-0.26058,-0.22141,-3991.83787,-0.22754,-0.19031,6016.046382361,-2744.96847,-0.22198,-0.17511
27003,27186,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WUWSCTHNRGNANV-UHFFFAOYSA-N,-1.404,303.88425,-44.31806,542.18691,6.2936,-1095.90819,-0.1584,-0.11959,-1095.95921,-0.16889,-0.135,1890.657185932,-1175.34275,-0.17642,-0.13028
27004,27187,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,WUXWZNZXMJGCEB-UHFFFAOYSA-N,-3.87,429.06198,-84.39613,721.76022,7.76732,-2193.43873,-0.21157,-0.16452,-2193.52251,-0.21254,-0.16823,4601.793356588,-1271.30935,-0.19584,-0.15401
27005,27188,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,WXEKXDPCZRBMNC-UHFFFAOYSA-N,-4.939,285.64053,-41.94463,512.36582,6.04887,-1175.33674,-0.17454,-0.13415,-1175.38358,-0.17925,-0.14233,1897.205211589,-1172.15395,-0.19386,-0.14736
27006,27189,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4F,WXOIWRUUJGTPDL-UHFFFAOYSA-N,-5.618,285.91849,-44.53012,512.59198,6.05073,-1175.33469,-0.17162,-0.13145,-1175.38454,-0.17922,-0.1422,1921.785154588,-1073.00857,-0.1904,-0.1449
27007,27190,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,WYERFZCFLVMDNY-UHFFFAOYSA-N,-5.3,291.14586,-36.45907,518.03668,6.09541,-1040.62684,-0.15569,-0.11853,-1040.66695,-0.16386,-0.13108,1787.904762641,-2744.96007,-0.23479,-0.191
27008,27191,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,WYFDFDCCABRIAL-UHFFFAOYSA-N,-5.806,277.28384,-36.91098,500.91638,5.95491,-1025.01665,-0.17673,-0.13089,-1025.05827,-0.18428,-0.14256,1624.566030534,-1370.4635,-0.20082,-0.15624
27009,27192,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,XAPKWZGBZRVCIJ-UHFFFAOYSA-N,-4.026,407.10306,-82.95128,694.95655,7.54735,-2005.03881,-0.21182,-0.16919,-2005.1237,-0.20757,-0.16817,3968.336976649,-1175.34176,-0.17499,-0.14016
27010,27193,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,XEEFSWHYBMAEHH-UHFFFAOYSA-N,-3.84,275.0714,-30.48214,495.88015,5.91357,-1025.02469,-0.18062,-0.1379,-1025.05826,-0.18484,-0.14569,1645.097412831,-1025.02282,-0.17945,-0.13897
27011,27194,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,XETKDMSDIDKYAW-UHFFFAOYSA-N,-1.228,340.1494,-47.85283,594.26063,6.72096,-1439.89281,-0.1983,-0.15455,-1439.94052,-0.19962,-0.1593,2534.153560377,-1271.30747,-0.19713,-0.15167
27012,27195,c1cc(F)c(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4F,XEWDKDVGSBZKRR-UHFFFAOYSA-N,-5.888,294.30105,-47.55694,526.73745,6.16681,-1325.65446,-0.1695,-0.13337,-1325.70735,-0.17502,-0.14158,2230.660166051,-1040.63623,-0.16069,-0.11196
27013,27196,Oc1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,XGSVGUPFZOIVPV-UHFFFAOYSA-N,-3.11,296.58895,-53.8962,530.29642,6.19602,-1325.6426,-0.16545,-0.12998,-1325.70396,-0.17387,-0.14163,2209.722536366,-1100.18779,-0.18158,-0.13041
27014,27197,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,XHHZCMQJRZEYNU-UHFFFAOYSA-N,-5.699,285.65989,-20.32106,513.46256,6.05787,-1172.16377,-0.19341,-0.14965,-1172.18572,-0.19195,-0.15185,1763.820373906,-1439.89231,-0.20172,-0.15372
27015,27198,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,XHPJEMJGVLVUNT-UHFFFAOYSA-N,-1.422,489.79043,-51.04056,823.09905,8.59899,-4615.19954,-0.2632,-0.22377,-4615.25821,-0.23202,-0.19471,7262.634224964,-1370.45946,-0.19937,-0.15614
27016,27199,Fc1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,XJMQVEXWAOWYLW-UHFFFAOYSA-N,-5.886,388.10145,-64.46313,665.96488,7.30942,-1816.67961,-0.20755,-0.16024,-1816.74313,-0.20878,-0.16415,3470.35736548,-1151.22622,-0.15988,-0.10826
27017,27200,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4F,XJTJNEMZQWRKJE-UHFFFAOYSA-N,-5.574,359.46123,-45.12672,628.36163,7.00082,-2121.54248,-0.21367,-0.16599,-2121.59293,-0.20282,-0.1585,2738.469871145,-1175.34218,-0.17337,-0.13999
27018,27201,O=C(O)c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,XJYYDVKVBLCWQZ-UHFFFAOYSA-N,-3.688,284.71667,-34.89554,511.00298,6.03768,-985.304,-0.1709,-0.13161,-985.3431,-0.17729,-0.14372,1640.295342101,-1251.49043,-0.19221,-0.14652
27019,27202,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4O,XJZAYBQQXMRJKQ-UHFFFAOYSA-N,-3.405,300.65168,-41.57285,534.02583,6.22663,-1095.93426,-0.153,-0.11055,-1095.98178,-0.16392,-0.12592,1905.432705033,-1175.3277,-0.17014,-0.13476
27020,27203,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,XLHLTYRPQJFMRT-UHFFFAOYSA-N,-4.89,269.39726,-23.03292,487.20626,5.84239,-949.87024,-0.18493,-0.14008,-949.89491,-0.18747,-0.14594,1507.959079483,-1100.17553,-0.17434,-0.13583
27021,27204,O=C(O)c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,XMJYVHWZDAMLEA-UHFFFAOYSA-N,-3.829,317.04882,-53.22204,557.69378,6.42087,-1206.53238,-0.14828,-0.10738,-1206.59267,-0.16065,-0.12386,2192.300435823,-1271.31647,-0.1995,-0.14993
27022,27205,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XMLABAASUZZBAQ-UHFFFAOYSA-N,-1.331,403.03751,-53.12884,689.79987,7.50503,-2744.95899,-0.22162,-0.17279,-2745.01798,-0.20986,-0.16382,3684.366356657,-1025.01047,-0.17412,-0.13462
27023,27206,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4,XNHOCHIOWDSKAD-UHFFFAOYSA-N,-5.884,418.42874,-48.02676,698.41049,7.5757,-3368.36492,-0.2392,-0.19569,-3368.41904,-0.21922,-0.17809,4976.548825712,-3368.3624,-0.24197,-0.19952
27024,27207,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4,XNVZPEUTSSSJFK-UHFFFAOYSA-N,-5.297,292.4698,-37.40446,522.11463,6.12888,-1040.62233,-0.16573,-0.11815,-1040.66373,-0.17358,-0.13088,1775.837486766,-1370.45013,-0.20059,-0.15551
27025,27208,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)cc4C(=O)O,XNXLUNXFNHWOSG-UHFFFAOYSA-N,-3.871,279.60184,-19.79944,507.111,6.00574,-1073.01009,-0.19029,-0.14689,-1073.03092,-0.19067,-0.15076,1625.03644063,-1206.52322,-0.15204,-0.10932
27026,27209,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4,XOKVNZMSUVRGGI-UHFFFAOYSA-N,-4.873,290.86388,-44.33313,521.05981,6.12022,-1250.4906,-0.16927,-0.13096,-1250.54067,-0.17666,-0.14166,2075.213972571,-1628.27412,-0.20338,-0.15601
27027,27210,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XOSLPUVUPZPGHF-UHFFFAOYSA-N,-0.782,316.26455,-37.79468,558.94377,6.43112,-1251.50604,-0.19668,-0.14819,-1251.54382,-0.19815,-0.15332,2112.309962619,-1439.88815,-0.20019,-0.15969
27028,27211,c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,XPLAVHVFTMDTBL-UHFFFAOYSA-N,-1.465,361.85898,-57.49716,625.78934,6.97971,-1628.26708,-0.20019,-0.15686,-1628.32566,-0.20076,-0.16094,3032.925228144,-2121.54294,-0.20489,-0.15623
27029,27212,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4,XQSQIKAKTPCYCE-UHFFFAOYSA-N,-4.941,303.68372,-45.61372,542.86426,6.29916,-1095.9156,-0.16203,-0.11324,-1095.96805,-0.17285,-0.12921,1888.623580854,-1628.273,-0.20846,-0.16038
27030,27213,c1c(N)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,XRCRAENAQBJMEV-UHFFFAOYSA-N,-4.666,383.82259,-65.23149,655.93634,7.22712,-1816.67006,-0.20663,-0.15784,-1816.73502,-0.20864,-0.16259,3476.62252715,-1400.81403,-0.16706,-0.12886
27031,27214,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,XSNACWCEQIXEMR-UHFFFAOYSA-N,-3.932,434.75267,-54.92862,744.77107,7.95617,-3368.38156,-0.24347,-0.20239,-3368.44306,-0.22079,-0.18222,4830.395422717,-1095.92707,-0.15309,-0.11723
27032,27215,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,XTDQCHFUBQWMNZ-UHFFFAOYSA-N,-1.758,287.72022,-46.85621,516.41158,6.08207,-1175.32493,-0.16927,-0.1294,-1175.37808,-0.17798,-0.14215,1893.935269463,-1151.22263,-0.15416,-0.11073
27033,27216,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,XUTWDBVIICSVCV-UHFFFAOYSA-N,-4.122,492.75247,-58.80713,814.30268,8.5268,-4615.1885,-0.26441,-0.22422,-4615.25606,-0.23307,-0.19439,7252.436120547,-3991.77534,-0.26061,-0.22143
27034,27217,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(F)c4F,XWBKRGJSFRESTI-UHFFFAOYSA-N,-5.821,385.01915,-68.22611,659.8499,7.25924,-1816.66138,-0.20666,-0.16083,-1816.7308,-0.20624,-0.16364,3492.963626832,-1095.90814,-0.15843,-0.11961
27035,27218,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,XYHBRTLFTCRTHT-UHFFFAOYSA-N,-1.227,455.19096,-47.64732,787.59366,8.3076,-3991.79629,-0.25551,-0.21578,-3991.85072,-0.2266,-0.1889,6055.227424565,-2193.43915,-0.21164,-0.16463
27036,27219,O=C(O)c1c(C(=O)O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,XYMVPRRDQFYHLJ-UHFFFAOYSA-N,-3.758,310.95553,-48.06409,550.58032,6.36249,-1151.21446,-0.1511,-0.11537,-1151.26707,-0.16152,-0.13115,2051.256905745,-1175.33676,-0.17455,-0.13418
27037,27220,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(O)c4O,YBPDMVKRFJJZEZ-UHFFFAOYSA-N,-4.146,404.19926,-78.43534,684.94855,7.46522,-2005.04754,-0.21399,-0.16492,-2005.12795,-0.21077,-0.16513,4050.908859321,-1175.33472,-0.17161,-0.13141
27038,27221,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,YBZLVLOYYOOAJL-UHFFFAOYSA-N,-0.989,344.74734,-31.39913,599.68597,6.76549,-2121.55054,-0.21243,-0.16683,-2121.58447,-0.20146,-0.15974,2908.469841864,-1040.62687,-0.15569,-0.11859
27039,27222,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(c4)O,YCUDXBNIGOOIKB-UHFFFAOYSA-N,-3.89,298.57737,-20.6813,533.52358,6.22251,-1370.4596,-0.20005,-0.15625,-1370.48165,-0.19426,-0.15404,2035.987914063,-1025.01643,-0.17672,-0.13085
27040,27223,c1cc(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,YDOKVEOGJGLOGV-UHFFFAOYSA-N,-5.908,275.37367,-27.80041,497.72053,5.92868,-930.00378,-0.17619,-0.13468,-930.03433,-0.18113,-0.14499,1504.036362636,-2005.04012,-0.2118,-0.16921
27041,27224,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,YDPQGARJZGCEDR-UHFFFAOYSA-N,-3.16,303.77562,-44.73987,541.06798,6.28442,-1095.91547,-0.16097,-0.11288,-1095.96794,-0.17195,-0.12897,1891.543709979,-1025.02435,-0.18068,-0.13797
27042,27225,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(N)c4N,YFEFPKANIACIFT-UHFFFAOYSA-N,-4.899,278.99387,-21.61644,502.81222,5.97046,-1073.01169,-0.18965,-0.14551,-1073.03539,-0.18965,-0.14925,1621.799308411,-1439.89312,-0.1983,-0.15456
27043,27226,c1c(O)c(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,YFJHHWPEQUFEQA-UHFFFAOYSA-N,-3.29,361.91465,-57.98887,627.32627,6.99232,-1628.28443,-0.20793,-0.15829,-1628.34244,-0.20635,-0.15993,2967.929712891,-1325.65447,-0.1695,-0.13339
27044,27227,Nc1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4N,YGBDULKOPRJBJA-UHFFFAOYSA-N,-4.876,291.24027,-20.58215,520.6988,6.11726,-1271.30879,-0.19606,-0.15193,-1271.33134,-0.19314,-0.15284,1917.002221006,-1325.64264,-0.16544,-0.12997
27045,27228,c1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(O)c4O,YGHLQKXRTZFUGX-UHFFFAOYSA-N,-3.591,311.81871,-47.40794,553.27515,6.3846,-1151.22723,-0.15629,-0.10679,-1151.28158,-0.16842,-0.12333,2041.826186673,-1172.16373,-0.19344,-0.14967
27046,27229,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(O)c(O)c4O,YHSKKTXASQOCLQ-UHFFFAOYSA-N,-3.578,298.06353,-20.80312,533.77376,6.22456,-1370.46481,-0.2005,-0.15471,-1370.48734,-0.19522,-0.15328,2049.286337194,-4615.19904,-0.26319,-0.22378
27047,27230,Fc1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,YIICVBAALNMUOF-UHFFFAOYSA-N,-5.953,298.63797,-20.13801,534.78048,6.23282,-1370.46013,-0.20022,-0.15639,-1370.48165,-0.19445,-0.15422,2037.509855169,-1816.68005,-0.20761,-0.16031
27048,27231,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,YIOHWOGUDLIHLI-UHFFFAOYSA-N,-5.787,288.15533,-51.28494,518.05529,6.09556,-1175.32402,-0.16857,-0.12901,-1175.38221,-0.17773,-0.14224,1885.465501167,-2121.5424,-0.21372,-0.16601
27049,27232,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(C(=O)O)c(c4)C(=O)O,YJKKWWOTDQEVHD-UHFFFAOYSA-N,-3.55,294.72965,-40.24301,528.01729,6.17732,-1040.60839,-0.16119,-0.12164,-1040.65451,-0.16996,-0.1356,1754.429675535,-985.30407,-0.1709,-0.13163
27050,27233,OS(=O)(=O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,YJLFKMOQPFMHSP-UHFFFAOYSA-N,-2.716,363.14712,-58.69783,628.3483,7.00071,-1628.28931,-0.20769,-0.15767,-1628.3486,-0.20681,-0.1599,2972.513318129,-1095.93416,-0.15301,-0.11055
27051,27234,O=C(O)c(c1)cc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,YKNHMVPJQLGZDH-UHFFFAOYSA-N,-3.872,385.30791,-68.52062,663.31503,7.28768,-1816.669,-0.21163,-0.16245,-1816.73765,-0.20926,-0.16337,3422.783654373,-949.87009,-0.18493,-0.14005
27052,27235,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,YLOHCRSBDAJJCQ-UHFFFAOYSA-N,-1.002,298.70765,-18.92645,535.39319,6.23785,-1370.45597,-0.20216,-0.15548,-1370.47542,-0.19653,-0.15363,2041.713587626,-1206.53247,-0.14826,-0.10739
27053,27236,c1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)ccc4F,YMAPHBFZWOLXFY-UHFFFAOYSA-N,-5.793,292.80339,-35.19054,522.52167,6.13222,-1040.62157,-0.16713,-0.11863,-1040.66106,-0.17491,-0.13084,1779.840123805,-2744.95879,-0.22166,-0.1728
27054,27237,Oc1ccc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,YNCBDJQMQCLKEU-UHFFFAOYSA-N,-3.733,280.64487,-39.84088,505.80666,5.99504,-1100.182,-0.17741,-0.13433,-1100.22696,-0.18199,-0.14255,1754.857343661,-3368.36491,-0.23922,-0.1957
27055,27238,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)c(F)c4F,YPPNWTUSJFTJAB-UHFFFAOYSA-N,-5.969,316.04851,-40.5198,560.85911,6.44684,-1251.49006,-0.19428,-0.15219,-1251.53154,-0.19425,-0.15611,2110.422534144,-1040.62237,-0.16574,-0.11815
27056,27239,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)cc4N,YQQUSBSPOPRHPT-UHFFFAOYSA-N,-4.977,399.89578,-50.25157,675.6236,7.38869,-2744.95923,-0.21746,-0.16835,-2745.01446,-0.21042,-0.16358,3788.739969621,-1073.0101,-0.19036,-0.14693
27057,27240,Oc1c(O)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,YRIKGHZBPBXFKM-UHFFFAOYSA-N,-3.582,310.90449,-45.62824,550.37396,6.36079,-1151.22033,-0.15456,-0.11441,-1151.27264,-0.1648,-0.12971,2046.843674477,-1250.49055,-0.16925,-0.13097
27058,27241,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,YROQEINPQDRQNH-UHFFFAOYSA-N,-1.236,485.56483,-48.58222,805.21857,8.45225,-4615.19114,-0.25606,-0.21399,-4615.2462,-0.22986,-0.19006,7277.321746204,-1251.5064,-0.19666,-0.14818
27059,27242,c1cc(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,YSIXJHQBLSCZNI-UHFFFAOYSA-N,-4.483,304.84071,-19.07437,544.22701,6.31035,-1469.60404,-0.20337,-0.1601,-1469.62396,-0.19625,-0.15653,2196.210168771,-1628.2675,-0.20021,-0.15685
27060,27243,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)c(F)c4,YSSIDSWVIUYKSL-UHFFFAOYSA-N,-5.784,375.16418,-36.88434,635.98057,7.06335,-2744.93972,-0.2173,-0.17252,-2744.98084,-0.20426,-0.16369,3987.560665829,-1095.91535,-0.16201,-0.1132
27061,27244,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,YVMONJSFJXBJNO-UHFFFAOYSA-N,-5.809,386.05024,-64.55944,658.65566,7.24944,-1816.66845,-0.20344,-0.15784,-1816.73259,-0.20581,-0.16317,3521.659649504,-1816.67072,-0.20666,-0.15787
27062,27245,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YVRKDGHTAWBVLA-UHFFFAOYSA-N,-1.02,357.09575,-60.94609,619.20704,6.92569,-1628.26986,-0.21529,-0.17435,-1628.33305,-0.20591,-0.16801,3017.641837621,-3368.38151,-0.24349,-0.20239
27063,27246,c1cc(O)c(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)cc4,YYADYYYDRJYVGB-UHFFFAOYSA-N,-3.842,398.69966,-51.47501,686.23878,7.47581,-2744.96096,-0.22983,-0.18783,-2745.01833,-0.21042,-0.17201,3697.372490869,-1175.32497,-0.16931,-0.12945
27064,27247,c1ccc(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)ccc4,YYDGCPZWIAWMQH-UHFFFAOYSA-N,-3.898,310.28429,-48.65625,548.74378,6.34742,-1151.2236,-0.15505,-0.11108,-1151.27921,-0.16511,-0.12661,2049.011689192,-4615.18781,-0.26441,-0.22422
27065,27248,Fc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(F)cc4,YZDUHLHANMEGOA-UHFFFAOYSA-N,-5.428,421.88153,-49.49079,710.46717,7.67464,-3368.35616,-0.23071,-0.18449,-3368.41219,-0.21182,-0.16942,4826.986636583,-1816.66201,-0.20667,-0.16088
27066,27249,O=C(O)c(c1)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4C(=O)O,YZFHBBVAVZWCGR-UHFFFAOYSA-N,-3.921,327.63377,-52.48696,574.26402,6.55685,-1261.83311,-0.14925,-0.10485,-1261.89236,-0.16054,-0.12074,2370.700783812,-3991.79627,-0.25548,-0.21566
27067,27250,Oc1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)c(O)c(c4)O,YZHMXQYOEKIARF-UHFFFAOYSA-N,-3.242,340.19669,-47.79733,594.83081,6.72564,-1439.89534,-0.20138,-0.15405,-1439.94335,-0.20158,-0.1572,2519.682308072,-1151.21398,-0.15114,-0.11542
27068,27251,c1ccc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)c(F)cc4,ZCIZMUNOYWEDOE-UHFFFAOYSA-N,-5.803,459.36503,-44.52335,781.60007,8.25842,-3991.80684,-0.25021,-0.20729,-3991.85637,-0.22432,-0.18438,5922.425787276,-2005.0484,-0.2141,-0.1651
27069,27252,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZDGXCOQCIZJPSZ-UHFFFAOYSA-N,-0.994,359.3034,-44.07806,627.01709,6.98979,-2121.53975,-0.21014,-0.16639,-2121.58811,-0.19986,-0.16017,2741.495604539,-2121.55029,-0.21246,-0.18589
27070,27253,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,ZEBWMPNRSDVGOY-UHFFFAOYSA-N,-3.04,338.95606,-51.6232,594.45102,6.72252,-1439.88543,-0.20129,-0.15677,-1439.9383,-0.1994,-0.15872,2506.372455623,-1370.45932,-0.20007,-0.15626
27071,27254,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)cc(c4)N,ZEGFVLOXLNZLSS-UHFFFAOYSA-N,-4.944,292.62734,-20.05145,526.45674,6.16451,-1271.30756,-0.19725,-0.15377,-1271.32853,-0.19286,-0.15296,1888.309343007,-930.00383,-0.17621,-0.1347
27072,27255,c1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)O,ZFQFUKIDMVWENM-UHFFFAOYSA-N,-4.499,328.61013,-55.06047,576.88064,6.57833,-1261.82135,-0.15156,-0.10898,-1261.88395,-0.16286,-0.12539,2354.752413903,-1095.91524,-0.161,-0.11287
27073,27256,c1c(F)cc(F)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,ZHXXNVSTWDXLQC-UHFFFAOYSA-N,-5.794,291.98204,-52.89316,521.85586,6.12675,-1250.48206,-0.16562,-0.13451,-1250.54177,-0.17363,-0.1452,2056.360774895,-1073.01168,-0.18964,-0.1455
27074,27257,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,ZITFCEBKYONQLD-UHFFFAOYSA-N,-1.392,450.19599,-46.04166,757.02216,8.05671,-3991.78474,-0.24958,-0.20748,-3991.83693,-0.22429,-0.18409,6044.01250769,-1628.28474,-0.20793,-0.15828
27075,27258,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,ZKGHSCARSMVKDA-UHFFFAOYSA-N,-3.653,299.17235,-18.87834,537.07807,6.25168,-1370.45933,-0.20094,-0.15789,-1370.4787,-0.19515,-0.15551,2036.762595994,-1271.30874,-0.19606,-0.15195
27076,27259,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(S(=O)(=O)O)ccc4,ZKGJNXQUZMHZRZ-UHFFFAOYSA-N,-1.598,283.81145,-41.17788,509.12598,6.02228,-1175.35479,-0.18359,-0.13272,-1175.4012,-0.18627,-0.13884,1906.796755088,-1151.2269,-0.15631,-0.1068
27077,27260,Oc1c(O)cc(O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)cc(O)c4O,ZKIJXYSHYXKTNX-UHFFFAOYSA-N,-3.111,288.94531,-43.93544,517.83592,6.09376,-1250.50165,-0.17237,-0.13535,-1250.5503,-0.1768,-0.14157,2066.59314593,-1370.46457,-0.20049,-0.15469
27078,27261,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)S(=O)(=O)O,ZLGPYOUHFSPHFG-UHFFFAOYSA-N,-1.578,340.19013,-47.99791,594.14676,6.72003,-1439.89517,-0.20111,-0.15346,-1439.94351,-0.20115,-0.15677,2532.950014159,-1370.45984,-0.20027,-0.15641
27079,27262,c1c(F)c(F)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4F,ZLLRCPUDEVBHHW-UHFFFAOYSA-N,-5.905,286.33626,-48.02599,514.62228,6.06739,-1175.33552,-0.17299,-0.13243,-1175.39019,-0.17922,-0.14254,1901.510621426,-1175.32406,-0.1686,-0.12905
27080,27263,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,ZLQGGEPPVPEMRM-UHFFFAOYSA-N,-1.321,292.54892,-20.17335,526.52605,6.16508,-1271.31061,-0.19903,-0.15163,-1271.33152,-0.19473,-0.15124,1888.635744953,-1040.60847,-0.16116,-0.12159
27081,27264,Nc1ccc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,ZPBZTRUTUNKLAX-UHFFFAOYSA-N,-4.627,366.09682,-60.65936,638.83854,7.0868,-1628.27593,-0.20397,-0.16397,-1628.33689,-0.20037,-0.16416,2935.827473502,-1628.2898,-0.20771,-0.15767
27082,27265,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,ZPYPFJYVDHTGKM-UHFFFAOYSA-N,-2.922,364.23215,-54.73307,628.47987,7.00179,-1628.29669,-0.2045,-0.15553,-1628.35036,-0.20639,-0.15992,2991.910589671,-1816.6695,-0.21168,-0.16254
27083,27266,c1c(N)cc(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(N)c(c4)N,ZQQUQNFKWWSCRY-UHFFFAOYSA-N,-4.845,548.93858,-55.28064,882.11977,9.08336,-5861.98053,-0.26721,-0.22865,-5862.0443,-0.24081,-0.20335,10245.315258167,-1370.45578,-0.2022,-0.15549
27084,27267,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,ZQZJXXRMLAZIKT-UHFFFAOYSA-N,-4.852,310.15424,-49.39002,547.89174,6.34042,-1151.23069,-0.14325,-0.10861,-1151.28699,-0.15533,-0.12523,2056.601277725,-1040.62156,-0.16713,-0.11859
27085,27268,Fc1c(F)ccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(F)cc(F)c4,ZRDSODPSRBLLNM-UHFFFAOYSA-N,-5.888,407.34165,-77.7246,693.35451,7.5342,-2005.05075,-0.21012,-0.16524,-2005.12822,-0.20797,-0.16668,4021.338295035,-1100.18186,-0.17749,-0.13442
27086,27269,Nc1c(N)c(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)c(N)c(N)c4N,ZSDOGWJYZYJAEK-UHFFFAOYSA-N,-4.178,284.77925,-21.6087,510.75526,6.03565,-1172.16735,-0.19472,-0.14592,-1172.19115,-0.19292,-0.14868,1765.590036311,-1251.49041,-0.19431,-0.1522
27087,27270,c1cc(N)c(N)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(N)ccc4N,ZSXZJNZETNQPNE-UHFFFAOYSA-N,-4.979,302.35804,-44.374,538.11826,6.26021,-1095.91977,-0.15232,-0.11413,-1095.97072,-0.16359,-0.12955,1901.48282864,-2744.95902,-0.2175,-0.16836
27088,27271,Oc1cc(O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4O,ZTLQIYUIFAKBCI-UHFFFAOYSA-N,-3.921,291.2376,-20.86291,522.09707,6.12873,-1271.30944,-0.19603,-0.15206,-1271.33248,-0.19288,-0.15284,1913.130054982,-1151.22021,-0.15462,-0.11451
27089,27272,c1cc(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,ZUFWVMDZUDGEEI-UHFFFAOYSA-N,-4.013,427.26846,-46.22601,749.6711,7.99638,-3368.3836,-0.23936,-0.19576,-3368.43524,-0.21827,-0.17781,4841.547962094,-4615.19066,-0.25609,-0.21402
27090,27273,c1ccc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)S(=O)(=O)O,ZVABOQZWMVERQB-UHFFFAOYSA-N,-2.392,301.16219,-44.45697,535.16664,6.23599,-1095.94164,-0.15624,-0.10333,-1095.99304,-0.16922,-0.12029,1902.978097844,-1469.60401,-0.20335,-0.16011
27091,27274,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4S(=O)(=O)O,ZVLBJEPQOCGSMU-UHFFFAOYSA-N,-1.454,298.12199,-19.84133,533.91216,6.2257,-1370.45485,-0.20168,-0.15393,-1370.47568,-0.19607,-0.15239,2048.879131227,-2744.93961,-0.21726,-0.17244
27092,27275,c1c(N)c(N)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(c4)N,ZWCALLUZZXMYKZ-UHFFFAOYSA-N,-4.908,385.88414,-67.62587,662.61852,7.28196,-1816.66997,-0.20828,-0.1632,-1816.73715,-0.20659,-0.16483,3453.183759978,-1816.66918,-0.20342,-0.15786
27093,27276,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)ccc(C(=O)O)c4C(=O)O,ZYIRPDKPLXMWKJ-UHFFFAOYSA-N,-3.444,293.05983,-37.81255,524.04873,6.14475,-1040.62169,-0.15811,-0.11621,-1040.66557,-0.16752,-0.13048,1756.508337267,-2744.96083,-0.22985,-0.18785
27094,27277,O=C(O)c(c1)c(C(=O)O)cc(c12)N=C(C2=O)C(C3=O)=Nc(c34)cc(cc4)C(=O)O,ZZBOOAOCPHTPOW-UHFFFAOYSA-N,-4.035,524.09184,-51.40823,864.95478,8.94249,-5238.59625,-0.26327,-0.22323,-5238.6548,-0.23635,-0.19821,8743.780816463,-1151.22344,-0.15508,-0.11113
27095,27278,Oc1cccc(c12)N=C(C2=O)C(C3=O)=Nc(c34)c(O)ccc4,ZZDIHVMBWBIOFZ-UHFFFAOYSA-N,-4.436,294.75006,-42.97579,527.28234,6.17129,-1040.60353,-0.16037,-0.12725,-1040.65167,-0.169,-0.14196,1766.300355085,-3368.35603,-0.23075,-0.18452
27096,27279,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N=C(C2=O)C(C3=O)=Nc(c34)cccc4,ZZHMTNYRNLFLEL-UHFFFAOYSA-N,-3.526,310.44294,-46.21038,549.4234,6.35299,-1151.23966,-0.15508,-0.10266,-1151.29261,-0.1668,-0.11923,2058.812087958,-1261.83307,-0.1493,-0.10484
27097,27280,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,COHYTHOBJLSHDF-BUHFOSPRSA-N,-4.777,302.45245,-45.5984,537.28851,6.2534,-1095.91847,-0.14751,-0.11399,-1095.97149,-0.15802,-0.1295,1903.728794551,-1439.89557,-0.20141,-0.15407
27098,27281,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,AAJNPPYBBYQBRZ-BUHFOSPRSA-N,-3.375,301.56711,-40.9725,535.4742,6.23851,-1095.92223,-0.16111,-0.11622,-1095.96844,-0.17037,-0.1302,1912.424056313,-3991.8069,-0.25025,-0.20729
27099,27282,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(C(=O)O)c4C(=O)O,ACTDYXMFFHHJIR-BUHFOSPRSA-N,-3.461,299.29494,-41.50783,530.75113,6.19975,-1095.93169,-0.1557,-0.11412,-1095.97779,-0.16496,-0.1281,1914.090412659,-2121.53957,-0.21013,-0.16636
27100,27283,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ADYRKGPUNGTPSF-MDZDMXLPSA-N,-0.791,286.00095,-20.36748,515.75533,6.07669,-1172.16127,-0.19464,-0.14929,-1172.18274,-0.19251,-0.15086,1752.453449938,-1439.88579,-0.20135,-0.15677
27101,27284,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,AGYKENOCWCSTGB-OUKQBFOZSA-N,-1.561,451.877,-41.25248,767.61987,8.14368,-3991.78802,-0.23752,-0.1924,-3991.83254,-0.22014,-0.17735,6011.279136337,-1271.30755,-0.19725,-0.15376
27102,27285,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,AHTKYKBTUCOFRN-BUHFOSPRSA-N,-3.947,339.99337,-48.57529,595.74724,6.73316,-1439.89061,-0.20138,-0.15412,-1439.93977,-0.20187,-0.15765,2505.64570158,-1261.82137,-0.15155,-0.10901
27103,27286,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,AIICGIRVNJJAHU-BUHFOSPRSA-N,-5.519,304.33801,-53.22006,543.34237,6.30309,-1475.96933,-0.16505,-0.12892,-1476.02904,-0.17139,-0.13786,2535.513385508,-1250.48169,-0.16563,-0.13453
27104,27287,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,AJESKLLODPOFAG-BUHFOSPRSA-N,-4.892,298.22552,-19.79907,533.8932,6.22554,-1370.45179,-0.19975,-0.15607,-1370.47283,-0.1941,-0.1541,2048.221537667,-3991.78492,-0.24958,-0.20746
27105,27288,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ALARLNZQGKDFFM-BUHFOSPRSA-N,-2.731,406.93278,-74.86758,687.57368,7.48676,-2005.06878,-0.21278,-0.16142,-2005.14287,-0.2136,-0.16508,4005.832891311,-1370.45914,-0.2009,-0.15789
27106,27289,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ALCIXVWOULHIMP-BUHFOSPRSA-N,-2.494,415.56753,-42.21838,714.15397,7.7049,-3368.38269,-0.24068,-0.19859,-3368.43015,-0.21866,-0.17837,4908.293747408,-1175.35477,-0.1836,-0.13272
27107,27290,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,ALCQGNHMYFWXBL-BUHFOSPRSA-N,-5.751,302.07918,-42.75228,537.91756,6.25857,-1095.92159,-0.15526,-0.1146,-1095.97047,-0.16617,-0.13014,1889.515206017,-1250.50149,-0.17239,-0.13536
27108,27291,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ALTURLRGVHXRKQ-OUKQBFOZSA-N,-1.167,523.71026,-56.50237,845.59029,8.78357,-5238.59417,-0.26581,-0.22678,-5238.65867,-0.23853,-0.20023,8737.169192106,-1439.89551,-0.20112,-0.15346
27109,27292,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,AMUWPVRNMSFEFB-BUHFOSPRSA-N,-3.566,280.17681,-36.0815,503.73437,5.97803,-1100.18342,-0.17818,-0.13338,-1100.2236,-0.18345,-0.1423,1777.441208289,-1175.33552,-0.17298,-0.13242
27110,27293,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,ANLPJOISHUEFBL-BUHFOSPRSA-N,-1.33,318.09404,-53.57008,559.93568,6.43926,-1206.52613,-0.14294,-0.11048,-1206.58692,-0.15482,-0.12686,2203.113008532,-1271.31062,-0.19904,-0.15164
27111,27294,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,APMSUGFMVDTZFZ-VAWYXSNFSA-N,-3.761,293.79423,-37.05374,525.62446,6.15768,-1040.60928,-0.1682,-0.12374,-1040.65135,-0.17549,-0.13652,1766.18578217,-1628.27634,-0.204,-0.16401
27112,27295,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,APTHKDAVXXLLFU-BUHFOSPRSA-N,-5.759,338.24192,-45.09712,588.25206,6.67165,-1439.89759,-0.19652,-0.14875,-1439.94222,-0.20122,-0.15626,2577.651291826,-1628.297,-0.20449,-0.15552
27113,27296,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,AQBIVTUVFIXUNW-BUHFOSPRSA-N,-5.724,285.58854,-44.8094,513.37527,6.05715,-1175.34366,-0.17774,-0.1295,-1175.39391,-0.18267,-0.13881,1891.02868916,-1151.23058,-0.14326,-0.10862
27114,27297,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,AQCYTHQWPLYEGO-BUHFOSPRSA-N,-5.355,277.41241,-37.68891,501.18,5.95707,-1025.00982,-0.17321,-0.13456,-1025.05225,-0.18037,-0.14594,1627.482103046,-2005.05161,-0.21009,-0.16529
27115,27298,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,ATPQQXYZEAKROV-OUKQBFOZSA-N,-1.426,289.71301,-46.63552,518.6222,6.10021,-1250.49395,-0.16935,-0.13784,-1250.54536,-0.17445,-0.14511,2076.451811106,-1172.16728,-0.19475,-0.14595
27116,27299,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,AUOSIOAKFUUCIZ-BUHFOSPRSA-N,-5.743,272.93843,-21.07403,494.71031,5.90397,-973.86099,-0.18818,-0.14062,-973.88336,-0.18993,-0.14639,1487.035802975,-1095.91935,-0.15234,-0.11412
27117,27300,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,AWAUXFCMPFTLOV-OUKQBFOZSA-N,-3.837,312.51941,-48.43695,554.16272,6.39189,-1151.21447,-0.16061,-0.1129,-1151.27012,-0.17062,-0.12876,2044.95172482,-1271.30939,-0.19601,-0.15204
27118,27301,c1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,AYPFKIIXTDMZAG-BUHFOSPRSA-N,-3.934,386.9222,-46.88829,660.8717,7.26762,-2744.95841,-0.23279,-0.19037,-2745.01146,-0.21176,-0.17233,3779.072825961,-3368.38339,-0.23935,-0.19576
27119,27302,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,AZHFXOQDPHUUOJ-BUHFOSPRSA-N,-5.761,285.27041,-20.31048,513.33827,6.05685,-1172.15756,-0.19307,-0.14933,-1172.17959,-0.19162,-0.15159,1768.524764434,-1095.94153,-0.15626,-0.10329
27120,27303,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,AZTPQIRVPGWKLF-BUHFOSPRSA-N,-4.628,271.70642,-27.9793,491.89201,5.88084,-949.8579,-0.17898,-0.13572,-949.88888,-0.18528,-0.14613,1504.00781792,-1370.45463,-0.20166,-0.15393
27121,27304,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,AZWJONWXVRIITJ-BUHFOSPRSA-N,-3.733,366.29636,-54.66309,633.15596,7.04017,-1628.30782,-0.20876,-0.15743,-1628.36085,-0.2096,-0.16066,2943.920373108,-1816.6705,-0.20834,-0.16325
27122,27305,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,BAKGSXHEJDXYTD-BUHFOSPRSA-N,-3.69,271.58304,-29.44702,492.14691,5.88294,-949.8625,-0.18135,-0.1329,-949.89508,-0.1871,-0.1426,1488.747238295,-1040.62176,-0.15812,-0.11616
27123,27306,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,BBYXDMGVVYLHRB-BUHFOSPRSA-N,-5.801,362.5012,-61.80993,630.63752,7.0195,-1628.26939,-0.20423,-0.16243,-1628.33211,-0.20128,-0.16319,2964.215558688,-5238.59647,-0.26329,-0.22329
27124,27307,c1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,BEFRSDYGYOBZKC-BUHFOSPRSA-N,-4.917,405.34153,-75.1876,686.19217,7.47542,-2005.05024,-0.21068,-0.16284,-2005.126,-0.21043,-0.16536,4052.103372279,-1040.60364,-0.16038,-0.12725
27125,27308,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,BFCDZMBBJLNRIY-OUKQBFOZSA-N,-3.713,283.35965,-32.25093,507.99119,6.01297,-985.31403,-0.16173,-0.12564,-985.34998,-0.16801,-0.1364,1644.560390901,-1151.23947,-0.15513,-0.10269
27126,27309,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,BGKJKTMCDFHEBB-BUHFOSPRSA-N,-3.517,409.81972,-74.1733,696.02505,7.55612,-2005.05148,-0.20646,-0.16206,-2005.12532,-0.2084,-0.16678,4022.845846405,-1095.91806,-0.14749,-0.11401
27127,27310,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,BHGWVFUPJFCZMD-BUHFOSPRSA-N,-3.828,290.91824,-48.64798,521.57298,6.12443,-1250.4944,-0.16978,-0.1267,-1250.54985,-0.17805,-0.13834,2063.775923859,-1095.92203,-0.16114,-0.1162
27128,27311,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,BJYFZGYAAUSOBD-BUHFOSPRSA-N,-4.0,337.07801,-51.80459,589.86391,6.68488,-1439.87705,-0.20013,-0.15386,-1439.93125,-0.19869,-0.15612,2550.375761966,-1095.93154,-0.15571,-0.11415
27129,27312,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,BKVBLONAIBWZOA-BUHFOSPRSA-N,-5.757,297.8131,-19.75288,530.56271,6.19821,-1370.46232,-0.20112,-0.15416,-1370.48366,-0.19642,-0.15369,2065.925669845,-1172.16127,-0.19465,-0.14929
27130,27313,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,BKXNKMDGPGVMRI-BUHFOSPRSA-N,-3.91,312.67308,-32.15586,555.57315,6.40346,-1498.12229,-0.19727,-0.15275,-1498.15722,-0.19385,-0.15326,2027.254262943,-3991.7881,-0.23754,-0.19241
27131,27314,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BNDFJLNZNNEOKK-VAWYXSNFSA-N,-1.088,292.51578,-20.5113,524.99277,6.1525,-1271.31987,-0.19775,-0.15245,-1271.34178,-0.19396,-0.15238,1892.711245343,-1439.89095,-0.20132,-0.15411
27132,27315,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,BOPVKRGFUKRJRB-BUHFOSPRSA-N,-5.529,309.60055,-29.30105,545.02211,6.31687,-1498.12352,-0.19644,-0.14931,-1498.15527,-0.19579,-0.15205,2100.722791967,-1475.96934,-0.16506,-0.12893
27133,27316,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,BPCWDSAAJJSNAY-BUHFOSPRSA-N,-4.728,292.04229,-30.84639,524.44847,6.14803,-1063.10446,-0.19325,-0.14614,-1063.13639,-0.19372,-0.1504,1698.403255827,-1370.45157,-0.19971,-0.15605
27134,27317,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,BPWQKLBLMGEMQX-BUHFOSPRSA-N,-3.436,339.92012,-48.21924,595.35971,6.72998,-1439.88805,-0.19815,-0.15455,-1439.9363,-0.19942,-0.15922,2503.703617435,-2005.0694,-0.21276,-0.16139
27135,27318,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,BQOXQGMLMGIXBV-BUHFOSPRSA-N,-3.891,363.11264,-57.79373,628.91998,7.0054,-1628.28715,-0.20428,-0.1582,-1628.34454,-0.20376,-0.16136,2979.663710903,-3368.38256,-0.24068,-0.19859
27136,27319,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,BRDGWWJWIJCSFT-BUHFOSPRSA-N,-1.793,294.45587,-48.35406,524.72124,6.15027,-1325.65626,-0.1696,-0.13557,-1325.70975,-0.17401,-0.14209,2209.860974059,-1095.92152,-0.15532,-0.11469
27137,27320,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,BRGMWHITAVRYIY-BUHFOSPRSA-N,-3.594,299.03145,-49.38882,532.1314,6.21108,-1400.81697,-0.17008,-0.13084,-1400.87196,-0.1747,-0.13834,2366.209421054,-5238.59465,-0.26585,-0.22685
27138,27321,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BRKAIKSWEFMEES-BQYQJAHWSA-N,-0.853,385.13187,-64.81437,655.69612,7.22515,-1816.67987,-0.20647,-0.1572,-1816.74416,-0.2085,-0.16206,3524.171997837,-1100.18312,-0.17817,-0.13338
27139,27322,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4O,BRYHZWIPGNYUMC-CMDGGOBGSA-N,-3.196,382.91121,-68.49898,655.33125,7.22216,-1816.66761,-0.20987,-0.16005,-1816.73697,-0.20862,-0.16211,3481.99204764,-1206.52623,-0.14294,-0.11045
27140,27323,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(N)c4N,BVFLGKPTHKQNTM-BUHFOSPRSA-N,-4.784,296.52659,-53.21541,529.67503,6.19092,-1325.64445,-0.16456,-0.13087,-1325.7043,-0.17311,-0.14185,2206.255517334,-1040.60935,-0.16819,-0.12372
27141,27324,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,BYDMDKPZAVMNKR-BUHFOSPRSA-N,-4.908,295.95713,-50.02031,528.52253,6.18146,-1325.64921,-0.16656,-0.12662,-1325.70582,-0.17485,-0.13832,2215.677945189,-1439.89783,-0.19653,-0.14874
27142,27325,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BYSNDTCIXQKTOM-ZHACJKMWSA-N,-0.822,291.54637,-52.5073,522.8343,6.13478,-1250.48763,-0.16753,-0.13004,-1250.54779,-0.17589,-0.1417,2057.898203303,-1175.34365,-0.17777,-0.12956
27143,27326,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,BZJUSYFIJRSXKP-BUHFOSPRSA-N,-4.752,282.43151,-41.87585,509.08739,6.02196,-1100.17215,-0.17382,-0.12998,-1100.21922,-0.18174,-0.14231,1756.94408191,-1025.0096,-0.17325,-0.13457
27144,27327,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,CAIGTAYLSYXOBR-BUHFOSPRSA-N,-2.329,427.90931,-88.4486,722.66156,7.77472,-2193.43163,-0.21595,-0.17054,-2193.52154,-0.21182,-0.16933,4569.353635098,-1250.49387,-0.16938,-0.13789
27145,27328,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,CALSCRRAGNTTBJ-VAWYXSNFSA-N,-3.76,363.69201,-58.41841,631.21636,7.02425,-1628.28006,-0.20529,-0.15832,-1628.3389,-0.20436,-0.1605,2960.98836479,-973.86101,-0.18817,-0.14064
27146,27329,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,CAZLSUGDLIBTFA-OUKQBFOZSA-N,-3.889,457.98179,-54.35438,768.32638,8.14948,-3991.78156,-0.25462,-0.21395,-3991.84347,-0.22756,-0.1888,6058.893512366,-1151.21435,-0.16065,-0.11296
27147,27330,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,CBGMLGLNKZUCER-BUHFOSPRSA-N,-4.58,490.7296,-52.34569,797.70641,8.3906,-4615.18708,-0.25557,-0.2155,-4615.24609,-0.23222,-0.19371,7464.606482565,-2744.95832,-0.23283,-0.19042
27148,27331,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,CCDDHXKBDXFTGC-BUHFOSPRSA-N,-3.904,295.22791,-42.31719,530.11323,6.19452,-1040.60771,-0.1552,-0.1182,-1040.65459,-0.16559,-0.13484,1737.268583734,-1172.15756,-0.19308,-0.14932
27149,27332,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,CDBDHCQIMNQJKW-BUHFOSPRSA-N,-2.473,380.6333,-33.73526,672.45491,7.36269,-2744.96857,-0.22761,-0.18473,-2745.00531,-0.21143,-0.17248,3982.417121367,-949.85776,-0.17901,-0.13574
27150,27333,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,CDTVDSRTSPERBL-BUHFOSPRSA-N,-3.856,431.15878,-48.32736,729.26457,7.82891,-3368.38221,-0.2289,-0.18153,-3368.43479,-0.21587,-0.17059,4793.808379731,-1628.30809,-0.20872,-0.15743
27151,27334,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,CEDLQCOQOZMIRO-BUHFOSPRSA-N,-3.711,360.04169,-54.96276,619.5468,6.92848,-1628.28676,-0.20323,-0.15331,-1628.34106,-0.20588,-0.15896,3023.126438174,-949.8623,-0.18136,-0.13289
27152,27335,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,CELDBAGERFCAFZ-MDZDMXLPSA-N,-3.358,286.51061,-20.39253,517.20855,6.08861,-1172.16738,-0.19474,-0.14972,-1172.18872,-0.19263,-0.15119,1746.641097536,-2005.05098,-0.21075,-0.16294
27153,27336,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,CEORGQITSGQBSG-MDZDMXLPSA-N,-3.194,278.88076,-21.65726,502.90266,5.97121,-1073.01478,-0.19155,-0.14334,-1073.03831,-0.19149,-0.14765,1622.678766441,-985.31407,-0.16173,-0.12564
27154,27337,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,CFDRHPLPCHHKGK-BUHFOSPRSA-N,-5.485,291.59824,-21.77997,522.05935,6.12842,-1271.32358,-0.1995,-0.14852,-1271.34731,-0.19526,-0.1491,1894.784155681,-2005.05224,-0.2065,-0.16211
27155,27338,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,CFECGQSTJGODRW-ZHACJKMWSA-N,-0.816,289.27215,-46.19641,518.46445,6.09892,-1250.49933,-0.17185,-0.13341,-1250.55103,-0.17748,-0.14159,2078.312291525,-1250.49416,-0.16977,-0.12669
27156,27339,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CFLUZJVOIRLYMX-BUHFOSPRSA-N,-2.98,286.41081,-38.00011,516.0195,6.07885,-985.29937,-0.15559,-0.12434,-985.33912,-0.16504,-0.14052,1606.105396034,-1439.87729,-0.20016,-0.15387
27157,27340,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)S(=O)(=O)O,CFZXDJWFRVEWSR-BUHFOSPRSA-N,-2.27,430.31606,-54.01393,733.42313,7.86304,-3368.37448,-0.24088,-0.19566,-3368.43515,-0.21948,-0.17652,4832.011202905,-1370.46207,-0.20108,-0.15414
27158,27341,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,CHAPKBVEWQITHQ-BUHFOSPRSA-N,-4.07,465.4155,-59.45894,770.39838,8.16649,-3991.77834,-0.24913,-0.20548,-3991.84496,-0.22516,-0.18343,5949.210774216,-1498.12226,-0.19732,-0.15279
27159,27342,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,CHWXEVBJJQFNTE-BUHFOSPRSA-N,-4.742,290.88338,-48.19627,520.82533,6.11829,-1250.49824,-0.17382,-0.12823,-1250.55274,-0.18008,-0.13879,2048.919556291,-1271.31983,-0.19777,-0.15242
27160,27343,Oc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,CIFIYGAWFLYVMR-BUHFOSPRSA-N,-4.774,276.72751,-34.4303,500.26261,5.94954,-1025.01806,-0.17776,-0.13196,-1025.05609,-0.18361,-0.14235,1617.96244451,-1498.12359,-0.19643,-0.14931
27161,27344,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,CLEGMOIAMRZDBD-BUHFOSPRSA-N,-4.771,458.79812,-48.14214,758.29832,8.06718,-3991.79664,-0.24664,-0.20292,-3991.84994,-0.22533,-0.18287,6052.990242364,-1063.1045,-0.19326,-0.14617
27162,27345,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CNNOYTGBYSBIAQ-BUHFOSPRSA-N,-1.525,298.2472,-19.33427,532.21515,6.21177,-1370.46041,-0.20245,-0.15377,-1370.48074,-0.19728,-0.15285,2053.73963406,-1439.8884,-0.19807,-0.15444
27163,27346,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,CNWMVOQWSAXESY-VAWYXSNFSA-N,-1.013,294.67784,-40.49802,527.8704,6.17611,-1040.61579,-0.16712,-0.11475,-1040.66312,-0.1768,-0.12954,1755.234542187,-1628.28748,-0.20427,-0.1582
27164,27347,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,CNZNGGJFQWKBMP-BUHFOSPRSA-N,-4.6,481.58857,-51.30316,789.95689,8.327,-4615.1815,-0.26142,-0.22293,-4615.24107,-0.23194,-0.19499,7404.773459523,-1325.65627,-0.16953,-0.13553
27165,27348,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,CPGQTFCWMRAWHA-BUHFOSPRSA-N,-5.329,384.48987,-68.92862,659.85474,7.25928,-1816.6577,-0.20576,-0.16162,-1816.72753,-0.2055,-0.16435,3477.397116577,-1400.8169,-0.17004,-0.13077
27166,27349,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,CQFJUXLRUSOPIY-MDZDMXLPSA-N,-3.46,310.22587,-19.70509,551.30392,6.36843,-1568.74715,-0.20693,-0.1606,-1568.76827,-0.19778,-0.15551,2351.913946686,-1816.68058,-0.20647,-0.15721
27167,27350,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,CQGLDACAIFMLLX-BUHFOSPRSA-N,-3.58,274.95421,-31.81782,496.44713,5.91823,-1025.02904,-0.1827,-0.13519,-1025.0642,-0.18667,-0.14244,1628.901556348,-1816.66809,-0.20995,-0.16013
27168,27351,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CRGHNFZWHMKSFQ-BUHFOSPRSA-N,-3.24,284.06283,-41.50141,510.94195,6.03718,-1175.34707,-0.1775,-0.13569,-1175.39323,-0.18141,-0.14232,1921.038826695,-1325.64447,-0.16458,-0.13086
27169,27352,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,CSBVKNYELNHPDX-BUHFOSPRSA-N,-4.668,283.90075,-32.90565,510.15497,6.03073,-985.31641,-0.16244,-0.12458,-985.35257,-0.17038,-0.13708,1625.928342857,-1325.64924,-0.16656,-0.12669
27170,27353,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,CTIZHBJOSPUHAL-BUHFOSPRSA-N,-2.956,278.30365,-33.40734,500.22234,5.94921,-1100.19589,-0.18478,-0.13753,-1100.23289,-0.1866,-0.14236,1776.200489704,-1250.48724,-0.16761,-0.13007
27171,27354,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CTJSMPQYSGMAHK-BUHFOSPRSA-N,-1.1,405.40545,-74.61668,686.21903,7.47564,-2005.05575,-0.20845,-0.15988,-2005.12967,-0.20997,-0.16427,4082.655797047,-1100.17199,-0.17382,-0.13
27172,27355,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,CUMDPAGSHIUDMT-VAWYXSNFSA-N,-3.712,414.55094,-44.8422,725.48063,7.79786,-3368.36017,-0.2357,-0.19288,-3368.41135,-0.21406,-0.17459,4953.169502185,-2193.43222,-0.21596,-0.17058
27173,27356,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,CVJXBTAQPZTMIQ-ZHACJKMWSA-N,-0.815,285.89812,-44.54601,513.30395,6.05657,-1175.33392,-0.17139,-0.13209,-1175.38454,-0.17791,-0.14169,1907.563476199,-1628.28044,-0.20532,-0.15829
27174,27357,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,CYTBUMAEWNUCCK-BUHFOSPRSA-N,-3.018,304.63737,-19.98172,543.89732,6.30764,-1469.60301,-0.20437,-0.15831,-1469.62415,-0.19649,-0.15438,2185.355921917,-3991.78178,-0.25465,-0.21399
27175,27358,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,CZIPPLGRAXKZJG-VAWYXSNFSA-N,-0.785,384.22779,-66.19695,659.79483,7.25879,-1816.67605,-0.21741,-0.16874,-1816.74175,-0.21122,-0.1662,3437.805410473,-4615.18668,-0.25572,-0.21565
27176,27359,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,DABZFUYFYQMMJO-BUHFOSPRSA-N,-4.927,304.2564,-19.48243,540.51066,6.27985,-1469.61114,-0.20532,-0.15636,-1469.63195,-0.19859,-0.15394,2209.639559919,-1040.60772,-0.15521,-0.11817
27177,27360,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DBLWFUKBBIACCA-BUHFOSPRSA-N,-2.438,272.81466,-25.55842,491.12576,5.87456,-1025.03684,-0.18623,-0.14219,-1025.06434,-0.18697,-0.14574,1648.015296025,-2744.96834,-0.22755,-0.1847
27178,27361,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,DCHOXKSJLKUYJR-BUHFOSPRSA-N,-1.621,352.35074,-40.97461,612.8329,6.87338,-2121.54817,-0.22011,-0.17611,-2121.59439,-0.2058,-0.16469,2836.642316877,-3368.38207,-0.2289,-0.18154
27179,27362,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,DCQHQLAQMZTPPK-BUHFOSPRSA-N,-5.654,319.33737,-51.02328,561.1864,6.44953,-1206.52845,-0.14303,-0.10837,-1206.58648,-0.15439,-0.12449,2215.976068562,-1628.28719,-0.2032,-0.15328
27180,27363,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,DDNAAACBLKNTKW-BUHFOSPRSA-N,-4.781,286.12914,-20.29107,516.36528,6.08169,-1172.16091,-0.19424,-0.14941,-1172.18232,-0.19205,-0.15096,1751.357670359,-1172.16736,-0.19478,-0.14973
27181,27364,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,DDSBPFJIQAVXEG-BUHFOSPRSA-N,-4.735,462.63644,-52.20754,774.35531,8.19896,-3991.7972,-0.25245,-0.20852,-3991.85599,-0.22637,-0.18433,5915.067327591,-1073.01478,-0.19154,-0.14334
27182,27365,c1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,DDVYWCPWBRPZSN-BUHFOSPRSA-N,-5.343,300.61295,-38.71507,533.52343,6.2225,-1095.93426,-0.15988,-0.11166,-1095.97762,-0.16901,-0.12524,1926.288663497,-1271.32347,-0.19947,-0.14849
27183,27366,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,DEXMYLOHCROAIT-BUHFOSPRSA-N,-3.403,319.77651,-52.28248,564.47643,6.47653,-1206.5224,-0.15184,-0.10925,-1206.58164,-0.16368,-0.12572,2191.035621248,-1250.49925,-0.17184,-0.13337
27184,27367,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,DFGLXTPALPPPHP-BUHFOSPRSA-N,-5.772,420.66237,-41.23154,722.05149,7.76971,-3368.38824,-0.24406,-0.20398,-3368.43504,-0.22019,-0.18296,4972.37106468,-985.29938,-0.15558,-0.12432
27185,27368,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,DFLHYOJRBHSGQE-BUHFOSPRSA-N,-4.926,317.88061,-47.98076,559.38353,6.43473,-1206.52773,-0.1505,-0.11236,-1206.58172,-0.16065,-0.12709,2210.698495395,-3368.37428,-0.24088,-0.19566
27186,27369,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,DGPDOPCHRJNURA-BUHFOSPRSA-N,-5.556,285.09631,-19.86134,512.79841,6.05242,-1172.15776,-0.1946,-0.14728,-1172.17896,-0.19314,-0.14986,1775.49152223,-3991.77848,-0.24918,-0.20552
27187,27370,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,DGWNYPOOMKUZSY-BUHFOSPRSA-N,-5.658,327.30501,-55.73876,573.22322,6.54831,-1261.82416,-0.14298,-0.1104,-1261.887,-0.15432,-0.12638,2368.623172259,-1250.49788,-0.17381,-0.12822
27188,27371,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,DHIFUIQYPFHMKL-BUHFOSPRSA-N,-3.703,467.1549,-54.31367,789.16081,8.32047,-3991.78037,-0.23739,-0.19066,-3991.83963,-0.22116,-0.17656,5933.053764162,-1025.01787,-0.17778,-0.13197
27189,27372,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,DHPGJNVZMDMYGU-BUHFOSPRSA-N,-4.578,285.60299,-40.31275,511.46299,6.04146,-1175.33831,-0.17539,-0.13315,-1175.38321,-0.18089,-0.14236,1915.757165072,-3991.79673,-0.24664,-0.20291
27190,27373,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,DJIOHIMMJVHOSR-BUHFOSPRSA-N,-3.388,408.22544,-78.79057,694.16729,7.54087,-2005.05545,-0.21218,-0.1659,-2005.13449,-0.21007,-0.16676,3996.884901129,-1370.46018,-0.20244,-0.15375
27191,27374,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,DJJGZYPRYSOSJK-BUHFOSPRSA-N,-3.068,283.67375,-37.15717,507.86731,6.01195,-1175.34391,-0.176,-0.14204,-1175.38379,-0.17782,-0.14538,1912.768791849,-1040.61585,-0.16707,-0.11471
27192,27375,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4,DJOGRGUZRMYFDD-BUHFOSPRSA-N,-5.741,291.56525,-37.289,520.57291,6.11622,-1040.61888,-0.16219,-0.1213,-1040.66091,-0.16917,-0.13398,1768.871088827,-4615.18112,-0.26139,-0.22289
27193,27376,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,DJPKKFIKQNWGPY-BUHFOSPRSA-N,-4.617,285.72866,-19.06718,515.98571,6.07858,-1172.15945,-0.19517,-0.14881,-1172.17932,-0.19386,-0.15135,1768.064061836,-1816.65863,-0.20574,-0.16164
27194,27377,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,DKVLYUPJZPQCHQ-BUHFOSPRSA-N,-3.866,288.69773,-41.27429,515.3924,6.07371,-1250.50432,-0.17556,-0.13762,-1250.54933,-0.17817,-0.1422,2055.290337308,-1568.7468,-0.2069,-0.16057
27195,27378,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,DLMXDQJKFKROPD-BUHFOSPRSA-N,-3.591,294.33241,-40.89677,527.00916,6.16904,-1040.61033,-0.16479,-0.1214,-1040.65706,-0.17488,-0.13622,1755.217883951,-1025.02878,-0.1827,-0.13516
27196,27379,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,DMBPRCCYMRBYCC-BUHFOSPRSA-N,-1.184,466.8248,-56.84767,791.02477,8.33576,-3991.79279,-0.2522,-0.21036,-3991.85592,-0.22891,-0.1882,6081.152185705,-1175.34706,-0.17746,-0.13566
27197,27380,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,DNCWJLMSNBYRFK-BUHFOSPRSA-N,-4.911,317.89614,-40.81577,565.60156,6.48576,-1251.49914,-0.19617,-0.15505,-1251.5398,-0.19534,-0.15817,2043.361325697,-985.31646,-0.16247,-0.1246
27198,27381,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DPCAWUXNNUIKAN-MDZDMXLPSA-N,-0.793,278.53469,-33.69415,499.93862,5.94688,-1100.18833,-0.17949,-0.14016,-1100.22504,-0.18217,-0.14558,1790.125946226,-1100.1955,-0.18477,-0.13751
27199,27382,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4F,DPSSCTAMIMUOIC-BUHFOSPRSA-N,-5.506,359.43173,-44.64918,628.60582,7.00283,-2121.54087,-0.21168,-0.16609,-2121.5904,-0.20123,-0.1594,2743.033448744,-2005.05649,-0.20847,-0.15991
27200,27383,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DQJNTWNIMRXVPE-VAWYXSNFSA-N,-1.048,310.85723,-18.33906,552.78778,6.3806,-1568.74636,-0.20744,-0.16209,-1568.7653,-0.19844,-0.15685,2351.23563467,-3368.36004,-0.23572,-0.1929
27201,27384,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DQKYZOOETRJIBH-BUHFOSPRSA-N,-2.759,386.70179,-68.728,663.24772,7.28712,-1816.67355,-0.20985,-0.16359,-1816.74233,-0.20815,-0.1648,3451.262212687,-1175.33396,-0.17137,-0.13203
27202,27385,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DSMLEKBRTHWNOV-BUHFOSPRSA-N,-3.179,313.11715,-51.58376,555.72045,6.40467,-1151.20855,-0.15354,-0.11733,-1151.26759,-0.16534,-0.13427,2039.991174297,-1469.60298,-0.20438,-0.15832
27203,27386,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,DTOXPINQVKLQCI-BUHFOSPRSA-N,-1.525,455.49218,-44.79704,761.49481,8.09342,-3991.78922,-0.24231,-0.19705,-3991.83835,-0.22044,-0.17818,5903.084777421,-1469.61102,-0.20533,-0.15633
27204,27387,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,DXIOYVSTPSYQLH-BUHFOSPRSA-N,-4.913,293.83514,-41.48169,526.20314,6.16243,-1040.62068,-0.15248,-0.11379,-1040.66671,-0.16329,-0.13009,1752.594662578,-1025.03633,-0.18618,-0.14217
27205,27388,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DYZGHUVSAZXGMU-VAWYXSNFSA-N,-1.058,291.47144,-20.89801,523.01818,6.13629,-1271.31836,-0.19843,-0.15056,-1271.34118,-0.19492,-0.15135,1909.585805531,-2121.54818,-0.22012,-0.17611
27206,27389,Nc1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,FAISIHTUPUJSHS-BUHFOSPRSA-N,-4.934,302.45686,-44.8224,538.41173,6.26262,-1095.91497,-0.15296,-0.12017,-1095.96577,-0.16339,-0.13542,1902.073940939,-1206.52849,-0.14307,-0.10838
27207,27390,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,FBPHIRKCEBCUMS-BUHFOSPRSA-N,-3.8,366.1314,-57.6706,635.30891,7.05784,-1628.29187,-0.20615,-0.16116,-1628.34885,-0.20457,-0.16287,2943.988791714,-1172.16088,-0.19426,-0.14943
27208,27391,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FCLARBBPQJJFJE-OUKQBFOZSA-N,-0.828,297.70957,-20.63327,531.83649,6.20866,-1370.45843,-0.19995,-0.15432,-1370.48099,-0.19473,-0.15319,2053.728331796,-3991.79747,-0.25247,-0.20859
27209,27392,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)S(=O)(=O)O,FCLLZCRZOVPLHG-BUHFOSPRSA-N,-2.511,308.52666,-42.92184,544.43806,6.31208,-1151.22983,-0.15515,-0.11405,-1151.27792,-0.16394,-0.12759,2073.338259225,-1095.93398,-0.15986,-0.11166
27210,27393,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)C(=O)O,FDWPRLMLPILVHX-BUHFOSPRSA-N,-3.896,287.66642,-45.33836,516.0519,6.07912,-1175.32648,-0.17014,-0.12842,-1175.37808,-0.17951,-0.14221,1911.454052568,-1206.52241,-0.15183,-0.10929
27211,27394,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,FELPSYMJGRVNNF-BUHFOSPRSA-N,-5.746,285.7317,-44.45733,515.19373,6.07208,-1175.33978,-0.17354,-0.12838,-1175.39019,-0.18045,-0.13843,1908.556774019,-3368.38815,-0.24413,-0.20406
27212,27395,c1c(N)c(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,FFIWNKQLYLPALL-BUHFOSPRSA-N,-4.946,339.49859,-51.67463,596.80808,6.74187,-1439.87851,-0.20195,-0.15626,-1439.93208,-0.19935,-0.15738,2507.850473584,-1206.52775,-0.15051,-0.11239
27213,27396,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,FJDYSIMVQAIIMU-OUKQBFOZSA-N,-3.383,303.10304,-43.92813,539.93226,6.2751,-1095.90939,-0.1637,-0.12096,-1095.95976,-0.17298,-0.13559,1908.879153685,-1172.15771,-0.19447,-0.1471
27214,27397,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,FJFDTZLIRODTDN-ZHACJKMWSA-N,-0.821,414.22007,-49.38304,704.0033,7.6216,-3368.37353,-0.25244,-0.21274,-3368.43122,-0.22233,-0.18443,4873.50374686,-1261.82422,-0.14301,-0.11034
27215,27398,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,FKPJWNXNAUASPJ-BUHFOSPRSA-N,-5.732,362.02849,-54.80785,624.45515,6.96876,-1628.28058,-0.19981,-0.15386,-1628.33502,-0.20353,-0.16073,3038.414933348,-3991.78046,-0.23743,-0.19067
27216,27399,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,FKTYUVAKNNJEIM-BUHFOSPRSA-N,-3.638,337.16551,-48.92739,586.82524,6.65994,-1439.8904,-0.19984,-0.15116,-1439.94048,-0.20158,-0.15616,2562.932950616,-1175.33831,-0.1754,-0.13315
27217,27400,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,FLAJHHQCHWEHQI-VAWYXSNFSA-N,-3.415,284.60917,-33.02975,511.15955,6.03897,-985.30944,-0.1737,-0.12584,-985.34665,-0.17993,-0.13718,1632.568505539,-1175.34391,-0.176,-0.14211
27218,27401,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,FLJUEOCXVSRSNO-BUHFOSPRSA-N,-3.717,502.14476,-61.99385,840.14064,8.73885,-4615.20109,-0.2629,-0.2221,-4615.26989,-0.23534,-0.19503,7285.953087975,-1040.6189,-0.16218,-0.12135
27219,27402,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,FLPNTFXKTAVVRM-BUHFOSPRSA-N,-3.855,292.26446,-19.5557,524.6037,6.1493,-1271.31475,-0.19693,-0.15394,-1271.33556,-0.19376,-0.15431,1908.145070956,-1172.15946,-0.19522,-0.14885
27220,27403,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,FMYYPGDPCUHKHV-BUHFOSPRSA-N,-5.75,384.47365,-39.61241,657.57928,7.2406,-2744.97243,-0.23186,-0.1887,-2745.01676,-0.21153,-0.17147,3793.399206287,-1250.50419,-0.17551,-0.13748
27221,27404,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,FNOMWWMVYIABCL-BUHFOSPRSA-N,-3.32,383.99715,-64.75885,654.58709,7.21605,-1816.67484,-0.20678,-0.15775,-1816.73882,-0.20841,-0.16215,3505.118440917,-1040.61041,-0.16477,-0.12141
27222,27405,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,FNXWVDLMKNJFPV-BUHFOSPRSA-N,-3.16,285.58616,-41.99216,511.77495,6.04402,-1175.33691,-0.17196,-0.13344,-1175.38336,-0.17841,-0.14217,1911.195655865,-3991.79285,-0.2522,-0.21034
27223,27406,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FOWRMJMJUJGSON-AATRIKPKSA-N,-0.885,406.01321,-37.73652,699.08915,7.58127,-3368.35409,-0.23543,-0.19248,-3368.39662,-0.21725,-0.1778,5212.625269919,-1251.49964,-0.19616,-0.15506
27224,27407,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,FPFWNOWNZWIXKE-BUHFOSPRSA-N,-4.843,285.84208,-21.7194,514.39868,6.06555,-1172.16789,-0.19399,-0.14825,-1172.19141,-0.19166,-0.14985,1747.778866316,-1100.18788,-0.17949,-0.14015
27225,27408,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FPGWVKJXBDJXIS-BUHFOSPRSA-N,-2.452,326.33676,-54.81498,572.40513,6.5416,-1261.83049,-0.14815,-0.10734,-1261.89267,-0.15992,-0.12346,2357.471560125,-2121.5407,-0.21171,-0.1661
27226,27409,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,FPKBGVUWHJLYMJ-BUHFOSPRSA-N,-5.513,290.62117,-46.9069,520.19306,6.11311,-1250.4986,-0.17399,-0.12942,-1250.55071,-0.1794,-0.13868,2035.817785824,-1568.74591,-0.20743,-0.16209
27227,27410,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,FQBHVQLZLDGMEZ-BUHFOSPRSA-N,-4.748,314.00735,-40.99175,554.84966,6.39752,-1251.48208,-0.19325,-0.14917,-1251.52522,-0.19342,-0.153,2132.217334559,-1816.67419,-0.20986,-0.16361
27228,27411,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,FQIVHTBDJXYVQF-BUHFOSPRSA-N,-5.929,315.97217,-40.86277,560.43322,6.44335,-1251.49049,-0.19479,-0.15241,-1251.53246,-0.19434,-0.15571,2089.753143757,-1151.20845,-0.15352,-0.11728
27229,27412,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FQVWXWSVNHRBDE-OUKQBFOZSA-N,-1.122,387.748,-40.30951,669.97405,7.34233,-2744.96594,-0.22117,-0.17517,-2745.01048,-0.20849,-0.16536,3773.099510645,-3991.78955,-0.24228,-0.19708
27230,27413,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,FURHSFYYAFXNMM-BUHFOSPRSA-N,-4.708,291.95979,-20.6269,524.6579,6.14975,-1271.31503,-0.19942,-0.15,-1271.33695,-0.19551,-0.15037,1900.541150187,-1040.62069,-0.15248,-0.11377
27231,27414,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,FWTXMFYRZVAJPI-BUHFOSPRSA-N,-5.701,379.80174,-42.9257,644.51655,7.1334,-2744.96415,-0.24009,-0.1997,-2745.01385,-0.21544,-0.17743,3871.263383307,-1271.31829,-0.19831,-0.15037
27232,27415,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,FXAAJYAGUXPSQB-BUHFOSPRSA-N,-2.999,279.85128,-21.62459,506.19256,5.99821,-1073.01843,-0.19301,-0.14333,-1073.04122,-0.19225,-0.1469,1605.538933301,-1095.91495,-0.15296,-0.12015
27233,27416,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4,FYFOACICIAKFCL-BUHFOSPRSA-N,-4.617,304.19589,-20.40296,542.7595,6.2983,-1469.60483,-0.20275,-0.15863,-1469.62692,-0.19558,-0.15521,2196.938367705,-1628.29214,-0.20618,-0.16116
27234,27417,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GAYQXRYPYXMGQU-CMDGGOBGSA-N,-0.876,498.54644,-53.7596,871.47544,8.996,-4615.20986,-0.26072,-0.22025,-4615.26959,-0.23332,-0.19408,7302.057783839,-1370.45821,-0.19997,-0.15432
27235,27418,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,GDBODECIDQIZKI-BUHFOSPRSA-N,-4.58,349.14148,-36.22638,601.6558,6.78165,-2121.54821,-0.21663,-0.17166,-2121.58845,-0.20636,-0.16439,2966.965083091,-1151.22963,-0.15513,-0.11403
27236,27419,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,GDDOKZKOWCJBFO-BUHFOSPRSA-N,-4.913,335.59667,-57.33483,584.91474,6.64426,-1317.12868,-0.14802,-0.10725,-1317.19284,-0.15916,-0.12297,2525.944819633,-1175.3265,-0.17015,-0.12842
27237,27420,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,GEFGVBQVZSDQRW-BUHFOSPRSA-N,-4.727,340.04524,-51.00196,596.8549,6.74225,-1439.87931,-0.19878,-0.15708,-1439.93152,-0.19708,-0.15904,2524.983598961,-1175.33982,-0.17356,-0.12839
27238,27421,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,GEWOXJZWOXSOHN-BUHFOSPRSA-N,-4.744,490.94955,-45.28506,815.79665,8.53906,-4615.20543,-0.25126,-0.20909,-4615.25494,-0.22863,-0.18842,7260.686201132,-1439.87866,-0.20196,-0.15627
27239,27422,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,GFDWYBRKJQMDLP-BUHFOSPRSA-N,-4.759,311.1849,-47.47073,550.53361,6.3621,-1151.21852,-0.15197,-0.11404,-1151.27306,-0.16251,-0.12928,2058.926118246,-1095.90917,-0.16373,-0.121
27240,27423,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,GFJZKNUUEDYCSG-BUHFOSPRSA-N,-5.519,438.9927,-55.95024,733.34828,7.86242,-3368.37921,-0.23539,-0.18933,-3368.4415,-0.22019,-0.17578,4824.618816615,-1628.28088,-0.19979,-0.15386
27241,27424,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,GFXRQLAJWSWVFQ-ZHACJKMWSA-N,-0.821,451.75498,-49.35858,776.06976,8.21303,-3991.76742,-0.24491,-0.20277,-3991.82306,-0.22279,-0.1835,6135.794127871,-1439.89067,-0.19982,-0.15113
27242,27425,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,GGENKEUWTMYCLQ-BUHFOSPRSA-N,-3.945,277.15077,-38.30059,501.20721,5.95729,-1025.02118,-0.17942,-0.12787,-1025.06424,-0.18641,-0.13902,1608.861042697,-985.30947,-0.17366,-0.12578
27243,27426,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)c(O)c4O,GICYWMIRPNJEDI-AATRIKPKSA-N,-2.958,301.9624,-43.64518,536.67026,6.24833,-1095.91864,-0.15433,-0.11584,-1095.96867,-0.1635,-0.12991,1919.383444231,-4615.2005,-0.2629,-0.2221
27244,27427,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,GKGRWAJHANVNHV-BUHFOSPRSA-N,-5.67,391.69455,-47.34791,671.21487,7.35251,-2744.96633,-0.23653,-0.19639,-2745.02007,-0.21383,-0.17675,3802.049707269,-1271.31472,-0.19691,-0.15391
27245,27428,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,GLQUMWZDIULPFH-BUHFOSPRSA-N,-2.495,384.06572,-68.79124,657.52658,7.24017,-1816.67271,-0.20958,-0.15939,-1816.74258,-0.20884,-0.16207,3494.402741086,-2744.97229,-0.23181,-0.18861
27246,27429,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GNBVWIRZANAUBZ-VAWYXSNFSA-N,-1.133,298.36952,-21.49902,533.30468,6.22071,-1370.45859,-0.20101,-0.15442,-1370.48164,-0.19447,-0.15189,2025.677938258,-1816.67531,-0.20678,-0.15779
27247,27430,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,GNEZMYXZUYHPPA-BUHFOSPRSA-N,-4.763,395.42928,-48.26514,673.9764,7.37517,-2744.96292,-0.22647,-0.18306,-2745.01665,-0.21206,-0.17157,3815.299757951,-1175.33693,-0.17201,-0.13345
27248,27431,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GOZJSNROLSYMNH-CMDGGOBGSA-N,-0.881,342.06747,-50.85345,602.30692,6.787,-1439.89044,-0.20321,-0.1597,-1439.94184,-0.20017,-0.16023,2476.491938581,-3368.35406,-0.23546,-0.19252
27249,27432,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,GPFZETQXFCPJBK-OUKQBFOZSA-N,-3.905,459.64981,-48.98123,763.58667,8.11058,-3991.78463,-0.24286,-0.19922,-3991.83886,-0.2235,-0.18163,6061.258420145,-1172.16787,-0.19399,-0.14825
27250,27433,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,GPVUUTMHVKTABY-BUHFOSPRSA-N,-4.777,352.14666,-39.53462,613.63159,6.87994,-2121.54601,-0.21902,-0.17626,-2121.58978,-0.20498,-0.16581,2905.90777929,-1261.83053,-0.14816,-0.1074
27251,27434,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,GPYVMBIMBPAHMJ-BUHFOSPRSA-N,-4.619,290.93302,-21.24251,520.01325,6.11163,-1271.30775,-0.19713,-0.15003,-1271.33112,-0.19335,-0.15058,1907.402191688,-1250.4984,-0.17402,-0.12946
27252,27435,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,GQZAMGWGEFQVBK-BUHFOSPRSA-N,-3.412,302.91621,-42.23203,539.94919,6.27524,-1095.92045,-0.15589,-0.11472,-1095.96864,-0.16664,-0.1295,1904.737452876,-1251.48245,-0.19322,-0.14915
27253,27436,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,GSPLZVBYSIGJIB-BUHFOSPRSA-N,-3.707,297.94182,-20.84077,532.59624,6.2149,-1370.46745,-0.20253,-0.15256,-1370.48995,-0.19702,-0.15161,2050.232855284,-1251.49093,-0.19466,-0.15223
27254,27437,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,GTKYIKNPJUXEIL-BUHFOSPRSA-N,-4.006,290.81641,-34.47529,518.31245,6.09767,-1040.62879,-0.15856,-0.11921,-1040.66661,-0.16646,-0.13168,1775.668818123,-2744.96582,-0.22114,-0.17511
27255,27438,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,GUNBODLFCHYMHV-OUKQBFOZSA-N,-3.371,363.9649,-57.34062,632.7092,7.0365,-1628.27569,-0.20144,-0.15896,-1628.33272,-0.20149,-0.16256,2976.957774688,-1271.31498,-0.19934,-0.14988
27256,27439,c1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,GVVFLWLECZGEPC-BUHFOSPRSA-N,-5.04,282.98852,-46.64693,510.30437,6.03195,-1100.16843,-0.17062,-0.12992,-1100.22153,-0.17918,-0.14261,1750.626680068,-2744.96414,-0.2401,-0.19971
27257,27440,c1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,GYENSSYXOJCDGF-BUHFOSPRSA-N,-4.911,292.23383,-21.97198,524.04179,6.14469,-1271.3183,-0.19864,-0.15036,-1271.34187,-0.19412,-0.1501,1881.603949777,-1073.01845,-0.19301,-0.14332
27258,27441,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)S(=O)(=O)O,GZLPDVBPINYBDD-OUKQBFOZSA-N,-1.398,286.03302,-20.42144,516.67033,6.0842,-1172.16397,-0.19627,-0.14722,-1172.18533,-0.1941,-0.14923,1751.691157291,-1469.60455,-0.20276,-0.15865
27259,27442,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,GZVNUGHQTXIAKB-BUHFOSPRSA-N,-5.713,277.95075,-21.38904,499.36929,5.94221,-1073.01117,-0.19014,-0.14329,-1073.03502,-0.19075,-0.14823,1638.903814505,-4615.20918,-0.26075,-0.22022
27260,27443,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,HAHDQCFCIVHDJH-BUHFOSPRSA-N,-4.553,281.54894,-30.7229,503.91692,5.97953,-985.33049,-0.16597,-0.12119,-985.36243,-0.17333,-0.13229,1645.97042913,-2121.54814,-0.21664,-0.17167
27261,27444,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,HAWHKDJUCNEQIW-BUHFOSPRSA-N,-3.299,304.00241,-47.83761,541.38194,6.287,-1095.9086,-0.15566,-0.11919,-1095.96293,-0.16595,-0.13486,1900.353533748,-1317.12867,-0.14805,-0.10729
27262,27445,c1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,HAWQUNGEQQBEMK-BUHFOSPRSA-N,-4.514,310.09788,-46.441,547.88834,6.34039,-1151.21712,-0.15808,-0.11837,-1151.26955,-0.16667,-0.13231,2070.643654366,-1439.87961,-0.19876,-0.15707
27263,27446,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HBVJQEUZVKSTFO-BUHFOSPRSA-N,-3.53,280.58294,-37.72074,504.8134,5.98689,-1100.17662,-0.17451,-0.13891,-1100.21823,-0.17884,-0.14561,1758.074205887,-4615.20447,-0.25123,-0.20906
27264,27447,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HBZINMDODFJRLE-BUHFOSPRSA-N,-2.437,275.17484,-31.39262,497.10607,5.92364,-1025.02159,-0.17766,-0.1379,-1025.05583,-0.18243,-0.14571,1645.743865771,-1151.21826,-0.15193,-0.11408
27265,27448,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,HCVNVGIFFCQAKX-BUHFOSPRSA-N,-4.304,286.42402,-21.62211,516.07343,6.0793,-1172.1627,-0.1938,-0.14984,-1172.18574,-0.19088,-0.15055,1735.339942746,-3368.37902,-0.23538,-0.18934
27266,27449,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HDKMIMMKELCRFO-BUHFOSPRSA-N,-2.445,340.28396,-45.02766,592.31988,6.70503,-1439.90882,-0.20084,-0.15076,-1439.95286,-0.20424,-0.15681,2532.81483661,-3991.76554,-0.24494,-0.20282
27267,27450,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4,HDUNGITWZSAENF-VAWYXSNFSA-N,-3.578,319.70788,-47.60768,562.37514,6.45928,-1206.53751,-0.15442,-0.10236,-1206.59184,-0.165,-0.1185,2217.703719418,-1025.02109,-0.17948,-0.12796
27268,27451,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(C(=O)O)c4C(=O)O,HEIZAYWSAGXYJB-BUHFOSPRSA-N,-3.578,304.48144,-19.49635,541.56647,6.28851,-1469.60589,-0.20184,-0.1603,-1469.62682,-0.19539,-0.15733,2207.715556854,-1095.91863,-0.1543,-0.11589
27269,27452,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,HFTVGLSNQDKIOU-BUHFOSPRSA-N,-5.824,357.30986,-57.6804,615.82689,6.89795,-1628.26487,-0.20334,-0.15596,-1628.32402,-0.20182,-0.15856,3104.259358955,-2744.96632,-0.23658,-0.19644
27270,27453,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)S(=O)(=O)O,HGEILRGLZFMDFI-BUHFOSPRSA-N,-3.716,304.0199,-46.7235,543.37804,6.30338,-1095.91624,-0.15882,-0.11174,-1095.9703,-0.17196,-0.12894,1871.007122458,-1816.67337,-0.20965,-0.1595
27271,27454,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,HKQMSVVWDJCIJT-BUHFOSPRSA-N,-5.717,292.22404,-18.759,525.50704,6.15672,-1271.30608,-0.19811,-0.15314,-1271.32545,-0.1946,-0.15341,1905.775241009,-1370.45828,-0.20103,-0.15444
27272,27455,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,HLTSUIYUKREKCQ-BUHFOSPRSA-N,-3.533,300.45271,-40.52644,532.77553,6.21637,-1095.9251,-0.15125,-0.1168,-1095.971,-0.16052,-0.13058,1920.271225225,-2744.96279,-0.2265,-0.18309
27273,27456,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)C(=O)O,HLWVGYPCSIDLLK-BUHFOSPRSA-N,-4.579,291.10982,-20.5916,521.26066,6.12187,-1271.31135,-0.19782,-0.14993,-1271.33383,-0.1946,-0.15106,1918.036768058,-1439.8906,-0.20327,-0.15973
27274,27457,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,HMUVJUOTSLMYJW-BUHFOSPRSA-N,-3.926,294.07774,-47.35452,525.89053,6.15986,-1325.66196,-0.17222,-0.13097,-1325.71524,-0.17667,-0.13846,2215.081093241,-3991.78481,-0.24292,-0.19919
27275,27458,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HOGQPQQJKSENHV-BUHFOSPRSA-N,-3.353,279.42465,-21.14092,504.64482,5.9855,-1073.00841,-0.19097,-0.14499,-1073.03084,-0.19052,-0.14845,1614.666100227,-2121.54602,-0.21904,-0.17629
27276,27459,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,HQFUPLMVSAOHJU-ZHACJKMWSA-N,-3.19,283.63598,-33.20598,509.3119,6.02381,-985.32333,-0.16871,-0.11942,-985.36092,-0.17783,-0.13214,1630.904455578,-1271.30769,-0.19711,-0.15004
27277,27460,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,HQQKBZVJUBNQIF-BQYQJAHWSA-N,-3.195,301.11849,-54.03989,536.3866,6.246,-1400.80502,-0.16501,-0.12624,-1400.86628,-0.17362,-0.13823,2362.509456877,-1095.92021,-0.1559,-0.11473
27278,27461,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HRNHFOMVLIHPHY-BUHFOSPRSA-N,-2.759,305.68884,-28.61754,540.76341,6.28192,-1498.13067,-0.20685,-0.16352,-1498.16256,-0.19901,-0.15882,2112.787559327,-1370.46717,-0.20252,-0.15255
27279,27462,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,HSIXTHFXXZMGHB-BUHFOSPRSA-N,-3.038,383.01601,-70.78096,659.92391,7.25985,-1816.66565,-0.22003,-0.18087,-1816.73804,-0.20933,-0.17327,3447.882535546,-1040.62884,-0.15856,-0.11917
27280,27463,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(O)c4O,HUXUPIXAXRMEGB-ZHACJKMWSA-N,-3.167,293.16503,-39.75557,524.11711,6.14531,-1040.61657,-0.15721,-0.12231,-1040.66106,-0.16639,-0.13641,1770.010224933,-1628.27603,-0.20144,-0.15894
27281,27464,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4,HUZDGFHNCOEZOR-CMDGGOBGSA-N,-3.202,295.32148,-43.55327,529.32633,6.18806,-1040.60962,-0.15571,-0.11923,-1040.66027,-0.16672,-0.13533,1749.813459621,-1100.16827,-0.17064,-0.12994
27282,27465,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,HWMBWJAEYHKGKS-OUKQBFOZSA-N,-3.519,276.83054,-33.80775,499.74138,5.94526,-1025.01675,-0.17651,-0.13103,-1025.05461,-0.18374,-0.14237,1633.153546865,-1271.31805,-0.19865,-0.15042
27283,27466,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,HXLNDDISDYMHJX-BUHFOSPRSA-N,-3.761,280.77651,-39.72219,505.41449,5.99182,-1100.17657,-0.17524,-0.13709,-1100.22114,-0.18019,-0.1458,1771.518295273,-1172.16397,-0.19629,-0.14724
27284,27467,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HXTXSDWDFUBYPF-BUHFOSPRSA-N,-2.352,285.28906,-35.90196,512.8676,6.05299,-985.3104,-0.16812,-0.12303,-985.35228,-0.17715,-0.13659,1624.506138983,-1073.01092,-0.19014,-0.1433
27285,27468,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,HZFVGQFXBROJSU-BUHFOSPRSA-N,-3.26,455.37398,-40.635,782.78502,8.26814,-3991.80493,-0.24481,-0.20194,-3991.84917,-0.22366,-0.18308,6057.67627014,-985.33048,-0.16596,-0.12111
27286,27469,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,IAEJEYOGNAXJLF-VAWYXSNFSA-N,-0.781,273.79841,-25.8973,493.74806,5.89608,-930.01742,-0.17422,-0.12915,-930.04484,-0.18001,-0.13871,1506.880283003,-1095.9085,-0.15565,-0.1192
27287,27470,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IAHSHSSBTJFVBH-MDZDMXLPSA-N,-0.813,282.02696,-37.99177,507.51062,6.00902,-1100.17229,-0.1737,-0.13039,-1100.21486,-0.18105,-0.14221,1768.904261608,-1151.21669,-0.15809,-0.11835
27288,27471,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,IBZBJYTWWPCHSP-BUHFOSPRSA-N,-4.502,291.36298,-49.22902,520.68324,6.11713,-1250.48893,-0.16567,-0.13134,-1250.54417,-0.174,-0.14199,2062.051713122,-1100.17624,-0.1745,-0.13888
27289,27472,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,IBZIKNGCMHVQPM-OUKQBFOZSA-N,-1.03,285.48563,-20.88752,514.87395,6.06945,-1172.1659,-0.19517,-0.1478,-1172.18836,-0.1934,-0.15015,1763.130729536,-1025.02135,-0.17769,-0.13792
27290,27473,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,IDGYLVIBLGZGDQ-OUKQBFOZSA-N,-1.153,285.46736,-35.82226,514.30969,6.06482,-985.3034,-0.16343,-0.13007,-985.34304,-0.17034,-0.14305,1626.642013085,-1172.16268,-0.19379,-0.14984
27291,27474,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,IEJJKUOTBFKGEX-BUHFOSPRSA-N,-3.242,320.71325,-50.03023,566.18421,6.49054,-1206.5258,-0.15535,-0.10662,-1206.5832,-0.16667,-0.12303,2202.262637815,-1439.90891,-0.20092,-0.15079
27292,27475,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,IFJDYADVMQEUCK-BUHFOSPRSA-N,-5.569,319.04068,-53.97631,560.85485,6.44681,-1206.52015,-0.1399,-0.11263,-1206.58149,-0.15137,-0.12869,2213.854249857,-1206.53742,-0.15445,-0.10239
27293,27476,c1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,IIDVFNWEEYUAAV-BUHFOSPRSA-N,-5.218,282.52516,-42.51662,508.76048,6.01928,-1100.16934,-0.17135,-0.13011,-1100.21756,-0.17971,-0.14239,1755.713509315,-1469.6058,-0.20183,-0.16032
27294,27477,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,IJCWNARYWUKIHW-BUHFOSPRSA-N,-5.628,311.47516,-48.67033,551.72222,6.37186,-1151.22788,-0.15584,-0.10702,-1151.2842,-0.16835,-0.1241,2044.072566636,-1628.26528,-0.20339,-0.15601
27295,27478,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,IKGCAJFBHSPNOV-OUKQBFOZSA-N,-3.459,298.15411,-20.21195,534.61004,6.23142,-1370.45677,-0.20164,-0.15395,-1370.47832,-0.19584,-0.15234,2042.797738571,-1095.91596,-0.1588,-0.11171
27296,27479,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)N,ILMABFYTEZQGDT-BUHFOSPRSA-N,-3.794,283.07658,-29.97102,508.04333,6.0134,-985.31569,-0.16562,-0.12671,-985.3492,-0.17143,-0.13761,1633.584078842,-1271.3061,-0.19808,-0.15319
27297,27480,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ILUFPEUUOPSTBN-OUKQBFOZSA-N,-1.115,291.31424,-49.93021,522.09289,6.1287,-1250.48997,-0.16707,-0.13234,-1250.54564,-0.17437,-0.14193,2044.660112064,-1095.92501,-0.15126,-0.11681
27298,27481,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ILUFPJLQYFZUPB-VAWYXSNFSA-N,-0.832,293.1614,-19.0491,530.6956,6.1993,-1271.31623,-0.19708,-0.15594,-1271.33596,-0.19335,-0.15539,1891.50186497,-1271.31127,-0.1978,-0.14992
27299,27482,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,IMFDFDQWCZCMDP-VAWYXSNFSA-N,-3.571,292.68909,-19.13192,527.57241,6.17367,-1271.31279,-0.19797,-0.15359,-1271.33263,-0.19437,-0.15353,1896.48058823,-1325.66195,-0.1722,-0.1309
27300,27483,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,INRACSUWAUPZEC-BUHFOSPRSA-N,-3.795,318.00542,-41.11673,565.63403,6.48603,-1251.50452,-0.20253,-0.15407,-1251.54643,-0.19997,-0.15486,2043.480822307,-1073.00841,-0.19093,-0.14497
27301,27484,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,IPBCWPAUSLNWBY-VAWYXSNFSA-N,-0.783,392.31913,-45.15734,658.67769,7.24962,-2744.96542,-0.2241,-0.1785,-2745.01549,-0.21357,-0.17005,3888.299696387,-985.32335,-0.16868,-0.11938
27302,27485,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4,IQYHPVBMHZZVTQ-BUHFOSPRSA-N,-5.741,302.6304,-45.2231,537.53206,6.2554,-1095.91185,-0.14906,-0.11933,-1095.9636,-0.1592,-0.13419,1902.513971791,-1400.80498,-0.165,-0.12623
27303,27486,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,ISFYOIUSAYOEKY-BUHFOSPRSA-N,-4.495,296.11182,-52.84973,529.49837,6.18947,-1325.64987,-0.16774,-0.12618,-1325.71011,-0.17617,-0.13826,2207.958715391,-1498.13067,-0.20684,-0.1635
27304,27487,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ISVSCOSWNPTMFO-CMDGGOBGSA-N,-0.807,419.29859,-46.01868,712.50528,7.69137,-3368.38368,-0.24576,-0.20329,-3368.43607,-0.2192,-0.17917,4776.506937863,-1040.61665,-0.1573,-0.12238
27305,27488,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,IWXZOPFWCKYXOV-BUHFOSPRSA-N,-2.99,314.1435,-38.23874,552.40499,6.37746,-1251.49564,-0.1929,-0.14642,-1251.53482,-0.19622,-0.15305,2142.146708153,-1040.60971,-0.15575,-0.11923
27306,27489,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,IZIWKJZIMBGAJW-BUHFOSPRSA-N,-5.528,423.50143,-42.76309,715.29095,7.71423,-3368.39182,-0.2385,-0.19228,-3368.43892,-0.21539,-0.17283,4679.826593311,-1025.01658,-0.17653,-0.13104
27307,27490,c1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,IZWIPXZGNCWYMG-BUHFOSPRSA-N,-3.927,427.08376,-49.83346,709.26286,7.66476,-3368.37535,-0.23727,-0.19204,-3368.43083,-0.22081,-0.17753,4975.934161482,-1100.17617,-0.17519,-0.1369
27308,27491,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,JBEGGVDYRCJYKI-BUHFOSPRSA-N,-3.822,466.52653,-52.09376,811.35893,8.50264,-3991.79871,-0.25301,-0.21311,-3991.85716,-0.22555,-0.18855,5979.514579014,-985.31046,-0.16815,-0.12306
27309,27492,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)N,JDAHOPKNDJNFIF-BUHFOSPRSA-N,-4.098,312.73697,-32.72465,555.7705,6.40508,-1498.12383,-0.19904,-0.15234,-1498.15986,-0.19522,-0.15228,2026.288301688,-3991.80498,-0.24483,-0.20195
27310,27493,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,JEYSIWKXCNLHSX-BUHFOSPRSA-N,-3.991,310.38649,-18.72702,549.72862,6.3555,-1568.75072,-0.20759,-0.16039,-1568.77054,-0.1991,-0.15602,2364.254529099,-930.01744,-0.17423,-0.12915
27311,27494,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,JFTOEDCCHSKVON-BUHFOSPRSA-N,-2.293,286.23863,-43.47301,512.8553,6.05289,-1175.32993,-0.16876,-0.13565,-1175.37852,-0.17586,-0.14534,1924.275479739,-1100.17217,-0.17371,-0.13042
27312,27495,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JGFTXDNDYHBMPO-VAWYXSNFSA-N,-1.009,293.98436,-47.98686,524.73178,6.15035,-1325.66178,-0.17285,-0.13084,-1325.71553,-0.17755,-0.13846,2212.139051931,-1250.48859,-0.1657,-0.13134
27313,27496,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,JGQOVTIFDHRLGR-OUKQBFOZSA-N,-3.826,365.7305,-58.50253,635.50039,7.05941,-1628.29104,-0.20951,-0.16026,-1628.34938,-0.20734,-0.1612,2916.886928618,-1172.16589,-0.19505,-0.14765
27314,27497,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,JHPYEJNEFUMMSP-BUHFOSPRSA-N,-5.753,361.13883,-58.1337,622.37379,6.95168,-1628.27858,-0.20311,-0.15528,-1628.3376,-0.20316,-0.1589,3033.477834458,-985.30349,-0.16344,-0.13007
27315,27498,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JIDKXYPUZJFKFJ-BUHFOSPRSA-N,-2.994,362.05898,-55.1914,624.07185,6.96562,-1628.28103,-0.20012,-0.15338,-1628.33613,-0.20377,-0.15971,3016.773560158,-1206.52579,-0.15532,-0.10658
27316,27499,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4F,JKLLHQYSXAGZOJ-BUHFOSPRSA-N,-5.47,279.13583,-19.87252,504.89202,5.98753,-1073.00664,-0.19152,-0.14452,-1073.02753,-0.19183,-0.14884,1630.069341049,-1206.52029,-0.1399,-0.11258
27317,27500,Oc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,JLDBZDZQURBKLX-BUHFOSPRSA-N,-3.882,288.19251,-50.76557,517.25149,6.08896,-1175.32266,-0.16713,-0.12792,-1175.3808,-0.17727,-0.14222,1901.935996678,-1100.16912,-0.17133,-0.13006
27318,27501,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)S(=O)(=O)O,JOCQRICPOHBBBG-BUHFOSPRSA-N,-2.251,292.24406,-20.40351,524.11573,6.1453,-1271.31092,-0.19606,-0.15401,-1271.33296,-0.19234,-0.1538,1896.628630479,-1151.2277,-0.15585,-0.10702
27319,27502,Nc1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,JQDYDQQBCIOCIO-BUHFOSPRSA-N,-4.783,293.72017,-45.41292,522.50412,6.13207,-1325.66466,-0.17581,-0.13264,-1325.71482,-0.17882,-0.13882,2200.355269802,-1370.45645,-0.20166,-0.15399
27320,27503,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,JQYLOIHLAHGSKL-BUHFOSPRSA-N,-5.469,287.44673,-48.20329,517.34734,6.08975,-1175.33209,-0.17257,-0.12633,-1175.38597,-0.18018,-0.13842,1875.022566158,-985.31575,-0.16563,-0.12671
27321,27504,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,JRXMPZIOHSPUPN-OUKQBFOZSA-N,-0.831,271.73216,-29.39233,492.18803,5.88327,-949.85637,-0.17771,-0.1367,-949.88893,-0.1831,-0.14602,1487.802064728,-1250.4898,-0.16711,-0.13238
27322,27505,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,JSLBKSJPBXKHKU-BUHFOSPRSA-N,-4.754,291.78641,-19.64155,522.95253,6.13575,-1271.31132,-0.19818,-0.15149,-1271.33226,-0.1951,-0.15248,1913.251427468,-1271.31619,-0.19709,-0.15593
27323,27506,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,JSUXCTGBFJSHKB-BUHFOSPRSA-N,-4.809,280.01622,-21.40119,506.00376,5.99666,-1073.01237,-0.18958,-0.1476,-1073.03535,-0.18889,-0.15026,1604.624132265,-1271.31276,-0.19801,-0.15359
27324,27507,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,JTVRWMYXTMWFSY-OUKQBFOZSA-N,-1.021,280.61431,-38.30299,504.90221,5.98762,-1100.18355,-0.17896,-0.1333,-1100.22666,-0.18427,-0.14246,1772.706510855,-1251.50483,-0.20249,-0.15404
27325,27508,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,JTYPQKJSITYDJU-BUHFOSPRSA-N,-4.682,280.88108,-40.20421,504.89511,5.98756,-1100.17435,-0.17369,-0.13679,-1100.21915,-0.17941,-0.14564,1768.546936725,-2744.96526,-0.22409,-0.1785
27326,27509,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,JTZYPLOPSJODQJ-BUHFOSPRSA-N,-5.714,288.78469,-43.41921,515.78535,6.07693,-1250.50984,-0.1787,-0.13266,-1250.55822,-0.18146,-0.13881,2052.240649123,-1095.91187,-0.14904,-0.11936
27327,27510,Nc1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,JUOCPQOVEKNUEN-BUHFOSPRSA-N,-4.94,408.92413,-74.4721,692.8828,7.53033,-2005.0628,-0.20954,-0.16217,-2005.13681,-0.21102,-0.16642,4024.772054621,-1325.6499,-0.16774,-0.12619
27328,27511,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,JVHSGLRIZFNFIC-VAWYXSNFSA-N,-0.83,342.20143,-47.98666,599.44279,6.76349,-1439.90634,-0.20571,-0.15587,-1439.95395,-0.20449,-0.15766,2480.442550207,-1251.49594,-0.19288,-0.14643
27329,27512,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,JVNDOVLIJNAHSL-VAWYXSNFSA-N,-3.928,312.82268,-49.56473,555.78737,6.40522,-1151.21527,-0.15772,-0.11144,-1151.27264,-0.17011,-0.1286,2027.350147346,-3368.39174,-0.23842,-0.19218
27330,27513,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,JVWNCDLFAYJVOS-BUHFOSPRSA-N,-2.445,494.55545,-52.96814,835.24276,8.69865,-4615.19557,-0.25326,-0.21072,-4615.25358,-0.2307,-0.18891,7257.457141778,-3368.37527,-0.23728,-0.19207
27331,27514,Oc1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,JYBWVDFIJFUEJO-VAWYXSNFSA-N,-3.624,431.18226,-50.62041,740.3022,7.91949,-3368.38568,-0.24274,-0.20038,-3368.44239,-0.21744,-0.17847,4700.957015559,-3991.7988,-0.25301,-0.21314
27332,27515,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,JZQOGYAKRATRBE-BUHFOSPRSA-N,-4.678,303.03224,-47.72598,539.40577,6.27078,-1095.92241,-0.15142,-0.11305,-1095.97711,-0.16424,-0.12992,1899.127820054,-1498.12379,-0.19907,-0.15237
27333,27516,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,JZZIWUJVYBVHJU-BUHFOSPRSA-N,-5.738,285.4713,-34.8697,513.45413,6.0578,-985.30309,-0.16604,-0.12991,-985.34265,-0.17345,-0.14308,1623.457155444,-1568.75037,-0.20756,-0.16034
27334,27517,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,KBKGAUVFOGLDDG-ZHACJKMWSA-N,-3.606,303.88332,-21.12551,541.06254,6.28438,-1469.60376,-0.20391,-0.15677,-1469.62673,-0.19602,-0.15304,2186.453359889,-1175.32996,-0.16874,-0.13564
27335,27518,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,KDIHMQZPJVORON-BUHFOSPRSA-N,-4.597,300.8851,-43.98157,535.00715,6.23468,-1095.9188,-0.15889,-0.11889,-1095.96911,-0.1678,-0.13313,1912.542431624,-1325.66178,-0.17286,-0.13081
27336,27519,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,KEASMDBBMVOGGS-OUKQBFOZSA-N,-0.817,280.39494,-37.71633,504.82087,5.98695,-1100.18245,-0.17533,-0.1353,-1100.2239,-0.18043,-0.14241,1759.583080895,-1628.29138,-0.20947,-0.16024
27337,27520,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)C(=O)O,KENWZXBIEHVPLS-BUHFOSPRSA-N,-3.633,337.94879,-48.28876,589.06658,6.67834,-1439.87944,-0.19663,-0.15157,-1439.92902,-0.19865,-0.15683,2558.904220231,-1628.27908,-0.2031,-0.15529
27338,27521,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,KEUNTQRNMPRRDS-BUHFOSPRSA-N,-4.031,361.19842,-55.17431,620.59969,6.93712,-1628.29177,-0.20279,-0.15262,-1628.34655,-0.20602,-0.159,3042.391056126,-1628.28135,-0.20012,-0.15339
27339,27522,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)S(=O)(=O)O,KGUVHFVLMDRPQH-BUHFOSPRSA-N,-2.407,277.30801,-38.2736,501.44766,5.95927,-1025.01506,-0.17521,-0.13201,-1025.05822,-0.18188,-0.14253,1608.058917268,-1073.00664,-0.19152,-0.14453
27340,27523,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)c(F)c4,KGZIBYLUGVILIZ-BUHFOSPRSA-N,-5.527,446.45411,-61.88151,749.71325,7.99673,-3368.37474,-0.2295,-0.17965,-3368.44272,-0.21712,-0.16912,4713.210008426,-1175.32273,-0.16715,-0.12794
27341,27524,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,KJAFDXPBEVVBRV-BUHFOSPRSA-N,-2.977,278.20697,-31.32828,499.36884,5.94221,-1100.19046,-0.1799,-0.14224,-1100.22409,-0.18143,-0.14562,1779.337842081,-1271.3109,-0.19604,-0.15402
27342,27525,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,KJVWCXMAFLZJGO-BUHFOSPRSA-N,-4.927,298.34703,-19.34147,534.72241,6.23234,-1370.45771,-0.20053,-0.15582,-1370.47809,-0.19549,-0.15449,2053.075062393,-1325.66466,-0.17583,-0.13266
27343,27526,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KKBHFQJCOAJPLB-VAWYXSNFSA-N,-0.904,291.09963,-48.61127,521.39638,6.12298,-1250.49059,-0.16981,-0.13084,-1250.54508,-0.1776,-0.14206,2063.564116599,-1175.33208,-0.17255,-0.1263
27344,27527,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,KLHJFYFJKUNARN-BUHFOSPRSA-N,-4.635,304.84432,-18.54049,543.74206,6.30637,-1469.6033,-0.20334,-0.16019,-1469.6226,-0.19635,-0.1567,2200.277335586,-949.85628,-0.17775,-0.13675
27345,27528,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,KLWYJGUNNCVNFX-BUHFOSPRSA-N,-5.886,294.26765,-50.45775,526.84193,6.16767,-1325.65888,-0.16981,-0.12885,-1325.71627,-0.17626,-0.13801,2223.392565112,-1271.3113,-0.19819,-0.1515
27346,27529,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,KNLSVNUOKOWNPK-BUHFOSPRSA-N,-4.746,442.3119,-59.46085,752.82005,8.02222,-3368.37724,-0.23747,-0.19354,-3368.44328,-0.21818,-0.17695,4731.583655535,-1073.01236,-0.18963,-0.14762
27347,27530,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,KOTFMTBYPWGWBC-BUHFOSPRSA-N,-3.39,430.63941,-53.09935,720.9873,7.76098,-3368.37372,-0.24038,-0.19643,-3368.43307,-0.21895,-0.17763,4837.092692008,-1100.1834,-0.17898,-0.13331
27348,27531,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,KPCSUVCTMBLCRF-BUHFOSPRSA-N,-5.564,336.57116,-51.72569,589.33764,6.68056,-1439.87226,-0.1987,-0.15481,-1439.92577,-0.19777,-0.15777,2578.112354806,-1100.17402,-0.17372,-0.13682
27349,27532,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,KQAMMASDDCUSBL-BUHFOSPRSA-N,-4.926,290.86466,-49.34894,522.3171,6.13054,-1250.49564,-0.17096,-0.12746,-1250.55141,-0.17819,-0.13822,2046.441550517,-1250.50964,-0.17867,-0.13264
27350,27533,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,KQJVJHAMVOINHS-VAWYXSNFSA-N,-3.967,286.23038,-45.80535,515.09039,6.07123,-1175.33001,-0.17113,-0.13685,-1175.38108,-0.17711,-0.1456,1904.918112089,-2005.06341,-0.20954,-0.16217
27351,27534,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,KRKYOVZXWDTWNI-OUKQBFOZSA-N,-3.856,291.86709,-21.41795,523.55555,6.1407,-1271.31139,-0.19856,-0.15007,-1271.33435,-0.19416,-0.14995,1890.139219406,-1439.90655,-0.20558,-0.15585
27352,27535,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,KTYGFGJKYWQIFR-BUHFOSPRSA-N,-3.74,289.44524,-46.49828,517.83927,6.09379,-1250.50126,-0.17086,-0.13565,-1250.55317,-0.17537,-0.1422,2061.534268502,-1151.21494,-0.15777,-0.1115
27353,27536,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,KXLZNLIBCBDZCQ-BUHFOSPRSA-N,-4.793,283.12183,-32.07538,507.31995,6.00746,-985.31718,-0.16859,-0.12647,-985.35283,-0.17548,-0.13783,1644.283946936,-4615.19505,-0.2533,-0.21076
27354,27537,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,KXTXNAOCUXHBMV-VAWYXSNFSA-N,-1.044,298.25783,-20.15642,533.99032,6.22634,-1370.45409,-0.19995,-0.15596,-1370.47567,-0.19416,-0.15397,2041.809625757,-3368.38541,-0.24269,-0.20034
27355,27538,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,KXYCSRLUPXNSMG-BUHFOSPRSA-N,-3.24,470.52534,-53.67381,803.87065,8.44119,-3991.79831,-0.24501,-0.20079,-3991.85736,-0.22505,-0.18316,5968.438950461,-1095.9222,-0.15148,-0.11305
27356,27539,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,KYCWPBFPTBKCFN-BUHFOSPRSA-N,-3.578,457.93916,-55.75016,764.81103,8.12063,-3991.78732,-0.25718,-0.21661,-3991.85081,-0.22842,-0.1891,6040.116025386,-985.30318,-0.16602,-0.12991
27357,27540,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,KYNKIOXXRMNANO-BUHFOSPRSA-N,-4.097,291.76193,-19.19249,522.32631,6.13061,-1271.3105,-0.19812,-0.1515,-1271.3308,-0.19514,-0.15256,1917.265558531,-1469.60334,-0.20392,-0.1568
27358,27541,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,KYXWSHVXLNJFEN-VAWYXSNFSA-N,-0.853,300.69815,-41.76377,532.442,6.21363,-1095.92324,-0.14975,-0.11637,-1095.97121,-0.15915,-0.13017,1933.018567547,-1095.91859,-0.15888,-0.11879
27359,27542,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,KZEUXUSYHQJMSG-BUHFOSPRSA-N,-5.858,285.54636,-20.44601,513.35379,6.05698,-1172.16654,-0.19508,-0.14775,-1172.18851,-0.19347,-0.15021,1764.539294464,-1100.18229,-0.17533,-0.13529
27360,27543,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,KZHXRUQDGQKRAK-BUHFOSPRSA-N,-1.326,387.15328,-67.64895,664.66577,7.29876,-1816.67496,-0.20803,-0.16285,-1816.74238,-0.2065,-0.16481,3466.708018856,-1439.87967,-0.1967,-0.15161
27361,27544,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,LACAXAVIAUJEEH-BUHFOSPRSA-N,-2.833,341.19592,-27.61348,595.98931,6.73515,-2121.54864,-0.20729,-0.16264,-2121.57813,-0.20081,-0.1595,2982.104196841,-1628.29228,-0.20277,-0.15261
27362,27545,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,LAWAPOHVWMOPSV-VAWYXSNFSA-N,-3.831,292.77154,-21.85987,526.10704,6.16164,-1271.31303,-0.19817,-0.15202,-1271.33613,-0.19306,-0.15075,1868.859709347,-1025.01495,-0.17518,-0.13196
27363,27546,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LBGBURXMGHNMMM-MDZDMXLPSA-N,-0.915,487.16382,-44.41083,813.82224,8.52286,-4615.19199,-0.24289,-0.19846,-4615.23976,-0.22528,-0.18253,7205.661267302,-3368.3744,-0.22947,-0.17964
27364,27547,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,LCTPGIFXUCGEPO-BUHFOSPRSA-N,-5.539,383.31066,-67.75876,657.30459,7.23835,-1816.66189,-0.20875,-0.16368,-1816.73027,-0.2055,-0.16412,3511.99855482,-1100.19002,-0.17986,-0.14221
27365,27548,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,LDAXHYUGGARRCQ-BUHFOSPRSA-N,-4.914,435.26289,-52.05525,732.51185,7.85556,-3368.3835,-0.23447,-0.18672,-3368.44078,-0.21649,-0.17152,4693.154429216,-1370.4575,-0.20052,-0.1558
27366,27549,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,LDPNYSLLEOORNC-VAWYXSNFSA-N,-3.552,293.38394,-54.78621,525.16093,6.15388,-1250.47847,-0.16554,-0.1275,-1250.54126,-0.1761,-0.14219,2043.202247381,-1250.49016,-0.16985,-0.13087
27367,27550,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4C(=O)O,LEPFYGIZFHQSGV-BUHFOSPRSA-N,-3.492,388.43906,-43.99657,658.60064,7.24899,-2744.96889,-0.23383,-0.19209,-2745.01867,-0.21536,-0.17589,3890.97998436,-1469.60328,-0.20334,-0.1602
27368,27551,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)C(=O)O,LFOTUBCXECZHDH-BUHFOSPRSA-N,-3.564,291.99408,-21.36284,523.47056,6.14,-1271.30832,-0.1965,-0.15224,-1271.33142,-0.19218,-0.15168,1889.154979949,-1325.65891,-0.16979,-0.12884
27369,27552,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LFZJFHVQJZQACL-OUKQBFOZSA-N,-1.569,291.87244,-19.19493,523.52486,6.14045,-1271.30789,-0.19648,-0.15345,-1271.32827,-0.19368,-0.1542,1916.544269979,-3368.37709,-0.23748,-0.19355
27370,27553,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,LGVQLUJCZMIHBY-BUHFOSPRSA-N,-5.753,309.57061,-46.62394,546.43928,6.3285,-1151.22381,-0.14538,-0.11494,-1151.27653,-0.15566,-0.1299,2059.107139533,-3368.3735,-0.24036,-0.19644
27371,27554,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,LHEDNHHLOSVRIH-OUKQBFOZSA-N,-1.162,383.67706,-72.26768,661.37148,7.27173,-1816.65437,-0.21003,-0.16352,-1816.7295,-0.20633,-0.16341,3471.125767806,-1250.49549,-0.17104,-0.12757
27372,27555,c1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,LIEVMSGBMCZJIX-BUHFOSPRSA-N,-5.017,384.68319,-68.57859,659.58782,7.25709,-1816.66242,-0.20591,-0.16153,-1816.73158,-0.20526,-0.16389,3497.867290087,-1175.33003,-0.17114,-0.13684
27373,27556,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,LIVBEWHVDTWLPY-BUHFOSPRSA-N,-5.571,285.61985,-20.80903,513.61057,6.05908,-1172.16288,-0.19325,-0.1498,-1172.18545,-0.19157,-0.15183,1762.323648179,-1271.31136,-0.19853,-0.15006
27374,27557,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,LJTYDWIXAXWRMY-VAWYXSNFSA-N,-0.824,295.10677,-51.32337,526.89485,6.16811,-1325.64834,-0.16603,-0.13757,-1325.70516,-0.17132,-0.14465,2219.753411151,-1250.50119,-0.17088,-0.13568
27375,27558,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LMSKDWFPFYONIJ-BUHFOSPRSA-N,-1.506,285.82195,-42.96223,513.243,6.05607,-1175.33549,-0.17226,-0.13098,-1175.38429,-0.17969,-0.14173,1925.895958849,-985.31725,-0.16857,-0.12642
27376,27559,Nc1c(N)c(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,LNTOJKVAOOVUJH-BUHFOSPRSA-N,-4.596,481.68232,-44.38958,803.97683,8.44206,-4615.19101,-0.25133,-0.20969,-4615.24028,-0.22974,-0.18968,7421.809256431,-1370.45384,-0.2,-0.15599
27377,27560,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,LORXKIYKRNVYRM-BUHFOSPRSA-N,-3.714,295.89725,-50.86094,529.61961,6.19047,-1325.65066,-0.16783,-0.12745,-1325.7078,-0.17516,-0.13817,2197.816929922,-3991.79827,-0.24498,-0.20075
27378,27561,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,LPSOFHKDUYLTKV-ZHACJKMWSA-N,-0.815,290.2345,-28.00611,517.36902,6.08993,-1063.10666,-0.18826,-0.14099,-1063.13524,-0.1934,-0.14957,1741.839041011,-3991.78739,-0.25717,-0.21661
27379,27562,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,LQFXQJPOZRVLGX-BUHFOSPRSA-N,-4.87,302.70864,-46.50331,537.96263,6.25894,-1095.91312,-0.1514,-0.11948,-1095.96618,-0.16196,-0.1346,1914.003236896,-1271.31045,-0.19811,-0.15149
27380,27563,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,LQNKQHJDFYSRCX-BUHFOSPRSA-N,-1.074,304.72976,-19.08048,544.30271,6.31097,-1469.60669,-0.20502,-0.15809,-1469.62659,-0.19785,-0.15491,2196.999937916,-1095.92312,-0.14976,-0.11636
27381,27564,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LQVDTDQGMRIRSZ-MDZDMXLPSA-N,-0.801,297.25168,-19.8598,530.70706,6.19939,-1370.45122,-0.20025,-0.15394,-1370.47274,-0.19529,-0.15312,2066.882464463,-1172.16652,-0.19506,-0.14766
27382,27565,c1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,LSTFQMOCLRCVCX-BUHFOSPRSA-N,-3.864,302.37159,-44.64935,537.79527,6.25756,-1095.92816,-0.16096,-0.10866,-1095.97934,-0.17177,-0.12456,1904.926807738,-1816.67575,-0.20803,-0.16286
27383,27566,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,LTMLGWCYBRAVNH-BUHFOSPRSA-N,-4.763,288.54307,-39.42039,516.09318,6.07946,-1250.50297,-0.17425,-0.13532,-1250.54663,-0.17765,-0.1416,2079.260426278,-2121.54849,-0.2073,-0.16264
27384,27567,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LTQUWYIQOZIPLE-BUHFOSPRSA-N,-1.188,287.62257,-47.10364,516.01297,6.0788,-1175.32954,-0.17007,-0.12449,-1175.38328,-0.1801,-0.13883,1907.115972774,-1271.31299,-0.19818,-0.15203
27385,27568,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LTVPHCUIKYFGSJ-BUHFOSPRSA-N,-3.021,290.76317,-45.93365,521.7745,6.12608,-1250.49492,-0.16979,-0.12848,-1250.54663,-0.17659,-0.13841,2057.448482284,-4615.19098,-0.24291,-0.19848
27386,27569,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,LUFDZLLOHKGPOM-BUHFOSPRSA-N,-5.676,428.01812,-46.9775,728.12718,7.81958,-3368.38839,-0.24043,-0.19605,-3368.44089,-0.21946,-0.17747,4788.988929703,-1816.66263,-0.2088,-0.16374
27387,27570,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,LVBLZVPBIDIZNR-BUHFOSPRSA-N,-1.207,406.42037,-78.87928,690.6706,7.51218,-2005.05149,-0.21186,-0.16575,-2005.1307,-0.20987,-0.16679,3979.403920915,-3368.38323,-0.23439,-0.18665
27388,27571,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,LVCGMAJYKQPCEJ-BUHFOSPRSA-N,-3.902,362.4905,-62.04362,630.16092,7.01559,-1628.27201,-0.20737,-0.16219,-1628.33546,-0.20361,-0.16186,2962.589576608,-1250.47781,-0.16551,-0.12743
27389,27572,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,LWHPDFMTXCBVON-VAWYXSNFSA-N,-0.78,291.40018,-21.69235,521.29202,6.12212,-1271.31454,-0.197,-0.15046,-1271.33846,-0.19308,-0.15069,1898.046472173,-2744.96882,-0.23385,-0.19211
27390,27573,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LWJSMGFSKGQXEV-BUHFOSPRSA-N,-1.526,312.1204,-49.40644,553.07859,6.38299,-1151.22061,-0.15111,-0.11255,-1151.27723,-0.16334,-0.12886,2054.932046844,-1271.30828,-0.19654,-0.15226
27391,27574,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,LWZHOALQJBVWPR-BUHFOSPRSA-N,-5.962,278.67312,-20.29273,501.96506,5.96351,-1073.01032,-0.19054,-0.14492,-1073.0324,-0.19133,-0.14972,1638.35266524,-1271.30786,-0.19654,-0.15347
27392,27575,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,LXBQHMCRCGJKPG-BUHFOSPRSA-N,-4.726,291.66477,-20.06051,523.33557,6.1389,-1271.30688,-0.19743,-0.15169,-1271.32839,-0.19386,-0.15209,1906.783329052,-1151.22374,-0.14536,-0.1149
27393,27576,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,LXMNERDSZKMTOE-BUHFOSPRSA-N,-5.743,423.70404,-46.27359,730.05852,7.83543,-3368.36514,-0.23061,-0.18507,-3368.41617,-0.21401,-0.17155,4836.217286805,-1816.66335,-0.20591,-0.16157
27394,27577,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(N)c4N,LXQDQTVEUGTXHF-BUHFOSPRSA-N,-4.575,362.97694,-61.43794,631.15979,7.02379,-1628.27341,-0.20526,-0.16148,-1628.33636,-0.20217,-0.16214,2962.979954925,-1172.16284,-0.19322,-0.14977
27395,27578,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,LYVXPLTUBSBBCX-BUHFOSPRSA-N,-3.334,309.1109,-48.78059,546.76662,6.33119,-1151.23706,-0.15032,-0.10531,-1151.29297,-0.16277,-0.12211,2046.447558149,-1325.64836,-0.16605,-0.13766
27396,27579,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,LZFXUJFCSJKLBI-BUHFOSPRSA-N,-3.646,274.83637,-29.03007,495.59838,5.91126,-1025.02387,-0.17809,-0.14003,-1025.05496,-0.18167,-0.14578,1636.049494915,-1175.33552,-0.17226,-0.13099
27397,27580,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,LZMZYHAUTPEFDS-BUHFOSPRSA-N,-5.672,415.93458,-35.06204,720.76812,7.75918,-3368.38907,-0.2285,-0.18317,-3368.42649,-0.21454,-0.17147,4872.167389293,-4615.19089,-0.2514,-0.20973
27398,27581,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,MABWXUKSCGXENW-BUHFOSPRSA-N,-5.417,362.16409,-54.80677,623.10687,6.9577,-1628.28576,-0.20015,-0.15312,-1628.34005,-0.20346,-0.15911,3039.187018986,-1325.65067,-0.16787,-0.1276
27399,27582,Fc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,MAOGXEHXBGTPLL-BUHFOSPRSA-N,-5.294,297.9764,-55.12201,531.87787,6.209,-1325.64074,-0.16554,-0.12352,-1325.70377,-0.17616,-0.13859,2192.313637576,-1063.10671,-0.18829,-0.14101
27400,27583,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4N,MBVAROBSHMOYSM-BUHFOSPRSA-N,-4.249,407.76772,-74.58624,691.49908,7.51898,-2005.05756,-0.20982,-0.16239,-2005.13143,-0.21081,-0.16611,4002.487041373,-1095.913,-0.15143,-0.11949
27401,27584,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,MDWZUUKEHPYRLA-BUHFOSPRSA-N,-4.779,463.60147,-48.14247,788.63705,8.31617,-3991.80287,-0.25078,-0.2098,-3991.85683,-0.22752,-0.18852,6086.008107255,-1469.60664,-0.20501,-0.1581
27402,27585,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,MDZNCMUFSRMUSZ-BUHFOSPRSA-N,-4.937,292.08767,-20.57744,525.3318,6.15528,-1271.31242,-0.19743,-0.15195,-1271.33432,-0.19385,-0.15214,1899.723810692,-1370.45098,-0.20024,-0.15395
27403,27586,Oc1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,METXKCTYIQCGTM-OUKQBFOZSA-N,-3.873,406.4728,-78.35966,692.21454,7.52485,-2005.04871,-0.21579,-0.16745,-2005.12836,-0.2112,-0.16618,3992.430963103,-1095.92797,-0.16093,-0.10865
27404,27587,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,MFKWLFRUPVSFBV-BUHFOSPRSA-N,-3.892,295.54957,-42.78621,530.05739,6.19406,-1040.60264,-0.157,-0.12549,-1040.6513,-0.16724,-0.14134,1748.699662957,-1250.5029,-0.17422,-0.13525
27405,27588,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,MFOURYSGPCDHJC-BUHFOSPRSA-N,-5.564,279.53668,-20.32448,505.79294,5.99493,-1073.01393,-0.19194,-0.14494,-1073.03533,-0.19207,-0.14902,1621.458502699,-1175.32959,-0.17007,-0.12452
27406,27589,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,MGDGIZPYHWQPDO-BUHFOSPRSA-N,-3.708,385.88523,-65.1202,660.97695,7.26849,-1816.6639,-0.20337,-0.158,-1816.72905,-0.20615,-0.16364,3495.495918024,-1250.49488,-0.16978,-0.1284
27407,27590,Nc1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,MGDIXANQWVEOKI-BUHFOSPRSA-N,-4.649,361.91368,-55.78928,623.36739,6.95983,-1628.27636,-0.20018,-0.15352,-1628.33251,-0.20402,-0.1601,2990.86450903,-3368.38824,-0.24048,-0.19607
27408,27591,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4F,MHWVASLBOTUBNS-BUHFOSPRSA-N,-5.47,320.14759,-54.19566,563.54811,6.46891,-1206.51591,-0.15046,-0.11471,-1206.57726,-0.16229,-0.13117,2204.495294297,-2005.05231,-0.21186,-0.16575
27409,27592,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MHXWDGANJMOBRI-VAWYXSNFSA-N,-0.832,304.37521,-48.8201,543.86314,6.30736,-1095.90953,-0.15377,-0.11753,-1095.96521,-0.16605,-0.13476,1882.988199045,-1271.31446,-0.19699,-0.15039
27410,27593,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,MJICKAZNJMRURQ-BUHFOSPRSA-N,-3.133,339.02967,-51.8101,594.8983,6.7262,-1439.88809,-0.20459,-0.15606,-1439.9416,-0.20181,-0.15682,2503.775832018,-1151.22045,-0.15113,-0.11253
27411,27594,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,MJXGYFFRTVRKMT-BUHFOSPRSA-N,-4.63,385.94613,-72.36026,666.63584,7.31493,-1816.65635,-0.21078,-0.16635,-1816.73034,-0.20618,-0.16513,3418.610607384,-1073.01032,-0.19054,-0.14491
27412,27595,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,MKIYGZLSTRPSLV-BUHFOSPRSA-N,-5.947,423.74621,-42.38751,731.61467,7.8482,-3368.38456,-0.23451,-0.19091,-3368.43107,-0.21865,-0.17793,4978.28337348,-1271.30686,-0.19745,-0.1517
27413,27596,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,MKNDAQUFTIFLRQ-BUHFOSPRSA-N,-4.835,287.53762,-47.65648,516.71817,6.08459,-1175.3307,-0.17112,-0.12525,-1175.3845,-0.18007,-0.1387,1891.230292278,-3368.36497,-0.23069,-0.18511
27414,27597,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,MMFMMPRASLDGGW-BUHFOSPRSA-N,-5.767,403.18475,-52.5437,690.22223,7.5085,-2744.95778,-0.21971,-0.17284,-2745.01543,-0.20798,-0.16444,3681.085276601,-1628.27392,-0.20534,-0.16158
27415,27598,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,MQRYFVWYALDGGO-MDZDMXLPSA-N,-3.194,282.28367,-43.3102,509.13882,6.02239,-1100.17681,-0.17549,-0.12713,-1100.22532,-0.18257,-0.13882,1740.717582606,-1151.23699,-0.15031,-0.10536
27416,27599,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,MRNIGUQIIOMTHM-BUHFOSPRSA-N,-5.209,308.61981,-45.9256,545.3284,6.31939,-1151.2298,-0.1506,-0.11242,-1151.28178,-0.16131,-0.1276,2048.548484375,-1025.02356,-0.1781,-0.14001
27417,27600,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,MSOKIOFUBNMXEW-BUHFOSPRSA-N,-4.068,309.93569,-43.3048,548.01193,6.34141,-1151.23226,-0.15248,-0.11012,-1151.28152,-0.16264,-0.12498,2061.275833657,-3368.38901,-0.22853,-0.18316
27418,27601,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)c(c4)O,MTYRMULDJYPSEL-BQYQJAHWSA-N,-3.192,283.28123,-35.45156,506.85093,6.00361,-1175.35053,-0.18057,-0.13737,-1175.38931,-0.18229,-0.14229,1919.118877834,-1628.28597,-0.20023,-0.15318
27419,27602,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4S(=O)(=O)O,MUUJMWNJASIAJH-BUHFOSPRSA-N,-3.695,284.27288,-41.99186,508.7741,6.01939,-1175.33955,-0.17416,-0.13814,-1175.38562,-0.17886,-0.14543,1935.707402775,-1325.64076,-0.16561,-0.12358
27420,27603,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,MUZYIYKHGSYZJD-BUHFOSPRSA-N,-2.979,285.75237,-21.81964,514.58386,6.06707,-1172.17107,-0.1964,-0.14614,-1172.19447,-0.19378,-0.14802,1748.439327197,-2005.05805,-0.20982,-0.16239
27421,27604,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,MVIRMCJHDPSCEO-BUHFOSPRSA-N,-4.642,446.05569,-45.58747,753.77892,8.03009,-3991.77164,-0.25021,-0.21057,-3991.82417,-0.22561,-0.18844,6287.124469958,-3991.80304,-0.25079,-0.20984
27422,27605,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,MVMRNBFFBLXXRF-BUHFOSPRSA-N,-4.558,337.19277,-48.00118,588.13022,6.67065,-1439.88991,-0.19873,-0.15021,-1439.93838,-0.20003,-0.15552,2589.553642958,-1271.31238,-0.19744,-0.15197
27423,27606,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,MWAKRZTZXIXHFB-OUKQBFOZSA-N,-4.029,292.72028,-51.71897,524.76836,6.15065,-1250.4867,-0.16879,-0.12478,-1250.54517,-0.17806,-0.1386,2031.973579691,-2005.04948,-0.21576,-0.16747
27424,27607,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,MXWYWUAXGUOQMC-BUHFOSPRSA-N,-3.957,279.22713,-18.95224,505.42262,5.99189,-1073.00945,-0.19113,-0.14656,-1073.02935,-0.19197,-0.15107,1637.411443569,-1040.60276,-0.15699,-0.1255
27425,27608,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,NAGYGVTVTUKTQQ-BUHFOSPRSA-N,-4.084,286.11567,-36.15839,515.55659,6.07505,-985.30938,-0.16185,-0.12178,-985.35172,-0.17138,-0.13607,1606.94805357,-1073.01396,-0.19196,-0.14496
27426,27609,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,NBSVPYBYPZCWTA-VAWYXSNFSA-N,-0.804,287.57459,-46.78955,516.75073,6.08486,-1175.33088,-0.17138,-0.12558,-1175.38391,-0.17992,-0.13882,1894.500394125,-1816.66454,-0.20335,-0.158
27427,27610,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4N,NCDNLQSHTCSVQW-BUHFOSPRSA-N,-4.773,285.28518,-19.51754,512.3501,6.04874,-1172.16139,-0.19405,-0.14919,-1172.18235,-0.1932,-0.15219,1779.406761614,-1628.27661,-0.20016,-0.15353
27428,27611,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,NCEIXNUZTVUETH-VAWYXSNFSA-N,-3.733,314.25147,-37.58562,553.60095,6.38728,-1251.49493,-0.19221,-0.14628,-1251.53311,-0.19536,-0.15294,2148.603170479,-1206.51593,-0.15056,-0.11483
27429,27612,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(O)c4O,NCXGVXRFCOBSEK-VAWYXSNFSA-N,-3.384,452.92739,-50.0855,786.21278,8.29627,-3991.76839,-0.24635,-0.20323,-3991.82542,-0.22436,-0.18368,6128.678875306,-1095.9094,-0.15375,-0.11753
27430,27613,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,NDBUBEOTPCNJJI-BUHFOSPRSA-N,-5.531,293.54199,-40.45107,524.68062,6.14993,-1040.61157,-0.15198,-0.11989,-1040.65601,-0.16147,-0.13451,1766.841330864,-1439.88832,-0.20465,-0.15613
27431,27614,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,NFSATEXFEJQRKB-BUHFOSPRSA-N,-4.119,305.19701,-18.6563,546.58673,6.32971,-1469.60225,-0.20493,-0.15985,-1469.62125,-0.19718,-0.15572,2184.501266651,-1816.65714,-0.21086,-0.16645
27432,27615,Nc1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,NFWPDNXPPCLFIQ-BUHFOSPRSA-N,-4.747,383.81194,-43.82375,649.25072,7.17225,-2744.96118,-0.22977,-0.18598,-2745.01076,-0.2136,-0.17199,3896.919528493,-3368.38439,-0.23449,-0.19086
27433,27616,Nc1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,NGNBFYMZCMBTJC-BUHFOSPRSA-N,-4.678,280.50884,-36.35618,503.95704,5.97986,-1100.17818,-0.17499,-0.13797,-1100.21812,-0.18023,-0.14571,1776.219745977,-1175.33071,-0.17132,-0.12548
27434,27617,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,NIYHWLCXNIMQON-OUKQBFOZSA-N,-3.718,320.28769,-53.27206,563.87837,6.47162,-1206.5167,-0.14541,-0.11235,-1206.57786,-0.15673,-0.12878,2200.665265432,-2744.9576,-0.21974,-0.17285
27435,27618,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,NJWNBOGOQJVEIB-BUHFOSPRSA-N,-4.906,301.81038,-41.5883,536.67737,6.24839,-1095.92048,-0.15767,-0.11638,-1095.96789,-0.16635,-0.13044,1907.861280358,-1100.17635,-0.17552,-0.12715
27436,27619,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,NJXKHDFEZXPFIA-BUHFOSPRSA-N,-5.698,338.17924,-47.94498,589.18417,6.6793,-1439.88394,-0.19668,-0.15126,-1439.93282,-0.1983,-0.15612,2571.793225418,-1151.22968,-0.15059,-0.11239
27437,27620,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(N)c4N,NLEGBYHLNUQPGA-BUHFOSPRSA-N,-4.048,363.52563,-58.92868,632.41531,7.03409,-1628.27534,-0.20527,-0.15839,-1628.33505,-0.20473,-0.161,2941.362904019,-1151.23209,-0.15249,-0.11014
27438,27621,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,NLZQOTNLVVABLU-OUKQBFOZSA-N,-3.597,310.49561,-18.74424,550.24847,6.35976,-1568.7481,-0.20585,-0.16251,-1568.76801,-0.19743,-0.15768,2363.29137191,-1175.35053,-0.18052,-0.13731
27439,27622,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,NMEAQWYWHUDNDL-BUHFOSPRSA-N,-5.625,316.14315,-38.06378,558.40864,6.42673,-1251.5045,-0.19432,-0.1497,-1251.54219,-0.19699,-0.15589,2090.743128806,-1175.33957,-0.17417,-0.13811
27440,27623,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,NMPSWGBQFZIBLO-BUHFOSPRSA-N,-5.725,300.28267,-41.48871,532.41895,6.21344,-1095.92554,-0.14898,-0.11685,-1095.97206,-0.15791,-0.13048,1924.24703026,-1172.17101,-0.19629,-0.14602
27441,27624,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)C(=O)O,NPJQKTJBKKSIRN-BUHFOSPRSA-N,-3.736,291.35124,-20.07107,520.61594,6.11658,-1271.31327,-0.19698,-0.15188,-1271.33519,-0.19438,-0.15332,1924.752347302,-3991.77184,-0.25023,-0.21056
27442,27625,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,NPWQWCJCRYZSTC-BUHFOSPRSA-N,-1.119,303.94754,-19.05024,539.80549,6.27406,-1469.60186,-0.20354,-0.15813,-1469.62219,-0.19704,-0.15566,2217.934112798,-1439.89012,-0.19874,-0.15021
27443,27626,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,NQZQHNMOEWOSNT-BUHFOSPRSA-N,-4.786,338.098,-45.56855,587.67756,6.66694,-1439.8929,-0.19653,-0.14899,-1439.93843,-0.20148,-0.15676,2556.089200623,-1250.48629,-0.16892,-0.12494
27444,27627,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4O,NSKXMXABHJPTPA-ZHACJKMWSA-N,-3.166,416.58917,-41.77716,715.49439,7.7159,-3368.36976,-0.23519,-0.19313,-3368.41613,-0.21582,-0.1765,4975.337828343,-1073.00948,-0.1911,-0.1465
27445,27628,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NTJDSDRNQFKAJZ-OUKQBFOZSA-N,-1.054,356.24819,-41.26938,615.82459,6.89793,-2121.54152,-0.20731,-0.16128,-2121.58701,-0.20168,-0.15902,2830.040426569,-985.30943,-0.16182,-0.12174
27446,27629,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,NUBMVWXLQQTAAW-BUHFOSPRSA-N,-3.61,485.07463,-57.04421,812.73184,8.51391,-4615.17697,-0.26746,-0.22852,-4615.2435,-0.23218,-0.19535,7215.222377366,-1175.33092,-0.17144,-0.12574
27447,27630,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NUNDPGWWGLMTAF-BUHFOSPRSA-N,-1.025,361.18156,-58.46528,624.0199,6.96519,-1628.27864,-0.20346,-0.15594,-1628.33821,-0.20381,-0.15937,3013.763656317,-1172.16139,-0.19408,-0.1492
27448,27631,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NUYDRUFFYLQNJW-OUKQBFOZSA-N,-0.993,407.48559,-74.42646,690.79986,7.51324,-2005.06559,-0.2149,-0.16483,-2005.13972,-0.21337,-0.16592,4027.509919277,-1251.49516,-0.1922,-0.14627
27449,27632,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,NWNATZZIFVKQKN-OUKQBFOZSA-N,-0.789,283.50883,-38.06571,509.08271,6.02193,-1175.34778,-0.17754,-0.13529,-1175.39028,-0.18114,-0.14167,1929.972300738,-3991.7685,-0.24631,-0.20318
27450,27633,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)S(=O)(=O)O,NYQKAUZAPGTVHD-BUHFOSPRSA-N,-3.674,290.91798,-45.91563,521.53235,6.1241,-1250.48901,-0.16872,-0.13193,-1250.54088,-0.17536,-0.14163,2056.406210098,-1040.61159,-0.15199,-0.11991
27451,27634,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4F,NYZNSSMNBHWSQI-BUHFOSPRSA-N,-5.527,285.60907,-21.41472,513.27798,6.05635,-1172.15902,-0.19233,-0.14979,-1172.18247,-0.19015,-0.15119,1751.122768505,-1469.60224,-0.20496,-0.15984
27452,27635,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,NZCSFROXFATABR-OUKQBFOZSA-N,-3.717,304.36613,-19.4423,541.01026,6.28395,-1469.60846,-0.20325,-0.15841,-1469.62928,-0.19675,-0.15572,2208.714687603,-2744.96107,-0.22981,-0.18601
27453,27636,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,NZRSHIPCYDOORC-ZHACJKMWSA-N,-3.167,304.04713,-20.31361,541.64537,6.28916,-1469.60743,-0.20458,-0.15647,-1469.62934,-0.19723,-0.15342,2198.093723144,-1100.17791,-0.17498,-0.13794
27454,27637,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,OBKPXGYQIGWNPF-BUHFOSPRSA-N,-3.454,311.89601,-52.36167,551.26012,6.36807,-1151.21182,-0.14625,-0.11732,-1151.27176,-0.15781,-0.13362,2052.694601695,-1206.51681,-0.14538,-0.11234
27455,27638,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,OENGKZVWYYJJIB-BUHFOSPRSA-N,-3.241,280.07254,-36.74639,504.42367,5.98369,-1100.18462,-0.17945,-0.13428,-1100.22515,-0.18339,-0.1422,1761.267373468,-1095.92037,-0.15774,-0.11647
27456,27639,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,OFJTWBRCYCLZBF-BUHFOSPRSA-N,-3.174,279.62653,-20.1684,506.52504,6.00094,-1073.01092,-0.1903,-0.14707,-1073.03234,-0.19041,-0.15072,1621.153494802,-1439.88443,-0.19676,-0.15134
27457,27640,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,OFZWJSLBZBMLDX-BUHFOSPRSA-N,-5.316,294.99624,-41.65295,528.93336,6.18484,-1040.61647,-0.16256,-0.11313,-1040.6655,-0.17432,-0.12929,1738.344684994,-1628.27569,-0.2053,-0.15843
27458,27641,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,OIDITLMUVVTBFI-OUKQBFOZSA-N,-3.854,293.30711,-39.6052,523.7571,6.14235,-1040.61995,-0.15459,-0.11579,-1040.66605,-0.16453,-0.13004,1767.859118969,-1568.74776,-0.20585,-0.16225
27459,27642,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,OKTWLZLHYSXMTE-BUHFOSPRSA-N,-5.75,405.74974,-74.61686,687.36994,7.48509,-2005.06363,-0.21308,-0.16203,-2005.13724,-0.21337,-0.16507,3979.738002009,-1251.50457,-0.19437,-0.14977
27460,27643,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,OKXMKCTUSDVMGB-MDZDMXLPSA-N,-3.475,286.20193,-19.01336,516.49859,6.08279,-1172.16287,-0.19403,-0.15124,-1172.18269,-0.19263,-0.15325,1763.153918741,-1095.92542,-0.14895,-0.11684
27461,27644,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,OLPFZGZWGHGUAG-BUHFOSPRSA-N,-3.547,289.02616,-45.92099,518.17402,6.09654,-1250.50698,-0.17583,-0.13086,-1250.55899,-0.18046,-0.13843,2063.288789106,-1271.31323,-0.19694,-0.15183
27462,27645,c1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,OMSANPDCHAJUSN-BUHFOSPRSA-N,-4.578,286.32683,-44.9011,513.38468,6.05723,-1175.32827,-0.1685,-0.13654,-1175.37856,-0.17483,-0.14527,1905.821711343,-1469.60181,-0.20348,-0.15816
27463,27646,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,OPUFMVGRKUWDGD-BUHFOSPRSA-N,-5.903,308.91132,-47.91373,545.47271,6.32057,-1151.22767,-0.14892,-0.11204,-1151.28201,-0.15991,-0.12728,2061.866189262,-1439.89322,-0.19654,-0.149
27464,27647,c1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,OPWKUYRJKWJOMD-BUHFOSPRSA-N,-5.036,292.08111,-20.5604,524.76992,6.15067,-1271.31195,-0.1971,-0.15205,-1271.33398,-0.19334,-0.15219,1899.823452862,-3368.36845,-0.23494,-0.1926
27465,27648,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,OQIFJMVENVTUFC-BUHFOSPRSA-N,-3.959,387.82822,-39.33796,669.87181,7.34149,-2744.96497,-0.21953,-0.1752,-2745.00762,-0.20706,-0.16601,3764.689054658,-2121.54135,-0.20733,-0.16129
27466,27649,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,OQNKSIIKLJDEMS-BUHFOSPRSA-N,-4.045,298.46772,-20.67838,534.66562,6.23188,-1370.46222,-0.20163,-0.15417,-1370.48416,-0.19575,-0.15241,2036.805980641,-4615.17633,-0.26745,-0.22853
27467,27650,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,OQPAKHOUWVPNFQ-VAWYXSNFSA-N,-3.583,419.67448,-38.73797,718.29681,7.7389,-3368.39106,-0.23352,-0.18805,-3368.4332,-0.21505,-0.17248,4780.805208102,-1628.27889,-0.20345,-0.156
27468,27651,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,OSUYWAZRFRAGGS-BUHFOSPRSA-N,-2.454,285.19824,-37.20974,512.2616,6.04801,-1175.33609,-0.17226,-0.13286,-1175.37747,-0.1778,-0.14168,1928.532150199,-2005.06658,-0.21482,-0.16477
27469,27652,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,OVKYVEBBTYFJAW-BUHFOSPRSA-N,-3.892,292.21719,-19.21728,526.63022,6.16593,-1271.30942,-0.19946,-0.15108,-1271.32933,-0.19586,-0.15154,1901.356814811,-1175.34781,-0.17755,-0.1353
27470,27653,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,OWHISANSUBBSLR-BUHFOSPRSA-N,-4.928,427.06662,-46.66375,730.40157,7.83824,-3368.38473,-0.23737,-0.19531,-3368.4363,-0.21697,-0.17762,4823.470173813,-1250.48897,-0.16871,-0.13194
27471,27654,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OWKNVOSRFPVHRV-ZHACJKMWSA-N,-0.816,291.97928,-21.75572,523.30469,6.13864,-1271.30931,-0.19664,-0.15214,-1271.33291,-0.19219,-0.15154,1885.30265485,-1172.15898,-0.19239,-0.14982
27472,27655,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OWUAFHJEYCQEIR-BUHFOSPRSA-N,-1.091,364.01887,-58.08768,631.30955,7.02501,-1628.27621,-0.20185,-0.1589,-1628.33456,-0.20197,-0.16235,2968.909296495,-1469.60836,-0.20328,-0.15841
27473,27656,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,OXNWFPXJSJCQAU-BUHFOSPRSA-N,-4.705,311.51167,-50.55623,551.94754,6.37371,-1151.21826,-0.14559,-0.11247,-1151.27611,-0.15751,-0.12908,2039.823125058,-1469.60733,-0.20455,-0.15648
27474,27657,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,OYVHUGWZJDJJLR-BUHFOSPRSA-N,-4.081,278.61002,-20.95836,501.8841,5.96285,-1073.00469,-0.18948,-0.14506,-1073.02761,-0.18975,-0.14917,1630.160684086,-1151.21171,-0.14625,-0.11731
27475,27658,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,OZUFJJDFKYFFMD-BUHFOSPRSA-N,-5.697,301.73042,-44.64551,537.46502,6.25485,-1095.91782,-0.15447,-0.11739,-1095.96878,-0.16526,-0.13266,1892.719709683,-1100.18447,-0.17945,-0.13425
27476,27659,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,OZZSZTXPPXFRDI-BUHFOSPRSA-N,-4.744,298.50261,-20.31429,535.2184,6.23642,-1370.4631,-0.2021,-0.15425,-1370.4846,-0.19617,-0.15247,2038.113686487,-1073.01092,-0.19032,-0.14707
27477,27660,c1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,PAOMJOASTXHTHW-OUKQBFOZSA-N,-3.874,314.30599,-35.30226,551.53617,6.37033,-1251.50926,-0.1928,-0.14381,-1251.54421,-0.19914,-0.15294,2139.178505481,-1040.61652,-0.16253,-0.1131
27478,27661,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,PEGMRNDBTZVBFS-BUHFOSPRSA-N,-3.667,280.60478,-36.24462,505.09779,5.98922,-1100.17557,-0.17143,-0.13769,-1100.21544,-0.17675,-0.14539,1780.5513875,-1040.61998,-0.15459,-0.11576
27479,27662,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PEQZMNRVYMLEDX-BUHFOSPRSA-N,-3.239,376.77395,-32.34299,635.99274,7.06345,-2744.95156,-0.21611,-0.17206,-2744.98624,-0.20625,-0.16552,3985.356254834,-2005.06425,-0.21304,-0.16201
27480,27663,c1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,PFEKMHDIQKYJHJ-BUHFOSPRSA-N,-3.866,274.94322,-31.1119,496.56559,5.9192,-1025.02938,-0.18339,-0.13523,-1025.06387,-0.18704,-0.14252,1632.634422387,-1172.16288,-0.19407,-0.15126
27481,27664,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PFGCFTSBVNIOSI-BUHFOSPRSA-N,-1.064,291.21533,-19.15306,522.22944,6.12982,-1271.29769,-0.19704,-0.15116,-1271.31787,-0.19384,-0.15183,1921.466304962,-1250.50677,-0.17581,-0.1308
27482,27665,Oc1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,PGJGFRCGGGEJLD-OUKQBFOZSA-N,-3.996,494.86636,-46.10225,916.27018,9.36362,-4615.21878,-0.25892,-0.21868,-4615.26941,-0.23169,-0.19365,7311.315579595,-1175.32834,-0.16852,-0.1366
27483,27666,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4F,PGMPTCDCXXQHAX-BUHFOSPRSA-N,-5.608,285.87909,-45.12448,513.69238,6.05976,-1175.33594,-0.17296,-0.1323,-1175.38604,-0.17945,-0.1421,1904.913845849,-1151.22759,-0.14891,-0.11205
27484,27667,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,PHYXUIOOXHLVKV-VAWYXSNFSA-N,-3.449,338.05185,-47.45565,591.14612,6.6954,-1439.87828,-0.19576,-0.15181,-1439.92633,-0.19775,-0.15773,2587.332301476,-1271.31188,-0.19709,-0.15205
27485,27668,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,PIPDURABWWRZFM-BUHFOSPRSA-N,-5.497,292.96508,-20.46845,526.42182,6.16422,-1271.31459,-0.19757,-0.15404,-1271.33604,-0.19317,-0.15308,1880.221220608,-2744.96495,-0.21954,-0.17518
27486,27669,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4O,PJRYGPTUYRAQQK-VAWYXSNFSA-N,-3.159,284.64513,-20.86124,510.11913,6.03043,-1172.16227,-0.19366,-0.14769,-1172.18532,-0.19257,-0.15069,1779.980821153,-1370.46193,-0.20165,-0.15422
27487,27670,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PKZXZQXDNDSMEX-BUHFOSPRSA-N,-1.138,303.83724,-19.93271,541.19566,6.28547,-1469.59806,-0.2025,-0.15829,-1469.61966,-0.19549,-0.15508,2205.177595179,-3368.39096,-0.23349,-0.18805
27488,27671,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PMAQFUJNPHEPCS-OUKQBFOZSA-N,-1.122,438.08931,-58.28913,743.93537,7.94931,-3368.37879,-0.24607,-0.20641,-3368.44461,-0.21904,-0.1827,4728.329023528,-1175.33611,-0.1723,-0.1329
27489,27672,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PMCZGFAWLXLHLB-BUHFOSPRSA-N,-3.286,365.54777,-61.45282,638.56822,7.08458,-1628.27499,-0.2071,-0.16379,-1628.33722,-0.20294,-0.1633,2914.134409193,-1271.3094,-0.19952,-0.15114
27490,27673,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,PNFZHFLRMMDGNL-OUKQBFOZSA-N,-3.455,288.82075,-54.60056,518.3685,6.09813,-1175.31601,-0.166,-0.13126,-1175.3787,-0.17643,-0.14563,1896.050390359,-3368.3846,-0.23742,-0.19537
27491,27674,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,POJYHBLJIWFMJC-OUKQBFOZSA-N,-3.732,290.77318,-46.04053,520.35541,6.11444,-1250.4929,-0.17045,-0.13288,-1250.54391,-0.17684,-0.14185,2052.400976226,-1271.30927,-0.19663,-0.15214
27492,27675,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,PQLMJOKWJPGIGL-BUHFOSPRSA-N,-5.744,360.65842,-58.98765,622.30725,6.95113,-1628.27479,-0.20219,-0.15725,-1628.33446,-0.20297,-0.16125,3024.44831646,-1628.27652,-0.20187,-0.15888
27493,27676,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,PQVVOAWHXDYUMO-OUKQBFOZSA-N,-3.412,293.18848,-37.35195,524.74211,6.15044,-1040.61486,-0.1572,-0.12236,-1040.65719,-0.16629,-0.13608,1755.022238298,-1151.21814,-0.14563,-0.11247
27494,27677,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,PRURGRMBBWVJGS-BUHFOSPRSA-N,-4.337,318.38634,-50.43942,560.46247,6.44359,-1206.53492,-0.14989,-0.1049,-1206.5924,-0.16162,-0.12119,2205.31189501,-1073.00469,-0.18948,-0.14502
27495,27678,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,PTQCMPXOMUONTE-BUHFOSPRSA-N,-5.668,318.38409,-51.03873,560.2199,6.4416,-1206.53507,-0.14957,-0.10515,-1206.59285,-0.16176,-0.12154,2208.494510332,-1095.9176,-0.15449,-0.11734
27496,27679,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,PUINXSUHMRMWKD-OUKQBFOZSA-N,-0.789,300.76283,-39.76481,533.83142,6.22503,-1095.91711,-0.16108,-0.12095,-1095.96137,-0.1679,-0.13313,1923.930585134,-1370.46282,-0.20212,-0.1543
27497,27680,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PUZOLGCGIPZUJO-VAWYXSNFSA-N,-0.786,387.59888,-68.19448,668.67064,7.33163,-1816.66286,-0.2085,-0.16297,-1816.73153,-0.20682,-0.16456,3435.509157765,-1251.50936,-0.19255,-0.14363
27498,27681,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,PVKMJYQHAAWOKH-BUHFOSPRSA-N,-5.744,298.27905,-19.35189,534.35999,6.22937,-1370.45789,-0.20098,-0.15585,-1370.47828,-0.19582,-0.1545,2053.884516657,-1100.17537,-0.17143,-0.13772
27499,27682,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,PWSGWBROMDVUBT-BUHFOSPRSA-N,-4.79,291.12219,-21.67348,520.75972,6.11776,-1271.30563,-0.19514,-0.15216,-1271.32972,-0.19141,-0.15217,1901.688765403,-2744.95153,-0.21606,-0.17203
27500,27683,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,PWYYFJBNJYQTNO-BUHFOSPRSA-N,-5.517,300.97687,-43.32381,534.1823,6.22791,-1095.93229,-0.15021,-0.11003,-1095.98194,-0.16169,-0.12549,1917.974916447,-1025.02929,-0.18345,-0.13528
27501,27684,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PYCXCCCZRQRNOP-BUHFOSPRSA-N,-3.014,278.84442,-21.10685,502.60735,5.96878,-1073.01365,-0.19133,-0.14323,-1073.03644,-0.1914,-0.14756,1626.589498382,-1271.29769,-0.19706,-0.15118
27502,27685,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,PYECTVKSSNLBLE-OUKQBFOZSA-N,-1.5,310.95394,-51.59301,550.92523,6.36532,-1151.2179,-0.15065,-0.11508,-1151.27713,-0.16297,-0.13186,2042.854794394,-4615.21768,-0.25886,-0.21863
27503,27686,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,PZPOMLMUVBNPOP-BUHFOSPRSA-N,-5.598,286.59787,-20.20269,518.12089,6.0961,-1172.16436,-0.19339,-0.15182,-1172.18568,-0.19114,-0.15284,1746.276526143,-1175.33595,-0.173,-0.13239
27504,27687,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QBQFBJDSHOVTLN-MDZDMXLPSA-N,-0.832,291.97743,-21.00909,524.85887,6.1514,-1271.31316,-0.1976,-0.15193,-1271.33572,-0.19376,-0.15193,1896.834019303,-1439.87849,-0.19576,-0.15183
27505,27688,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,QBXIJLJAZQLEAP-BUHFOSPRSA-N,-3.002,315.50777,-41.53802,560.55559,6.44435,-1251.48919,-0.19749,-0.15101,-1251.53218,-0.19649,-0.15401,2095.342546755,-1271.31457,-0.19754,-0.15401
27506,27689,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,QCFUIJPDAGNYSL-BUHFOSPRSA-N,-1.106,283.13108,-46.3529,509.92731,6.02886,-1100.16253,-0.16952,-0.13345,-1100.21535,-0.17805,-0.14583,1749.87419701,-1172.16223,-0.19366,-0.14768
27507,27690,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,QCJCUDOJEBUECN-VAWYXSNFSA-N,-3.539,285.70425,-44.08131,512.57508,6.05059,-1175.3423,-0.17671,-0.12872,-1175.39217,-0.18296,-0.13893,1907.691955671,-1469.59803,-0.20249,-0.15829
27508,27691,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QDLADTXHLRHWRG-BUHFOSPRSA-N,-1.116,387.17363,-64.77533,661.43757,7.27227,-1816.69104,-0.21055,-0.15911,-1816.75472,-0.21165,-0.16291,3473.731043235,-3368.37848,-0.24609,-0.2064
27509,27692,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,QDMHFBOCQWLTFT-BUHFOSPRSA-N,-5.776,280.71601,-40.15706,505.8922,5.99574,-1100.18022,-0.1752,-0.1333,-1100.2249,-0.18134,-0.1423,1769.707162973,-1628.27544,-0.20707,-0.16379
27510,27693,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,QEBFZTCMMQEQFS-BUHFOSPRSA-N,-5.749,276.23357,-29.29669,499.66823,5.94466,-930.00178,-0.16565,-0.13098,-930.0327,-0.17046,-0.14331,1487.280542081,-1175.31608,-0.16599,-0.13125
27511,27694,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,QFPYIKNFYIGSDX-BUHFOSPRSA-N,-4.863,342.13184,-47.8063,599.52276,6.76415,-1439.90378,-0.20238,-0.15647,-1439.95063,-0.20193,-0.15949,2479.612977646,-1250.49254,-0.1705,-0.1329
27512,27695,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QFWACXTZAGQUCF-BUHFOSPRSA-N,-3.035,285.17605,-20.4256,513.24236,6.05606,-1172.16036,-0.19478,-0.14724,-1172.1824,-0.19324,-0.14995,1769.141383392,-1628.27495,-0.2023,-0.15731
27513,27696,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,QFWXPWQLLKIQBR-BUHFOSPRSA-N,-2.836,364.09483,-55.16116,628.6412,7.00312,-1628.29189,-0.20448,-0.15566,-1628.34642,-0.20673,-0.16047,2967.699710658,-1040.61496,-0.15719,-0.12232
27514,27697,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,QGGWQAXKLWRXNW-BUHFOSPRSA-N,-5.499,341.43525,-51.65447,601.97938,6.78431,-1439.88666,-0.20328,-0.15918,-1439.93899,-0.20008,-0.15987,2458.645638662,-1206.53493,-0.14986,-0.10493
27515,27698,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(O)c4O,QGXJQTSJBSWLBU-VAWYXSNFSA-N,-3.173,290.07159,-30.71331,519.03599,6.10361,-1063.09305,-0.18842,-0.14367,-1063.12562,-0.19064,-0.1497,1739.685659224,-1206.5351,-0.14963,-0.10516
27516,27699,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,QHEHXHCPFVUZCK-OUKQBFOZSA-N,-3.746,431.74597,-51.3013,716.20997,7.72177,-3368.38448,-0.24088,-0.19836,-3368.44183,-0.22249,-0.18154,4930.384691708,-1095.91685,-0.16109,-0.12095
27517,27700,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QIAXVJMRBCMDSR-CMDGGOBGSA-N,-0.827,427.12023,-45.48548,740.58531,7.92182,-3368.3828,-0.23764,-0.19512,-3368.43307,-0.21684,-0.17781,4843.455357261,-1816.66345,-0.2085,-0.16299
27518,27701,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,QJFGDLMKMUXLQP-MDZDMXLPSA-N,-3.4,309.85488,-48.38947,546.43961,6.32851,-1151.22195,-0.14431,-0.11453,-1151.27684,-0.15467,-0.12949,2072.251268601,-1370.4577,-0.20098,-0.15585
27519,27702,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,QJLBLWIERDEAPK-BUHFOSPRSA-N,-4.404,298.99193,-20.24885,536.10963,6.24373,-1370.4578,-0.20156,-0.15597,-1370.47886,-0.19515,-0.15324,2024.82104617,-1271.30559,-0.19516,-0.15216
27520,27703,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,QOXLCFYIWOPGPG-BUHFOSPRSA-N,-4.782,335.94864,-47.92501,586.24817,6.65521,-1439.88457,-0.1991,-0.15081,-1439.93288,-0.2,-0.15566,2581.477472529,-1095.93223,-0.1502,-0.11003
27521,27704,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4F,QPNNMRWNPQWMJW-BUHFOSPRSA-N,-5.513,473.95936,-61.92479,806.35198,8.46155,-3991.78903,-0.24723,-0.20189,-3991.85701,-0.22705,-0.18289,5963.925330962,-1073.01362,-0.19133,-0.14321
27522,27705,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,QQPXTIIAWXAXSW-BUHFOSPRSA-N,-5.495,302.11649,-41.86076,536.94211,6.25056,-1095.92159,-0.16182,-0.11603,-1095.96939,-0.17134,-0.12995,1923.355843111,-1151.2177,-0.15067,-0.11509
27523,27706,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,QRNQZGODJVADSP-BUHFOSPRSA-N,-4.744,310.53992,-49.95556,550.68744,6.36337,-1151.22459,-0.15246,-0.10939,-1151.28206,-0.16476,-0.12643,2029.848188484,-1172.16434,-0.19339,-0.15178
27524,27707,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,QSSSWHWSIJUQCU-MDZDMXLPSA-N,-3.495,420.30116,-42.72707,720.17007,7.75427,-3368.36585,-0.22595,-0.18018,-3368.41234,-0.21434,-0.17131,4946.932523143,-1271.31312,-0.19763,-0.15197
27525,27708,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4,QSVQRMZKDUFGQV-VAWYXSNFSA-N,-3.777,297.60695,-20.64144,532.27898,6.21229,-1370.45863,-0.20042,-0.15438,-1370.48113,-0.19512,-0.15319,2054.777921474,-1251.48957,-0.19748,-0.15101
27526,27709,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,QTPRISJDUQOCOG-MDZDMXLPSA-N,-3.563,293.8729,-40.12535,524.00247,6.14437,-1040.60955,-0.16742,-0.12306,-1040.65511,-0.17522,-0.13622,1772.171220811,-1100.16237,-0.16954,-0.13345
27527,27710,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QTWNVJGTFVYGSN-BUHFOSPRSA-N,-1.122,301.49239,-45.17318,536.68435,6.24845,-1095.92479,-0.1549,-0.11094,-1095.97735,-0.16563,-0.12685,1894.391686433,-1175.3423,-0.17676,-0.12878
27528,27711,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,QUMMGMPGVYTBKF-BUHFOSPRSA-N,-2.495,463.1875,-52.61811,808.88702,8.48235,-3991.78246,-0.24542,-0.2035,-3991.84057,-0.22182,-0.18272,5952.006908254,-1816.69136,-0.21059,-0.15918
27529,27712,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QWKACHQZEPWTSX-BUHFOSPRSA-N,-3.536,292.41493,-36.94992,521.81417,6.12641,-1040.61582,-0.16173,-0.12409,-1040.65762,-0.16931,-0.13684,1774.015481951,-1100.18013,-0.17519,-0.13328
27530,27713,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,QWMPHYFYLJSNTA-BUHFOSPRSA-N,-5.763,302.77624,-42.61004,539.34037,6.27024,-1095.92747,-0.16062,-0.10832,-1095.977,-0.17131,-0.12386,1905.628805964,-930.0018,-0.16565,-0.13098
27531,27714,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,QXCFSGOGBKRBBE-BUHFOSPRSA-N,-4.909,293.57564,-41.02965,525.26173,6.1547,-1040.62926,-0.16191,-0.10885,-1040.67743,-0.17409,-0.12499,1753.720472858,-1439.90405,-0.20237,-0.15646
27532,27715,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,QYMJSQUZWBSNIB-BUHFOSPRSA-N,-5.369,316.0355,-41.13576,560.2914,6.44218,-1251.49348,-0.19786,-0.15185,-1251.53615,-0.19654,-0.15399,2087.832260182,-1172.16032,-0.19479,-0.14724
27533,27716,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,QYNMPSHKGGXCLG-BUHFOSPRSA-N,-5.951,395.70415,-48.63333,674.32472,7.37803,-2744.96448,-0.22893,-0.18353,-2745.01902,-0.21323,-0.17022,3765.33439815,-1628.2923,-0.20446,-0.15566
27534,27717,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QYWAMMYOVSCLBO-VAWYXSNFSA-N,-1.102,317.94297,-40.90734,565.61505,6.48587,-1251.50182,-0.19928,-0.15481,-1251.54301,-0.19735,-0.15663,2043.986724932,-1439.88724,-0.20327,-0.15918
27535,27718,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)cc4C(=O)O,QYXNDJZUHNEOMA-BUHFOSPRSA-N,-3.305,291.27638,-50.0827,521.03915,6.12005,-1250.49037,-0.17073,-0.13216,-1250.54679,-0.17731,-0.14241,2047.283337857,-1063.0931,-0.18844,-0.14366
27536,27719,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,QZJCZTVJEWKNEL-BUHFOSPRSA-N,-4.911,423.78849,-43.0521,703.26026,7.6155,-3368.38714,-0.23504,-0.19109,-3368.43473,-0.21877,-0.17653,4910.214440326,-3368.38433,-0.24088,-0.19837
27537,27720,Oc1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,RACCQAMWIPUPFF-OUKQBFOZSA-N,-4.022,423.09642,-49.67021,716.97635,7.72806,-3368.37831,-0.24592,-0.20437,-3368.43448,-0.22163,-0.18217,4967.658872766,-3368.38269,-0.23762,-0.1951
27538,27721,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RACZDZMKWQHYKI-VAWYXSNFSA-N,-1.061,430.67688,-55.07575,736.70926,7.89001,-3368.3755,-0.2407,-0.19664,-3368.43748,-0.21984,-0.17758,4812.687423653,-1151.22169,-0.1443,-0.1145
27539,27722,O=C(O)c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,RBNXDPOWBQVMKG-BUHFOSPRSA-N,-3.037,423.61737,-43.99021,708.89418,7.66173,-3368.36696,-0.22762,-0.18371,-3368.41487,-0.21221,-0.17156,4828.58932706,-1370.45751,-0.20162,-0.15599
27540,27723,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)c(c4)O,REINWTKFPDMCIP-MDZDMXLPSA-N,-3.383,383.00089,-67.81527,656.43974,7.23125,-1816.66434,-0.2122,-0.16359,-1816.73323,-0.20828,-0.16307,3514.106055823,-1439.88482,-0.19907,-0.15079
27541,27724,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RGGGCYKHQLRYHS-BUHFOSPRSA-N,-2.495,286.16686,-44.98423,514.05708,6.06275,-1175.33409,-0.16855,-0.13318,-1175.3843,-0.17541,-0.14219,1906.887600367,-3991.78907,-0.24725,-0.20192
27542,27725,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RGGQZAYRRXXECY-OUKQBFOZSA-N,-0.818,341.50635,-51.7948,601.8872,6.78355,-1439.88921,-0.20643,-0.15858,-1439.94213,-0.20248,-0.15822,2458.699117041,-1095.9214,-0.16185,-0.11603
27543,27726,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,RGUCTYSEJWILQZ-BUHFOSPRSA-N,-5.756,279.92833,-21.51072,505.9223,5.99599,-1073.01536,-0.19096,-0.14552,-1073.03827,-0.19033,-0.1487,1605.19029581,-1151.22437,-0.15248,-0.10945
27544,27727,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,RIJPZKRSLFFTMW-BUHFOSPRSA-N,-2.495,271.98076,-21.11474,491.27049,5.87574,-973.85733,-0.18679,-0.14061,-973.88044,-0.18936,-0.14731,1503.362199266,-3368.36566,-0.22594,-0.1802
27545,27728,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,RJNIKJLVRXTUOU-BUHFOSPRSA-N,-4.581,318.17787,-49.41397,559.50914,6.43576,-1206.5258,-0.14882,-0.11202,-1206.58187,-0.15916,-0.12683,2224.259990485,-1370.4584,-0.2004,-0.15436
27546,27729,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,RKXTZPUVHSCSSM-BUHFOSPRSA-N,-5.242,285.38325,-21.78388,512.52814,6.0502,-1172.16212,-0.19413,-0.14772,-1172.18575,-0.1919,-0.14956,1753.099121332,-1040.60963,-0.16735,-0.12297
27547,27730,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RLXPQDMIZMXPDT-BUHFOSPRSA-N,-2.992,304.60525,-19.92152,543.79948,6.30684,-1469.60175,-0.20417,-0.15833,-1469.62274,-0.19638,-0.15434,2187.81786144,-1095.92451,-0.15493,-0.11097
27548,27731,c1cc(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,RMRLQFPAJUTYLD-BUHFOSPRSA-N,-3.324,380.63409,-35.69658,656.32081,7.23028,-2744.9711,-0.22661,-0.18432,-2745.01086,-0.21089,-0.1711,3902.244281423,-3991.78262,-0.24548,-0.20351
27549,27732,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,RNWKARTUPKWAHB-BUHFOSPRSA-N,-4.799,395.68514,-47.96925,674.99369,7.38352,-2744.96332,-0.22752,-0.18358,-2745.01665,-0.21197,-0.17079,3769.68444811,-1040.61593,-0.16176,-0.12418
27550,27733,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,ROHDCBREDBHNSR-BUHFOSPRSA-N,-4.69,383.75419,-41.39894,648.94949,7.16978,-2744.95955,-0.23059,-0.18569,-2745.00574,-0.21337,-0.17161,3974.444640007,-1095.92718,-0.16071,-0.10839
27551,27734,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(C(=O)O)c4C(=O)O,ROKDMBQZZMGFRA-BUHFOSPRSA-N,-3.766,388.06283,-67.32996,668.21924,7.32792,-1816.66376,-0.20508,-0.16307,-1816.731,-0.20401,-0.16541,3464.94213059,-1040.6293,-0.16186,-0.10881
27552,27735,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,RONASFMDKXXPPQ-BUHFOSPRSA-N,-3.069,356.49236,-40.80713,618.17596,6.91723,-2121.5413,-0.20756,-0.15983,-2121.58565,-0.20176,-0.15747,2895.626134586,-1251.49362,-0.19793,-0.15183
27553,27736,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RPJCJNLEMRGCCT-OUKQBFOZSA-N,-1.0,345.44816,-36.43218,598.32351,6.75431,-2121.5532,-0.22609,-0.18534,-2121.59476,-0.20841,-0.17034,2929.715121914,-2744.96429,-0.22892,-0.18346
27554,27737,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,RPZLQIDLNTUEEN-OUKQBFOZSA-N,-3.848,272.62647,-19.73799,494.32924,5.90085,-973.85654,-0.18736,-0.14219,-973.87746,-0.19,-0.14861,1502.498513656,-1251.50221,-0.19925,-0.15481
27555,27738,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RQVJPNCAVIDWKN-BUHFOSPRSA-N,-1.511,311.09649,-49.54353,549.62618,6.35466,-1151.21729,-0.14747,-0.11416,-1151.27377,-0.15743,-0.12938,2058.472011007,-1250.49004,-0.17075,-0.13221
27556,27739,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,RQXCDIINJORMDX-BUHFOSPRSA-N,-3.646,363.98707,-57.52317,631.64044,7.02773,-1628.27827,-0.20469,-0.15931,-1628.33608,-0.20398,-0.16182,2976.586741424,-3368.38703,-0.23506,-0.1911
27557,27740,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,RTOUOEQEEMZWBS-BUHFOSPRSA-N,-4.921,285.19006,-20.05388,513.07945,6.05473,-1172.15518,-0.19294,-0.14917,-1172.17665,-0.19179,-0.15171,1774.836961439,-3368.37539,-0.24075,-0.19669
27558,27741,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,RUHUEXAMRASUND-BUHFOSPRSA-N,-4.842,381.30255,-68.14315,651.98304,7.19468,-1816.65337,-0.20776,-0.161,-1816.72331,-0.205,-0.16184,3570.46123359,-3368.36689,-0.22764,-0.18372
27559,27742,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,RYFCFGNSLFBSAK-VAWYXSNFSA-N,-3.798,408.06519,-74.77632,690.39217,7.50989,-2005.07435,-0.21247,-0.1608,-2005.14845,-0.21383,-0.16506,4026.916260299,-1816.66499,-0.21218,-0.16361
27560,27743,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4O,RYYRQJQRKQXPKP-BUHFOSPRSA-N,-3.548,304.7622,-50.79956,543.87257,6.30744,-1095.90298,-0.15356,-0.12307,-1095.96017,-0.16511,-0.14036,1894.845815268,-1175.33413,-0.16862,-0.13323
27561,27744,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,SALBZIBPZBERAP-BUHFOSPRSA-N,-5.539,298.84031,-19.27722,536.41568,6.24624,-1370.46116,-0.1995,-0.15814,-1370.48148,-0.19436,-0.15632,2047.865987213,-1439.88972,-0.20644,-0.15859
27562,27745,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SALOCCUIZPURMP-MDZDMXLPSA-N,-0.791,284.47484,-21.62716,509.97411,6.02924,-1172.15841,-0.19263,-0.14779,-1172.18251,-0.19113,-0.15035,1769.441104019,-1073.01537,-0.19099,-0.14554
27563,27746,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,SBIHKVFOSKRXJJ-BUHFOSPRSA-N,-3.307,491.65791,-56.03191,826.74297,8.62889,-4615.1834,-0.25813,-0.21932,-4615.24716,-0.23047,-0.19402,7343.983118329,-973.85732,-0.1868,-0.14062
27564,27747,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,SCIUNSVIGXKDQM-VAWYXSNFSA-N,-3.536,292.76275,-37.40581,523.23375,6.13806,-1040.62342,-0.16262,-0.11674,-1040.66614,-0.17272,-0.13088,1757.765126494,-1206.52581,-0.14882,-0.11204
27565,27748,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,SCXFUBHAVWENND-BUHFOSPRSA-N,-5.167,273.01905,-20.95988,494.49053,5.90217,-973.85797,-0.18654,-0.14278,-973.88044,-0.18842,-0.14833,1486.564595964,-1172.16209,-0.19414,-0.14772
27566,27749,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4,SDQRHQPUOXCUFH-BUHFOSPRSA-N,-3.972,384.9988,-65.09494,656.88954,7.23494,-1816.67514,-0.20637,-0.15739,-1816.74011,-0.20874,-0.16253,3498.943803691,-1469.6015,-0.20414,-0.15827
27567,27750,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,SENMSHYGYRMORE-VAWYXSNFSA-N,-3.836,448.27683,-94.67691,750.26445,8.00125,-2381.82596,-0.21658,-0.16664,-2381.91978,-0.21698,-0.16979,5201.802983629,-2744.97102,-0.22663,-0.18432
27568,27751,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,SFRKQLXPKXBRLN-BUHFOSPRSA-N,-5.6,280.1381,-35.79632,505.06734,5.98897,-1100.18136,-0.17577,-0.13296,-1100.22148,-0.1814,-0.14172,1782.311420577,-2744.96254,-0.22756,-0.1836
27569,27752,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,SGLFHPHKBOHKRO-BUHFOSPRSA-N,-3.302,340.12348,-47.52649,595.46713,6.73086,-1439.89276,-0.1981,-0.15432,-1439.93997,-0.19899,-0.15862,2520.23873448,-2744.95957,-0.23057,-0.18566
27570,27753,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SGVPGRZDJNKVBP-MDZDMXLPSA-N,-0.804,283.72149,-39.25942,508.42309,6.01651,-1175.34925,-0.17754,-0.13767,-1175.39246,-0.18035,-0.14232,1909.910181639,-1816.66454,-0.20511,-0.16309
27571,27754,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,SHHFPLJWBWHNMK-BUHFOSPRSA-N,-4.58,292.81108,-51.02652,524.12978,6.14541,-1250.48528,-0.16756,-0.12398,-1250.54351,-0.17782,-0.13877,2048.532336436,-2121.54129,-0.20756,-0.15984
27572,27755,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)c(F)c4,SIKZHWRTJBEXRE-BUHFOSPRSA-N,-5.714,469.38649,-60.26078,779.72204,8.243,-3991.78952,-0.25446,-0.21394,-3991.85727,-0.22707,-0.18864,5968.14189964,-2121.55335,-0.22606,-0.18529
27573,27756,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,SLACNTBIWAPAMS-OUKQBFOZSA-N,-1.164,282.47657,-41.23765,507.86203,6.01191,-1100.17088,-0.1724,-0.1289,-1100.21776,-0.18156,-0.14232,1772.732746769,-973.85658,-0.18736,-0.14218
27574,27757,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,SMRFBMVMYVWDQN-OUKQBFOZSA-N,-3.901,282.47042,-43.23086,509.36829,6.02427,-1100.17071,-0.17273,-0.13108,-1100.21926,-0.17996,-0.14233,1739.727334772,-1151.21725,-0.14744,-0.11411
27575,27758,Nc1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,SNEQWRXVUOBAAZ-BUHFOSPRSA-N,-4.745,426.04422,-53.84708,718.50073,7.74057,-3368.37566,-0.24892,-0.20924,-3368.43763,-0.2204,-0.18334,4803.500285364,-1628.27855,-0.20467,-0.15929
27576,27759,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,SNFBYJLOMWFRHN-BUHFOSPRSA-N,-4.764,515.97286,-48.37606,871.11447,8.99304,-5238.58698,-0.25549,-0.21469,-5238.64071,-0.23296,-0.19322,8684.587102035,-1172.15517,-0.19296,-0.14919
27577,27760,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,SNTBTLUBLJETOR-BUHFOSPRSA-N,-3.441,275.98078,-28.75052,499.00153,5.93919,-930.01056,-0.17537,-0.12584,-930.04386,-0.18367,-0.13755,1488.346477328,-1816.65431,-0.20775,-0.16101
27578,27761,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,SOYUJRGPPYWCHD-BUHFOSPRSA-N,-3.542,391.4881,-44.07051,672.61173,7.36397,-2744.96766,-0.22656,-0.17977,-2745.01662,-0.20914,-0.16583,3681.354194841,-2005.07471,-0.21246,-0.16082
27579,27762,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4F,SRYRFCHLBJFRMO-BUHFOSPRSA-N,-5.526,448.96612,-45.82692,744.51614,7.95408,-3991.76919,-0.24109,-0.19799,-3991.8204,-0.22416,-0.18328,6282.557393406,-1095.90283,-0.15356,-0.12317
27580,27763,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,SSSGVNVJTNPFRF-BUHFOSPRSA-N,-3.582,297.84101,-20.64419,531.86188,6.20887,-1370.4559,-0.19851,-0.15625,-1370.47847,-0.19344,-0.15474,2052.609927378,-1370.46093,-0.19947,-0.15812
27581,27764,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,STAMWFWZDHPJHL-BUHFOSPRSA-N,-4.759,364.14014,-57.49759,630.79703,7.02081,-1628.28082,-0.20196,-0.15883,-1628.33811,-0.2017,-0.1619,2986.732991118,-1172.15836,-0.19264,-0.1478
27582,27765,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,STNWBADQHKMOER-BUHFOSPRSA-N,-5.579,285.47962,-21.6755,513.20993,6.0558,-1172.16203,-0.19392,-0.14776,-1172.18554,-0.19172,-0.14964,1752.329741009,-4615.18283,-0.25813,-0.21928
27583,27766,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,SUAHEIVZYKARCP-BUHFOSPRSA-N,-5.437,321.64043,-52.44406,567.76629,6.50353,-1206.51402,-0.15688,-0.1111,-1206.57454,-0.16845,-0.12806,2186.907908469,-1040.62345,-0.16263,-0.11674
27584,27767,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,SVIGZSAUAWCHCQ-BUHFOSPRSA-N,-3.717,319.50993,-50.95261,562.12299,6.45722,-1206.52168,-0.15415,-0.11077,-1206.57919,-0.16394,-0.126,2210.041765007,-973.85799,-0.18654,-0.14277
27585,27768,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SWRUHVJHOUYNPE-VAWYXSNFSA-N,-1.013,294.71338,-50.92961,526.3262,6.16344,-1325.65351,-0.16652,-0.13336,-1325.71061,-0.17268,-0.14154,2221.53099173,-1816.67591,-0.20638,-0.1574
27586,27769,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,SWYPWSGIZHYQGQ-BUHFOSPRSA-N,-2.317,299.70556,-52.30802,535.65272,6.23998,-1400.80881,-0.16518,-0.13339,-1400.8671,-0.17115,-0.14139,2376.457828399,-2381.82616,-0.21656,-0.16662
27587,27770,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SXEYTIJTYZESGP-MDZDMXLPSA-N,-0.852,285.5432,-42.63267,512.87592,6.05306,-1175.33807,-0.17341,-0.13446,-1175.38491,-0.17875,-0.14212,1894.089296703,-1100.18098,-0.1758,-0.13302
27588,27771,O=C(O)c1c(C(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,SXJOIGXQRKNOPJ-BUHFOSPRSA-N,-3.187,453.7011,-49.96393,772.3746,8.1827,-3991.78603,-0.25397,-0.21137,-3991.84316,-0.2244,-0.18446,5908.946342246,-1439.89299,-0.19799,-0.15419
27589,27772,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,SYJIFMRFAJJQIC-BUHFOSPRSA-N,-2.453,304.37082,-18.5784,542.82742,6.29886,-1469.59995,-0.20479,-0.15782,-1469.61929,-0.19783,-0.15483,2205.437608618,-1175.34924,-0.17758,-0.13769
27590,27773,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,SYTSKUKCPRYXOL-OUKQBFOZSA-N,-3.711,398.85783,-51.90843,687.2384,7.48401,-2744.9623,-0.23122,-0.18782,-2745.02063,-0.2117,-0.17165,3688.727462532,-1250.48501,-0.16757,-0.12401
27591,27774,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,TUCDMWQAZLBMLB-MDZDMXLPSA-N,-3.59,279.89821,-33.22899,503.05743,5.97248,-1100.18401,-0.17888,-0.13507,-1100.2203,-0.18252,-0.14238,1772.708763609,-3991.78962,-0.2545,-0.21398
27592,27775,Fc1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,TUIYXSSHMRUMCN-BUHFOSPRSA-N,-5.443,295.8456,-50.19076,527.32191,6.17161,-1325.65283,-0.17078,-0.12817,-1325.70911,-0.17748,-0.13875,2197.22790412,-1100.17063,-0.17248,-0.12901
27593,27776,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4F,TUOLOWKVPPZUAQ-BUHFOSPRSA-N,-5.522,302.63132,-45.74069,539.30699,6.26997,-1095.92904,-0.15715,-0.10736,-1095.98198,-0.17049,-0.12451,1886.838602648,-1100.17048,-0.17275,-0.13111
27594,27777,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,TUVHFOYHAFSKIV-BUHFOSPRSA-N,-5.528,395.86662,-48.74574,676.1354,7.39289,-2744.96398,-0.22678,-0.18227,-2745.01851,-0.21197,-0.16993,3809.332876765,-5238.5871,-0.25551,-0.21469
27595,27778,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,TVNDSDVOTHLUDE-BUHFOSPRSA-N,-4.847,291.67592,-20.12498,523.9259,6.14374,-1271.30702,-0.19756,-0.15162,-1271.32854,-0.19391,-0.15194,1906.464633348,-930.01059,-0.17548,-0.12597
27596,27779,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,TWLBWJCBBSBEGW-BUHFOSPRSA-N,-3.921,285.01915,-33.90852,513.17203,6.05549,-985.31028,-0.17,-0.12417,-985.3487,-0.17803,-0.13722,1615.978933574,-2744.9674,-0.22651,-0.17971
27597,27780,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,TXIGRMDHEWZOJP-BUHFOSPRSA-N,-5.217,285.90574,-36.80588,514.8041,6.06888,-985.31671,-0.16828,-0.11479,-985.36086,-0.17983,-0.12981,1608.184101338,-3991.76935,-0.24106,-0.19798
27598,27781,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,TXRPOHHACFGCNZ-BUHFOSPRSA-N,-4.48,427.25961,-84.34219,717.02654,7.72848,-2193.44417,-0.21693,-0.16693,-2193.52851,-0.21537,-0.16808,4577.409392397,-1370.45566,-0.19854,-0.15625
27599,27782,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,TYKHBNUXLGVTGQ-BUHFOSPRSA-N,-4.641,286.31605,-21.7571,516.00361,6.07872,-1172.16578,-0.19554,-0.1477,-1172.18874,-0.19261,-0.14883,1735.874381191,-1628.28127,-0.20192,-0.15882
27600,27783,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,TZLKKWOFSDCUKC-BUHFOSPRSA-N,-2.514,297.55321,-21.30393,530.63409,6.19879,-1370.45488,-0.19946,-0.15441,-1370.47833,-0.19359,-0.15255,2042.354319066,-1172.16201,-0.19392,-0.14778
27601,27784,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4,UBWWKEUOAZTXKJ-BUHFOSPRSA-N,-5.522,292.50562,-37.95296,521.19064,6.12129,-1040.61289,-0.15479,-0.12346,-1040.65589,-0.16185,-0.13542,1777.9288742,-1206.51407,-0.15691,-0.1111
27602,27785,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,UDXYYWRAIZVDRM-OUKQBFOZSA-N,-3.525,293.9585,-45.37609,524.87756,6.15155,-1325.65671,-0.17043,-0.13541,-1325.70666,-0.17455,-0.14158,2218.383948643,-1206.5217,-0.15416,-0.11077
27603,27786,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,UESPBVNIPBPYCO-OUKQBFOZSA-N,-3.723,452.07675,-48.08149,814.5479,8.52881,-3991.77791,-0.24788,-0.20545,-3991.83175,-0.22281,-0.18237,6040.200620745,-1325.65354,-0.16657,-0.13343
27604,27787,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,UFLIVWXHKHUCIH-BUHFOSPRSA-N,-4.859,297.70672,-21.58167,531.46826,6.20564,-1370.46387,-0.20173,-0.15273,-1370.48736,-0.19571,-0.15121,2039.664070856,-1400.80876,-0.16518,-0.13333
27605,27788,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,UGOYGYKXNIVXKO-BUHFOSPRSA-N,-5.756,282.38744,-42.69881,508.55793,6.01762,-1100.17541,-0.17437,-0.12616,-1100.22378,-0.18289,-0.13893,1756.286506566,-1175.33807,-0.17342,-0.13444
27606,27789,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UGQAMJHJUPGBFD-OUKQBFOZSA-N,-1.566,349.06361,-37.37605,600.64602,6.77337,-2121.54841,-0.2151,-0.17104,-2121.59053,-0.20604,-0.16452,2951.744217151,-3991.78641,-0.25399,-0.21141
27607,27790,Fc1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,UGSBYDMHNABBQN-BUHFOSPRSA-N,-5.684,361.84382,-57.93312,627.14821,6.99086,-1628.28194,-0.20463,-0.15873,-1628.33931,-0.2037,-0.16143,2966.624798103,-1469.59993,-0.20474,-0.15779
27608,27791,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UKIMMRVFNJPWTD-OUKQBFOZSA-N,-1.1,495.70076,-57.1842,819.48876,8.56936,-4615.18243,-0.25053,-0.20731,-4615.24629,-0.23024,-0.18852,7332.045602896,-2744.96208,-0.23133,-0.18802
27609,27792,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,ULZXNPLDDIYXGC-MDZDMXLPSA-N,-3.789,428.41443,-84.52325,720.56985,7.75755,-2193.44929,-0.21624,-0.16593,-2193.53396,-0.21543,-0.16799,4603.531424322,-1100.18377,-0.17892,-0.13509
27610,27793,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4,UPIUDMIULSOMFA-BUHFOSPRSA-N,-5.667,292.97097,-40.05496,523.0656,6.13668,-1040.6234,-0.16284,-0.1167,-1040.66934,-0.17337,-0.1312,1771.101130589,-1325.65283,-0.17078,-0.12814
27611,27794,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UQKBLECXXAAOSY-OUKQBFOZSA-N,-1.158,289.03621,-43.57499,517.46644,6.09073,-1250.50213,-0.17493,-0.13553,-1250.55005,-0.17878,-0.14217,2067.039040893,-1095.92879,-0.1571,-0.10733
27612,27795,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,UQKZNRDZIKAOAG-BUHFOSPRSA-N,-5.77,277.36654,-35.38691,500.14878,5.94861,-1025.01211,-0.17504,-0.13362,-1025.05214,-0.18321,-0.14604,1640.576288067,-2744.96395,-0.2268,-0.18229
27613,27796,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,URWVLGDCALZMQH-BUHFOSPRSA-N,-3.362,301.86615,-44.48542,534.65101,6.23176,-1095.91287,-0.15207,-0.12119,-1095.964,-0.16077,-0.13482,1921.355545949,-1271.307,-0.19758,-0.15161
27614,27797,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,USESARYOJQBXTH-BUHFOSPRSA-N,-4.911,356.29265,-41.86033,616.34103,6.90217,-2121.54254,-0.20904,-0.16089,-2121.58932,-0.20323,-0.15802,2836.215021323,-985.31032,-0.17002,-0.12419
27615,27798,Fc1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,USKIJMZWDPBXEQ-BUHFOSPRSA-N,-5.383,285.36181,-40.34833,512.07749,6.0465,-1175.33907,-0.17566,-0.13285,-1175.38405,-0.18089,-0.14216,1916.076898293,-985.31674,-0.16832,-0.11482
27616,27799,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,USQQTZWUVXRTOD-BUHFOSPRSA-N,-4.785,283.72469,-32.80172,509.38045,6.02437,-985.32348,-0.16695,-0.11831,-985.36128,-0.17618,-0.13125,1627.318002171,-2193.44455,-0.21691,-0.16691
27617,27800,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,UUMAIQYMKBTTOT-BUHFOSPRSA-N,-5.688,292.66098,-38.91826,521.31372,6.1223,-1040.61405,-0.15874,-0.12339,-1040.65837,-0.16663,-0.13586,1785.236019732,-1172.16576,-0.19557,-0.14772
27618,27801,c1ccc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,UUNOYWZYCHZKSK-BUHFOSPRSA-N,-3.489,303.47711,-44.12201,540.08701,6.27637,-1095.91472,-0.16627,-0.11469,-1095.96505,-0.17455,-0.12922,1905.254258232,-1370.45446,-0.1995,-0.15446
27619,27802,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,UVKRZWFLACKNTI-OUKQBFOZSA-N,-3.918,316.51188,-18.00399,558.95719,6.43123,-1667.89025,-0.20987,-0.16436,-1667.90914,-0.19978,-0.15807,2521.416165819,-1040.61297,-0.15481,-0.12342
27620,27803,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,UWVJNOHHTPWQOA-VAWYXSNFSA-N,-1.051,422.95734,-47.27442,706.73132,7.64398,-3368.37309,-0.23655,-0.19139,-3368.42682,-0.21707,-0.1743,4885.287642657,-1325.65672,-0.17042,-0.13537
27621,27804,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,UXBFGWDVSRKBIJ-BUHFOSPRSA-N,-3.942,290.66476,-46.07537,519.26818,6.10552,-1250.49721,-0.17274,-0.12866,-1250.5488,-0.17923,-0.13885,2053.368836776,-3991.778,-0.24789,-0.20548
27622,27805,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,UXXYNJWPCCAQBK-BUHFOSPRSA-N,-5.764,352.269,-40.57261,613.59682,6.87965,-2121.54654,-0.21843,-0.17607,-2121.592,-0.20448,-0.16542,2846.530601618,-1370.46337,-0.20174,-0.15275
27623,27806,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UZLLVSDNRIMSNL-VAWYXSNFSA-N,-0.851,292.49863,-20.53845,525.96692,6.16049,-1271.31123,-0.19879,-0.15161,-1271.33275,-0.19445,-0.15119,1885.246313849,-1100.17508,-0.17448,-0.12628
27624,27807,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(c4)O,VBAQMOCTMQIFCD-BUHFOSPRSA-N,-3.838,359.94336,-58.08609,620.89587,6.93955,-1628.27337,-0.2034,-0.15583,-1628.33213,-0.20304,-0.15898,3024.131162161,-2121.54835,-0.2151,-0.17102
27625,27808,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,VBEUSLYWCLVRJK-BUHFOSPRSA-N,-3.304,313.05962,-41.68408,553.75707,6.38856,-1251.48777,-0.19551,-0.14839,-1251.53147,-0.19573,-0.15258,2137.688530377,-1628.28226,-0.20465,-0.15873
27626,27809,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,VBLJVJSKOWWTCK-BUHFOSPRSA-N,-5.674,386.00907,-64.5822,660.11516,7.26142,-1816.68568,-0.21092,-0.15972,-1816.74895,-0.21153,-0.16294,3452.714366062,-4615.1819,-0.25056,-0.20731
27627,27810,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,VCFYADAEHGOUTN-BUHFOSPRSA-N,-5.65,277.4505,-38.09352,501.14015,5.95674,-1025.00926,-0.17341,-0.13561,-1025.05223,-0.18006,-0.14595,1606.977747064,-2193.44982,-0.21627,-0.16595
27628,27811,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,VCQAHIQRENGOOP-BUHFOSPRSA-N,-5.558,364.9263,-62.25888,636.98131,7.07156,-1628.27406,-0.2103,-0.16291,-1628.33787,-0.2053,-0.16158,2892.372636446,-1040.62345,-0.16277,-0.11662
27629,27812,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VGXXIPGUUNAQQO-BUHFOSPRSA-N,-1.067,391.40893,-43.46372,672.22071,7.36076,-2744.96622,-0.22447,-0.17944,-2745.01396,-0.20756,-0.16644,3683.124433918,-1250.50201,-0.17492,-0.13551
27630,27813,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,VHPVEHQRKJLPHT-BUHFOSPRSA-N,-3.58,291.9756,-30.68778,524.43585,6.14793,-1063.10179,-0.19005,-0.14706,-1063.13311,-0.19166,-0.15267,1698.236487829,-1025.01192,-0.17492,-0.13345
27631,27814,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(c4)O,VJAPREYHCINUQC-BUHFOSPRSA-N,-3.79,289.39784,-44.17879,518.354,6.09801,-1250.49617,-0.17065,-0.13983,-1250.5444,-0.17411,-0.14499,2064.532988046,-1095.91249,-0.15207,-0.12118
27632,27815,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,VJQYMJNUCLREHO-ZHACJKMWSA-N,-3.599,268.38278,-22.46446,485.84194,5.83119,-875.88579,-0.1562,-0.06941,-875.91017,-0.16291,-0.07605,1406.839722938,-2121.54239,-0.20907,-0.16092
27633,27816,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4,VJTLISRKVUSHKV-BUHFOSPRSA-N,-3.262,433.59723,-61.84324,733.7872,7.86603,-3369.56401,-0.22067,-0.14526,-3369.63116,-0.19874,-0.13304,4898.643654611,-1175.33908,-0.17564,-0.13282
27634,27817,c1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(N)c4N,VKSWXMDNPSVEAW-BUHFOSPRSA-N,-4.666,282.47093,-23.94682,509.47523,6.02515,-1074.19797,-0.16414,-0.07855,-1074.22436,-0.16555,-0.08012,1642.804462544,-985.32351,-0.167,-0.11836
27635,27818,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,VLHPVJFZFXKNNJ-BUHFOSPRSA-N,-4.746,397.94585,-64.67083,667.60852,7.32291,-2006.29215,-0.19509,-0.15798,-2006.35207,-0.19079,-0.15055,4092.981027521,-1040.61413,-0.15876,-0.12332
27636,27819,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,VMSBPDQQDGBFSK-BUHFOSPRSA-N,-4.848,275.47644,-23.14712,497.88024,5.92999,-975.04192,-0.16159,-0.07523,-975.06728,-0.16538,-0.07922,1523.559841801,-1095.91456,-0.16611,-0.11452
27637,27820,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,VNMVYUCTXYEQTE-BUHFOSPRSA-N,-4.742,300.17225,-22.81161,534.12765,6.22746,-1371.64839,-0.17431,-0.08606,-1371.67014,-0.17121,-0.08358,2095.862807963,-1667.89023,-0.20988,-0.16435
27638,27821,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,VNOTYGQKKQYABU-BUHFOSPRSA-N,-2.992,341.30859,-53.22552,601.14581,6.77747,-1441.08003,-0.17996,-0.1102,-1441.13453,-0.18091,-0.10924,2555.833543913,-3368.37292,-0.23655,-0.1914
27639,27822,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)ccc4F,VNPAZOSSAZNIIL-BUHFOSPRSA-N,-5.778,364.89766,-63.74091,635.9234,7.06288,-1629.4658,-0.18591,-0.1225,-1629.5315,-0.18464,-0.12162,2992.595873096,-1250.49702,-0.17275,-0.12867
27640,27823,Fc1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,VOCGPABZDRVBHB-BUHFOSPRSA-N,-5.721,304.14238,-42.45929,542.38138,6.2952,-1097.08788,-0.13603,-0.0538,-1097.13821,-0.14783,-0.06356,1932.556151669,-2121.54646,-0.21848,-0.17613
27641,27824,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,VPCOFGBPUDUGHR-BUHFOSPRSA-N,-4.807,281.50175,-41.32912,505.6108,5.99343,-1101.35743,-0.14938,-0.06407,-1101.4025,-0.15988,-0.07019,1829.042353561,-1271.3112,-0.1988,-0.15162
27642,27825,Fc1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,VPGVEVCCFDTDRY-BUHFOSPRSA-N,-5.33,293.79645,-34.9806,528.23944,6.17914,-1064.28565,-0.16991,-0.08291,-1064.32312,-0.17254,-0.0913,1738.991073508,-1628.27375,-0.20345,-0.15586
27643,27826,Nc1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,VPJHJKVTDYVNSL-BUHFOSPRSA-N,-4.911,301.44883,-22.11821,539.49184,6.27149,-1371.6409,-0.17462,-0.08614,-1371.66515,-0.17062,-0.08306,2082.844814078,-1251.48801,-0.19552,-0.14841
27644,27827,c1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,VTKLKJJHHFIWES-BUHFOSPRSA-N,-5.541,295.27936,-22.15803,528.48538,6.18116,-1272.49905,-0.17276,-0.08394,-1272.52313,-0.17056,-0.08266,1936.990739315,-1816.6862,-0.21101,-0.15981
27645,27828,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,VTXOQWTVGYZLER-BUHFOSPRSA-N,-5.87,304.79627,-45.13503,542.08487,6.29277,-1097.0824,-0.13508,-0.06078,-1097.13545,-0.14948,-0.07033,1942.718450332,-1025.00896,-0.17343,-0.13563
27646,27829,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,VTYNSJGIGJCMEB-BUHFOSPRSA-N,-3.709,282.87899,-43.47509,509.50411,6.02538,-1101.35351,-0.1583,-0.06936,-1101.40288,-0.1658,-0.07439,1810.600322443,-1628.27448,-0.21031,-0.16295
27647,27830,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,VUXJDYVOUROQQE-BUHFOSPRSA-N,-3.794,433.68023,-60.82656,736.04682,7.88457,-3369.57741,-0.22332,-0.14161,-3369.64612,-0.19843,-0.12014,4758.724984262,-2744.96613,-0.22444,-0.1794
27648,27831,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4O,VVILIPSDWUYWPZ-OUKQBFOZSA-N,-3.845,362.10717,-52.95491,621.85271,6.9474,-1629.51416,-0.17275,-0.13193,-1629.56212,-0.17714,-0.13273,3045.792728778,-1063.10181,-0.19005,-0.14707
27649,27832,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VVYDXDJZMGTSRK-BUHFOSPRSA-N,-2.982,293.16277,-47.31097,524.3811,6.14748,-1251.66309,-0.15151,-0.06831,-1251.71713,-0.15973,-0.07346,2096.968861013,-1250.49609,-0.17065,-0.13989
27650,27833,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,VWEVUEGNHGMXNY-BUHFOSPRSA-N,-4.044,287.62084,-33.83687,516.2925,6.08109,-986.48581,-0.14345,-0.05972,-986.52407,-0.15369,-0.06956,1652.891906494,-875.88576,-0.15624,-0.06942
27651,27834,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)N,VWLRYZJUSKUTNQ-BUHFOSPRSA-N,-4.699,273.50346,-31.03723,495.56323,5.91097,-951.03978,-0.15992,-0.06979,-951.07395,-0.16837,-0.07663,1540.753327744,-3369.56404,-0.22072,-0.14534
27652,27835,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(c4)C(=O)O,VWSQAOJVGBOIJG-BUHFOSPRSA-N,-3.886,300.5406,-22.68463,535.46599,6.23845,-1371.65463,-0.17725,-0.08862,-1371.67617,-0.17371,-0.08597,2091.317494416,-1074.19799,-0.16414,-0.07854
27653,27836,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,VWULRHAMDUYHOP-BUHFOSPRSA-N,-5.743,477.06923,-61.01146,790.68913,8.33301,-3992.99903,-0.22545,-0.15334,-3993.06501,-0.20377,-0.13833,6037.693690217,-975.04175,-0.16142,-0.07515
27654,27837,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,VXLFQUJIOCFJPV-BUHFOSPRSA-N,-3.361,284.75375,-49.28384,513.87781,6.06128,-1101.34813,-0.15369,-0.06643,-1101.40298,-0.16361,-0.07445,1789.170370533,-1371.64809,-0.1743,-0.08605
27655,27838,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,VXNMTVRRVFIHOL-BUHFOSPRSA-N,-3.796,456.47376,-47.33387,762.61696,8.10263,-3992.97677,-0.20919,-0.15766,-3993.02741,-0.19407,-0.14384,6196.235372439,-1441.08008,-0.17997,-0.11024
27656,27839,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4C(=O)O,VYEHNKPZLGGQAZ-BUHFOSPRSA-N,-4.423,282.17081,-35.15018,507.37555,6.00791,-1101.35604,-0.15637,-0.06905,-1101.39635,-0.16192,-0.07309,1811.977288523,-1629.46612,-0.18589,-0.12253
27657,27840,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,VYFLSLXHGHQRIS-BUHFOSPRSA-N,-0.869,293.64564,-22.65893,524.5556,6.14891,-1272.50101,-0.17001,-0.08094,-1272.52264,-0.16941,-0.0807,1954.241215467,-1097.08776,-0.13603,-0.0538
27658,27841,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,VYGLRMLKLZYLGN-OUKQBFOZSA-N,-1.146,305.63691,-46.75053,545.07584,6.31731,-1097.08476,-0.13573,-0.05429,-1097.13553,-0.14926,-0.0646,1939.145465885,-1101.35716,-0.14935,-0.06406
27659,27842,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,VYHXNNKSCHBWPN-BUHFOSPRSA-N,-4.886,404.59083,-74.36575,686.02127,7.47402,-2006.26338,-0.17957,-0.14117,-2006.33374,-0.18307,-0.14234,4116.253274618,-1064.28572,-0.17,-0.08296
27660,27843,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,WAJDUQJTRATFHH-BUHFOSPRSA-N,-5.654,293.95124,-23.59385,525.86335,6.15964,-1272.50303,-0.16824,-0.08027,-1272.52587,-0.16725,-0.07964,1938.685020122,-1371.6407,-0.17463,-0.08614
27661,27844,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,WAKMALAWLCFOHB-BUHFOSPRSA-N,-3.288,295.57319,-41.50596,528.60111,6.18211,-1041.78658,-0.14212,-0.05641,-1041.83394,-0.15431,-0.06606,1807.36718077,-1272.49899,-0.17271,-0.08392
27662,27845,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,WDINGAXMYSINHK-OUKQBFOZSA-N,-0.79,287.31903,-23.231,515.19964,6.07213,-1173.35439,-0.16589,-0.07734,-1173.37658,-0.16698,-0.07889,1804.430351482,-1097.08211,-0.13505,-0.06078
27663,27846,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,WDMDXXGWFVPMPA-BUHFOSPRSA-N,-4.71,282.59145,-38.46286,508.15469,6.01431,-1101.35321,-0.15128,-0.06765,-1101.39683,-0.15928,-0.07256,1819.882887138,-1101.35304,-0.15828,-0.06935
27664,27847,c1c(N)c(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,WEALAUPNZWLZMP-BUHFOSPRSA-N,-4.904,278.66234,-36.19857,503.42493,5.97549,-1026.19509,-0.15422,-0.06701,-1026.23502,-0.16319,-0.07421,1670.03998228,-3369.57764,-0.22332,-0.14157
27665,27848,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WEPDRHODETVMOH-VAWYXSNFSA-N,-1.025,359.27659,-61.26371,624.95271,6.97285,-1629.48084,-0.17912,-0.12344,-1629.5424,-0.17961,-0.12216,3021.683417886,-1629.51437,-0.17275,-0.13189
27666,27849,Fc1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4F,WFGMDDLEDSIYLU-BUHFOSPRSA-N,-5.738,289.90026,-52.87285,520.5252,6.11583,-1176.50385,-0.15181,-0.06349,-1176.56281,-0.163,-0.07252,1941.421876757,-1251.66312,-0.15153,-0.06832
27667,27850,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,WFJHSCOKPYETOU-BUHFOSPRSA-N,-4.632,425.58232,-52.48312,736.99576,7.89236,-3369.55817,-0.21552,-0.14691,-3369.61442,-0.1958,-0.13249,4893.176128238,-986.48581,-0.14331,-0.05968
27668,27851,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(N)c4N,WFUJJDHQGYDCIY-BUHFOSPRSA-N,-4.76,292.53378,-51.71468,522.84236,6.13485,-1251.66489,-0.14738,-0.0619,-1251.72224,-0.15934,-0.0698,2117.064134837,-951.03981,-0.15999,-0.06985
27669,27852,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WHACUMGARAWIMB-VAWYXSNFSA-N,-0.829,287.89805,-43.96275,516.40046,6.08198,-1176.50935,-0.15517,-0.06691,-1176.55895,-0.16194,-0.07246,1949.377087954,-1371.6543,-0.17723,-0.08861
27670,27853,Nc1c(N)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,WIBIPAULHWXBRD-BUHFOSPRSA-N,-4.611,300.4657,-24.2721,535.95377,6.24245,-1371.65004,-0.17485,-0.08817,-1371.67346,-0.17103,-0.08492,2078.214921501,-3992.99913,-0.22542,-0.1533
27671,27854,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4N,WIRNLAXSRLIHJJ-BUHFOSPRSA-N,-4.734,299.02662,-24.4602,532.56119,6.21461,-1371.65478,-0.17002,-0.08372,-1371.67622,-0.16745,-0.08154,2080.931170798,-1101.34783,-0.15366,-0.0664
27672,27855,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4N,WLODCVCMMYGGAW-BUHFOSPRSA-N,-4.574,390.58743,-39.79153,642.02681,7.11297,-2746.16459,-0.1962,-0.12689,-2746.20681,-0.18796,-0.12017,3963.928878486,-3992.97685,-0.2091,-0.15775
27673,27856,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)C(=O)O,WMFVCGRIOVOMAK-BUHFOSPRSA-N,-3.712,317.60899,-21.86768,560.37786,6.44289,-1669.08471,-0.18208,-0.09387,-1669.1031,-0.17419,-0.0913,2568.387800367,-1101.35588,-0.15638,-0.06906
27674,27857,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,WOMHPGIKGQBXGM-BUHFOSPRSA-N,-1.281,293.8016,-54.93746,525.92628,6.16016,-1251.66176,-0.14881,-0.06389,-1251.72406,-0.15913,-0.07057,2097.830182114,-1272.50092,-0.16998,-0.08092
27675,27858,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)C(=O)O,WOPUJZAGLNMZQO-BUHFOSPRSA-N,-3.871,436.67408,-58.64958,737.9636,7.9003,-3369.58188,-0.2111,-0.13381,-3369.64557,-0.19264,-0.11752,4757.879938883,-1097.08445,-0.13573,-0.05428
27676,27859,c1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,WOTSQQOEFJKDCK-VAWYXSNFSA-N,-3.593,289.4714,-49.56353,521.90089,6.12712,-1176.5022,-0.1537,-0.06387,-1176.55668,-0.1609,-0.06988,1913.292018148,-2006.26403,-0.17954,-0.14116
27677,27860,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,WPJBZYOXSCCCHC-OUKQBFOZSA-N,-1.11,463.24942,-47.6048,762.88196,8.1048,-3993.00752,-0.22855,-0.15769,-3993.05947,-0.20549,-0.14102,6126.469808444,-1272.50299,-0.16823,-0.08029
27678,27861,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,WPPCHEHNKJFUCM-OUKQBFOZSA-N,-0.991,286.66941,-45.36527,514.00006,6.06228,-1176.51306,-0.14433,-0.06027,-1176.56278,-0.15508,-0.06706,1967.88351579,-1041.78662,-0.1421,-0.05641
27679,27862,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,WPQVEMORBGYTDY-OUKQBFOZSA-N,-1.127,284.16266,-43.68154,510.36522,6.03245,-1101.35428,-0.14493,-0.06163,-1101.40045,-0.15568,-0.07085,1796.193304953,-1173.35434,-0.16577,-0.07732
27680,27863,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WQHZYTAOKBXZFZ-VAWYXSNFSA-N,-1.109,306.3262,-47.26544,547.32104,6.33574,-1097.08014,-0.14142,-0.05766,-1097.13239,-0.1549,-0.0694,1928.553052628,-1101.35298,-0.15128,-0.06766
27681,27864,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WSPBHOPHXXPGHN-BUHFOSPRSA-N,-3.003,489.61953,-49.40312,813.90458,8.52353,-4616.40187,-0.22393,-0.15681,-4616.45423,-0.20324,-0.13996,7335.073520221,-1026.19516,-0.1542,-0.067
27682,27865,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,WSZDAMMTXALEFG-OUKQBFOZSA-N,-3.826,295.65499,-23.17844,530.55859,6.19817,-1272.50056,-0.17373,-0.08627,-1272.52622,-0.17084,-0.0842,1920.347202547,-1629.48108,-0.17916,-0.12353
27683,27866,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,WTCTVRZLLUNERF-BUHFOSPRSA-N,-3.706,298.69,-23.34836,530.93424,6.20126,-1371.65261,-0.172,-0.08443,-1371.67279,-0.16976,-0.08258,2097.798954217,-1176.50348,-0.15183,-0.06349
27684,27867,c1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4,WTFVMGDHYMRKHR-BUHFOSPRSA-N,-5.21,340.32707,-28.94503,597.9555,6.75128,-2122.74522,-0.17829,-0.11671,-2122.77433,-0.17409,-0.11428,3028.466104887,-3369.5583,-0.21564,-0.1469
27685,27868,Fc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,WTMWNLOFEIPURA-BUHFOSPRSA-N,-4.958,287.80693,-43.79283,516.53046,6.08305,-1176.50992,-0.15565,-0.06958,-1176.56009,-0.16175,-0.07388,1938.297821529,-1251.6649,-0.14745,-0.06193
27686,27869,Nc1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,WUNIKXPMQIIITP-BUHFOSPRSA-N,-4.722,343.5787,-53.50671,603.95059,6.80049,-1441.09424,-0.18201,-0.11164,-1441.14699,-0.18179,-0.11423,2525.738605347,-1176.50926,-0.15517,-0.06691
27687,27870,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,WWNQZCUHXGHIHP-BUHFOSPRSA-N,-5.55,345.9796,-39.18405,602.98881,6.79259,-2122.74068,-0.19385,-0.11862,-2122.78515,-0.18228,-0.10756,3005.701283645,-1371.64979,-0.17486,-0.0882
27688,27871,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,WWPMNUGAIVQLCJ-BUHFOSPRSA-N,-5.75,285.9052,-33.49888,512.79479,6.05239,-986.48644,-0.14408,-0.06506,-986.52352,-0.15424,-0.07223,1681.79387807,-1371.6544,-0.1701,-0.08375
27689,27872,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,WWXNYJDCQGZKCU-OUKQBFOZSA-N,-1.182,292.60609,-23.30615,521.61369,6.12476,-1272.51139,-0.16787,-0.07978,-1272.53141,-0.16791,-0.07999,1950.87400186,-2746.16338,-0.19626,-0.12696
27690,27873,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,WXSXUXSEDBTODL-BUHFOSPRSA-N,-1.284,288.37711,-47.16972,517.96855,6.09485,-1176.50752,-0.14774,-0.06479,-1176.56109,-0.15639,-0.06999,1946.064426336,-1669.08451,-0.1821,-0.09388
27691,27874,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,WYEPTWRURPJWGS-OUKQBFOZSA-N,-1.009,288.19503,-47.06462,517.37026,6.08994,-1176.51055,-0.15041,-0.06177,-1176.5637,-0.15803,-0.06806,1944.851021743,-1251.66179,-0.14879,-0.06388
27692,27875,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,WYKWVDMUOAJYEA-BUHFOSPRSA-N,-2.981,487.28331,-50.92201,790.07711,8.32799,-4616.38966,-0.23415,-0.16067,-4616.44606,-0.20969,-0.14425,7501.022883707,-3369.58197,-0.21105,-0.13378
27693,27876,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,WYTIFONONQVVDL-BUHFOSPRSA-N,-1.529,405.09106,-58.46506,695.07826,7.54835,-2746.15208,-0.19887,-0.121,-2746.21559,-0.18674,-0.11144,3731.706613466,-1176.50201,-0.15364,-0.06382
27694,27877,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4S(=O)(=O)O,WYXWIBHVXNSXNX-BUHFOSPRSA-N,-1.506,298.70983,-55.21182,532.92158,6.21757,-1326.81939,-0.14593,-0.0597,-1326.88187,-0.1561,-0.06668,2247.545194914,-3993.00759,-0.2286,-0.15768
27695,27878,c1ccc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,WZOYOMDTHMNHNA-BUHFOSPRSA-N,-4.928,502.63338,-50.99307,829.24314,8.64941,-4616.42823,-0.22508,-0.16867,-4616.48196,-0.20465,-0.14903,7363.360741547,-1176.51273,-0.14432,-0.06025
27696,27879,Nc1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,XACMSRISKYKIIT-BUHFOSPRSA-N,-4.849,287.37905,-23.55591,515.90766,6.07794,-1173.3536,-0.16831,-0.08065,-1173.37616,-0.1689,-0.08159,1802.553534288,-1101.35394,-0.14495,-0.06169
27697,27880,O=C(O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,XAUZDAXIAOAQQA-BUHFOSPRSA-N,-3.352,321.88052,-55.74041,567.59736,6.50214,-1207.68597,-0.13008,-0.04389,-1207.74649,-0.14336,-0.05541,2242.455748831,-1097.08003,-0.1414,-0.05765
27698,27881,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,XDWDIRIJKONCMX-BUHFOSPRSA-N,-5.683,469.72123,-52.73919,766.70381,8.13617,-3993.00493,-0.21316,-0.15748,-3993.06017,-0.19764,-0.14131,6150.576578128,-4616.40152,-0.22389,-0.15681
27699,27882,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,XEBJCUNYCMEBIS-BUHFOSPRSA-N,-2.746,294.10887,-35.372,526.89904,6.16814,-1064.28889,-0.16639,-0.08961,-1064.32484,-0.16927,-0.09771,1737.919958891,-1272.5005,-0.17379,-0.08632
27700,27883,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,XEYBJWXZNFOPIR-BUHFOSPRSA-N,-2.422,304.55068,-46.73541,541.59231,6.28872,-1097.08692,-0.13612,-0.04831,-1097.13929,-0.14765,-0.05852,1954.765420061,-1371.65225,-0.17215,-0.08448
27701,27884,c1c(N)cc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(c4)N,XGBLBJSDRJFMDM-BUHFOSPRSA-N,-4.679,279.75261,-40.523,505.01049,5.98851,-1026.19296,-0.15537,-0.06997,-1026.2377,-0.16317,-0.07729,1645.559321479,-2122.74531,-0.17832,-0.11672
27702,27885,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)cc(F)c4,XGEPGXPBCAKNGF-BUHFOSPRSA-N,-5.597,296.2605,-40.10942,531.09993,6.20262,-1041.78062,-0.14538,-0.06099,-1041.82441,-0.15656,-0.07091,1803.020753897,-1176.50985,-0.15564,-0.06958
27703,27886,Fc1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,XGKMYHJXSYZGQI-BUHFOSPRSA-N,-5.764,366.7064,-68.73725,641.60639,7.10952,-1629.45648,-0.19428,-0.10641,-1629.52867,-0.18738,-0.10485,2938.233465614,-1441.09432,-0.1821,-0.11166
27704,27887,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XHGVAGZKBATTEZ-MDZDMXLPSA-N,-0.828,297.41734,-41.15021,533.67802,6.22377,-1041.78003,-0.13899,-0.05583,-1041.82768,-0.15117,-0.06688,1790.202741087,-2122.74088,-0.19389,-0.11862
27705,27888,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,XIJBWYIFAHODJB-BUHFOSPRSA-N,-4.635,366.09835,-60.0168,640.18178,7.09783,-1629.48567,-0.18404,-0.11907,-1629.54352,-0.18462,-0.12165,3025.953145269,-986.48647,-0.14406,-0.06505
27706,27889,c1c(F)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,XJXGWQZNMNQTEL-BUHFOSPRSA-N,-5.107,285.37217,-48.05557,514.00227,6.0623,-1101.34742,-0.15388,-0.06614,-1101.40104,-0.16316,-0.07488,1789.739227135,-1272.51131,-0.16787,-0.07978
27707,27890,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(cc4)C(=O)O,XKGFXKIHPGKCRW-BUHFOSPRSA-N,-2.994,282.70551,-42.19743,509.40195,6.02455,-1101.35541,-0.14667,-0.06203,-1101.4017,-0.15743,-0.07072,1799.508652662,-1176.50719,-0.14776,-0.0648
27708,27891,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,XKPNDSLQPYKMOQ-BUHFOSPRSA-N,-2.425,282.58659,-39.49316,508.93265,6.02069,-1101.35524,-0.15516,-0.06584,-1101.39968,-0.16196,-0.07142,1814.337511432,-1176.51037,-0.15039,-0.06175
27709,27892,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,XMWYENCBUIHFCW-OUKQBFOZSA-N,-3.909,430.18962,-53.69666,755.34139,8.04292,-3369.5782,-0.21873,-0.14686,-3369.63686,-0.19767,-0.13415,4897.544560581,-4616.38887,-0.23415,-0.16066
27710,27893,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,XNOFQDPIYYQLRM-BUHFOSPRSA-N,-3.77,300.45848,-24.17399,537.21384,6.25279,-1371.65034,-0.17249,-0.08552,-1371.67366,-0.16911,-0.08264,2078.194302761,-2746.15216,-0.19887,-0.12103
27711,27894,Oc1cc(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,XNZGYCWSTUTRQJ-OUKQBFOZSA-N,-3.694,555.18563,-54.01247,877.50386,9.04548,-5863.20196,-0.23887,-0.1791,-5863.26065,-0.2148,-0.15799,10331.355008291,-1326.8194,-0.14593,-0.05969
27712,27895,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)c(O)cc4,XOFBGAHFENJMSH-ZHACJKMWSA-N,-3.543,361.16173,-57.38313,628.51811,7.00211,-1629.49364,-0.17767,-0.13688,-1629.54863,-0.17942,-0.13698,3033.718743726,-4616.42788,-0.22516,-0.16868
27713,27896,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,XPWALXRZFYIFLX-OUKQBFOZSA-N,-0.791,296.86174,-41.95183,531.86878,6.20893,-1041.7789,-0.14493,-0.05749,-1041.82666,-0.15667,-0.06787,1807.346727186,-1173.35355,-0.16823,-0.08063
27714,27897,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,XRHYOBZSPIPUEG-OUKQBFOZSA-N,-3.854,286.96955,-22.89433,514.34389,6.0651,-1173.34813,-0.16569,-0.07757,-1173.37035,-0.16697,-0.07898,1809.350427359,-1207.68566,-0.13007,-0.04387
27715,27898,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,XRZGWZTZMSZKDO-BUHFOSPRSA-N,-3.646,294.76923,-38.07389,526.60979,6.16577,-1041.78272,-0.13802,-0.06429,-1041.82747,-0.1502,-0.07196,1816.692626386,-3993.00492,-0.21319,-0.15748
27716,27899,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,XSXMFORALQIZLD-OUKQBFOZSA-N,-1.128,312.98734,-47.39708,553.6574,6.38774,-1152.38186,-0.13935,-0.05281,-1152.43634,-0.15178,-0.06348,2108.660064941,-1064.28889,-0.16633,-0.08959
27717,27900,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XULCGCHGHSBGMM-BQYQJAHWSA-N,-0.887,341.35509,-53.05396,600.29521,6.77049,-1441.07884,-0.18039,-0.11818,-1441.13279,-0.18017,-0.11924,2550.982523947,-1097.08685,-0.13612,-0.04831
27718,27901,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4,XUZFTIIPCRIAJR-BUHFOSPRSA-N,-4.722,335.86806,-45.00177,587.79544,6.6679,-1441.12058,-0.1683,-0.11714,-1441.16015,-0.1746,-0.12126,2579.804941636,-1026.19298,-0.15539,-0.06995
27719,27902,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,XWBBBMZIUUUVHA-BUHFOSPRSA-N,-1.565,293.47372,-51.04317,525.0191,6.15271,-1251.66335,-0.14636,-0.06026,-1251.72086,-0.15629,-0.06725,2102.046068657,-1041.78065,-0.14539,-0.06098
27720,27903,c1ccc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XWOMPEUMUFXUTQ-MDZDMXLPSA-N,-0.792,337.74959,-46.39883,592.06424,6.70294,-1441.10972,-0.1695,-0.1141,-1441.15347,-0.17399,-0.11626,2579.440713848,-1629.45666,-0.19437,-0.10647
27721,27904,Fc1c(F)cc(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,XYYQHWFBPCPRDV-BUHFOSPRSA-N,-5.575,295.59197,-24.54909,529.64661,6.19069,-1272.49581,-0.17131,-0.08591,-1272.52326,-0.16808,-0.08321,1908.122776095,-1041.7801,-0.13897,-0.05581
27722,27905,O=C(O)c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)ccc4C(=O)O,XZCKMPIXPKDCNC-BUHFOSPRSA-N,-3.162,379.57654,-40.09243,647.41187,7.15716,-2746.16457,-0.20048,-0.1353,-2746.20957,-0.18723,-0.12048,3953.75405576,-1629.48602,-0.18406,-0.11906
27723,27906,c1cc(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,XZGYXCRKSDSWEZ-BUHFOSPRSA-N,-5.453,293.78332,-24.85705,525.96986,6.16051,-1272.49674,-0.17027,-0.08437,-1272.52083,-0.16832,-0.08296,1930.192586258,-1101.34718,-0.15385,-0.06611
27724,27907,c1c(N)c(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(c4)N,XZJDCBHVJPQCFJ-BUHFOSPRSA-N,-4.643,293.93832,-23.92567,525.32167,6.15519,-1272.50123,-0.17022,-0.0834,-1272.52411,-0.16882,-0.08234,1940.648239769,-1101.35498,-0.14666,-0.06202
27725,27908,c1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)c(N)c4N,YAJVHEOUGIZFPM-BUHFOSPRSA-N,-4.791,315.04899,-51.29247,558.18852,6.42493,-1152.38111,-0.12942,-0.04745,-1152.43706,-0.14413,-0.06011,2095.540613366,-1101.35479,-0.15518,-0.06586
27726,27909,Oc1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(O)c4O,YBPYOSVPZDLBJR-VAWYXSNFSA-N,-3.184,293.53574,-22.50916,523.69609,6.14185,-1272.49964,-0.17207,-0.08314,-1272.52082,-0.17108,-0.08287,1958.68767995,-3369.57823,-0.21883,-0.14677
27727,27910,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)cc(O)c4O,YCCGRQMAQURADJ-CMDGGOBGSA-N,-3.199,285.90089,-23.84544,512.54867,6.05037,-1173.35857,-0.16345,-0.07638,-1173.37927,-0.16539,-0.07828,1805.403096094,-1371.65009,-0.17247,-0.08556
27728,27911,c1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,YDBDJLUXMKSCMQ-OUKQBFOZSA-N,-3.701,342.192,-49.2056,592.7481,6.70855,-1441.09929,-0.17667,-0.10903,-1441.14622,-0.17944,-0.11349,2583.331552803,-1629.4939,-0.17771,-0.13691
27729,27912,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YDHPQEFTDXTNBQ-VAWYXSNFSA-N,-0.896,304.96085,-22.09984,540.04714,6.27604,-1470.79734,-0.17592,-0.08731,-1470.81594,-0.17224,-0.08429,2262.409190712,-1041.77895,-0.1449,-0.05749
27730,27913,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)cc4,YEFSKDKXDUNWQR-BUHFOSPRSA-N,-5.5,383.50167,-40.07936,661.93334,7.27634,-2746.15965,-0.20618,-0.1382,-2746.20232,-0.1908,-0.13146,4034.678975714,-1173.34808,-0.1657,-0.07758
27731,27914,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YFPMXRSKWKKHLQ-BUHFOSPRSA-N,-1.523,305.67409,-47.12036,544.83154,6.31531,-1097.08498,-0.13502,-0.05342,-1097.13642,-0.148,-0.06542,1941.93192845,-1041.7828,-0.13799,-0.06429
27732,27915,Oc1c(O)c(O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4,YHWMXVOPPOKLPJ-VAWYXSNFSA-N,-3.876,343.46861,-59.46859,604.14497,6.80208,-1441.07842,-0.17899,-0.10111,-1441.13721,-0.17616,-0.10412,2503.370438581,-1152.38129,-0.13936,-0.05281
27733,27916,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,YJWCJPIZMXJVBT-MDZDMXLPSA-N,-3.374,300.23509,-22.54034,535.98641,6.24272,-1371.64871,-0.17229,-0.08327,-1371.67028,-0.16959,-0.08113,2095.461514174,-1441.07892,-0.18038,-0.11811
27734,27917,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,YMMDFNVIJGBMFQ-BUHFOSPRSA-N,-4.718,391.12737,-48.27468,668.9361,7.33381,-2746.16588,-0.19721,-0.12624,-2746.21765,-0.1872,-0.11913,3937.288614816,-1441.1206,-0.16833,-0.11714
27735,27918,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,YMYFNSUKDAVPLH-BUHFOSPRSA-N,-1.188,303.45984,-40.03969,539.67895,6.27302,-1097.08331,-0.14124,-0.05865,-1097.1289,-0.15208,-0.06824,1962.45457637,-1251.6634,-0.14636,-0.06028
27736,27919,c1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4F,YNBIPPHVRABQBB-BUHFOSPRSA-N,-5.951,297.29542,-54.9243,530.15976,6.1949,-1326.82208,-0.14299,-0.05414,-1326.88321,-0.15243,-0.06313,2250.886676545,-1441.10983,-0.16953,-0.11409
27737,27920,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)c(c4)N,YOIRDMKNDHVDPM-BUHFOSPRSA-N,-3.984,314.62016,-37.56461,559.81655,6.43829,-1499.30766,-0.17705,-0.08936,-1499.349,-0.17449,-0.0873,2069.217293803,-1272.49577,-0.17133,-0.08591
27738,27921,c1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4,YRUBRODKFCAMKL-BUHFOSPRSA-N,-3.778,278.89142,-23.24299,501.61222,5.96062,-1074.20374,-0.16096,-0.07357,-1074.22388,-0.16513,-0.07751,1678.598015921,-2746.16468,-0.2005,-0.1353
27739,27922,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,YSFJIVWWVISLPU-BUHFOSPRSA-N,-2.327,287.94207,-36.06058,517.11966,6.08788,-986.48429,-0.15041,-0.06142,-986.52524,-0.16073,-0.07145,1664.591558299,-1272.49667,-0.17029,-0.08438
27740,27923,c1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4,YTEZYZGXQXOZPE-BUHFOSPRSA-N,-5.564,333.35152,-44.17293,581.8385,6.61902,-1441.10358,-0.16443,-0.11532,-1441.14387,-0.17163,-0.1219,2603.410272311,-1272.50115,-0.17025,-0.08342
27741,27924,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(F)c4F,YVZNALZASWSOKE-BUHFOSPRSA-N,-5.691,425.66196,-51.14237,733.99895,7.86776,-3369.56352,-0.21033,-0.14518,-3369.62025,-0.19289,-0.13046,4888.974786898,-1152.38084,-0.12941,-0.04743
27742,27925,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,YWKFYALEXBIXCB-BUHFOSPRSA-N,-4.617,376.90047,-55.45324,646.74111,7.15166,-1817.89817,-0.17912,-0.14566,-1817.94829,-0.18224,-0.1449,3561.203951509,-1272.49952,-0.17195,-0.08309
27743,27926,Oc1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,YXVJJHUTTNVLGR-CMDGGOBGSA-N,-3.227,300.03585,-23.53038,535.09455,6.2354,-1371.64192,-0.17418,-0.08719,-1371.66428,-0.1707,-0.08455,2090.686570338,-1173.35852,-0.16349,-0.07641
27744,27927,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YYHHBROXBMCWAL-ZHACJKMWSA-N,-0.824,419.65077,-48.69919,720.5379,7.75729,-3369.56483,-0.21638,-0.14965,-3369.61878,-0.19612,-0.1323,5008.723079742,-1441.09934,-0.17667,-0.10904
27745,27928,Fc1c(F)c(F)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)cc4F,YYJRGQLSPMIGEN-BUHFOSPRSA-N,-5.659,297.33483,-43.42059,532.59529,6.21489,-1041.78405,-0.14781,-0.0558,-1041.83309,-0.15979,-0.06714,1805.207869496,-1470.79668,-0.17588,-0.08729
27746,27929,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)cc4,ZACYIQUXGLJGEH-OUKQBFOZSA-N,-3.72,376.91327,-56.62552,644.22112,7.13098,-1817.90107,-0.17458,-0.13288,-1817.95228,-0.17954,-0.13541,3563.74334376,-2746.15986,-0.20619,-0.13822
27747,27930,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,ZAPLZGWECHFBPF-BUHFOSPRSA-N,-1.68,315.13746,-54.25444,560.30796,6.44232,-1152.38322,-0.13339,-0.04803,-1152.44381,-0.14774,-0.06073,2091.809010854,-1097.08463,-0.1349,-0.05335
27748,27931,c1cc(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZESWWFRLWPWQBG-BUHFOSPRSA-N,-3.489,460.57508,-53.03908,726.77535,7.80848,-3992.96589,-0.22274,-0.14893,-3993.02432,-0.20382,-0.14047,6350.7266831,-1441.07847,-0.17895,-0.10111
27749,27932,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZGDSHBWSSKMDQQ-MDZDMXLPSA-N,-0.828,293.90626,-23.52658,525.13268,6.15364,-1272.50238,-0.17291,-0.08529,-1272.52525,-0.17111,-0.08412,1939.105331184,-1371.64845,-0.17226,-0.08326
27750,27933,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ZHACEMOBXMXBJU-BUHFOSPRSA-N,-2.322,322.90209,-51.15228,569.51501,6.51788,-1207.67855,-0.13237,-0.0493,-1207.73726,-0.14678,-0.0614,2247.534557809,-2746.16609,-0.19715,-0.12621
27751,27934,Nc1cc(N)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4,ZIPXRWKDCJAVCS-BUHFOSPRSA-N,-4.571,287.22734,-37.12224,514.92969,6.06991,-986.48561,-0.15069,-0.05879,-986.52612,-0.16074,-0.06844,1678.037526647,-1097.08287,-0.14123,-0.05864
27752,27935,Oc1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,ZIZJRKSPCPHYPD-VAWYXSNFSA-N,-3.479,301.7728,-23.10206,540.22261,6.27748,-1371.64244,-0.17545,-0.08832,-1371.66817,-0.1707,-0.08442,2066.051334904,-1326.82209,-0.14297,-0.05413
27753,27936,c1ccc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(O)ccc4,ZKRNVVDYDSSIAE-BUHFOSPRSA-N,-4.042,357.49268,-51.3038,616.46481,6.90319,-1629.50593,-0.16723,-0.127,-1629.55251,-0.17478,-0.1329,3070.57150271,-1499.30786,-0.17707,-0.08937
27754,27937,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)cc(N)c4N,ZKYITYRRRGWOSH-BUHFOSPRSA-N,-4.741,463.87531,-56.12146,786.95074,8.30233,-3992.98563,-0.22315,-0.15534,-3993.04618,-0.20148,-0.13734,6130.499087991,-1074.20367,-0.16098,-0.07358
27755,27938,OS(=O)(=O)c(c1)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4,ZLCOPSDVGJOTMG-BUHFOSPRSA-N,-2.23,293.1318,-45.53814,523.24025,6.13811,-1251.66499,-0.15041,-0.06343,-1251.71687,-0.15973,-0.0699,2114.925753458,-986.4843,-0.15038,-0.06141
27756,27939,c1c(O)c(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cccc4O,ZLCWWCXEXMMKLC-VAWYXSNFSA-N,-3.928,303.64728,-55.24952,539.69768,6.27318,-1401.97532,-0.14688,-0.0599,-1402.03823,-0.15669,-0.06687,2403.332391124,-1441.10365,-0.16446,-0.11528
27757,27940,Nc1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(N)cc4,ZLKXTJKKNQCDDF-BUHFOSPRSA-N,-4.051,306.83643,-48.34331,548.75397,6.3475,-1097.07844,-0.14115,-0.05467,-1097.13465,-0.15497,-0.06677,1936.933429752,-3369.56368,-0.21034,-0.14518
27758,27941,c1ccc(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)ccc4N,ZLXRQTSRBIPISX-BUHFOSPRSA-N,-4.559,313.77638,-39.57708,556.63727,6.4122,-1252.70254,-0.16699,-0.11089,-1252.74237,-0.17144,-0.1109,2140.577612711,-1371.64169,-0.17421,-0.0872
27759,27942,c1cc(N)c(N)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(N)c(N)cc4,ZMGJPQAOLVAFIF-BUHFOSPRSA-N,-4.746,298.31747,-52.32547,532.22411,6.21184,-1326.82225,-0.15032,-0.06136,-1326.88159,-0.15808,-0.06766,2236.661130248,-3369.56507,-0.21636,-0.14967
27760,27943,Fc1c(F)c(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(F)c(F)c(F)c4F,ZPFOIAUHXZLSDY-BUHFOSPRSA-N,-5.738,297.37315,-52.45363,529.46175,6.18917,-1326.82217,-0.14406,-0.05736,-1326.88018,-0.15557,-0.06578,2270.546404174,-1041.78409,-0.14786,-0.05584
27761,27944,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZPOFMUCPFHTYSX-OUKQBFOZSA-N,-1.066,293.8667,-24.89712,525.51613,6.15679,-1272.4978,-0.17068,-0.08503,-1272.52239,-0.16863,-0.08325,1926.332769208,-1152.38259,-0.13337,-0.04802
27762,27945,c1cc(O)c(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(O)c(O)c4O,ZPZVHWMTGGUHJI-ZHACJKMWSA-N,-3.576,334.03175,-41.48231,581.4502,6.61583,-1441.1213,-0.16206,-0.12267,-1441.15709,-0.1716,-0.13048,2627.430260721,-3992.9662,-0.22281,-0.14891
27763,27946,OS(=O)(=O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)S(=O)(=O)O,ZRNYFHXVNGKQNF-BUHFOSPRSA-N,-2.263,323.21117,-53.9647,571.45478,6.5338,-1207.6787,-0.12924,-0.05197,-1207.74148,-0.14651,-0.06324,2239.695363293,-1272.50229,-0.17297,-0.08531
27764,27947,c1cc(F)c(F)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(F)c(F)c4,ZRPMILFZDONDLZ-BUHFOSPRSA-N,-5.695,302.12988,-55.54239,537.3342,6.25378,-1401.97822,-0.14178,-0.05593,-1402.03987,-0.15283,-0.06347,2406.907500264,-1207.67822,-0.13236,-0.0493
27765,27948,O=C(O)c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZSOAKGGLPRIZHS-BUHFOSPRSA-N,-3.262,386.53512,-70.40833,667.31347,7.32049,-1817.86509,-0.18644,-0.12191,-1817.93379,-0.18679,-0.12432,3539.503969498,-986.48566,-0.15072,-0.05879
27766,27949,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(C(=O)O)c4C(=O)O,ZSOWAVKWULBQDJ-BUHFOSPRSA-N,-3.644,401.75296,-69.81008,678.56451,7.41283,-2006.28657,-0.17453,-0.13786,-2006.35134,-0.18037,-0.14236,4145.854958091,-1371.64222,-0.17556,-0.08837
27767,27950,O=C(O)c(c1)cc(C(=O)O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZTXSQBMRKUSRDC-BUHFOSPRSA-N,-2.997,277.83916,-30.21487,500.45008,5.95108,-931.18578,-0.15325,-0.06439,-931.21828,-0.16166,-0.07259,1540.599877001,-1629.50635,-0.16715,-0.12703
27768,27951,c1c(O)ccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(c4)O,ZUMLRKUGYUZOKU-BUHFOSPRSA-N,-3.818,294.12543,-22.6005,526.88109,6.16799,-1272.49123,-0.17746,-0.08765,-1272.5156,-0.17548,-0.08536,1945.245005112,-3992.98581,-0.22314,-0.15536
27769,27952,O=C(O)c(c1)c(C(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(C(=O)O)c(c4)C(=O)O,ZUYZXUIDYOSVCI-BUHFOSPRSA-N,-3.566,287.76713,-43.77236,516.8163,6.08539,-1176.51078,-0.15455,-0.0653,-1176.56028,-0.16169,-0.07088,1954.373851298,-1251.66501,-0.15043,-0.06348
27770,27953,c1cc(S(=O)(=O)O)cc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZWQNPISTVVZVHK-BUHFOSPRSA-N,-1.503,297.44883,-55.30444,529.87739,6.19258,-1326.82218,-0.14179,-0.05608,-1326.88349,-0.15266,-0.06362,2253.55860463,-1401.97531,-0.14687,-0.05989
27771,27954,c1cccc(c12)N/C(C2=O)=C(\C3=O)Nc(c34)cc(cc4)C(=O)O,ZXGYBVCIQRMQEK-BUHFOSPRSA-N,-4.617,282.7269,-37.95493,508.78223,6.01946,-1101.35208,-0.15479,-0.07219,-1101.3955,-0.1636,-0.07614,1820.149399322,-1097.0781,-0.1411,-0.05466
27772,27955,Oc1c(O)cc(O)c(c12)N/C(C2=O)=C(\C3=O)Nc(c34)ccc(O)c4O,ZYGPMWASIQDVFF-VAWYXSNFSA-N,-3.431,339.54845,-58.90613,593.8133,6.71729,-1318.27624,-0.13393,-0.04131,-1318.34086,-0.14615,-0.05252,2563.727840596,-1252.70261,-0.1671,-0.11089
27773,27956,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,VIFKLIUAPGUEBV-UHFFFAOYSA-N,-3.809,304.92089,-45.12232,543.66799,6.30576,-1097.08279,-0.13278,-0.05691,-1097.13643,-0.1476,-0.06646,1941.899090165,-1326.82226,-0.15031,-0.06135
27774,27957,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,AIZGJFQGGRFUQP-UHFFFAOYSA-N,-1.235,279.91315,-39.86502,504.96362,5.98812,-1026.19365,-0.15104,-0.06704,-1026.2382,-0.15928,-0.07453,1645.243051,-1326.82218,-0.14404,-0.05734
27775,27958,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4,AJXOHDUBOZZDFV-UHFFFAOYSA-N,-4.806,288.57657,-23.22559,519.05424,6.10376,-1173.34566,-0.16812,-0.08091,-1173.37098,-0.16788,-0.08119,1791.305043646,-1272.49772,-0.1706,-0.08506
27776,27959,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,AKGBJPAXLPWTIA-UHFFFAOYSA-N,-3.174,287.92945,-47.32308,517.54124,6.09134,-1176.50938,-0.14605,-0.0627,-1176.5614,-0.15747,-0.07161,1934.567316229,-1441.12139,-0.16199,-0.12268
27777,27960,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4,AKTBVCPBBYYDEA-UHFFFAOYSA-N,-4.283,343.05365,-31.62107,592.50517,6.70656,-2122.7415,-0.18623,-0.1184,-2122.7742,-0.18034,-0.11664,3026.866226193,-1207.67814,-0.12922,-0.05196
27778,27961,Fc1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,ALUKLTPVQGQMPV-UHFFFAOYSA-N,-5.319,300.08881,-23.71491,534.96925,6.23437,-1371.64428,-0.17236,-0.08494,-1371.66739,-0.16908,-0.0822,2085.016976388,-1401.97824,-0.14176,-0.05591
27779,27962,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,AMSMNPUTLDSUDV-UHFFFAOYSA-N,-3.491,292.35614,-54.01445,523.53192,6.14051,-1251.66586,-0.14612,-0.05973,-1251.72564,-0.15639,-0.06757,2102.204045724,-1817.86523,-0.18649,-0.12189
27780,27963,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,ANSWRNVUNLVDQB-UHFFFAOYSA-N,-3.389,363.67446,-63.50068,633.11069,7.0398,-1629.47187,-0.18263,-0.11782,-1629.53589,-0.18167,-0.11695,3013.2101493,-2006.28694,-0.17456,-0.13786
27781,27964,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,ANZLAUMGMZLWMJ-UHFFFAOYSA-N,-3.319,293.50462,-22.66748,524.83178,6.15117,-1272.49625,-0.17046,-0.08245,-1272.51823,-0.16935,-0.08191,1948.194373209,-931.18567,-0.15325,-0.06439
27782,27965,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,AOBVYBMLGFBCSP-UHFFFAOYSA-N,-3.649,415.75258,-47.11766,710.0578,7.67128,-3369.56449,-0.21169,-0.15267,-3369.61654,-0.1938,-0.13495,5034.827296174,-1272.49125,-0.17749,-0.08768
27783,27966,O=C(O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,AOLAAAOASNZVDF-UHFFFAOYSA-N,-3.766,288.24412,-45.54768,516.69981,6.08444,-1176.50884,-0.14956,-0.06331,-1176.56036,-0.15922,-0.06975,1964.11737069,-1176.51052,-0.15454,-0.06529
27784,27967,c1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,AQSCPOIPZGCVRH-UHFFFAOYSA-N,-5.486,292.27837,-22.21131,519.7293,6.1093,-1272.50932,-0.16977,-0.0804,-1272.52812,-0.17004,-0.08094,1967.059411594,-1326.82223,-0.14177,-0.05608
27785,27968,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,ARPAEMHQVHTFOS-UHFFFAOYSA-N,-5.341,288.256,-47.1295,515.49137,6.07452,-1176.51407,-0.143,-0.05903,-1176.56166,-0.1558,-0.06982,1950.166054194,-1101.35177,-0.15483,-0.07221
27786,27969,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,ATGVBOXZKCSNEL-UHFFFAOYSA-N,-3.3,293.90676,-24.06318,525.8086,6.15919,-1272.50263,-0.17061,-0.08338,-1272.52587,-0.16909,-0.08225,1937.374067625,-1318.27623,-0.13403,-0.04137
27787,27970,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,ATJSLEZXDFZITM-UHFFFAOYSA-N,-3.711,312.572,-39.30374,551.82855,6.37273,-1252.68679,-0.16317,-0.10908,-1252.72532,-0.16902,-0.11699,2182.784359677,-1097.08251,-0.13277,-0.0569
27788,27971,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,AUDBWTHCLFIJSQ-UHFFFAOYSA-N,-1.248,297.1996,-55.23469,530.37443,6.19666,-1326.82191,-0.14666,-0.05989,-1326.88275,-0.15657,-0.06768,2252.217061296,-1026.19367,-0.15103,-0.06699
27789,27972,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,AWWGYQLTDSIVJJ-UHFFFAOYSA-N,-3.125,287.51241,-22.86287,517.03561,6.08719,-1173.33657,-0.1728,-0.08419,-1173.36147,-0.17274,-0.08365,1802.87830971,-1173.3456,-0.16815,-0.08095
27790,27973,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,AXXJZGKBDYVPDH-UHFFFAOYSA-N,-3.546,397.56337,-67.15224,677.35716,7.40292,-2006.26992,-0.18728,-0.13282,-2006.33439,-0.18597,-0.13248,4041.345470539,-1176.50876,-0.14608,-0.06272
27791,27974,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,AXZCDJJTUNZRIV-UHFFFAOYSA-N,-3.346,355.54989,-55.32238,614.36253,6.88593,-1629.49754,-0.17136,-0.12035,-1629.54821,-0.17645,-0.1239,3072.931147068,-2122.74164,-0.18626,-0.11842
27792,27975,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,AYGPHUXSCHKXGF-UHFFFAOYSA-N,-3.58,282.95114,-41.53392,509.26427,6.02342,-1101.35611,-0.15428,-0.06478,-1101.40333,-0.16158,-0.07039,1810.180324018,-1371.64399,-0.1723,-0.08495
27793,27976,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,AYNKDKVUFSDLOR-UHFFFAOYSA-N,-5.326,285.12221,-31.41133,512.28989,6.04825,-986.48829,-0.14609,-0.0658,-986.52426,-0.15616,-0.07287,1672.779696115,-1251.66591,-0.14614,-0.05974
27794,27977,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,AYUDIEBUPKHAEP-UHFFFAOYSA-N,-1.091,426.24181,-52.8436,721.20998,7.76281,-3369.58249,-0.2126,-0.14554,-3369.64126,-0.19366,-0.12604,4870.306606097,-1629.47255,-0.18264,-0.11787
27795,27978,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,BAQYAHKEFNGCFR-UHFFFAOYSA-N,-3.598,287.4865,-37.0137,517.54826,6.0914,-986.48331,-0.14706,-0.06003,-986.52669,-0.15746,-0.06921,1659.99371104,-1272.49618,-0.17048,-0.08247
27796,27979,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BBNDYTAYHHGQSV-UHFFFAOYSA-N,-1.052,384.74202,-68.63986,664.51304,7.29751,-1817.8804,-0.18255,-0.14121,-1817.94723,-0.1829,-0.13927,3495.749629166,-3369.5646,-0.21171,-0.15271
27797,27980,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,BCTHPNBAKQIYFX-UHFFFAOYSA-N,-3.723,359.31642,-55.03417,622.79685,6.95515,-1629.50469,-0.17328,-0.12327,-1629.55522,-0.1777,-0.1269,3018.489412325,-1176.50876,-0.14953,-0.06327
27798,27981,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,BEDGZWVIXCDEKC-UHFFFAOYSA-N,-5.263,337.6576,-46.68919,593.09751,6.71142,-1441.10787,-0.17046,-0.13079,-1441.15205,-0.17427,-0.13092,2572.022954934,-1272.50919,-0.16976,-0.08038
27799,27982,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,BGFAVVWBEFGJNH-UHFFFAOYSA-N,-3.392,284.43836,-44.84931,513.05445,6.05452,-1101.34967,-0.14986,-0.06413,-1101.39948,-0.15963,-0.07175,1793.304508395,-1176.51358,-0.14316,-0.05906
27800,27983,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(cc4)C(=O)O,BHVOVQAQFQZNCU-UHFFFAOYSA-N,-3.189,293.9123,-23.79337,525.4589,6.15632,-1272.50095,-0.17255,-0.08554,-1272.52365,-0.17071,-0.08432,1940.831287245,-1272.50255,-0.17062,-0.0834
27801,27984,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,BILJZNFMSVUGQZ-UHFFFAOYSA-N,-5.363,521.28865,-58.51353,874.22307,9.01855,-5239.78894,-0.23706,-0.17886,-5239.85286,-0.21104,-0.15282,8760.140375462,-1252.68684,-0.16318,-0.10895
27802,27985,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,BIPVJDBRZKWTNZ-UHFFFAOYSA-N,-3.467,361.19459,-56.73446,628.13582,6.99897,-1629.49161,-0.17601,-0.13798,-1629.54597,-0.17939,-0.13852,3032.754508555,-1326.82193,-0.14668,-0.05988
27803,27986,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,BJZXXWXZGQIELC-UHFFFAOYSA-N,-5.108,386.03501,-62.98542,670.00747,7.3426,-1817.90078,-0.18038,-0.13697,-1817.95906,-0.18277,-0.13769,3532.422705073,-1173.33663,-0.17283,-0.08421
27804,27987,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,BLNINQAQVXVVGL-UHFFFAOYSA-N,-3.685,367.11643,-63.92989,641.28594,7.10689,-1629.47969,-0.18569,-0.11782,-1629.54477,-0.18403,-0.11511,2965.795394805,-1629.49805,-0.17146,-0.12034
27805,27988,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,BMLQLZNWJYLMAI-UHFFFAOYSA-N,-3.828,322.82017,-57.72286,568.90413,6.51287,-1207.68233,-0.13244,-0.04504,-1207.74484,-0.14596,-0.05729,2253.744157789,-1101.35572,-0.15428,-0.06477
27806,27989,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,BOXUARBLJKTQGX-UHFFFAOYSA-N,-3.296,297.63212,-58.08147,531.34771,6.20465,-1326.81904,-0.14247,-0.0582,-1326.88303,-0.15489,-0.06657,2262.194908227,-986.48837,-0.14605,-0.06578
27807,27990,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,BRJGMUKRZOYPOJ-UHFFFAOYSA-N,-3.555,285.57851,-22.72597,510.95838,6.03732,-1173.35653,-0.16538,-0.07697,-1173.37599,-0.16758,-0.0792,1821.163695358,-3369.5826,-0.21264,-0.14555
27808,27991,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,BUDRFAVQVANLNH-UHFFFAOYSA-N,-1.247,295.4328,-41.032,529.09381,6.18615,-1041.78505,-0.14221,-0.05941,-1041.83108,-0.15389,-0.0679,1821.897760355,-986.48339,-0.14703,-0.06002
27809,27992,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,BUIKDTSYXQXQJH-UHFFFAOYSA-N,-3.415,322.98669,-53.96941,571.79446,6.53659,-1207.68022,-0.136,-0.05007,-1207.74318,-0.15038,-0.06223,2243.792288226,-1817.88045,-0.18261,-0.14119
27810,27993,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,BVAIPLIQDCSDAU-UHFFFAOYSA-N,-3.561,306.66359,-22.46845,545.53348,6.32107,-1470.79645,-0.17701,-0.088,-1470.81797,-0.172,-0.08389,2240.496067549,-1629.50511,-0.17324,-0.12324
27811,27994,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,BWRCGRMQERUANQ-UHFFFAOYSA-N,-5.495,278.5984,-36.67447,503.75434,5.9782,-1026.19536,-0.15525,-0.06921,-1026.23615,-0.16333,-0.07549,1655.906151318,-1441.10794,-0.17048,-0.1308
27812,27995,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,BXPHGOWPEOFTSV-UHFFFAOYSA-N,-5.497,335.21778,-45.57008,587.93384,6.66904,-1441.09033,-0.16776,-0.13105,-1441.13405,-0.17381,-0.13517,2640.877242595,-1101.34953,-0.14988,-0.06414
27813,27996,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BXSFCGKLIBSSJX-UHFFFAOYSA-N,-1.857,281.06646,-23.29202,507.13899,6.00597,-1074.18837,-0.16838,-0.07926,-1074.21365,-0.17068,-0.08058,1666.911812092,-1272.50086,-0.17252,-0.08555
27814,27997,Fc1c(F)c(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,BXTIGJDRDFJHJK-UHFFFAOYSA-N,-5.363,293.44535,-51.38038,525.66586,6.15802,-1251.66624,-0.1498,-0.06123,-1251.72449,-0.15777,-0.06756,2087.157051323,-5239.78902,-0.23707,-0.17885
27815,27998,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,BYTCBCGBNXIFKT-UHFFFAOYSA-N,-3.546,403.53783,-73.31685,684.38637,7.4606,-2006.28513,-0.18029,-0.13927,-2006.35376,-0.18289,-0.14205,4086.655083898,-1629.49194,-0.176,-0.13805
27816,27999,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,BZOGOUSOGGRXFR-UHFFFAOYSA-N,-1.248,287.66185,-24.70335,516.86588,6.0858,-1173.35563,-0.16621,-0.07997,-1173.37946,-0.16652,-0.0806,1787.062670512,-1817.90085,-0.18039,-0.13698
27817,28000,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,CAEGISSENDSVBC-UHFFFAOYSA-N,-3.413,426.5112,-84.94541,729.71727,7.83263,-2194.65736,-0.18331,-0.14293,-2194.7377,-0.18552,-0.14262,4641.20026719,-1629.48001,-0.18571,-0.11782
27818,28001,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,CBMPNUFJLQYPFR-UHFFFAOYSA-N,-1.081,361.55586,-50.68093,631.51263,7.02668,-2122.73252,-0.187,-0.10608,-2122.78688,-0.17676,-0.09878,2791.066132597,-1207.68211,-0.13241,-0.04501
27819,28002,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,CBYVFXFDMGDINS-UHFFFAOYSA-N,-3.534,399.8351,-64.67457,683.59247,7.45409,-2006.28445,-0.18259,-0.14606,-2006.34385,-0.18414,-0.14389,4069.32882572,-1326.81908,-0.14248,-0.05822
27820,28003,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4,CEAVEPVBUXQWPY-UHFFFAOYSA-N,-3.704,359.30607,-60.84279,625.22293,6.97506,-1629.48118,-0.18054,-0.12583,-1629.54175,-0.18163,-0.1251,3019.256835412,-1173.35643,-0.16534,-0.07691
27821,28004,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,CESJYERQHSCZBK-UHFFFAOYSA-N,-3.312,387.02531,-42.65888,666.00577,7.30976,-2746.16629,-0.19276,-0.12871,-2746.21111,-0.18144,-0.11925,3823.699254979,-1041.7851,-0.1422,-0.0594
27822,28005,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,CEXXYLLDLLVZPS-UHFFFAOYSA-N,-0.865,363.45279,-63.9551,632.13544,7.03179,-1629.47326,-0.18423,-0.11621,-1629.53687,-0.18351,-0.11896,3015.165484803,-1207.6801,-0.13595,-0.05002
27823,28006,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,CKVUAHWSGXTQTH-UHFFFAOYSA-N,-5.218,313.61434,-47.00669,555.89134,6.40607,-1152.38397,-0.13548,-0.05335,-1152.43766,-0.14977,-0.06433,2085.237123633,-1470.79597,-0.17703,-0.08802
27824,28007,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,CLCAHNLMYQFSGW-UHFFFAOYSA-N,-5.283,288.24255,-47.70886,518.65739,6.1005,-1176.51012,-0.15048,-0.06516,-1176.56492,-0.15748,-0.06979,1929.351840358,-1026.1954,-0.15527,-0.06921
27825,28008,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,CLJNLHFPMROYPS-UHFFFAOYSA-N,-2.486,278.59266,-30.38287,502.78905,5.97027,-931.18455,-0.15275,-0.06589,-931.21779,-0.16192,-0.07458,1524.143548146,-1441.09041,-0.16778,-0.13102
27826,28009,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,CMGGYGCBXOEUEF-UHFFFAOYSA-N,-3.556,289.09083,-22.9185,519.74503,6.10943,-1173.35152,-0.17128,-0.08356,-1173.37667,-0.17041,-0.08353,1786.172216729,-1074.1884,-0.16832,-0.07925
27827,28010,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,CMQSYAMALQFQHC-UHFFFAOYSA-N,-3.459,450.06345,-44.33649,770.12438,8.16424,-3992.97662,-0.214,-0.16167,-3993.02448,-0.19724,-0.14561,6343.16604987,-1251.66623,-0.14981,-0.06124
27828,28011,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4S(=O)(=O)O,CNKIYSVBJMXLNR-UHFFFAOYSA-N,-2.392,288.61443,-51.05528,518.05283,6.09554,-1176.50583,-0.15358,-0.06777,-1176.5636,-0.16412,-0.07368,1955.859285634,-2006.28548,-0.18033,-0.13923
27829,28012,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,COVLAFSKVGAACQ-UHFFFAOYSA-N,-3.5,360.45449,-52.59188,616.77718,6.90575,-1629.49751,-0.17057,-0.13275,-1629.54554,-0.17701,-0.13699,3094.848306458,-1173.3556,-0.16621,-0.07999
27830,28013,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,COYISOOJIMHFNZ-UHFFFAOYSA-N,-5.238,381.8108,-59.03358,652.61837,7.19989,-1817.90968,-0.17169,-0.13501,-1817.96248,-0.17959,-0.14087,3585.859836211,-2194.65778,-0.18337,-0.14292
27831,28014,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,CSNGYDZIONARAC-UHFFFAOYSA-N,-3.562,293.05071,-48.03833,524.00491,6.14439,-1251.66642,-0.1509,-0.06193,-1251.72071,-0.15833,-0.06822,2091.815926642,-2122.73257,-0.18692,-0.10606
27832,28015,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,CSNNNAHIYSRRCM-UHFFFAOYSA-N,-3.556,498.94652,-61.20896,818.99259,8.56529,-4616.39629,-0.23645,-0.16158,-4616.46293,-0.21023,-0.14188,7327.81480182,-1629.48148,-0.1805,-0.12588
27833,28016,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CSQBCQWKYXCBJJ-UHFFFAOYSA-N,-1.016,423.39126,-46.45437,731.32591,7.84583,-3369.5896,-0.21133,-0.14342,-3369.63928,-0.196,-0.13418,5028.220397246,-2746.16629,-0.19276,-0.12868
27834,28017,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CUBVRMLDRXTXIU-UHFFFAOYSA-N,-1.944,277.41058,-34.43568,500.25685,5.94949,-1026.19704,-0.1562,-0.07147,-1026.23605,-0.16431,-0.07538,1683.849473109,-1629.47381,-0.18426,-0.11629
27835,28018,Oc1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,CVAIVHQUZNYNPS-UHFFFAOYSA-N,-3.283,294.6506,-52.11262,526.45531,6.1645,-1251.66456,-0.14387,-0.05709,-1251.72035,-0.15616,-0.06778,2091.96477116,-1152.38392,-0.13548,-0.05334
27836,28019,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,CVGMIMFUXLTCQY-UHFFFAOYSA-N,-1.02,524.57939,-56.74331,846.14823,8.78815,-5239.79527,-0.24019,-0.16835,-5239.85899,-0.21391,-0.14946,8778.21139836,-1176.51001,-0.15048,-0.06516
27837,28020,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,CXYKVADBYKEISB-UHFFFAOYSA-N,-4.941,281.65865,-21.69735,506.72016,6.00254,-1074.19546,-0.16522,-0.07534,-1074.21864,-0.16787,-0.07869,1675.777349157,-931.18435,-0.15284,-0.0659
27838,28021,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,CYYJQXRZLHWHFO-UHFFFAOYSA-N,-3.344,304.62224,-42.97278,541.50819,6.28803,-1097.08417,-0.13788,-0.05576,-1097.13327,-0.15124,-0.06609,1944.197942215,-1173.35149,-0.17132,-0.08358
27839,28022,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,CZCSFUCNRIDFED-UHFFFAOYSA-N,-1.016,363.56951,-57.02063,632.607,7.03566,-1629.51108,-0.17835,-0.12223,-1629.5647,-0.18005,-0.12248,2994.737499171,-3992.97677,-0.21403,-0.16167
27840,28023,c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,CZEJVVPANTUGOP-UHFFFAOYSA-N,-3.664,280.29256,-22.66378,503.76343,5.97827,-1074.19944,-0.16329,-0.07449,-1074.22117,-0.16678,-0.07815,1677.949024172,-1176.50536,-0.15362,-0.06777
27841,28024,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,DASYYIIPHZECLE-UHFFFAOYSA-N,-3.388,312.3405,-51.13333,553.50787,6.38651,-1152.39094,-0.13208,-0.046,-1152.44758,-0.14443,-0.05651,2084.982906467,-1629.49792,-0.17055,-0.13274
27842,28025,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)O,DBJQNUBOESYDKO-UHFFFAOYSA-N,-3.705,383.37946,-61.64023,659.17997,7.25374,-1817.90656,-0.17536,-0.13454,-1817.96264,-0.18055,-0.13876,3528.491280624,-1817.90979,-0.17168,-0.13505
27843,28026,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,DBZCEKFALLTIGE-UHFFFAOYSA-N,-3.381,295.2204,-22.89065,529.16335,6.18672,-1272.49328,-0.17294,-0.0857,-1272.51845,-0.17033,-0.08392,1929.059128355,-1251.66646,-0.15088,-0.06191
27844,28027,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,DCUBVAXZUODCLF-UHFFFAOYSA-N,-3.227,305.57951,-49.28862,544.76413,6.31475,-1097.08788,-0.13551,-0.05033,-1097.14433,-0.14911,-0.06192,1936.36665017,-4616.39594,-0.23647,-0.16159
27845,28028,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,DDDGVLQNYBPNPY-UHFFFAOYSA-N,-3.195,285.52612,-23.67258,510.94292,6.03719,-1173.35184,-0.16556,-0.07902,-1173.37262,-0.16709,-0.08049,1809.969637295,-3369.58978,-0.21131,-0.14341
27846,28029,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,DEJWUEFAYCLPEW-UHFFFAOYSA-N,-3.253,401.53936,-60.34905,690.28432,7.50901,-2746.14953,-0.21116,-0.127,-2746.21758,-0.192,-0.1125,3747.885063708,-1026.19709,-0.15618,-0.07146
27847,28030,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,DFLUKGXSWXDHLV-UHFFFAOYSA-N,-3.616,378.29263,-36.56679,652.31477,7.1974,-2746.14927,-0.19485,-0.12749,-2746.18725,-0.18402,-0.12343,4038.543577348,-1251.6645,-0.14385,-0.05706
27848,28031,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,DGKLKWBIKZLZSW-UHFFFAOYSA-N,-3.747,492.57634,-56.38613,837.1969,8.71469,-4616.38953,-0.22688,-0.17263,-4616.45103,-0.20502,-0.15087,7407.098679969,-5239.7958,-0.24027,-0.16841
27849,28032,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,DHIUJKPXDDSDNE-UHFFFAOYSA-N,-3.722,387.09099,-48.33034,656.04926,7.22805,-2746.14547,-0.20648,-0.13455,-2746.19704,-0.19002,-0.12876,4027.565993293,-1074.19538,-0.16518,-0.07532
27850,28033,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DJGHDSPCWSIPDP-UHFFFAOYSA-N,-1.235,303.47693,-42.87267,539.70099,6.2732,-1097.08712,-0.14226,-0.05517,-1097.13754,-0.15338,-0.06441,1949.822994204,-1097.08399,-0.13787,-0.05574
27851,28034,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,DKNKZVCRKQBBTD-UHFFFAOYSA-N,-5.494,302.634,-56.74452,537.90373,6.25845,-1401.97507,-0.14377,-0.05883,-1402.03892,-0.15552,-0.0669,2418.43440204,-1629.51136,-0.17839,-0.12224
27852,28035,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DKVZLPFZICMSKR-UHFFFAOYSA-N,-0.809,291.83153,-31.67358,522.12658,6.12897,-1064.29235,-0.16524,-0.09564,-1064.32374,-0.17141,-0.10336,1780.017338903,-1074.19938,-0.16324,-0.07448
27853,28036,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,DNIGHZCTGPKCFA-UHFFFAOYSA-N,-3.241,297.39594,-41.60211,533.47285,6.22209,-1041.77979,-0.14309,-0.05943,-1041.82706,-0.15554,-0.07048,1790.44718266,-1152.39046,-0.13205,-0.04599
27854,28037,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,DPWHVDLFRSQSIA-UHFFFAOYSA-N,-3.403,295.24657,-23.35051,529.6778,6.19094,-1272.4943,-0.17058,-0.08376,-1272.52011,-0.16817,-0.08185,1924.916271295,-1817.90666,-0.17534,-0.13456
27855,28038,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,DQZRNYGLTYBXJE-UHFFFAOYSA-N,-5.045,286.83241,-45.13399,513.63404,6.05928,-1176.51206,-0.14889,-0.0649,-1176.56169,-0.15977,-0.07111,1968.241017938,-1272.49324,-0.17301,-0.08574
27856,28039,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,DWILUVVCMKALAY-UHFFFAOYSA-N,-3.436,406.05168,-54.15266,671.56729,7.3554,-2746.1547,-0.1921,-0.11936,-2746.21275,-0.1839,-0.11284,3869.04521006,-1097.08767,-0.1355,-0.05031
27857,28040,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,DXCZSQVTSYSBMW-UHFFFAOYSA-N,-3.323,292.12465,-24.02767,521.4944,6.12379,-1272.49983,-0.17015,-0.08415,-1272.52117,-0.16911,-0.0832,1944.201932814,-1173.35175,-0.16557,-0.07902
27858,28041,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,DXEVLOWPDOYMKE-UHFFFAOYSA-N,-3.488,357.68906,-57.01669,620.04695,6.93258,-1629.48911,-0.17232,-0.11728,-1629.5439,-0.17616,-0.11979,3070.050954694,-2746.14967,-0.21116,-0.127
27859,28042,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,DXNSROILDPFQKI-UHFFFAOYSA-N,-3.524,305.14127,-24.62141,541.73085,6.28986,-1470.79533,-0.17414,-0.08817,-1470.81707,-0.16922,-0.08393,2229.590457995,-2746.14945,-0.19481,-0.12754
27860,28043,c1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,DYCWQSIEKDVCFD-UHFFFAOYSA-N,-3.55,286.75095,-46.42271,513.92634,6.06168,-1176.5114,-0.14878,-0.0649,-1176.56205,-0.15984,-0.07118,1965.052078106,-4616.38904,-0.22684,-0.17262
27861,28044,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,DYMPBTCZRGKVHC-UHFFFAOYSA-N,-3.493,361.50887,-50.71893,630.17022,7.01566,-2122.7325,-0.1879,-0.10912,-2122.78697,-0.1781,-0.10257,2788.053187465,-2746.14549,-0.20655,-0.13456
27862,28045,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,DYONWIKKEHYHSL-UHFFFAOYSA-N,-5.047,287.52812,-38.51485,515.1332,6.07158,-1176.50926,-0.1522,-0.06775,-1176.5532,-0.15979,-0.07261,1967.690577409,-1097.08678,-0.14212,-0.05508
27863,28046,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,DZYRDOFLVVCGQK-UHFFFAOYSA-N,-1.83,295.20621,-22.95578,529.03472,6.18567,-1272.4936,-0.17041,-0.08351,-1272.51875,-0.1681,-0.08186,1928.657552551,-1401.9751,-0.14378,-0.05887
27864,28047,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,FCBSEUKKCVDUOM-UHFFFAOYSA-N,-5.348,315.26419,-51.20359,561.50503,6.45214,-1152.3811,-0.13433,-0.05171,-1152.43859,-0.14851,-0.06406,2065.424019078,-1064.2924,-0.16527,-0.09562
27865,28048,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,FCRIWYFTPRSZOD-UHFFFAOYSA-N,-5.359,293.56791,-22.26088,524.79133,6.15084,-1272.49998,-0.16976,-0.08021,-1272.52091,-0.16926,-0.08035,1958.328885552,-1041.77983,-0.14307,-0.05943
27866,28049,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4,FEEAWCLIRGCOOF-UHFFFAOYSA-N,-3.46,288.89934,-37.82917,519.94232,6.11105,-986.48544,-0.13568,-0.05545,-986.52768,-0.14763,-0.06635,1643.358286611,-1272.49423,-0.17063,-0.08379
27867,28050,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,FEWMFMHAAXUNCO-UHFFFAOYSA-N,-5.135,288.80208,-38.1139,519.47798,6.10724,-986.48432,-0.14179,-0.05889,-986.52647,-0.15328,-0.06967,1643.822920587,-1176.51172,-0.14891,-0.0649
27868,28051,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,FFHBFIPVXNDEII-UHFFFAOYSA-N,-5.109,286.26121,-34.91986,515.45463,6.07422,-986.48847,-0.13938,-0.05769,-986.5274,-0.15012,-0.06615,1664.273162475,-2746.15472,-0.19205,-0.11937
27869,28052,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,FGOKVOVZDABXNV-UHFFFAOYSA-N,-3.494,284.36795,-45.29971,513.47517,6.05797,-1101.34985,-0.15054,-0.06638,-1101.40057,-0.1593,-0.07317,1778.471134851,-1272.4997,-0.17019,-0.08417
27870,28053,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,FGORPXMQAYLUFO-UHFFFAOYSA-N,-5.308,462.42744,-53.85674,782.48185,8.26565,-3993.00584,-0.23068,-0.15777,-3993.06505,-0.20422,-0.13872,5986.754029286,-1629.48951,-0.1724,-0.11728
27871,28054,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FHRSPGLKBMULRR-UHFFFAOYSA-N,-1.683,422.10227,-40.26945,696.16814,7.55729,-3369.58583,-0.21671,-0.1407,-3369.62756,-0.19799,-0.12721,4962.109191164,-1470.79488,-0.17417,-0.08818
27872,28055,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,FIFDCINUVAFNAX-UHFFFAOYSA-N,-3.284,449.4584,-53.25188,758.0965,8.06553,-3992.98282,-0.2251,-0.15387,-3993.0432,-0.20038,-0.13107,6097.606248344,-1176.51094,-0.14879,-0.0649
27873,28056,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,FIJNLGBMLGQWGF-UHFFFAOYSA-N,-3.419,287.24392,-24.19899,515.36657,6.0735,-1173.34983,-0.16623,-0.08006,-1173.3735,-0.16673,-0.08067,1792.751584941,-2122.73257,-0.18787,-0.10911
27874,28057,c1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,FIVPCIKZDRZFGY-UHFFFAOYSA-N,-5.478,389.61824,-45.34387,663.46121,7.28888,-2746.16159,-0.2005,-0.13025,-2746.21002,-0.18821,-0.1215,3828.574170755,-1176.50917,-0.15221,-0.06775
27875,28058,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FJRXFPIFMPMPTF-UHFFFAOYSA-N,-1.788,298.87336,-22.24776,530.66501,6.19905,-1371.65698,-0.17183,-0.08273,-1371.67587,-0.17018,-0.08147,2108.731513825,-1272.4936,-0.17042,-0.08351
27876,28059,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,FKHHELZMWSNYQD-UHFFFAOYSA-N,-3.22,282.60481,-38.43891,508.3236,6.0157,-1101.35483,-0.1587,-0.06995,-1101.39853,-0.16574,-0.07472,1815.023111115,-1152.38101,-0.13431,-0.0517
27877,28060,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,FLTWNBJXXFWCLV-UHFFFAOYSA-N,-3.281,355.07451,-47.82097,617.71133,6.91342,-2122.73112,-0.19817,-0.11077,-2122.78544,-0.18517,-0.10001,2894.228921194,-1272.49988,-0.16969,-0.08019
27878,28061,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)S(=O)(=O)O,FMPPZEYEVVBEQV-UHFFFAOYSA-N,-3.004,280.31294,-23.05736,504.04719,5.9806,-1074.19767,-0.16296,-0.07479,-1074.21937,-0.16645,-0.0784,1679.642234376,-986.48547,-0.13567,-0.05545
27879,28062,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4F,FNJFEUCCDGPTER-UHFFFAOYSA-N,-4.655,493.63076,-59.50063,807.67111,8.47238,-4616.40046,-0.22667,-0.16394,-4616.46467,-0.20211,-0.14291,7325.298545474,-986.48435,-0.14179,-0.05888
27880,28063,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,FNLKENQLTQWFGU-UHFFFAOYSA-N,-3.494,305.2522,-23.38837,540.94882,6.28344,-1470.79957,-0.17644,-0.08937,-1470.81986,-0.1717,-0.08532,2241.703039422,-986.48852,-0.13939,-0.05769
27881,28064,O=C(O)c1c(C(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,FNMNCMYFGVRWJT-UHFFFAOYSA-N,-3.352,296.76973,-52.26383,529.7411,6.19146,-1326.8249,-0.14443,-0.05728,-1326.88297,-0.15374,-0.06436,2241.91722667,-1101.3498,-0.15052,-0.06637
27882,28065,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FOLSJBPRXLFYKJ-UHFFFAOYSA-N,-1.24,294.93482,-22.06251,528.41177,6.18055,-1272.49279,-0.17,-0.08135,-1272.51695,-0.16834,-0.08021,1941.226536647,-3993.00599,-0.2307,-0.15777
27883,28066,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,FQFXVYWOPSCURM-UHFFFAOYSA-N,-3.207,283.99637,-44.29992,510.1473,6.03066,-1101.35368,-0.14874,-0.06457,-1101.39988,-0.15886,-0.07369,1796.308608956,-3369.58589,-0.21658,-0.14068
27884,28067,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,FRFLSORJVKRISQ-UHFFFAOYSA-N,-5.497,352.26425,-43.19161,609.4278,6.84544,-2122.7353,-0.19487,-0.11314,-2122.78269,-0.18563,-0.10401,2976.244180267,-3992.98261,-0.22511,-0.1539
27885,28068,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FSBIPGXTCCVKIU-UHFFFAOYSA-N,-1.112,288.64766,-22.01229,518.01309,6.09521,-1173.3504,-0.17029,-0.08097,-1173.37394,-0.1703,-0.08195,1802.936789173,-1173.34978,-0.16619,-0.08008
27886,28069,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,FSESXWHGTQZZHU-UHFFFAOYSA-N,-3.417,283.03827,-41.56896,509.17949,6.02272,-1101.35305,-0.1543,-0.06729,-1101.39996,-0.16424,-0.07299,1824.663873984,-2746.16167,-0.20051,-0.13025
27887,28070,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,FTGCBFVRXMABRC-UHFFFAOYSA-N,-3.134,352.02697,-41.9841,606.89855,6.82468,-2122.73408,-0.1939,-0.11762,-2122.77881,-0.18461,-0.11489,3013.024906126,-1371.65674,-0.17182,-0.08272
27888,28071,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,FTSOEBMYYRLQKB-UHFFFAOYSA-N,-3.414,293.29779,-47.29237,524.44688,6.14802,-1251.6636,-0.14865,-0.06493,-1251.71762,-0.1569,-0.07013,2096.293452411,-1101.35442,-0.1587,-0.06996
27889,28072,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,FUIPHOGZGQYSIM-UHFFFAOYSA-N,-0.986,289.80732,-53.54639,521.19063,6.12129,-1176.50412,-0.15303,-0.06586,-1176.5639,-0.16325,-0.07398,1925.584681665,-2122.73127,-0.19819,-0.11077
27890,28073,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,FUKOOYDRXJKSSA-UHFFFAOYSA-N,-5.362,398.54399,-55.60639,680.17745,7.42606,-2746.15413,-0.2087,-0.12927,-2746.21437,-0.1934,-0.1193,3819.276198981,-1074.19761,-0.16297,-0.07479
27891,28074,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4,FUVIBRXCLCXSTK-UHFFFAOYSA-N,-3.365,358.37193,-45.11589,621.61426,6.94545,-2122.73116,-0.18529,-0.11059,-2122.77895,-0.17995,-0.10807,2941.05354041,-4616.40003,-0.22666,-0.16391
27892,28075,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,FVCHIRUINFVAGW-UHFFFAOYSA-N,-3.492,311.71891,-35.38012,551.47302,6.36981,-1252.70656,-0.16311,-0.12499,-1252.73947,-0.17063,-0.1292,2197.425206548,-1470.79902,-0.17645,-0.08937
27893,28076,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,FVMALHPGMANXQT-UHFFFAOYSA-N,-5.497,393.45614,-52.8347,674.56964,7.38004,-2746.16442,-0.19959,-0.11923,-2746.21894,-0.18231,-0.1056,3734.682066059,-1326.82493,-0.14443,-0.05728
27894,28077,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,FVZXQRSVNBSNGI-UHFFFAOYSA-N,-3.167,528.85482,-56.48107,846.45623,8.79068,-5239.81194,-0.23159,-0.17273,-5239.87294,-0.20938,-0.15217,8814.521582737,-1272.49274,-0.17007,-0.08138
27895,28078,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FWTOEHVAVRKCJM-UHFFFAOYSA-N,-1.033,306.57434,-23.97995,545.716,6.32257,-1470.7907,-0.17657,-0.08978,-1470.81375,-0.17102,-0.08507,2230.804971741,-1101.35343,-0.1487,-0.06459
27896,28079,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,FWVCOVCTEYXHRA-UHFFFAOYSA-N,-3.434,504.03128,-64.89085,818.62948,8.56231,-4616.3824,-0.23109,-0.15753,-4616.45449,-0.20817,-0.14354,7414.540402348,-2122.73543,-0.19488,-0.11313
27897,28080,c1c(O)c(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,FYAHRXBKYTVEMW-UHFFFAOYSA-N,-2.964,279.13882,-39.63378,505.19681,5.99003,-1026.19496,-0.15451,-0.06608,-1026.23876,-0.16378,-0.07379,1661.661491934,-1173.35035,-0.1703,-0.08097
27898,28081,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,FYTRKLAWCPDXSC-UHFFFAOYSA-N,-3.183,526.55069,-49.47577,855.98552,8.86888,-5239.82091,-0.23051,-0.17638,-5239.87356,-0.20773,-0.15566,8831.367752597,-1101.35272,-0.15436,-0.0674
27899,28082,O=C(O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,FZJBQEJBARBTBS-UHFFFAOYSA-N,-3.63,322.53804,-51.85242,569.08013,6.51431,-1207.68287,-0.13139,-0.04916,-1207.74221,-0.1455,-0.06087,2230.388744793,-2122.73424,-0.19395,-0.11765
27900,28083,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,FZMOVEVQNDPJKU-UHFFFAOYSA-N,-3.395,381.3381,-67.67461,655.36578,7.22244,-1817.87207,-0.17962,-0.14138,-1817.93723,-0.18203,-0.14145,3568.064935432,-1251.66366,-0.14866,-0.06494
27901,28084,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,FZVCLFVJCPGMDG-UHFFFAOYSA-N,-3.343,271.68561,-26.62508,491.88415,5.88078,-951.04449,-0.16073,-0.07299,-951.07506,-0.16589,-0.07602,1546.010792521,-1176.50331,-0.15305,-0.06587
27902,28085,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,GACKRIILGFDXIW-UHFFFAOYSA-N,-5.323,423.3168,-46.76194,724.48189,7.78966,-3369.58256,-0.20672,-0.15312,-3369.63248,-0.19218,-0.13705,5028.637641968,-2746.15427,-0.20873,-0.12926
27903,28086,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,GAPKSYGATGKOTH-UHFFFAOYSA-N,-3.355,300.06736,-23.69189,535.38559,6.23779,-1371.64224,-0.17183,-0.08496,-1371.66475,-0.16867,-0.08246,2090.514767201,-2122.73127,-0.18528,-0.11057
27904,28087,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(N)c4N,GBEGNMUQTMEOLX-UHFFFAOYSA-N,-3.407,337.63861,-52.7127,591.21171,6.69594,-1441.07201,-0.17569,-0.10871,-1441.12462,-0.17761,-0.11495,2624.18491973,-1252.70661,-0.16307,-0.12499
27905,28088,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,GBXFEVQUNKHBDE-UHFFFAOYSA-N,-2.965,316.26577,-38.60884,552.16248,6.37547,-1252.69923,-0.16925,-0.10277,-1252.7359,-0.17536,-0.10871,2187.876458542,-2746.16454,-0.19955,-0.11922
27906,28089,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(cc4)C(=O)O,GDEVHOPCIBGUIL-UHFFFAOYSA-N,-3.176,292.44854,-53.65931,523.83864,6.14302,-1251.66618,-0.14252,-0.05383,-1251.72628,-0.15228,-0.0629,2100.971038758,-5239.8124,-0.23167,-0.17263
27907,28090,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,GEBUDTWNYXEZNL-UHFFFAOYSA-N,-3.144,304.87083,-46.23445,544.6135,6.31352,-1097.09004,-0.13305,-0.04,-1097.14205,-0.14435,-0.05099,1938.096999502,-1470.79002,-0.17655,-0.08979
27908,28091,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,GGARYFGKSGHSAU-UHFFFAOYSA-N,-3.567,288.72175,-38.62316,519.4893,6.10733,-986.48298,-0.14916,-0.06245,-986.52523,-0.16066,-0.07304,1644.014720469,-4616.38212,-0.2312,-0.15751
27909,28092,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,GGJJENYPUHLRMX-UHFFFAOYSA-N,-5.303,293.48341,-38.77083,524.24992,6.1464,-1041.79069,-0.14511,-0.05784,-1041.83286,-0.15477,-0.06609,1815.930621061,-1026.19498,-0.15452,-0.06608
27910,28093,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,GHAVCMQEDHUFNH-UHFFFAOYSA-N,-3.559,381.3271,-67.55696,655.17386,7.22086,-1817.87198,-0.17879,-0.14009,-1817.93752,-0.18036,-0.13987,3567.681257137,-5239.82094,-0.23054,-0.17638
27911,28094,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,GHBFQTQHLYGGON-UHFFFAOYSA-N,-3.293,361.20739,-57.44994,628.30336,7.00034,-1629.49483,-0.17618,-0.13546,-1629.55072,-0.17846,-0.13307,3014.873914934,-1207.68253,-0.13141,-0.04917
27912,28095,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,GJFPPXFUTOKQFJ-UHFFFAOYSA-N,-3.685,292.19219,-23.17255,521.07621,6.12035,-1272.50448,-0.16995,-0.08236,-1272.52463,-0.1696,-0.08214,1955.929147642,-1817.87216,-0.17957,-0.1414
27913,28096,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)c(N)c4N,GLIIZYHRFJHBTQ-UHFFFAOYSA-N,-3.349,282.50805,-23.86494,509.45049,6.02494,-1074.19818,-0.16176,-0.07638,-1074.22452,-0.16356,-0.0781,1642.530835378,-951.04453,-0.16074,-0.07298
27914,28097,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,GNHHFUSIMRIGSJ-UHFFFAOYSA-N,-3.284,335.40724,-46.59272,587.72827,6.66735,-1441.09342,-0.16746,-0.11725,-1441.1384,-0.17361,-0.12146,2605.249831926,-3369.58267,-0.20678,-0.15305
27915,28098,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4,GQBLNAWYTFRUPG-UHFFFAOYSA-N,-3.683,491.24185,-51.3861,856.41017,8.87237,-4616.4134,-0.22904,-0.16163,-4616.46829,-0.20653,-0.14264,7319.620356637,-1371.64197,-0.17184,-0.08497
27916,28099,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,GRGTVPQEERBNTC-UHFFFAOYSA-N,-4.952,332.001,-54.9637,583.15485,6.62982,-1262.97852,-0.13014,-0.04682,-1263.04161,-0.14532,-0.05923,2393.581090184,-1441.07212,-0.1757,-0.10875
27917,28100,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,GRYFJIQJQJZRKB-UHFFFAOYSA-N,-3.546,337.39888,-50.50936,593.77424,6.71697,-1441.08632,-0.17191,-0.11998,-1441.13788,-0.1746,-0.12075,2557.323957303,-1252.69928,-0.16927,-0.10278
27918,28101,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,GSBFEUBULJWZIR-UHFFFAOYSA-N,-2.482,485.31513,-61.38843,817.31629,8.55153,-4616.3788,-0.23531,-0.16896,-4616.44846,-0.20747,-0.14101,7309.045519862,-1251.66622,-0.14253,-0.05384
27919,28102,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,GTXBYVCIXVUDPV-UHFFFAOYSA-N,-5.489,453.80769,-55.1893,791.63643,8.34078,-3992.97869,-0.23375,-0.15429,-3993.04055,-0.20781,-0.13328,6093.8222765,-1097.08993,-0.13302,-0.03998
27920,28103,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,GTYDTIASALAPKR-UHFFFAOYSA-N,-3.39,425.43003,-79.87527,714.6448,7.70893,-2194.67233,-0.18082,-0.14333,-2194.74761,-0.18481,-0.14666,4671.761800925,-986.48302,-0.14917,-0.06244
27921,28104,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,GUBCMBXOOLGFHM-UHFFFAOYSA-N,-3.293,361.36867,-57.28285,629.2613,7.0082,-1629.49348,-0.17434,-0.12223,-1629.54889,-0.17724,-0.12361,3018.324110368,-1041.79077,-0.14519,-0.05792
27922,28105,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,GUIIVDBUNDIADJ-UHFFFAOYSA-N,-5.307,293.50639,-51.85272,525.73217,6.15856,-1251.66312,-0.14697,-0.0638,-1251.72217,-0.15592,-0.06915,2085.144465137,-1817.87206,-0.17872,-0.14012
27923,28106,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GVJAHELRDJECIO-UHFFFAOYSA-N,-1.109,288.33663,-44.96278,516.9292,6.08632,-1176.50761,-0.15292,-0.0681,-1176.55884,-0.16341,-0.07382,1964.145773035,-1629.49511,-0.17619,-0.13547
27924,28107,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,GVVPYGSKVHLZQA-UHFFFAOYSA-N,-3.523,458.55145,-54.44613,763.65582,8.11115,-3992.99698,-0.22141,-0.15315,-3993.05577,-0.19906,-0.13605,6102.716490194,-1272.50436,-0.16991,-0.08231
27925,28108,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,GWYNQBBGZJOQOO-UHFFFAOYSA-N,-5.073,288.49192,-46.8021,517.99009,6.09503,-1176.50629,-0.15194,-0.06925,-1176.55983,-0.16092,-0.07374,1946.192646037,-1074.19821,-0.1618,-0.07638
27926,28109,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(O)c4O,GXMMFWCCYFBCOD-UHFFFAOYSA-N,-3.506,294.22775,-25.01416,526.94252,6.1685,-1272.50465,-0.16865,-0.08264,-1272.52909,-0.16691,-0.08123,1921.586016145,-1441.09349,-0.16746,-0.1172
27927,28110,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,GYLVJCSFUSNPGI-UHFFFAOYSA-N,-5.235,436.71329,-55.28299,720.20779,7.75458,-3369.58262,-0.20974,-0.14306,-3369.64119,-0.19561,-0.12919,4986.038819687,-4616.41305,-0.22897,-0.1616
27928,28111,O=C(O)c1c(C(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,GZJJSYYSMRPJGN-UHFFFAOYSA-N,-3.675,287.99312,-38.12857,517.81942,6.09363,-986.48429,-0.15003,-0.06083,-986.52582,-0.16078,-0.07089,1661.226673184,-1262.97858,-0.13013,-0.04681
27929,28112,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,GZQDAGFEZLPHBH-UHFFFAOYSA-N,-3.296,321.87106,-55.08152,569.36775,6.51667,-1207.68549,-0.12984,-0.0436,-1207.74572,-0.14354,-0.0553,2246.312700503,-1441.0864,-0.17191,-0.12003
27930,28113,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,GZUDYIODUQKIDP-UHFFFAOYSA-N,-4.913,469.72498,-59.24317,796.98779,8.3847,-3992.99927,-0.21851,-0.16183,-3993.06295,-0.19895,-0.14081,6030.502767297,-4616.37868,-0.23532,-0.16896
27931,28114,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HAHIALFQGTWIDC-UHFFFAOYSA-N,-3.275,302.68353,-41.53252,540.52272,6.27995,-1097.08634,-0.14483,-0.05503,-1097.13263,-0.15378,-0.06312,1949.207324718,-3992.97848,-0.23378,-0.15433
27932,28115,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,HAIJHERRCBEZTB-UHFFFAOYSA-N,-3.205,287.21569,-48.12935,515.32915,6.07319,-1176.51027,-0.14792,-0.06103,-1176.56328,-0.1595,-0.06888,1974.851682432,-2194.67269,-0.18085,-0.14335
27933,28116,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,HBMWLCCINRCAKE-UHFFFAOYSA-N,-3.713,286.12756,-34.95512,514.58678,6.0671,-986.48817,-0.14407,-0.06162,-986.52674,-0.15483,-0.07,1665.343681048,-1629.49392,-0.17439,-0.12223
27934,28117,Nc1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,HBVHZUYHFBISGD-UHFFFAOYSA-N,-3.466,425.19264,-78.82681,715.66297,7.71728,-2194.67071,-0.17912,-0.14138,-2194.74529,-0.18363,-0.14517,4669.587315721,-1251.66312,-0.14694,-0.06381
27935,28118,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,HBXIZRAHDLVSGT-UHFFFAOYSA-N,-1.264,298.15019,-43.86531,533.6867,6.22384,-1041.78387,-0.13972,-0.05445,-1041.83372,-0.15256,-0.06623,1787.214213343,-1176.50744,-0.15291,-0.06808
27936,28119,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,HDEBFLSYSUBDDN-UHFFFAOYSA-N,-3.255,289.03632,-24.14633,519.57315,6.10802,-1173.34705,-0.16662,-0.08123,-1173.3739,-0.16587,-0.08073,1774.083511693,-3992.9967,-0.22142,-0.15312
27937,28120,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,HDNMYNFAIDQWED-UHFFFAOYSA-N,-3.176,429.52738,-50.16868,727.52426,7.81463,-3369.5816,-0.20023,-0.14867,-3369.63485,-0.18824,-0.13529,4890.361375779,-1176.50623,-0.15196,-0.06925
27938,28121,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,HGOZZZOKSVVBJI-UHFFFAOYSA-N,-3.244,305.29587,-22.1059,541.32081,6.2865,-1470.80433,-0.17373,-0.08478,-1470.82313,-0.17016,-0.08175,2253.84415625,-1272.50461,-0.16873,-0.08272
27939,28122,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,HHWJJDHRCAJNTP-UHFFFAOYSA-N,-3.481,386.5558,-62.97681,658.24721,7.24609,-1817.89796,-0.177,-0.13757,-1817.95619,-0.18052,-0.13858,3529.683866886,-3369.5828,-0.20967,-0.14304
27940,28123,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,HIHGPIQKYACQFE-UHFFFAOYSA-N,-3.615,295.16351,-38.55171,528.53682,6.18158,-1041.78727,-0.1427,-0.06219,-1041.83159,-0.15506,-0.07124,1796.011552859,-986.48432,-0.15003,-0.06082
27941,28124,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,HJFDKTMZMITTQE-UHFFFAOYSA-N,-5.36,305.17356,-47.73795,544.654,6.31385,-1097.09012,-0.13086,-0.0494,-1097.14319,-0.14432,-0.06054,1924.682705957,-1207.68536,-0.12985,-0.04362
27942,28125,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HJIYHJVJIZOGSV-UHFFFAOYSA-N,-0.968,286.97572,-22.29356,513.36016,6.05703,-1173.35237,-0.16767,-0.07787,-1173.37342,-0.16916,-0.07986,1819.842161052,-3992.99936,-0.21845,-0.16187
27943,28126,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,HKIGDTJFDLCPKT-UHFFFAOYSA-N,-3.241,297.04537,-41.65949,530.96567,6.20151,-1041.78549,-0.14091,-0.05457,-1041.83212,-0.15273,-0.06533,1792.818998329,-1097.08627,-0.14482,-0.05503
27944,28127,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,HLHLBXBDZUKDST-UHFFFAOYSA-N,-3.184,288.24927,-47.25692,517.6483,6.09222,-1176.50704,-0.15057,-0.06821,-1176.56073,-0.15918,-0.07338,1946.705873815,-1176.50991,-0.1479,-0.06103
27945,28128,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,HMUGZFNZINSQJI-UHFFFAOYSA-N,-3.353,368.83983,-59.88215,633.88773,7.04617,-1629.49937,-0.18138,-0.11612,-1629.55585,-0.18192,-0.11724,2997.776322697,-986.48819,-0.14404,-0.0616
27946,28129,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(N)c4N,HNGPTGKPGXPZIV-UHFFFAOYSA-N,-3.397,298.29756,-22.39555,530.30114,6.19606,-1371.64492,-0.17146,-0.08384,-1371.66392,-0.16963,-0.08251,2110.244299384,-2194.67128,-0.17913,-0.14137
27947,28130,Oc1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,HPNKDDACJKHGJC-UHFFFAOYSA-N,-3.277,299.12149,-23.2753,532.37122,6.21305,-1371.65885,-0.17232,-0.08483,-1371.67888,-0.16991,-0.08288,2092.470050732,-1041.78391,-0.13973,-0.05444
27948,28131,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,HQDDXUMIDCPZHE-UHFFFAOYSA-N,-4.891,284.74068,-45.87423,513.18967,6.05563,-1101.35001,-0.15804,-0.06722,-1101.40138,-0.16828,-0.07519,1806.386466365,-1173.34702,-0.16669,-0.08125
27949,28132,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,HQUCQWQKRILGFP-UHFFFAOYSA-N,-3.496,381.45482,-66.01921,655.09028,7.22018,-1817.89844,-0.17957,-0.12827,-1817.95925,-0.18197,-0.12967,3505.938547065,-3369.58165,-0.20018,-0.14874
27950,28133,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,HRTTYZOLYWMNGY-UHFFFAOYSA-N,-3.364,440.93424,-66.33603,752.28041,8.0178,-3369.57645,-0.21317,-0.14361,-3369.64968,-0.19497,-0.12572,4794.227085117,-1470.80355,-0.17372,-0.08478
27951,28134,Fc1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,HTIICHUGNOPCHZ-UHFFFAOYSA-N,-5.283,283.0594,-43.12118,509.63577,6.02646,-1101.35131,-0.15539,-0.07193,-1101.40022,-0.16414,-0.07615,1808.099390264,-1817.89805,-0.17704,-0.13759
27952,28135,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,HUBXUKTYVBPYDC-UHFFFAOYSA-N,-3.705,276.10286,-27.9498,498.72105,5.93689,-931.189,-0.14791,-0.06533,-931.21924,-0.15632,-0.07167,1544.716574985,-1041.78735,-0.14266,-0.06219
27953,28136,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,HULFLAYTWPPGPO-UHFFFAOYSA-N,-3.411,313.40101,-46.83947,555.1387,6.3999,-1152.38413,-0.13511,-0.05135,-1152.43875,-0.14799,-0.0621,2085.40902104,-1097.08982,-0.13086,-0.04941
27954,28137,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,HULUNKBBBPTJGC-UHFFFAOYSA-N,-4.751,279.05747,-37.96441,504.01013,5.9803,-1026.1952,-0.15785,-0.06661,-1026.23747,-0.16807,-0.07448,1678.343607878,-1173.35227,-0.16772,-0.07792
27955,28138,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,HVMIALHDMGCCMJ-UHFFFAOYSA-N,-3.555,373.78441,-55.2687,637.48232,7.07567,-1817.90481,-0.17897,-0.13835,-1817.95526,-0.18215,-0.14246,3556.391089281,-1041.78552,-0.14089,-0.05456
27956,28139,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,HXMMZZIWNLFAEQ-UHFFFAOYSA-N,-3.215,314.92217,-41.68804,557.47982,6.41911,-1252.70453,-0.16721,-0.10953,-1252.74315,-0.17185,-0.1129,2137.31897443,-1176.50688,-0.15057,-0.06823
27957,28140,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,HXMQLFAPSOZCOF-UHFFFAOYSA-N,-4.863,291.49115,-47.24227,521.41355,6.12312,-1251.66972,-0.14788,-0.06274,-1251.72159,-0.15683,-0.06901,2097.86365244,-1629.4998,-0.18131,-0.11606
27958,28141,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,HYFYKKQWRZXONR-UHFFFAOYSA-N,-3.182,278.33777,-35.51864,501.08919,5.95632,-1026.19987,-0.14924,-0.06421,-1026.23599,-0.15902,-0.0731,1672.819840787,-1371.64457,-0.17151,-0.08387
27959,28142,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)S(=O)(=O)O,HYJDQFJYEFMSHV-UHFFFAOYSA-N,-2.541,288.53029,-51.07967,518.41861,6.09854,-1176.50889,-0.15354,-0.06533,-1176.56706,-0.16153,-0.07121,1940.858792819,-1371.65859,-0.17236,-0.08486
27960,28143,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HZNGEISYQYNRHQ-UHFFFAOYSA-N,-3.238,304.89165,-22.92804,540.78078,6.28206,-1470.79245,-0.17612,-0.08905,-1470.8123,-0.1716,-0.0852,2250.210962908,-1101.34988,-0.15804,-0.06722
27961,28144,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,HZPPNIXPOWEICI-UHFFFAOYSA-N,-3.295,294.62151,-38.84358,526.55113,6.16528,-1041.78657,-0.14446,-0.06012,-1041.83132,-0.15601,-0.06866,1811.40755755,-1817.89847,-0.17953,-0.12825
27962,28145,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)S(=O)(=O)O,IAQCMWSTDGOJRY-UHFFFAOYSA-N,-1.824,315.00153,-41.51291,557.40642,6.41851,-1252.70384,-0.16717,-0.10858,-1252.74182,-0.17196,-0.11392,2157.305633283,-3369.57664,-0.21314,-0.14363
27963,28146,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,IESFBNJJBPNJAW-UHFFFAOYSA-N,-3.294,289.46229,-48.61567,520.40094,6.11481,-1176.50536,-0.15338,-0.06717,-1176.55978,-0.16309,-0.07473,1933.346431353,-1101.35089,-0.1554,-0.07194
27964,28147,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,IFXPNXNAOGVAKW-UHFFFAOYSA-N,-3.439,313.41166,-49.34178,555.66646,6.40423,-1152.38607,-0.13874,-0.05234,-1152.44498,-0.15194,-0.06325,2081.99653333,-931.18877,-0.14787,-0.06529
27965,28148,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,IGLHUFILIOZECK-UHFFFAOYSA-N,-3.446,476.12503,-57.76373,798.21455,8.39477,-3993.00224,-0.20768,-0.15318,-3993.0619,-0.19434,-0.13837,6025.807674126,-1152.38389,-0.13509,-0.05135
27966,28149,c1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,IIBSXNFFCDAOTH-UHFFFAOYSA-N,-3.54,498.35831,-49.63952,854.41211,8.85597,-4616.42281,-0.23356,-0.16767,-4616.47434,-0.21218,-0.14923,7388.074182848,-1026.19521,-0.15786,-0.0666
27967,28150,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,IIOPCXWACPMONQ-UHFFFAOYSA-N,-4.862,354.27149,-57.1121,614.7012,6.88871,-1629.48408,-0.18245,-0.13814,-1629.54141,-0.18035,-0.13093,2992.449060106,-1252.70456,-0.16717,-0.10954
27968,28151,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IJGXURYYPTXINC-UHFFFAOYSA-N,-0.984,289.5942,-48.63107,521.15094,6.12097,-1176.50577,-0.14959,-0.06381,-1176.56021,-0.15948,-0.07154,1932.970221028,-1251.66975,-0.14792,-0.06278
27969,28152,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,IMDQARRWNIRLEQ-UHFFFAOYSA-N,-3.656,335.52419,-46.65713,589.50393,6.68192,-1441.0953,-0.16881,-0.11694,-1441.14015,-0.17446,-0.12167,2603.412863178,-1026.19983,-0.14927,-0.06422
27970,28153,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,IMXCLGOAQACNNO-UHFFFAOYSA-N,-3.221,298.46382,-52.02756,532.78802,6.21647,-1326.81935,-0.14792,-0.06395,-1326.87889,-0.15652,-0.06931,2237.845766236,-1176.50871,-0.15353,-0.06531
27971,28154,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,INQSENRVTSTVDW-UHFFFAOYSA-N,-3.13,299.92293,-56.36541,535.49201,6.23866,-1326.8175,-0.14792,-0.05931,-1326.88066,-0.15913,-0.06868,2233.667209183,-1470.79196,-0.17609,-0.08903
27972,28155,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,IOTPJLPWZRDYAH-UHFFFAOYSA-N,-3.588,382.85209,-72.27218,661.56262,7.27329,-1817.86778,-0.18436,-0.12842,-1817.94101,-0.18349,-0.12536,3476.879449563,-1041.78666,-0.14443,-0.0601
27973,28156,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,IQDDSXNPSDLQRF-UHFFFAOYSA-N,-1.029,295.60387,-39.86662,528.82115,6.18391,-1041.78527,-0.1386,-0.0568,-1041.82825,-0.14934,-0.06712,1815.964680816,-1252.70384,-0.16707,-0.10857
27974,28157,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,IRVDZUFQOUIAPT-UHFFFAOYSA-N,-1.104,469.58352,-53.57438,793.02231,8.35216,-3993.00889,-0.21641,-0.17818,-3993.06563,-0.20108,-0.15442,6151.368491298,-1176.50523,-0.15337,-0.06717
27975,28158,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,ISNCRJOEXWNQNU-UHFFFAOYSA-N,-3.8,306.68518,-22.70967,545.3753,6.31977,-1470.7961,-0.17912,-0.0907,-1470.81785,-0.17373,-0.08625,2240.599375771,-1152.38598,-0.13878,-0.05238
27976,28159,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,IVAYOOUHSQJMDI-UHFFFAOYSA-N,-3.542,396.65987,-63.9306,671.50586,7.3549,-2006.29274,-0.18507,-0.14193,-2006.35152,-0.18628,-0.1444,4068.175242103,-3993.00227,-0.20771,-0.15315
27977,28160,OS(=O)(=O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IVHHUNBSSWJJTM-UHFFFAOYSA-N,-0.97,298.85958,-54.78363,533.52201,6.22249,-1326.8182,-0.14999,-0.0645,-1326.88054,-0.16052,-0.07086,2247.380690666,-4616.41878,-0.23339,-0.16779
27978,28161,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,IVYLVHOXULUBMZ-UHFFFAOYSA-N,-4.582,372.67696,-55.36004,638.34438,7.08275,-1817.89009,-0.17716,-0.13223,-1817.94126,-0.17904,-0.13244,3533.042710698,-1176.50564,-0.14959,-0.0638
27979,28162,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,IXLHKINOKSFFSJ-UHFFFAOYSA-N,-3.306,305.32927,-44.78555,543.88152,6.30751,-1097.08261,-0.1359,-0.05512,-1097.13273,-0.1498,-0.06542,1955.687778063,-1441.09543,-0.16889,-0.1169
27980,28163,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,IZSOQVAWMDYOAY-UHFFFAOYSA-N,-3.228,455.28152,-45.44143,769.96398,8.16292,-3993.0121,-0.22025,-0.15645,-3993.06113,-0.19898,-0.13968,6093.188295302,-1326.81935,-0.14792,-0.06396
27981,28164,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,JAEIWAUVVJSYMF-UHFFFAOYSA-N,-4.583,289.0305,-24.13686,519.76964,6.10963,-1173.34682,-0.16906,-0.08336,-1173.37359,-0.16788,-0.08267,1774.31730771,-1326.81751,-0.1479,-0.0593
27982,28165,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,JBRGTTWRBKFBEQ-UHFFFAOYSA-N,-3.476,299.06905,-23.12277,532.50512,6.21415,-1371.65907,-0.16978,-0.08179,-1371.67898,-0.16789,-0.08025,2092.926136939,-1817.86791,-0.18438,-0.12846
27983,28166,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,JBTBRLPFFQRYRC-UHFFFAOYSA-N,-3.197,417.97481,-43.39351,703.90488,7.62079,-3369.59228,-0.20661,-0.14249,-3369.64027,-0.18937,-0.12403,4832.783676172,-1041.78527,-0.13864,-0.05677
27984,28167,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,JEEGAYGFZLLUPI-UHFFFAOYSA-N,-5.346,461.23202,-50.06185,769.95647,8.16286,-3993.01124,-0.21355,-0.15986,-3993.06429,-0.19558,-0.14064,5980.674920158,-1470.79543,-0.17919,-0.09076
27985,28168,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,JEZUGWPXKMBYDC-UHFFFAOYSA-N,-3.256,423.28091,-47.79426,708.7647,7.66067,-3369.58729,-0.20848,-0.14202,-3369.6386,-0.19257,-0.1269,4956.838227795,-1326.81819,-0.14999,-0.06451
27986,28169,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4F,JFSFEDNFQVPTTO-UHFFFAOYSA-N,-5.011,305.15986,-47.22019,542.72843,6.29805,-1097.08408,-0.13651,-0.05084,-1097.13593,-0.14884,-0.06209,1959.049852608,-1097.08248,-0.13591,-0.05512
27987,28170,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,JGHGRFIONJVKPT-UHFFFAOYSA-N,-1.944,357.69683,-51.92571,616.50784,6.90354,-1629.5074,-0.16945,-0.12831,-1629.55402,-0.17665,-0.13525,3095.026916946,-3993.01223,-0.22022,-0.15647
27988,28171,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,JGNGGWUHFSRWSF-UHFFFAOYSA-N,-1.656,293.93629,-23.79293,526.03272,6.16103,-1272.50147,-0.16791,-0.08058,-1272.52419,-0.16694,-0.07985,1940.56749061,-1173.34681,-0.1691,-0.08337
27989,28172,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JGNJDNGEYJMAKJ-UHFFFAOYSA-N,-1.022,280.09462,-39.36493,505.37715,5.99151,-1026.19444,-0.14701,-0.06413,-1026.23895,-0.15583,-0.07181,1644.714905954,-1371.65882,-0.16979,-0.0818
27990,28173,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,JLSKCNGJGKOVMD-UHFFFAOYSA-N,-1.678,343.4788,-58.98995,603.7771,6.79906,-1441.07802,-0.18099,-0.10661,-1441.13707,-0.17829,-0.10925,2504.040546285,-3369.59215,-0.20665,-0.15623
27991,28174,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,JPKWFUGVKSWRAI-UHFFFAOYSA-N,-3.44,300.55476,-22.61318,536.04671,6.24321,-1371.655,-0.17489,-0.0858,-1371.67644,-0.17176,-0.08357,2091.180371144,-3993.01135,-0.21357,-0.15987
27992,28175,Oc1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,JPZCSSSKTYRZID-UHFFFAOYSA-N,-2.959,355.32246,-56.66305,614.00673,6.88301,-1629.47076,-0.17198,-0.13441,-1629.52542,-0.17696,-0.13771,3157.618469707,-3369.58607,-0.20846,-0.14207
27993,28176,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,JQDAJSFHIDIDAY-UHFFFAOYSA-N,-3.989,300.32086,-25.19248,535.78212,6.24104,-1371.64596,-0.17263,-0.08695,-1371.67071,-0.16853,-0.08346,2067.335762786,-1097.08385,-0.13649,-0.05081
27994,28177,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,JRSGPGILYOPYRN-UHFFFAOYSA-N,-3.137,405.88336,-73.85643,698.42569,7.57582,-2006.27756,-0.18159,-0.14037,-2006.34727,-0.18388,-0.14101,4089.024517374,-1629.50786,-0.16943,-0.12835
27995,28178,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,JTSQJVMRQQNAMW-UHFFFAOYSA-N,-5.22,390.31491,-45.80997,665.21015,7.30323,-2746.16303,-0.20182,-0.17929,-2746.21349,-0.18896,-0.15798,3839.794306198,-1272.50141,-0.16785,-0.08062
27996,28179,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,JTVOQUMMKIJYFO-UHFFFAOYSA-N,-3.439,304.21977,-43.60828,542.65031,6.29741,-1097.08854,-0.13699,-0.05571,-1097.13832,-0.15003,-0.06564,1929.485030565,-1026.19445,-0.14699,-0.06411
27997,28180,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JWIOFAUWOFMTBV-UHFFFAOYSA-N,-1.872,277.66421,-36.55613,499.85029,5.94616,-1026.20671,-0.14469,-0.05813,-1026.24273,-0.15626,-0.06841,1682.73400837,-1441.07806,-0.18106,-0.10663
27998,28181,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4F,JWJJYASXDGTJOC-UHFFFAOYSA-N,-5.262,317.70781,-42.87506,562.47622,6.46011,-1252.69412,-0.175,-0.10461,-1252.73642,-0.17807,-0.10876,2133.926907946,-1371.65475,-0.17486,-0.08578
27999,28182,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,JYGORAKBFUOFGZ-UHFFFAOYSA-N,-3.202,297.7365,-57.98563,530.59139,6.19844,-1326.81921,-0.13942,-0.05229,-1326.88373,-0.15135,-0.06181,2261.344097375,-1629.47097,-0.17197,-0.13443
28000,28183,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,JYVMXVJZXWDUTJ-UHFFFAOYSA-N,-5.347,282.96875,-42.98164,510.17109,6.03086,-1101.35428,-0.15509,-0.06957,-1101.4036,-0.16142,-0.07387,1794.173912839,-1371.64562,-0.17258,-0.08696
28001,28184,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,KBGFJZOGXSLUIP-UHFFFAOYSA-N,-3.667,349.86914,-46.57945,603.31122,6.79524,-1629.50171,-0.17021,-0.12953,-1629.54433,-0.1743,-0.1325,3042.161710338,-2006.27785,-0.1814,-0.14046
28002,28185,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)S(=O)(=O)O,KCLBTQHBAJDLCP-UHFFFAOYSA-N,-2.542,284.22188,-45.39293,512.78273,6.05229,-1101.34962,-0.15448,-0.06958,-1101.40041,-0.16314,-0.07619,1779.189584545,-2746.16347,-0.20175,-0.12225
28003,28186,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,KEJCDKDIQDKDQP-UHFFFAOYSA-N,-3.5,404.97953,-58.62417,697.70657,7.56992,-2746.15199,-0.20081,-0.12297,-2746.21524,-0.18898,-0.11323,3738.729584899,-1097.08838,-0.13699,-0.05571
28004,28187,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,KGTKGLYFQDBEDO-UHFFFAOYSA-N,-5.339,485.95272,-48.47436,803.70998,8.43987,-4616.4046,-0.22165,-0.15806,-4616.45553,-0.20298,-0.14008,7291.905821991,-1026.20663,-0.14469,-0.05813
28005,28188,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,KHVHTJWMXNMOKP-UHFFFAOYSA-N,-3.444,306.80595,-45.62537,547.8174,6.33981,-1097.07643,-0.13634,-0.05344,-1097.12807,-0.1501,-0.06569,1941.037226474,-1252.69417,-0.1749,-0.10461
28006,28189,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,KJWVFFDGZGHHFJ-UHFFFAOYSA-N,-5.089,361.5814,-50.7752,630.85234,7.02126,-2122.73334,-0.18556,-0.10259,-2122.78715,-0.1751,-0.09443,2787.480695171,-1326.81924,-0.13941,-0.05229
28007,28190,c1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,KKJSLHFAFIKLIJ-UHFFFAOYSA-N,-3.281,321.18383,-52.76474,566.89213,6.49635,-1207.68503,-0.13694,-0.04929,-1207.74577,-0.14874,-0.05982,2243.760965991,-1101.35388,-0.15506,-0.06955
28008,28191,c1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,KKZOLESFGUNCJX-UHFFFAOYSA-N,-3.268,335.24731,-46.26498,587.353,6.66427,-1441.0926,-0.17081,-0.13118,-1441.13649,-0.17589,-0.13503,2641.095594137,-1101.34928,-0.15429,-0.0695
28009,28192,c1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,KLLBABUWABBBCP-UHFFFAOYSA-N,-3.33,380.57033,-62.32843,653.79662,7.20956,-1817.88842,-0.18132,-0.12496,-1817.94814,-0.18185,-0.12547,3509.826896766,-2746.15207,-0.20087,-0.12295
28010,28193,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,KMZZLSJLOZMINM-UHFFFAOYSA-N,-3.614,299.65212,-22.2019,533.52554,6.22252,-1371.64073,-0.17373,-0.08474,-1371.66144,-0.17105,-0.08305,2109.081790356,-4616.40422,-0.22162,-0.15802
28011,28194,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KNHXLYDSLTXFEP-UHFFFAOYSA-N,-1.078,298.11378,-44.26137,534.42832,6.22993,-1041.78264,-0.14714,-0.05797,-1041.83271,-0.15979,-0.06974,1787.686379621,-1097.07621,-0.13632,-0.05341
28012,28195,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KOEZKZSMFGXUNG-UHFFFAOYSA-N,-1.253,287.93065,-43.75845,516.80806,6.08533,-1176.51033,-0.15195,-0.06624,-1176.5605,-0.15822,-0.07062,1937.281502103,-2122.73339,-0.18553,-0.10259
28013,28196,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KPEGUVZGEZREHB-UHFFFAOYSA-N,-1.064,288.38929,-46.77849,517.76333,6.09317,-1176.50582,-0.15408,-0.07263,-1176.55933,-0.16349,-0.07685,1946.940624578,-1207.68483,-0.13692,-0.04929
28014,28197,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,KPGQEBZDBNULFB-UHFFFAOYSA-N,-5.047,315.7281,-54.09846,562.8648,6.4633,-1152.3785,-0.13953,-0.05289,-1152.43973,-0.15434,-0.06555,2078.072742886,-1441.09263,-0.17082,-0.13117
28015,28198,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KQFFWIDJGXOLQC-UHFFFAOYSA-N,-1.946,280.26334,-24.00593,503.69446,5.9777,-1074.1929,-0.16308,-0.07682,-1074.21595,-0.16591,-0.07968,1669.424865027,-1371.64038,-0.17364,-0.0847
28016,28199,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,KQXUGXSEUFVXPZ-UHFFFAOYSA-N,-5.282,340.86821,-52.41969,598.61755,6.75672,-1441.10616,-0.17448,-0.11469,-1441.15443,-0.17613,-0.11656,2526.696936927,-1041.78268,-0.14712,-0.05796
28017,28200,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,KRMATGJWHKOXAJ-UHFFFAOYSA-N,-3.725,308.14772,-57.25056,544.54374,6.31295,-1477.12684,-0.15223,-0.05771,-1477.19006,-0.15704,-0.06162,2572.981892546,-1176.51009,-0.15195,-0.06625
28018,28201,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)S(=O)(=O)O,KRYBZPDXOJCAAA-UHFFFAOYSA-N,-2.586,383.64228,-62.47687,657.75256,7.24203,-1817.90805,-0.17744,-0.13553,-1817.96465,-0.18206,-0.13952,3531.13626761,-1176.50577,-0.15412,-0.07265
28019,28202,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,KTVKRSZGQYXXBX-UHFFFAOYSA-N,-4.601,307.16791,-47.79376,547.8304,6.33992,-1097.08407,-0.13836,-0.05196,-1097.13908,-0.15207,-0.06429,1921.720471294,-1152.37806,-0.13951,-0.05288
28020,28203,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,KUOIXIAWGIITLO-UHFFFAOYSA-N,-1.029,414.82885,-37.07735,691.84797,7.52184,-3369.59531,-0.20256,-0.14207,-3369.63385,-0.18933,-0.12882,4927.078568233,-1074.19282,-0.16303,-0.07684
28021,28204,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,KWJUAQYECPBOBX-UHFFFAOYSA-N,-5.29,374.19811,-57.84245,640.29704,7.09877,-1817.88395,-0.18314,-0.13582,-1817.93856,-0.1835,-0.13603,3537.297028349,-1441.1062,-0.17435,-0.11462
28022,28205,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,KWRJSWVFYUDUGR-UHFFFAOYSA-N,-3.07,280.62862,-24.17652,505.06026,5.98891,-1074.19967,-0.16097,-0.07425,-1074.22261,-0.16417,-0.0775,1664.663883115,-1477.12684,-0.15225,-0.05774
28023,28206,c1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,KXOQVDKVOHPNBI-UHFFFAOYSA-N,-5.23,389.68487,-44.89248,665.16807,7.30288,-2746.16225,-0.19892,-0.12869,-2746.21052,-0.18629,-0.11987,3816.799965343,-1817.90811,-0.17749,-0.13555
28024,28207,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(O)c4O,KXSUVFVDVDRVQJ-UHFFFAOYSA-N,-3.704,430.4519,-48.59523,705.00862,7.62985,-3369.5846,-0.2171,-0.14228,-3369.63691,-0.19975,-0.12862,4973.581773063,-1097.08392,-0.13833,-0.05194
28025,28208,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,KXVWDSDYEDIOQE-UHFFFAOYSA-N,-2.509,489.94875,-57.772,801.38242,8.42077,-4616.38985,-0.23656,-0.16243,-4616.45475,-0.20838,-0.14415,7349.629350683,-3369.59541,-0.20259,-0.14199
28026,28209,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,KYVQALFJQUWEJD-UHFFFAOYSA-N,-5.108,505.47065,-60.63806,830.25055,8.65768,-4616.41327,-0.22407,-0.1673,-4616.47751,-0.20159,-0.14627,7362.593628897,-1074.19962,-0.16099,-0.07426
28027,28210,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,KZIXNVOBUOGKKH-UHFFFAOYSA-N,-3.653,288.30486,-47.0757,517.11615,6.08785,-1176.5076,-0.15119,-0.06424,-1176.56048,-0.16099,-0.0706,1959.922732573,-2746.16234,-0.19895,-0.12869
28028,28211,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,KZWUYYOIODIOTA-UHFFFAOYSA-N,-2.413,290.36326,-55.40654,522.13355,6.12903,-1176.50297,-0.15736,-0.06761,-1176.56531,-0.16839,-0.07585,1936.936985783,-3369.5847,-0.21711,-0.1423
28029,28212,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,LBKBFIIMWSGGHA-UHFFFAOYSA-N,-3.546,446.48204,-62.70331,729.17342,7.82816,-3369.57555,-0.21179,-0.1372,-3369.64297,-0.19505,-0.12414,4892.343735925,-4616.38969,-0.23656,-0.16241
28030,28213,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,LBXHZTBSCGQGDR-UHFFFAOYSA-N,-3.446,315.49126,-42.86956,561.40478,6.45132,-1252.67821,-0.17158,-0.10932,-1252.721,-0.17555,-0.11723,2178.836129227,-4616.4127,-0.22405,-0.16733
28031,28214,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LDCZHTOFWRMXEJ-UHFFFAOYSA-N,-1.869,286.91356,-23.23386,514.12381,6.0633,-1173.34748,-0.16781,-0.07993,-1173.3699,-0.16867,-0.08108,1809.618567995,-1176.50747,-0.15121,-0.06433
28032,28215,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,LEJJITWHVSUPIQ-UHFFFAOYSA-N,-2.455,282.00731,-22.51625,508.13627,6.01416,-1074.19568,-0.16568,-0.07789,-1074.21982,-0.16768,-0.08056,1663.541780779,-1176.50257,-0.15737,-0.06761
28033,28216,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,LEWFZLFKJBKPQD-UHFFFAOYSA-N,-3.505,292.06313,-51.6208,522.58299,6.13272,-1251.66852,-0.14429,-0.05747,-1251.72591,-0.15332,-0.06443,2091.504320716,-3369.57563,-0.21177,-0.13721
28034,28217,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,LFRZSXXPEFXHND-UHFFFAOYSA-N,-1.918,393.90891,-53.46836,679.27667,7.41867,-2746.16072,-0.20216,-0.1283,-2746.21997,-0.18904,-0.11548,3869.813813922,-1252.67829,-0.17161,-0.10932
28035,28218,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LHDXWUUEXMIHHV-UHFFFAOYSA-N,-0.953,421.90052,-49.6101,711.46722,7.68285,-3369.56385,-0.20561,-0.14872,-3369.61852,-0.18958,-0.13356,4896.661961498,-1173.34739,-0.16772,-0.07991
28036,28219,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,LHOSUDBZTBEROX-UHFFFAOYSA-N,-5.448,304.56995,-45.21844,542.26834,6.29427,-1097.0861,-0.14103,-0.05726,-1097.13922,-0.15475,-0.06765,1940.95068044,-1074.19564,-0.16568,-0.0779
28037,28220,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LHWUQVJHWSCUIE-UHFFFAOYSA-N,-1.023,305.93776,-47.22951,546.50547,6.32905,-1097.07931,-0.144,-0.05583,-1097.13185,-0.15648,-0.06654,1945.617434704,-1251.66858,-0.14428,-0.05745
28038,28221,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,LIFISEXIRDKWKQ-UHFFFAOYSA-N,-3.677,287.34886,-34.46843,517.47199,6.09077,-986.48045,-0.14695,-0.06287,-986.51919,-0.15711,-0.07204,1667.471651373,-2746.16094,-0.20217,-0.12831
28039,28222,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LIXSMVXFZSHEOJ-UHFFFAOYSA-N,-0.954,343.57192,-53.28966,604.06915,6.80146,-1441.09342,-0.17897,-0.10856,-1441.14614,-0.17859,-0.11168,2523.891215675,-3369.56393,-0.2056,-0.14879
28040,28223,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,LJJDZJCERTVOSK-UHFFFAOYSA-N,-3.538,307.4087,-49.88795,549.05277,6.34995,-1097.08262,-0.14488,-0.0529,-1097.1403,-0.15901,-0.066,1934.836538187,-1097.08594,-0.14101,-0.05723
28041,28224,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,LLCIIKFDUDBPFY-UHFFFAOYSA-N,-3.206,313.01489,-50.24565,554.44656,6.39422,-1152.38738,-0.13414,-0.04809,-1152.44172,-0.14664,-0.05976,2098.795073337,-1097.07906,-0.14399,-0.05582
28042,28225,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4O,LLEKNIXZCFQDPK-UHFFFAOYSA-N,-3.608,453.35384,-48.25944,762.67391,8.10309,-3992.99724,-0.21467,-0.14864,-3993.05014,-0.19527,-0.12878,5969.961924385,-986.48051,-0.1469,-0.06284
28043,28226,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,LLRPCZKGRCAEOY-UHFFFAOYSA-N,-1.103,321.78405,-50.47932,567.91229,6.50473,-1207.68157,-0.1357,-0.04803,-1207.73975,-0.14853,-0.05945,2262.571638496,-1441.09352,-0.17888,-0.10854
28044,28227,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,LLZLAAIWSUSWPD-UHFFFAOYSA-N,-5.496,317.76698,-42.57471,565.0916,6.48158,-1252.69303,-0.17371,-0.10501,-1252.73582,-0.17605,-0.10562,2133.512449297,-1097.08245,-0.14487,-0.05289
28045,28228,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,LMIABJMAOLNYPB-UHFFFAOYSA-N,-3.387,298.72402,-55.08076,532.4468,6.21367,-1326.81798,-0.1497,-0.06406,-1326.88084,-0.15955,-0.07066,2251.094276957,-1152.38689,-0.13413,-0.04808
28046,28229,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,LMIGCKUCQOWLEL-UHFFFAOYSA-N,-3.617,386.97271,-42.19171,661.249,7.27072,-2746.16767,-0.19242,-0.12733,-2746.21186,-0.18058,-0.11768,3813.268187034,-3992.9974,-0.21464,-0.14863
28047,28230,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,LMNSEWPSIKXXHE-UHFFFAOYSA-N,-3.547,412.47094,-33.92096,697.79272,7.57063,-3369.60173,-0.19803,-0.13888,-3369.63526,-0.18512,-0.12707,4913.706300836,-1207.68138,-0.1357,-0.04803
28048,28231,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,LNLJSSWBBHNROB-UHFFFAOYSA-N,-3.049,354.65867,-51.63108,613.12182,6.87575,-1629.48845,-0.1751,-0.11973,-1629.53754,-0.17848,-0.12288,3078.321409811,-1252.69308,-0.17369,-0.10501
28049,28232,c1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,LOVPHFIHHUFPMJ-UHFFFAOYSA-N,-3.221,398.84243,-55.59801,680.97002,7.43257,-2746.15349,-0.20866,-0.12652,-2746.21448,-0.19356,-0.11414,3854.628449828,-1326.81801,-0.14971,-0.06404
28050,28233,Nc1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,LRXQJNFLSJLWHD-UHFFFAOYSA-N,-3.482,337.28591,-50.92441,592.73545,6.70845,-1441.08975,-0.17325,-0.11657,-1441.14145,-0.17586,-0.11447,2559.16460039,-2746.16773,-0.19247,-0.12736
28051,28234,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,LSNYWIRYNJVAIE-UHFFFAOYSA-N,-3.208,457.43295,-50.99614,756.69681,8.05404,-3992.9924,-0.22241,-0.15568,-3993.04899,-0.19936,-0.13493,5972.084623693,-3369.60173,-0.19812,-0.1389
28052,28235,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,LTBRAZPLEDJAQD-UHFFFAOYSA-N,-3.201,313.63089,-46.97588,556.07344,6.40757,-1152.38279,-0.13331,-0.05176,-1152.43714,-0.14656,-0.06289,2090.282893607,-2746.1536,-0.20867,-0.12652
28053,28236,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,LTONMUQIQDEPBR-UHFFFAOYSA-N,-5.252,354.94722,-47.81245,617.75121,6.91374,-2122.73169,-0.19974,-0.1147,-2122.78537,-0.18666,-0.10383,2887.617020025,-1441.08984,-0.1731,-0.11669
28054,28237,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4,LTPPMPMQVBBROU-UHFFFAOYSA-N,-4.747,430.31078,-53.98609,756.59136,8.05318,-3369.57756,-0.22032,-0.14785,-3369.63602,-0.19984,-0.13521,4901.844596478,-3992.99257,-0.22242,-0.15567
28055,28238,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,LTXHQYRHWMJTFC-UHFFFAOYSA-N,-3.349,398.74793,-55.41077,679.71652,7.42228,-2746.15434,-0.20718,-0.12779,-2746.21492,-0.19119,-0.11799,3817.668196618,-1152.38248,-0.13332,-0.05175
28056,28239,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,LUQSDJVORITWAJ-UHFFFAOYSA-N,-1.029,303.53793,-42.75328,539.41845,6.27088,-1097.08536,-0.14189,-0.05564,-1097.13464,-0.15241,-0.06449,1959.489181548,-2122.73183,-0.19974,-0.1147
28057,28240,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)c(c4)N,LWMYUVRDHMMJGA-UHFFFAOYSA-N,-3.326,291.93632,-50.16801,522.13893,6.12907,-1251.66697,-0.14379,-0.06121,-1251.72203,-0.15517,-0.06815,2106.388988363,-3369.57775,-0.22029,-0.14785
28058,28241,O=C(O)c1c(C(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,LXLWYMPHCCBSSK-UHFFFAOYSA-N,-3.49,302.29436,-44.30052,537.54363,6.2555,-1097.09037,-0.14061,-0.05334,-1097.13886,-0.15095,-0.06219,1953.737687197,-2746.15449,-0.20713,-0.1278
28059,28242,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LZQQRIYNIKLNPW-UHFFFAOYSA-N,-0.882,285.63831,-35.23055,513.00605,6.05412,-986.48738,-0.14581,-0.05945,-986.52646,-0.15581,-0.06728,1680.16274496,-1097.08494,-0.14189,-0.05566
28060,28243,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,MBZPIYVINFMYQD-UHFFFAOYSA-N,-1.066,311.86172,-35.90388,551.33132,6.36865,-1252.70932,-0.16261,-0.1084,-1252.7429,-0.17049,-0.11271,2183.554690564,-1251.667,-0.1438,-0.06124
28061,28244,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,MCCRXEGRKRHZCE-UHFFFAOYSA-N,-3.163,354.88145,-46.75391,617.62856,6.91274,-2122.72986,-0.19834,-0.11565,-2122.78156,-0.18553,-0.10838,2955.107743023,-1097.09002,-0.14058,-0.05331
28062,28245,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,MCNMURJYBRDYMB-UHFFFAOYSA-N,-3.227,298.39493,-51.03365,531.21893,6.20359,-1326.81974,-0.14725,-0.06048,-1326.87769,-0.1568,-0.06744,2255.333884693,-986.48741,-0.1458,-0.05943
28063,28246,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,MEJUNVHQMAXQLU-UHFFFAOYSA-N,-3.556,303.41164,-45.93986,539.5105,6.27164,-1097.08673,-0.14199,-0.05474,-1097.13672,-0.15159,-0.06407,1962.934070147,-1252.70941,-0.16259,-0.10841
28064,28247,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,MGNFLOZHGBRJHC-UHFFFAOYSA-N,-3.535,482.93346,-48.83066,790.6051,8.33232,-4616.39672,-0.22625,-0.16074,-4616.45061,-0.20288,-0.14433,7463.546757215,-2122.73005,-0.19831,-0.11564
28065,28248,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MGYHKGARRXHVPY-UHFFFAOYSA-N,-1.081,383.84652,-41.94484,656.31045,7.23019,-2746.16288,-0.20792,-0.13548,-2746.2092,-0.1917,-0.12142,3925.083683948,-1326.81979,-0.14725,-0.06049
28066,28249,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,MJVAMEOVMFVRTP-UHFFFAOYSA-N,-3.562,287.70643,-24.64658,516.88576,6.08596,-1173.35584,-0.16401,-0.07772,-1173.37972,-0.16471,-0.07848,1787.059113043,-1097.08632,-0.14198,-0.05471
28067,28250,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,MJVFYPQPVYCEHM-UHFFFAOYSA-N,-5.219,398.11729,-59.46291,672.983,7.36702,-2006.30298,-0.17452,-0.14042,-2006.35669,-0.18059,-0.14489,4093.886977002,-4616.39646,-0.22622,-0.16072
28068,28251,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,MJZSWIKOFVNYFP-UHFFFAOYSA-N,-0.92,401.45146,-60.53157,689.32554,7.50114,-2746.14961,-0.21266,-0.12995,-2746.21739,-0.1937,-0.11508,3745.591837843,-2746.16223,-0.20799,-0.13552
28069,28252,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,MKAPYYLDYDVIRW-UHFFFAOYSA-N,-3.329,295.26198,-38.37703,529.01801,6.18553,-1041.78766,-0.13876,-0.05841,-1041.83234,-0.15088,-0.06754,1794.795690344,-1173.35582,-0.16392,-0.07776
28070,28253,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,MMMQCJGWYWIQTL-UHFFFAOYSA-N,-3.365,306.88198,-45.4202,546.89269,6.33222,-1097.08538,-0.13257,-0.05083,-1097.13762,-0.14622,-0.06284,1908.751623231,-2746.14972,-0.21267,-0.12996
28071,28254,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MOTAKIPFWAWLKW-UHFFFAOYSA-N,-1.09,398.89468,-55.28673,681.37024,7.43585,-2746.15371,-0.20439,-0.12875,-2746.2144,-0.18959,-0.11432,3845.008067111,-1041.78778,-0.13877,-0.0584
28072,28255,Nc1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,MQBNOINDABMSQR-UHFFFAOYSA-N,-3.186,311.5346,-22.03825,550.96543,6.36565,-1569.94429,-0.17796,-0.08955,-1569.96289,-0.17234,-0.08471,2409.367171203,-1097.08504,-0.13257,-0.05082
28073,28256,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,MQDRGPIURJIQLD-UHFFFAOYSA-N,-3.511,293.35949,-51.85919,524.83234,6.15118,-1251.6648,-0.1541,-0.06541,-1251.72382,-0.1618,-0.07123,2087.913951004,-2746.15377,-0.20445,-0.12873
28074,28257,c1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,MQOKVDLEPRGDOA-UHFFFAOYSA-N,-3.427,296.64049,-41.2876,531.6824,6.2074,-1041.78345,-0.14216,-0.06077,-1041.82827,-0.15458,-0.07034,1804.72132679,-1569.94409,-0.17795,-0.08955
28075,28258,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,MQPILAWIPKTTKU-UHFFFAOYSA-N,-3.165,289.45335,-46.75897,520.10092,6.11235,-1176.50699,-0.15249,-0.06271,-1176.55914,-0.16315,-0.07148,1951.11409636,-1251.66483,-0.15409,-0.06539
28076,28259,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,MSQAXZFLMIALNN-UHFFFAOYSA-N,-3.188,287.3187,-22.97202,515.18453,6.072,-1173.35451,-0.16841,-0.08014,-1173.37669,-0.16921,-0.08147,1804.753318288,-1041.78346,-0.14215,-0.06076
28077,28260,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,MSUWUBIZXSJONE-UHFFFAOYSA-N,-4.95,314.68209,-52.14542,559.51597,6.43582,-1152.38556,-0.12868,-0.04733,-1152.44243,-0.14314,-0.05962,2078.809059165,-1176.50671,-0.15248,-0.0627
28078,28261,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MULGMNQVDUZUMX-UHFFFAOYSA-N,-1.236,322.7363,-56.08441,569.44167,6.51728,-1207.67671,-0.13666,-0.04828,-1207.73888,-0.14836,-0.05775,2252.68943853,-1173.35444,-0.16834,-0.08012
28079,28262,Fc1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,MUMWUZDTTQPFBW-UHFFFAOYSA-N,-5.183,296.10994,-42.64159,530.70305,6.19936,-1041.78919,-0.13733,-0.05556,-1041.83677,-0.14965,-0.06635,1791.146871871,-1152.3853,-0.12869,-0.04732
28080,28263,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,MVCQEZNBFBZGJC-UHFFFAOYSA-N,-3.186,303.43681,-45.97429,539.96762,6.27539,-1097.09193,-0.13656,-0.05042,-1097.14268,-0.14814,-0.0608,1944.878912612,-1207.6765,-0.13665,-0.04827
28081,28264,Nc1c(N)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,MVNLHEAZHDTSCD-UHFFFAOYSA-N,-3.319,336.16706,-42.50953,580.88188,6.61117,-1441.11379,-0.16616,-0.12672,-1441.15172,-0.1737,-0.13086,2628.964766007,-1041.78923,-0.13733,-0.05557
28082,28265,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,MWGPRVAOMPWOEE-UHFFFAOYSA-N,-3.218,311.37765,-23.12559,550.82789,6.36452,-1569.93994,-0.17811,-0.09099,-1569.9599,-0.17166,-0.08546,2397.348190246,-1097.09105,-0.13662,-0.0505
28083,28266,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,MWLFJMXSFFFPAB-UHFFFAOYSA-N,-4.893,314.22261,-51.766,557.37986,6.41829,-1152.3811,-0.13358,-0.05574,-1152.44298,-0.14927,-0.06652,2092.207861064,-1441.11387,-0.16615,-0.12673
28084,28267,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,MXBCQOLGFSSTGD-UHFFFAOYSA-N,-3.313,306.56816,-23.61335,545.23335,6.31861,-1470.79205,-0.17696,-0.08949,-1470.81513,-0.17131,-0.08479,2229.108443649,-1569.93976,-0.17816,-0.09101
28085,28268,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,MXZZHVUJECYCHT-UHFFFAOYSA-N,-3.562,300.18289,-22.42639,535.13925,6.23577,-1371.64914,-0.17489,-0.0858,-1371.67059,-0.17192,-0.08359,2096.318681147,-1152.38055,-0.13357,-0.05573
28086,28269,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,MZSCCJGJUKELSS-UHFFFAOYSA-N,-3.077,341.39368,-53.93932,600.15084,6.7693,-1441.0796,-0.18026,-0.11661,-1441.13317,-0.18131,-0.12069,2551.503852082,-1470.79133,-0.17685,-0.08946
28087,28270,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,MZZANYJZUUVIGZ-UHFFFAOYSA-N,-5.237,337.62614,-46.56337,591.5774,6.69894,-1441.11102,-0.17193,-0.11681,-1441.15442,-0.17668,-0.11934,2581.515550811,-1371.64892,-0.17493,-0.08585
28088,28271,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,NADKZZPDVPRBHK-UHFFFAOYSA-N,-5.327,319.952,-48.87794,567.81241,6.50391,-1252.69077,-0.176,-0.10308,-1252.73816,-0.17535,-0.10763,2086.45240676,-1441.07969,-0.18035,-0.11663
28089,28272,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,NBRMKGCBZCHJDK-UHFFFAOYSA-N,-3.71,274.8469,-24.37363,498.59536,5.93586,-975.0408,-0.16417,-0.0762,-975.06756,-0.16828,-0.07918,1524.003119712,-1441.11109,-0.17197,-0.11682
28090,28273,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,NCFWLTXOKVUMTE-UHFFFAOYSA-N,-3.171,346.38753,-37.1329,602.37545,6.78756,-2122.73889,-0.19105,-0.10953,-2122.77975,-0.18112,-0.10231,2955.207997136,-1252.69079,-0.17596,-0.10308
28091,28274,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,NCJWGTWARZGEIP-UHFFFAOYSA-N,-1.255,286.27379,-42.19565,513.23389,6.05599,-1176.51573,-0.1485,-0.06187,-1176.56205,-0.15684,-0.068,1959.623310646,-975.04074,-0.16414,-0.07618
28092,28275,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,NCNFQINVTVKXGI-UHFFFAOYSA-N,-3.712,295.04393,-56.33043,528.41777,6.1806,-1251.65991,-0.15175,-0.06321,-1251.72314,-0.16309,-0.07229,2084.157494059,-2122.7391,-0.19109,-0.10952
28093,28276,Nc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,NDKBSWWVSLENHN-UHFFFAOYSA-N,-3.601,274.10954,-31.35853,495.89441,5.91369,-951.03938,-0.15593,-0.06972,-951.07385,-0.1631,-0.07664,1524.864684512,-1176.51546,-0.14848,-0.06186
28094,28277,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,NFTDZTRJBRKVPK-UHFFFAOYSA-N,-3.435,309.91858,-34.07906,546.69827,6.33063,-1252.71908,-0.15913,-0.10873,-1252.74825,-0.16843,-0.11516,2182.951728375,-1251.65992,-0.15176,-0.06323
28095,28278,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,NGLAGMZXFZSYTQ-UHFFFAOYSA-N,-3.856,298.62279,-24.28809,531.38858,6.20498,-1371.648,-0.17219,-0.0862,-1371.66951,-0.16919,-0.0836,2085.625428396,-951.03938,-0.15593,-0.06972
28096,28279,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,NIAIKOADTFTZFM-UHFFFAOYSA-N,-3.202,361.78817,-55.87273,628.95341,7.00568,-1629.52126,-0.1768,-0.12517,-1629.57109,-0.18027,-0.12734,2994.44795049,-1252.71913,-0.15921,-0.10874
28097,28280,c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,NILATWZUNZGYAX-UHFFFAOYSA-N,-3.626,383.48467,-67.52661,661.2112,7.27041,-1817.8905,-0.18091,-0.1252,-1817.95497,-0.18212,-0.12543,3504.473864963,-1371.64757,-0.17223,-0.08621
28098,28281,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,NLGVQOWNRZXOCT-UHFFFAOYSA-N,-3.539,281.46159,-23.95175,507.98326,6.0129,-1074.19559,-0.16866,-0.07958,-1074.22159,-0.17072,-0.08078,1658.770710407,-1629.5213,-0.17676,-0.1252
28099,28282,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(O)c4O,NLHDDOZXEWIWFW-UHFFFAOYSA-N,-3.83,466.30574,-61.76391,773.4529,8.19155,-3992.98055,-0.22769,-0.15953,-3993.04929,-0.20313,-0.13698,5999.392160486,-1817.89063,-0.18095,-0.12519
28100,28283,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,NLYRVZFQQVGQDF-UHFFFAOYSA-N,-3.553,420.45204,-77.63894,717.01231,7.72836,-2194.6636,-0.18363,-0.1414,-2194.73713,-0.18477,-0.14277,4642.038346972,-1074.1956,-0.16864,-0.07957
28101,28284,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,NMMSNURADDGGMT-UHFFFAOYSA-N,-5.307,287.77033,-42.45374,515.83253,6.07732,-1176.51182,-0.15487,-0.06487,-1176.56004,-0.16203,-0.07055,1954.849400182,-3992.98078,-0.22769,-0.15955
28102,28285,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,NMURBKDSEBNHMB-UHFFFAOYSA-N,-3.452,361.20146,-57.35588,628.0226,6.99804,-1629.49357,-0.17847,-0.1383,-1629.54801,-0.18101,-0.1388,3033.83450881,-1176.51152,-0.15486,-0.06487
28103,28286,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,NNPSZRPOMSBRQV-UHFFFAOYSA-N,-3.684,305.77449,-47.01622,545.50305,6.32082,-1097.08509,-0.13064,-0.04996,-1097.13689,-0.14409,-0.06169,1941.276482716,-1629.49393,-0.17856,-0.13834
28104,28287,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,NNTCLGUGJHDSGK-UHFFFAOYSA-N,-3.559,280.695,-23.99908,505.33455,5.99116,-1074.20076,-0.16391,-0.07732,-1074.22409,-0.16646,-0.07995,1660.819710169,-1097.08476,-0.13064,-0.04995
28105,28288,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,NOGHLGMDFPVFDP-UHFFFAOYSA-N,-3.484,362.86908,-59.35436,620.40446,6.93552,-1629.47871,-0.179,-0.1129,-1629.53606,-0.18139,-0.11779,3079.579197086,-1074.20073,-0.16391,-0.07732
28106,28289,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,NONGASQOGPCJIU-UHFFFAOYSA-N,-1.09,305.40322,-22.11848,541.62944,6.28903,-1470.80403,-0.17627,-0.08789,-1470.82283,-0.17227,-0.08447,2253.50205712,-1629.47926,-0.17907,-0.1129
28107,28290,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,NOVLNDKGQDMPHB-UHFFFAOYSA-N,-0.855,286.88851,-23.18391,513.69247,6.05976,-1173.34513,-0.16727,-0.07999,-1173.36681,-0.16826,-0.08141,1815.16785467,-1470.8033,-0.17626,-0.0879
28108,28291,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,NPFWWFMXJVPPMY-UHFFFAOYSA-N,-3.41,395.55912,-64.17876,672.57552,7.36368,-2006.27818,-0.18383,-0.13043,-2006.33793,-0.18383,-0.13084,4041.622191534,-1173.34504,-0.16729,-0.08
28109,28292,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,NSHMGCOBDCBMGT-UHFFFAOYSA-N,-3.558,317.30737,-46.96089,564.46825,6.47646,-1252.67286,-0.17629,-0.0939,-1252.7224,-0.17707,-0.10046,2136.817390809,-1252.67296,-0.1763,-0.09391
28110,28293,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,NSWVOUVCEDIMFX-UHFFFAOYSA-N,-3.453,279.14837,-39.3212,505.22092,5.99023,-1026.19407,-0.16007,-0.0706,-1026.23775,-0.1685,-0.07753,1662.045647257,-1026.19409,-0.16006,-0.07059
28111,28294,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,NVRFQFDGWBRETN-UHFFFAOYSA-N,-3.393,294.43997,-39.66299,526.67161,6.16627,-1041.79105,-0.13859,-0.05101,-1041.8359,-0.14846,-0.06008,1811.195393482,-1041.7911,-0.13861,-0.05103
28112,28295,c1c(O)c(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,NWBUANKBDAXYRH-UHFFFAOYSA-N,-3.072,324.11565,-55.04899,572.75207,6.54445,-1207.68076,-0.12708,-0.04484,-1207.74116,-0.14274,-0.05794,2239.180299292,-1207.68044,-0.12706,-0.04481
28113,28296,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,NWTCOGUXPDNGKZ-UHFFFAOYSA-N,-3.272,294.70616,-53.63649,528.59243,6.18204,-1251.66168,-0.14896,-0.06226,-1251.72134,-0.15912,-0.07081,2071.662175573,-1251.66167,-0.14894,-0.06226
28114,28297,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,NXAQFTZQFPTUIU-UHFFFAOYSA-N,-3.438,311.69088,-33.04823,550.39156,6.36094,-1499.31111,-0.17228,-0.0939,-1499.34584,-0.17428,-0.09646,2142.719613954,-1499.31126,-0.17227,-0.09394
28115,28298,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,NZGVRDCCIXGEER-UHFFFAOYSA-N,-1.018,351.37691,-49.54252,605.42558,6.81259,-1629.4953,-0.17614,-0.13692,-1629.5416,-0.17858,-0.13623,3044.653569363,-3369.56393,-0.20626,-0.1497
28116,28299,Fc1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,OATNBKLUAHVUCN-UHFFFAOYSA-N,-5.286,421.77739,-49.7976,711.25086,7.68108,-3369.56381,-0.20625,-0.14976,-3369.61778,-0.19114,-0.1348,4895.888847845,-1173.34083,-0.16504,-0.07891
28117,28300,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,OATZVZUDUKZCFB-UHFFFAOYSA-N,-3.24,286.74184,-24.27132,513.97865,6.06211,-1173.3409,-0.16497,-0.07889,-1173.36395,-0.16587,-0.08009,1805.165613577,-1262.98088,-0.12784,-0.04153
28118,28301,Oc1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,OEFYWEVPAKKESF-UHFFFAOYSA-N,-3.281,331.4082,-59.09486,583.72104,6.63447,-1262.98085,-0.12786,-0.04155,-1263.04467,-0.14253,-0.05425,2407.99957824,-1101.35131,-0.15409,-0.06667
28119,28302,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,OIJQCIUDUDCZOJ-UHFFFAOYSA-N,-3.234,283.79936,-39.82067,511.30696,6.04018,-1101.35139,-0.15407,-0.06666,-1101.39572,-0.16316,-0.07392,1807.178292465,-1629.52274,-0.1708,-0.13032
28120,28303,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,OJCWUJLZWCOTGR-UHFFFAOYSA-N,-3.442,359.9933,-52.25304,621.68328,6.94601,-1629.52232,-0.1708,-0.13037,-1629.56824,-0.17748,-0.13447,3045.136018624,-1371.6469,-0.1774,-0.08856
28121,28304,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,OJTNVQBDEVVHOB-UHFFFAOYSA-N,-1.081,301.77005,-22.08651,539.9546,6.27528,-1371.64709,-0.17743,-0.08859,-1371.67113,-0.17289,-0.08535,2078.721234362,-1251.66174,-0.14838,-0.05978
28122,28305,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,OKCNPHLZRLCOAD-UHFFFAOYSA-N,-5.132,294.70233,-52.33565,528.58922,6.18201,-1251.66169,-0.14838,-0.05978,-1251.71993,-0.15934,-0.06922,2088.710598968,-2006.29526,-0.178,-0.14062
28123,28306,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,OKJADJWHJXZHIN-UHFFFAOYSA-N,-5.483,405.501,-69.25756,687.92146,7.48962,-2006.29498,-0.178,-0.1406,-2006.3584,-0.18391,-0.14541,4093.298228883,-1152.3869,-0.13445,-0.04706
28124,28307,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,OLJZDERDNJDKBU-UHFFFAOYSA-N,-1.246,313.37798,-52.98478,555.56077,6.40336,-1152.38711,-0.13447,-0.04707,-1152.4456,-0.14701,-0.0582,2095.158756796,-1176.50567,-0.14951,-0.06272
28125,28308,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OLMCGMLOGAGQHW-UHFFFAOYSA-N,-1.077,289.48403,-49.4371,520.39657,6.11478,-1176.50602,-0.14949,-0.06271,-1176.56065,-0.15932,-0.07128,1929.719327574,-1441.10815,-0.17169,-0.13248
28126,28309,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ONXUUJSHSMHCGN-UHFFFAOYSA-N,-1.193,337.67,-46.59836,592.0264,6.70263,-1441.10807,-0.17171,-0.13242,-1441.15176,-0.17642,-0.13279,2571.246495544,-1629.49146,-0.18175,-0.12457
28127,28310,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,OOTSWNZLFUOGSI-UHFFFAOYSA-N,-3.3,363.09621,-61.60563,633.72851,7.04487,-1629.49099,-0.18178,-0.12461,-1629.55276,-0.18167,-0.12173,2969.157957814,-1817.8785,-0.18033,-0.14076
28128,28311,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,OPYDPBMQBMGXHY-UHFFFAOYSA-N,-3.221,384.71678,-67.82811,664.89114,7.30061,-1817.87838,-0.18032,-0.14076,-1817.94502,-0.18148,-0.13894,3493.976595033,-1097.08016,-0.14191,-0.04983
28129,28312,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,ORCDXGDQHOOUED-UHFFFAOYSA-N,-5.35,304.91715,-45.26682,542.62453,6.2972,-1097.08063,-0.14192,-0.04983,-1097.12976,-0.15194,-0.05874,1967.891691668,-1251.66334,-0.15074,-0.06372
28130,28313,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4,ORMMTULTTUWXRP-UHFFFAOYSA-N,-3.706,293.54104,-51.36395,525.2693,6.15477,-1251.66331,-0.15078,-0.06369,-1251.72126,-0.16085,-0.07004,2102.914428018,-1326.82326,-0.14484,-0.06146
28131,28314,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,ORNBEJDSBSSLAF-UHFFFAOYSA-N,-3.42,296.87555,-50.69078,528.97343,6.18516,-1326.82324,-0.14484,-0.06145,-1326.87883,-0.1556,-0.06833,2259.526582602,-1272.49543,-0.16981,-0.08197
28132,28315,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,OSRBYONZUDGUCE-UHFFFAOYSA-N,-5.482,293.418,-23.41147,524.59524,6.14923,-1272.49552,-0.16981,-0.08196,-1272.51793,-0.16871,-0.08149,1948.290470962,-1272.48593,-0.16892,-0.08161
28133,28316,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,OSSBNAZVLUBYRA-UHFFFAOYSA-N,-3.319,292.99369,-22.94343,524.03039,6.1446,-1272.48604,-0.1689,-0.0816,-1272.50731,-0.16826,-0.08162,1962.51509506,-3369.56783,-0.20158,-0.1452
28134,28317,c1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,OSZJSVMTYKZLMT-UHFFFAOYSA-N,-5.499,419.09489,-45.73681,700.88996,7.59605,-3369.56785,-0.20152,-0.14534,-3369.61532,-0.18993,-0.13402,5015.247972462,-1152.3815,-0.13826,-0.05238
28135,28318,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,OTFJFEPNHPQAEC-UHFFFAOYSA-N,-3.215,313.71501,-52.44032,555.29686,6.40119,-1152.38159,-0.13828,-0.05241,-1152.43839,-0.15045,-0.06272,2110.424426512,-1470.78834,-0.17616,-0.08768
28136,28319,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,OTHZRIYUPQZBKW-UHFFFAOYSA-N,-1.869,306.299,-22.40131,544.11741,6.30945,-1470.78905,-0.17616,-0.08769,-1470.81032,-0.17136,-0.08377,2248.831180148,-1207.68596,-0.1382,-0.04525
28137,28320,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,OUEHSDQZYBCXJD-UHFFFAOYSA-N,-3.318,320.36446,-49.92002,567.20784,6.49895,-1207.68619,-0.13821,-0.04525,-1207.74315,-0.148,-0.05462,2232.64289763,-3369.56968,-0.20228,-0.13789
28138,28321,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4O,OUTUIOWLLIMHQR-UHFFFAOYSA-N,-3.854,425.35236,-46.14846,692.42847,7.5266,-3369.56959,-0.20226,-0.13786,-3369.61843,-0.19052,-0.1288,5047.108094507,-3369.58651,-0.21617,-0.1456
28139,28322,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,OVJDPCUSDSLYIL-UHFFFAOYSA-N,-3.639,424.8897,-51.33272,719.8213,7.75141,-3369.58656,-0.21606,-0.13748,-3369.64476,-0.19318,-0.11635,4737.107281708,-1173.35183,-0.16862,-0.08134
28140,28323,Oc1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,OVRIBCRZIPBFRH-UHFFFAOYSA-N,-2.958,289.06602,-23.0354,519.85216,6.11031,-1173.35186,-0.16859,-0.08133,-1173.37703,-0.1682,-0.0815,1785.840648387,-1173.34309,-0.17295,-0.08271
28141,28324,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,OWBWRNCJAHBDLE-UHFFFAOYSA-N,-3.611,287.69696,-23.01999,516.69996,6.08444,-1173.3431,-0.17295,-0.08271,-1173.36781,-0.17339,-0.08232,1806.144959736,-1173.3452,-0.16833,-0.08112
28142,28325,O=C(O)c1c(C(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,OWMLIWZTRIDMMD-UHFFFAOYSA-N,-3.156,288.69413,-22.97825,518.87634,6.1023,-1173.34523,-0.16833,-0.08113,-1173.37049,-0.16799,-0.08126,1790.609488042,-1272.51337,-0.16597,-0.07913
28143,28326,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(c4)O,OWWQNZFOMNZUEJ-UHFFFAOYSA-N,-3.609,292.90114,-24.36719,523.56378,6.14077,-1272.51341,-0.1659,-0.0791,-1272.53461,-0.16564,-0.07896,1934.868840278,-1097.08497,-0.13841,-0.04589
28144,28327,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,OWZDDMPUOOJDPP-UHFFFAOYSA-N,-1.945,304.19887,-43.47159,542.14464,6.29326,-1097.08536,-0.13841,-0.0459,-1097.13239,-0.14795,-0.05624,1960.66093909,-3369.58195,-0.21509,-0.14388
28145,28328,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OWZGPZDCQAXSOS-UHFFFAOYSA-N,-1.023,430.75801,-48.31267,738.39977,7.90388,-3369.58195,-0.21505,-0.14379,-3369.63372,-0.19858,-0.1347,5047.821937928,-1470.79924,-0.17396,-0.08651
28146,28329,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4,OXAGXNPVACYIQS-UHFFFAOYSA-N,-3.121,305.1513,-23.31286,541.32481,6.28653,-1470.79985,-0.17398,-0.08652,-1470.82011,-0.16972,-0.08286,2242.294654478,-3992.99206,-0.22171,-0.15325
28147,28330,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)S(=O)(=O)O,OXJBWODAZWWGTP-UHFFFAOYSA-N,-2.474,456.4325,-45.79653,779.11119,8.23799,-3992.99221,-0.22179,-0.15328,-3993.0413,-0.20264,-0.13823,6120.13973043,-1064.3025,-0.15724,-0.09995
28148,28331,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,OYRGAGHICYVOED-UHFFFAOYSA-N,-3.377,289.10363,-29.87803,516.57848,6.08344,-1064.30246,-0.15725,-0.09996,-1064.32998,-0.16559,-0.1069,1783.416007436,-1569.9362,-0.18088,-0.09233
28149,28332,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,OZCOCFSWEINXRT-UHFFFAOYSA-N,-3.414,312.80873,-22.38892,555.53882,6.40318,-1569.93633,-0.18087,-0.09233,-1569.95765,-0.17377,-0.08643,2396.144682971,-1026.20029,-0.1591,-0.06889
28150,28333,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,OZPXFKBCNLREGL-UHFFFAOYSA-N,-3.169,277.31779,-33.91157,500.14005,5.94853,-1026.20027,-0.15908,-0.06887,-1026.2387,-0.16595,-0.07373,1682.359711288,-1252.68644,-0.17723,-0.09342
28151,28334,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,OZSNOOUQMXTDLP-UHFFFAOYSA-N,-5.329,319.72354,-46.16098,569.25734,6.51577,-1252.68633,-0.17715,-0.09339,-1252.73513,-0.17639,-0.09604,2087.707922982,-3369.5827,-0.20684,-0.13655
28152,28335,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,PAAOWKPYZCLBIG-UHFFFAOYSA-N,-3.188,438.02394,-52.37625,718.93653,7.74415,-3369.58264,-0.20689,-0.13655,-3369.63834,-0.19302,-0.12505,4888.860291133,-1152.37849,-0.13111,-0.05453
28153,28336,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,PCHBNDMAEALNOL-UHFFFAOYSA-N,-3.557,314.18678,-49.48361,556.64221,6.41224,-1152.37897,-0.13112,-0.05453,-1152.43686,-0.1474,-0.06523,2095.869296951,-1629.50607,-0.16687,-0.12743
28154,28337,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,PDGKIZUJJQAJGN-UHFFFAOYSA-N,-3.562,357.45121,-50.87074,617.46325,6.91138,-1629.50563,-0.16686,-0.12743,-1629.55161,-0.17472,-0.13507,3092.103340468,-2746.16063,-0.21066,-0.12797
28155,28338,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,PDKVSVBVZCTBCB-UHFFFAOYSA-N,-3.513,387.06987,-48.15672,663.08093,7.28576,-2746.16046,-0.21066,-0.12797,-2746.21489,-0.19093,-0.11016,3843.061673329,-2746.14832,-0.19088,-0.13509
28156,28339,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4F,PDZUNYZFJRWIKK-UHFFFAOYSA-N,-4.748,376.12983,-37.13935,639.17821,7.08959,-2746.14822,-0.1909,-0.13501,-2746.18511,-0.18064,-0.12974,4045.827323445,-1371.64402,-0.17491,-0.08753
28157,28340,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,PETOZFOLRLNKJZ-UHFFFAOYSA-N,-3.458,300.09649,-23.30455,534.89788,6.23378,-1371.64435,-0.17489,-0.08749,-1371.66719,-0.17132,-0.08454,2085.267126751,-1176.50798,-0.14539,-0.05928
28158,28341,Oc1c(O)c(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,PGJKKPYIEGLVRQ-UHFFFAOYSA-N,-2.653,288.44486,-49.10504,518.51598,6.09934,-1176.50816,-0.14542,-0.05929,-1176.56242,-0.15712,-0.06953,1943.908209344,-2006.25841,-0.18755,-0.12284
28159,28342,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,PGWHBBKFLXCSJJ-UHFFFAOYSA-N,-3.185,408.69715,-80.29254,705.46069,7.63356,-2006.25782,-0.18753,-0.12284,-2006.33623,-0.18676,-0.1232,4043.347313629,-1152.38224,-0.1378,-0.0553
28160,28343,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,PJFDYZVEBSYFBT-UHFFFAOYSA-N,-3.217,313.52752,-47.17007,555.67932,6.40433,-1152.38254,-0.13783,-0.05531,-1152.4366,-0.15087,-0.06663,2090.927688756,-1629.49181,-0.17501,-0.1366
28161,28344,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,PJLDISINQILCIF-UHFFFAOYSA-N,-1.262,361.20505,-56.79771,628.12085,6.99885,-1629.4915,-0.17503,-0.13663,-1629.54646,-0.17758,-0.13687,3033.054510685,-1569.9438,-0.1804,-0.09228
28162,28345,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PJOOZLSZXHTBLO-UHFFFAOYSA-N,-3.18,311.51074,-21.98742,550.80542,6.36433,-1569.944,-0.18033,-0.09224,-1569.96256,-0.17436,-0.08706,2409.672601148,-2383.04966,-0.18383,-0.14623
28163,28346,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,PKVPLVDYKQNCPA-UHFFFAOYSA-N,-4.728,445.333,-90.51881,740.92865,7.92463,-2383.04951,-0.1838,-0.14623,-2383.13676,-0.18576,-0.1479,5268.208075438,-1272.50401,-0.16741,-0.07926
28164,28347,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,PMXBBCVACNLPMZ-UHFFFAOYSA-N,-1.943,292.18125,-22.62468,521.56368,6.12435,-1272.50413,-0.16739,-0.07925,-1272.52348,-0.16769,-0.07973,1959.902168586,-2006.26933,-0.17701,-0.13616
28165,28348,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,PNAOHMMGCOUIAJ-UHFFFAOYSA-N,-1.228,401.09685,-72.67945,689.47212,7.50234,-2006.26901,-0.17693,-0.13621,-2006.33837,-0.18039,-0.14037,4111.420926121,-3369.58274,-0.20949,-0.14042
28166,28349,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PPKRXQWRXJYAAY-UHFFFAOYSA-N,-1.024,438.09208,-60.36701,741.72528,7.93117,-3369.58265,-0.20944,-0.1404,-3369.64794,-0.1946,-0.12698,4882.046924974,-1176.51373,-0.14745,-0.06262
28167,28350,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,PQRDPABUXQYMAN-UHFFFAOYSA-N,-0.865,286.64708,-46.13402,514.58816,6.06711,-1176.51418,-0.14737,-0.0626,-1176.5652,-0.15663,-0.06887,1950.789390164,-3369.57253,-0.20243,-0.13167
28168,28351,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,PRENANBEWGMVCN-UHFFFAOYSA-N,-3.667,450.89552,-67.2712,743.79712,7.94818,-3369.57248,-0.20239,-0.13163,-3369.64401,-0.18878,-0.119,4796.368743475,-1629.49674,-0.17725,-0.12458
28169,28352,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,PSBXVGWECKKORR-UHFFFAOYSA-N,-3.495,361.3499,-57.29422,628.36293,7.00083,-1629.49648,-0.17726,-0.12456,-1629.55118,-0.18002,-0.1266,3019.944560409,-1252.69235,-0.17276,-0.10354
28170,28353,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PSSBFBCMLUKIFT-UHFFFAOYSA-N,-1.199,317.74806,-42.336,563.36121,6.46738,-1252.69228,-0.17276,-0.10356,-1252.73409,-0.17538,-0.10984,2153.931580984,-1152.38299,-0.13107,-0.05427
28171,28354,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,PUGKVOBWKCDCHM-UHFFFAOYSA-N,-3.704,313.82501,-50.28536,555.84025,6.40565,-1152.38336,-0.1311,-0.05429,-1152.44201,-0.14693,-0.0646,2079.550377853,-1629.50094,-0.17418,-0.13186
28172,28355,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,PUPONUIMXQKPNH-UHFFFAOYSA-N,-5.038,360.15116,-52.60397,624.57705,6.96976,-1629.50063,-0.17421,-0.13183,-1629.549,-0.1795,-0.13555,3097.996624274,-1401.9753,-0.14038,-0.05265
28173,28356,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,PVJFJAMFBOPNMD-UHFFFAOYSA-N,-4.729,302.67641,-58.33782,537.97384,6.25903,-1401.97527,-0.14036,-0.05265,-1402.0401,-0.15174,-0.06217,2417.419470193,-1207.68357,-0.13252,-0.04883
28174,28357,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,PXNQLTUPABNJJF-UHFFFAOYSA-N,-3.565,322.48239,-51.08306,569.59334,6.51852,-1207.68371,-0.13251,-0.04886,-1207.74301,-0.1464,-0.06009,2228.690886843,-1173.34894,-0.16599,-0.08023
28175,28358,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,PYBACBYCCZRIDD-UHFFFAOYSA-N,-1.869,287.31943,-24.61488,515.48317,6.07445,-1173.349,-0.16603,-0.08025,-1173.3731,-0.16638,-0.08061,1791.948418845,-1629.52387,-0.16468,-0.1291
28176,28359,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PYGTXAXUXLLUST-UHFFFAOYSA-N,-1.241,358.12282,-48.73687,616.51344,6.90359,-1629.52356,-0.16465,-0.1291,-1629.56554,-0.17464,-0.13638,3096.732705757,-1026.20007,-0.15591,-0.069
28177,28360,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,PYPSIQIRYJEEKV-UHFFFAOYSA-N,-3.312,277.3581,-34.31413,500.82358,5.95414,-1026.20003,-0.15593,-0.06903,-1026.2394,-0.16162,-0.07298,1670.351119122,-1817.85975,-0.18803,-0.11849
28178,28361,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,PZYBVGATEQHRSD-UHFFFAOYSA-N,-3.44,387.02213,-74.83764,669.27511,7.33659,-1817.85962,-0.18807,-0.11849,-1817.93564,-0.18559,-0.11919,3472.459689042,-3369.59056,-0.2148,-0.14266
28179,28362,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,QBANNPXXWROQAK-UHFFFAOYSA-N,-3.47,421.67611,-44.40655,707.00352,7.64622,-3369.59044,-0.2148,-0.14267,-3369.63964,-0.1955,-0.1251,4844.677734908,-1817.90819,-0.16954,-0.13273
28180,28363,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,QGHJODGRILHYFA-UHFFFAOYSA-N,-3.458,381.58071,-57.87477,651.38856,7.1898,-1817.90801,-0.16954,-0.13273,-1817.96008,-0.17793,-0.13937,3584.014518466,-3369.54505,-0.21273,-0.14345
28181,28364,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,QGNXZCNCIGZBQK-UHFFFAOYSA-N,-3.106,410.79971,-44.15745,679.56465,7.42103,-3369.54474,-0.21274,-0.14345,-3369.59309,-0.19455,-0.13674,5271.399397794,-1441.08906,-0.17263,-0.11746
28182,28365,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,QHPBABVQPLPPDJ-UHFFFAOYSA-N,-3.27,338.44131,-50.99885,592.64215,6.70768,-1441.08899,-0.17258,-0.11746,-1441.13851,-0.17519,-0.12128,2554.833204809,-2006.25885,-0.18389,-0.14408
28183,28366,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QHRJQUKPBHUYGO-UHFFFAOYSA-N,-1.117,404.86494,-78.96859,692.77701,7.52946,-2006.25859,-0.18387,-0.14413,-2006.33624,-0.18416,-0.14182,4047.688859768,-1629.50043,-0.17263,-0.13278
28184,28367,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,QIWOKMVNNAWJCC-UHFFFAOYSA-N,-3.436,360.24038,-53.43941,623.02949,6.95706,-1629.49999,-0.17256,-0.13277,-1629.54892,-0.17814,-0.13455,3072.953051037,-1074.19774,-0.16688,-0.0808
28185,28368,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,QJLJGOBXKNUNFM-UHFFFAOYSA-N,-3.621,282.48622,-23.79503,509.57612,6.02597,-1074.19775,-0.16682,-0.08078,-1074.22405,-0.16766,-0.08211,1642.953080301,-1251.6612,-0.14486,-0.06015
28186,28369,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,QLLLZLTWWZRLBM-UHFFFAOYSA-N,-3.294,293.65313,-55.04933,526.80749,6.16739,-1251.66116,-0.14488,-0.06015,-1251.72194,-0.15717,-0.07056,2085.694722593,-3369.58586,-0.20084,-0.13695
28187,28370,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,QLYPJGWOISNUIE-UHFFFAOYSA-N,-1.84,429.7459,-51.4608,721.92211,7.76865,-3369.58578,-0.2008,-0.13696,-3369.64011,-0.18828,-0.12343,4845.265654483,-1251.66586,-0.143,-0.05709
28188,28371,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,QMMSLTRHLLWGLB-UHFFFAOYSA-N,-1.254,292.40966,-51.88377,522.49698,6.13201,-1251.66584,-0.14298,-0.05709,-1251.72325,-0.15496,-0.06544,2116.993539448,-1152.38235,-0.13398,-0.04611
28189,28372,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QMVBDMVYRNZEDZ-UHFFFAOYSA-N,-3.202,314.03991,-51.02133,555.80089,6.40533,-1152.38253,-0.13399,-0.04613,-1152.43848,-0.1464,-0.05751,2110.314718927,-1101.36018,-0.14384,-0.05861
28190,28373,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,QOHPIFIEJBUGIY-UHFFFAOYSA-N,-1.873,282.95813,-41.81925,507.75103,6.011,-1101.36043,-0.1438,-0.0586,-1101.4022,-0.15599,-0.06912,1815.209036564,-1371.6564,-0.17426,-0.08565
28191,28374,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,QOPXCMBOYRZVGR-UHFFFAOYSA-N,-3.488,298.8235,-22.39339,530.97132,6.20156,-1371.65668,-0.1742,-0.08561,-1371.67568,-0.17216,-0.08399,2109.074725583,-1074.1965,-0.16586,-0.07818
28192,28375,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QOYRTYFNTHPYFO-UHFFFAOYSA-N,-1.119,282.05121,-22.87346,508.0334,6.01331,-1074.19654,-0.1659,-0.07819,-1074.22139,-0.16773,-0.08052,1659.616093917,-1097.08514,-0.13734,-0.05386
28193,28376,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,QPJSNZXGIVWSOD-UHFFFAOYSA-N,-3.412,304.5182,-44.24818,543.03111,6.30053,-1097.08523,-0.13735,-0.05388,-1097.13384,-0.1502,-0.06416,1948.966211598,-2746.1639,-0.20033,-0.1219
28194,28377,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)S(=O)(=O)O,QPLKQADGTCPRFN-UHFFFAOYSA-N,-2.588,393.22299,-52.79286,673.92685,7.37477,-2746.1638,-0.20037,-0.12192,-2746.21867,-0.1833,-0.10862,3736.562174028,-1152.38557,-0.12907,-0.0471
28195,28378,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,QQCRRFLLOBOCJG-UHFFFAOYSA-N,-1.236,314.53486,-51.19446,558.78036,6.42978,-1152.38563,-0.12902,-0.04715,-1152.44256,-0.14376,-0.05911,2080.785958277,-931.18574,-0.14493,-0.06214
28196,28379,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QRNVXVFMAZFVOL-UHFFFAOYSA-N,-1.87,278.65584,-30.03668,503.12508,5.97303,-931.18593,-0.14498,-0.06215,-931.21921,-0.15419,-0.07114,1523.927066963,-3992.976,-0.2079,-0.15844
28197,28380,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,QRXUNQSDJOINPB-UHFFFAOYSA-N,-3.443,456.80706,-47.03467,769.96568,8.16294,-3992.97586,-0.20794,-0.1584,-3993.02611,-0.19351,-0.14516,6204.301841215,-2122.73299,-0.18837,-0.10814
28198,28381,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,QSABRLCZWZLULU-UHFFFAOYSA-N,-3.4,358.56929,-45.99907,623.30481,6.95932,-2122.73289,-0.18833,-0.10813,-2122.78314,-0.18191,-0.10054,2879.5579031,-4616.40622,-0.2362,-0.16701
28199,28382,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,QSIAYABGZPJFFM-UHFFFAOYSA-N,-3.423,497.02344,-54.49585,827.17381,8.63243,-4616.40623,-0.23627,-0.16723,-4616.46555,-0.21032,-0.14628,7343.272278607,-1272.5038,-0.16983,-0.08221
28200,28383,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,QTUWZYUYQRGUPE-UHFFFAOYSA-N,-3.494,292.14201,-22.77371,520.68518,6.11714,-1272.50392,-0.16978,-0.08218,-1272.52339,-0.1696,-0.08227,1959.831765488,-1441.0812,-0.17041,-0.11284
28201,28384,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,QUDMAKCPRRUETD-UHFFFAOYSA-N,-3.652,334.73084,-50.86329,584.10787,6.63764,-1441.08116,-0.17046,-0.11286,-1441.13021,-0.17397,-0.11767,2629.261163555,-1371.65102,-0.17299,-0.0851
28202,28385,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QUWYJFXGBMKOKP-UHFFFAOYSA-N,-2.486,300.48037,-23.3479,536.26824,6.24503,-1371.65124,-0.17297,-0.08505,-1371.67388,-0.16959,-0.08249,2080.101443158,-1101.35428,-0.1515,-0.06617
28203,28386,c1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,QVOCHCIAROUFDC-UHFFFAOYSA-N,-3.304,283.11366,-42.89952,510.4144,6.03285,-1101.35459,-0.15149,-0.06617,-1101.40385,-0.15803,-0.07062,1793.157356432,-1470.79456,-0.17882,-0.09008
28204,28387,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,QWAGHZOYHKYNJS-UHFFFAOYSA-N,-3.279,306.6005,-22.54937,545.12008,6.31768,-1470.79529,-0.1788,-0.09006,-1470.81653,-0.17357,-0.08602,2244.59732192,-975.04051,-0.16065,-0.07234
28205,28388,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QWULMKZUICCIPE-UHFFFAOYSA-N,-1.007,275.01897,-22.19686,496.59194,5.91942,-975.04073,-0.16066,-0.07235,-975.06466,-0.16535,-0.07734,1539.59746706,-1207.6803,-0.1296,-0.03625
28206,28389,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QWYDOHLIKPFGOS-UHFFFAOYSA-N,-1.858,323.92327,-54.81626,572.1883,6.53982,-1207.68056,-0.12958,-0.03623,-1207.73977,-0.14279,-0.04876,2250.864424782,-1041.78392,-0.13769,-0.05688
28207,28390,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,QXBXLBGPTYPSDL-UHFFFAOYSA-N,-4.862,296.73572,-41.52905,531.685,6.20742,-1041.78389,-0.13769,-0.05688,-1041.82952,-0.15021,-0.06633,1803.92305934,-1272.49603,-0.17022,-0.08284
28208,28391,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,QYRODWGDTAOFDY-UHFFFAOYSA-N,-3.007,293.55529,-23.51604,524.49728,6.14843,-1272.49611,-0.17015,-0.08281,-1272.51913,-0.16892,-0.0818,1943.787201357,-1371.65032,-0.17495,-0.08726
28209,28392,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QZKSMGPILRVOFK-UHFFFAOYSA-N,-1.944,300.37013,-23.69906,535.62118,6.23972,-1371.6506,-0.17494,-0.08725,-1371.67345,-0.17112,-0.08441,2080.555681965,-1817.8865,-0.17988,-0.13765
28210,28393,c1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,RAMAGEKCZILPFM-UHFFFAOYSA-N,-3.307,384.3002,-63.57052,665.50068,7.30561,-1817.88641,-0.17986,-0.13764,-1817.94561,-0.18335,-0.13934,3561.25803897,-1152.38483,-0.13884,-0.0504
28211,28394,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,RBBLQCKFHILCEM-UHFFFAOYSA-N,-3.084,312.34179,-46.86205,552.81736,6.38085,-1152.38538,-0.13884,-0.05038,-1152.44046,-0.14975,-0.0598,2100.908936575,-1499.31017,-0.17263,-0.09187
28212,28395,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,RBLLDMAVLDTUMU-UHFFFAOYSA-N,-1.868,314.9269,-36.46107,558.26068,6.42552,-1499.31005,-0.17268,-0.0919,-1499.34914,-0.17059,-0.0925,2068.511604561,-986.49021,-0.14102,-0.05897
28213,28396,Fc1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,RBLVAZACMPQHLM-UHFFFAOYSA-N,-5.265,286.09123,-35.45451,514.94818,6.07006,-986.49018,-0.14101,-0.05897,-986.52935,-0.15099,-0.06791,1668.008001696,-1097.08069,-0.13751,-0.05395
28214,28397,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,RDVGVEOTCZZINL-UHFFFAOYSA-N,-3.565,306.28078,-47.00683,547.67669,6.33866,-1097.08121,-0.13752,-0.05395,-1097.134,-0.1506,-0.06559,1924.995664481,-1097.08026,-0.13578,-0.05413
28215,28398,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,RGWKOFSFWWOHLO-UHFFFAOYSA-N,-3.408,306.42118,-47.07252,547.55498,6.33766,-1097.0803,-0.13579,-0.05414,-1097.1329,-0.14933,-0.06582,1928.067822715,-1173.34526,-0.16499,-0.07709
28216,28399,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,RHNYBBYHICCSFL-UHFFFAOYSA-N,-3.56,286.89877,-23.05755,515.02474,6.07069,-1173.34533,-0.16499,-0.0771,-1173.36694,-0.16641,-0.07885,1815.112824325,-1152.3883,-0.134,-0.05112
28217,28400,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,RHXLMFNXHWQGSO-UHFFFAOYSA-N,-5.109,313.05179,-47.65589,555.64706,6.40407,-1152.38845,-0.134,-0.05112,-1152.44383,-0.14675,-0.06159,2069.836042867,-1499.31041,-0.18465,-0.09665
28218,28401,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,RIGKVNCXGYROFB-UHFFFAOYSA-N,-3.456,308.31869,-34.36771,545.59209,6.32155,-1499.3102,-0.18463,-0.09664,-1499.34843,-0.17887,-0.094,2159.944780065,-3993.01162,-0.20753,-0.15637
28219,28402,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(N)c4N,RIVMYMGNEIWAIS-UHFFFAOYSA-N,-3.247,461.08,-43.3188,756.54774,8.05282,-3993.01151,-0.20752,-0.15635,-3993.05547,-0.19358,-0.1418,6130.858498972,-1272.50721,-0.17288,-0.08359
28220,28403,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,RIYZGHAGSALGJV-UHFFFAOYSA-N,-3.193,294.02902,-22.47344,525.35185,6.15544,-1272.5073,-0.17289,-0.08359,-1272.52865,-0.17174,-0.08317,1949.746471644,-2122.73607,-0.18058,-0.10557
28221,28404,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,RKAXUVPTYLWCEX-UHFFFAOYSA-N,-3.323,374.55946,-58.6122,642.08659,7.11346,-1817.88105,-0.17944,-0.13679,-1817.93718,-0.17999,-0.13444,3530.771125115,-1152.38021,-0.13269,-0.05186
28222,28405,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,RKECKNICPRFHSF-UHFFFAOYSA-N,-3.355,360.04536,-40.32328,597.98835,6.75155,-2122.73601,-0.18048,-0.10554,-2122.77879,-0.1802,-0.10447,3003.74379187,-3369.57062,-0.21856,-0.13917
28223,28406,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,RKRZIJDOHNTKGK-UHFFFAOYSA-N,-5.278,314.70874,-51.28778,557.90619,6.42261,-1152.38033,-0.1327,-0.05189,-1152.43649,-0.1481,-0.06278,2096.443873083,-1097.08754,-0.14072,-0.05726
28224,28407,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(c4)N,RKXJMKKEBLRCEA-UHFFFAOYSA-N,-3.306,445.37137,-68.0247,754.03074,8.03216,-3369.5705,-0.21863,-0.13922,-3369.64539,-0.19867,-0.1208,4780.731913363,-1041.78899,-0.13721,-0.05501
28225,28408,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,RLKSWUWRWZGWCR-UHFFFAOYSA-N,-5.442,304.01912,-42.70323,542.20213,6.29373,-1097.0879,-0.14073,-0.05727,-1097.13782,-0.15253,-0.06719,1933.677510359,-1152.38511,-0.13985,-0.05438
28226,28409,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,RMIQOXRMUNHZGE-UHFFFAOYSA-N,-5.278,295.15398,-40.32718,528.01051,6.17726,-1041.78893,-0.13721,-0.055,-1041.83306,-0.14902,-0.06432,1796.424733549,-3992.98424,-0.22116,-0.15198
28227,28410,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,RMSULSBIBVQARS-UHFFFAOYSA-N,-3.457,312.32896,-48.81409,553.08627,6.38305,-1152.3856,-0.13984,-0.05436,-1152.44087,-0.1508,-0.06445,2099.950054037,-1251.66609,-0.15103,-0.06529
28228,28411,c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,RMYWUSQURHWSPQ-UHFFFAOYSA-N,-3.492,461.96232,-59.8812,769.37598,8.1581,-3992.98412,-0.22121,-0.15202,-3993.05031,-0.20055,-0.13009,6016.219240393,-1026.19424,-0.15976,-0.07101
28229,28412,c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,RNANEYDTBDVNKK-UHFFFAOYSA-N,-3.566,293.09661,-48.63798,524.59845,6.14926,-1251.66608,-0.15105,-0.0653,-1251.72188,-0.15779,-0.06987,2075.759597612,-1074.19087,-0.16361,-0.07797
28230,28413,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4,RPLIVABEWYNSKW-UHFFFAOYSA-N,-4.265,279.13556,-38.79116,505.19177,5.98999,-1026.1942,-0.15976,-0.071,-1026.2377,-0.16851,-0.07735,1665.716338031,-1441.10564,-0.17634,-0.11794
28231,28414,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,RPRRFFFCXSLFOG-UHFFFAOYSA-N,-2.621,281.97079,-23.59752,507.95336,6.01266,-1074.1909,-0.16372,-0.07799,-1074.21671,-0.16552,-0.07995,1652.233362145,-3369.58315,-0.21934,-0.13971
28232,28415,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,RPTZLSJQILFJDZ-UHFFFAOYSA-N,-3.565,340.85739,-52.59833,598.27723,6.75393,-1441.1056,-0.17635,-0.11792,-1441.15454,-0.17792,-0.11994,2529.088189617,-1326.81799,-0.14675,-0.06286
28233,28416,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,RRSLYEUSHZQKPO-UHFFFAOYSA-N,-3.553,396.81713,-61.61557,671.9528,7.35856,-2006.29069,-0.17895,-0.14108,-2006.34717,-0.182,-0.14225,4067.507239132,-1262.98404,-0.13293,-0.04563
28234,28417,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)O,RRWUJLBGDZIRQA-UHFFFAOYSA-N,-3.629,430.69606,-55.22176,722.24694,7.77132,-3369.58315,-0.21934,-0.13963,-3369.64331,-0.19773,-0.12297,4851.608295779,-2746.16777,-0.189,-0.1277
28235,28418,O=C(O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,RUZBETFGEIFMBV-UHFFFAOYSA-N,-3.605,297.77619,-57.8454,530.95136,6.2014,-1326.81796,-0.14677,-0.06287,-1326.88188,-0.15906,-0.07073,2262.424020479,-1152.38518,-0.13832,-0.05083
28236,28419,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,RWRCRNLBELHLHL-UHFFFAOYSA-N,-5.494,329.70091,-54.72369,579.53219,6.60009,-1262.98397,-0.13295,-0.04566,-1263.04644,-0.14579,-0.05674,2397.212375532,-1272.50111,-0.17027,-0.08288
28237,28420,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,RXUIXOLNWJIFMS-UHFFFAOYSA-N,-3.085,383.13863,-38.78005,649.62989,7.17537,-2746.16768,-0.18895,-0.12772,-2746.20805,-0.18231,-0.11927,3920.680478376,-1041.78619,-0.14418,-0.05599
28238,28421,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,RYPWQEWNZDOSRQ-UHFFFAOYSA-N,-3.191,311.83816,-48.00451,553.25101,6.3844,-1152.38558,-0.13831,-0.05082,-1152.4374,-0.14985,-0.06106,2111.580207824,-986.489,-0.14934,-0.05456
28239,28422,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,RYXXEZZYRUDXBY-UHFFFAOYSA-N,-4.563,293.92484,-23.68322,526.44912,6.16445,-1272.50119,-0.17026,-0.08288,-1272.52382,-0.1689,-0.08203,1940.709157375,-1207.68367,-0.13589,-0.05041
28240,28423,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,SAKCTBDLFZMPIG-UHFFFAOYSA-N,-1.077,294.48894,-39.79918,525.77604,6.15892,-1041.78612,-0.1442,-0.05601,-1041.83013,-0.15332,-0.06412,1825.269828187,-1251.66245,-0.15036,-0.06511
28241,28424,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,SAZREAUQIWIYDS-UHFFFAOYSA-N,-3.186,284.73234,-32.26664,514.19527,6.06388,-986.48896,-0.14934,-0.05456,-986.52419,-0.15603,-0.06125,1683.490564632,-1101.34911,-0.15346,-0.06751
28242,28425,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,SBIHRKMVJHOSKG-UHFFFAOYSA-N,-3.455,320.90853,-51.04051,565.68216,6.48642,-1207.68389,-0.13593,-0.05044,-1207.74105,-0.1491,-0.0613,2251.083966515,-1817.89375,-0.17554,-0.13408
28243,28426,Oc1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,SBSHJQDSQBGIAD-UHFFFAOYSA-N,-3.559,293.61118,-50.511,524.87929,6.15156,-1251.6624,-0.15036,-0.06515,-1251.71969,-0.16068,-0.0715,2101.913805983,-1152.38998,-0.13988,-0.05254
28244,28427,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,SCELOAVEQAEDFN-UHFFFAOYSA-N,-3.241,284.30943,-45.04432,512.45373,6.04959,-1101.34919,-0.15346,-0.06751,-1101.39924,-0.16302,-0.07502,1793.688541751,-1252.69103,-0.17374,-0.09726
28245,28428,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,SDXYTBODVDSSBT-UHFFFAOYSA-N,-3.312,382.65752,-63.95794,649.69515,7.1759,-1817.89363,-0.17549,-0.13418,-1817.95247,-0.17953,-0.13393,3561.32708692,-1097.08168,-0.13637,-0.05859
28246,28429,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4,SEDSRWVLUWBHRW-UHFFFAOYSA-N,-4.691,311.30099,-45.8192,551.5365,6.37033,-1152.39032,-0.13989,-0.05254,-1152.44331,-0.15076,-0.06197,2090.569024594,-1041.78462,-0.13849,-0.05514
28247,28430,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,SHOIIYNMSSHHES-UHFFFAOYSA-N,-3.2,319.9757,-48.31429,568.0182,6.5056,-1252.69101,-0.17385,-0.09729,-1252.73781,-0.17328,-0.10175,2086.415502328,-1041.78818,-0.14438,-0.06084
28248,28431,Fc1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,SIIPWDKSWVPFTB-UHFFFAOYSA-N,-5.282,304.23932,-45.45081,541.96645,6.2918,-1097.08184,-0.13637,-0.05859,-1097.13539,-0.15004,-0.06768,1959.545493523,-1470.79883,-0.17396,-0.08652
28249,28432,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,SJCAJHJIKINCTG-UHFFFAOYSA-N,-4.992,295.55361,-39.47937,527.96942,6.17692,-1041.78458,-0.13849,-0.05516,-1041.82792,-0.15039,-0.06467,1810.770163559,-3992.98537,-0.21938,-0.15778
28250,28433,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,SJIQUODKWGOHLV-UHFFFAOYSA-N,-3.106,293.9485,-35.57206,525.58896,6.15739,-1041.78813,-0.14437,-0.06084,-1041.82973,-0.15397,-0.06894,1808.155831285,-1176.51272,-0.14383,-0.05728
28251,28434,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,SJKRSOSBQXCRLJ-UHFFFAOYSA-N,-3.584,305.28433,-23.04328,541.80888,6.2905,-1470.79946,-0.17397,-0.08654,-1470.81916,-0.16981,-0.08313,2245.285096827,-1173.34873,-0.1683,-0.08241
28252,28435,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,SJXVTVNNRLUMNJ-UHFFFAOYSA-N,-3.683,459.625,-54.75439,763.85155,8.11276,-3992.98522,-0.21939,-0.15779,-3993.04404,-0.19945,-0.13853,6116.348535865,-1470.80304,-0.17861,-0.09066
28253,28436,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,SKQVQFZXAFERAM-UHFFFAOYSA-N,-3.467,287.22112,-50.54605,515.7731,6.07683,-1176.51273,-0.14383,-0.05729,-1176.56922,-0.15312,-0.06426,1944.528166294,-3992.9844,-0.21793,-0.14926
28254,28437,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4N,SMCYCHKOEPSHQJ-UHFFFAOYSA-N,-3.402,287.30007,-24.53849,515.65344,6.07585,-1173.34878,-0.16833,-0.08239,-1173.37275,-0.16835,-0.08266,1791.83109182,-1441.08529,-0.17607,-0.1126
28255,28438,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,SMNYCFSFVWKCKO-UHFFFAOYSA-N,-3.577,305.38548,-22.30765,541.22683,6.28573,-1470.80369,-0.17864,-0.09067,-1470.82265,-0.17423,-0.08686,2253.459845668,-1207.67546,-0.13255,-0.0495
28256,28439,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,SNBBQSHJQUVGAC-UHFFFAOYSA-N,-3.148,471.37666,-59.10327,801.35895,8.42057,-3992.98428,-0.21788,-0.14924,-3993.04759,-0.20011,-0.13558,6028.822219238,-2122.73344,-0.18806,-0.10874
28257,28440,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,SOISKSDHPXWNSY-UHFFFAOYSA-N,-3.314,340.36698,-49.24639,599.51919,6.76412,-1441.0852,-0.17607,-0.1126,-1441.13282,-0.18029,-0.11913,2611.909453271,-951.04012,-0.15127,-0.06668
28258,28441,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SPFUGOMYCUPXIE-UHFFFAOYSA-N,-1.24,324.7448,-55.32421,576.21666,6.57288,-1207.67623,-0.13256,-0.04953,-1207.73771,-0.14802,-0.06273,2225.190236056,-1041.78819,-0.1391,-0.05312
28259,28442,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,SPVYPWLXFKUVAT-UHFFFAOYSA-N,-4.914,358.28628,-46.35138,621.41806,6.94384,-2122.73333,-0.18807,-0.10873,-2122.78309,-0.18266,-0.10369,2881.882142635,-1251.66502,-0.14123,-0.05629
28260,28443,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4N,SRAVJKKURLOYED-UHFFFAOYSA-N,-3.334,274.22667,-30.91631,495.68261,5.91195,-951.04013,-0.1513,-0.0667,-951.0746,-0.15908,-0.07389,1524.535108903,-1101.35066,-0.15261,-0.063
28261,28444,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,SRWKPRBDWJPHOB-UHFFFAOYSA-N,-3.724,295.63029,-42.96665,529.25195,6.18745,-1041.78814,-0.13911,-0.05311,-1041.83621,-0.15063,-0.06312,1806.795549123,-4616.39337,-0.22026,-0.16563
28262,28445,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,STDHCKZKXWBTJZ-UHFFFAOYSA-N,-3.126,293.94802,-55.34908,526.1411,6.16192,-1251.66506,-0.14127,-0.05629,-1251.72199,-0.15523,-0.06837,2103.645223708,-1817.87879,-0.18447,-0.11933
28263,28446,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,SUBSXFSQCOQPGB-UHFFFAOYSA-N,-5.495,284.29154,-43.22399,511.93654,6.04535,-1101.35088,-0.15263,-0.06302,-1101.39871,-0.16324,-0.07182,1810.864858584,-1176.5073,-0.15794,-0.07039
28264,28447,c1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,SUKXNGXGQDETGZ-UHFFFAOYSA-N,-3.566,492.3256,-52.78296,821.71943,8.58767,-4616.39384,-0.22019,-0.16565,-4616.44932,-0.20206,-0.14834,7552.401754797,-2746.1582,-0.20205,-0.1253
28265,28448,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,SUOAJLKHYFSDIE-UHFFFAOYSA-N,-2.999,388.93183,-69.84988,660.32247,7.26312,-1817.87867,-0.18457,-0.11935,-1817.9461,-0.18426,-0.12074,3511.180609148,-1371.65159,-0.17442,-0.08737
28266,28449,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,SUVGALJDNNHFFR-UHFFFAOYSA-N,-3.296,288.20467,-47.96699,517.82798,6.0937,-1176.50761,-0.15797,-0.07039,-1176.56214,-0.1657,-0.07542,1945.656062243,-1817.87812,-0.17454,-0.13621
28267,28450,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,SWFVKJFZQZIHIZ-UHFFFAOYSA-N,-3.451,398.59671,-49.24304,655.67151,7.22495,-2746.15814,-0.20203,-0.1253,-2746.21113,-0.19119,-0.11933,3951.471608006,-1101.35141,-0.15264,-0.06848
28268,28451,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,SWVRSWFTEQYSEX-UHFFFAOYSA-N,-3.482,298.73251,-23.17244,530.97639,6.2016,-1371.65198,-0.1743,-0.08729,-1371.67214,-0.17162,-0.08497,2097.253360227,-1371.65189,-0.17202,-0.0846
28269,28452,O=C(O)c(c1)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,SXYRFHAMZVHILJ-UHFFFAOYSA-N,-3.353,380.46752,-63.8806,645.01017,7.13745,-1817.87804,-0.17452,-0.13622,-1817.93728,-0.17999,-0.13989,3636.084604025,-1041.78528,-0.13406,-0.05312
28270,28453,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,TZPKQRGVXOACPK-UHFFFAOYSA-N,-3.179,283.19925,-43.22441,510.20668,6.03115,-1101.35174,-0.15264,-0.06847,-1101.40084,-0.16115,-0.07285,1807.305489511,-1173.35382,-0.16598,-0.07842
28271,28454,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,UATFMHLDBFDHHA-UHFFFAOYSA-N,-3.102,298.77263,-23.04808,531.34084,6.20459,-1371.65224,-0.17197,-0.08457,-1371.67231,-0.1697,-0.0826,2097.375343111,-1074.20094,-0.16165,-0.07508
28272,28455,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(c4)O,UCCKKCIAXDDYHN-UHFFFAOYSA-N,-3.454,297.87494,-41.71838,533.03905,6.21853,-1041.78524,-0.13407,-0.05313,-1041.83246,-0.14689,-0.06462,1774.853204612,-1101.3509,-0.15376,-0.06555
28273,28456,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,UCDCWTOXCFQJKB-UHFFFAOYSA-N,-3.302,287.39553,-23.7037,515.68052,6.07607,-1173.35386,-0.16593,-0.0784,-1173.37656,-0.16687,-0.07942,1802.398961276,-1251.66064,-0.15215,-0.06851
28274,28457,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,UCMXLNRKJMMQNM-UHFFFAOYSA-N,-5.307,280.71786,-24.06514,505.39833,5.99169,-1074.20095,-0.16157,-0.07508,-1074.22436,-0.16461,-0.07788,1660.884633969,-1176.50539,-0.1486,-0.06003
28275,28458,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,UDFCAKZMRMPRBP-UHFFFAOYSA-N,-5.124,284.21462,-43.91302,512.46,6.04964,-1101.35127,-0.15374,-0.06555,-1101.39996,-0.16336,-0.07339,1795.376692846,-1272.50653,-0.16808,-0.08167
28276,28459,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,UDXFLMCDPUWSGZ-UHFFFAOYSA-N,-1.112,293.94096,-54.67622,526.24494,6.16277,-1251.66063,-0.15214,-0.06852,-1251.72302,-0.1634,-0.07449,2097.761067928,-1470.78847,-0.17943,-0.09078
28277,28460,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,UHFTUVYJPHKVKG-UHFFFAOYSA-N,-3.334,289.54819,-48.56712,519.66092,6.10874,-1176.50561,-0.14857,-0.06002,-1176.55925,-0.15935,-0.0694,1946.069823247,-1176.5127,-0.14663,-0.05866
28278,28461,c1cc(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,UHKLGRMCMFVVIE-UHFFFAOYSA-N,-5.301,292.51678,-24.07557,522.45304,6.13165,-1272.50662,-0.1681,-0.08163,-1272.52778,-0.16742,-0.08114,1939.558824532,-1097.08535,-0.13164,-0.04947
28279,28462,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,UIGRSHAXSPINJB-UHFFFAOYSA-N,-3.347,307.96238,-21.86963,550.77182,6.36406,-1470.78862,-0.17944,-0.09079,-1470.81268,-0.17314,-0.08574,2227.100529044,-3369.58565,-0.19501,-0.14479
28280,28463,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,UIOGMQKKEVGVBE-UHFFFAOYSA-N,-1.102,373.94813,-53.03626,638.30761,7.08245,-1817.90258,-0.1724,-0.1366,-1817.95075,-0.17743,-0.14061,3555.595517219,-1041.78414,-0.14017,-0.05647
28281,28464,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,ULSJGTPLFBAYJA-UHFFFAOYSA-N,-1.26,287.12214,-47.98032,515.07267,6.07108,-1176.513,-0.14663,-0.05865,-1176.56624,-0.15629,-0.06638,1959.865919435,-1173.34551,-0.16592,-0.07888
28282,28465,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,ULYOTNWFUGIJHE-UHFFFAOYSA-N,-4.868,305.52609,-47.03686,544.9538,6.31631,-1097.08579,-0.13165,-0.04947,-1097.1381,-0.14533,-0.06096,1939.94926187,-2006.28024,-0.18256,-0.13908
28283,28466,c1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,UMNRDTRBAYAJPR-UHFFFAOYSA-N,-5.028,429.4577,-43.85021,725.55865,7.7985,-3369.58564,-0.19504,-0.1447,-3369.6301,-0.18764,-0.13635,5042.194119149,-1152.38533,-0.13122,-0.03824
28284,28467,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,UMSHNDUFYFAPCL-UHFFFAOYSA-N,-5.057,297.77701,-42.09545,533.01235,6.21831,-1041.7841,-0.1402,-0.05649,-1041.83145,-0.15271,-0.06807,1775.218888188,-1041.7892,-0.13275,-0.05199
28285,28468,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,UNEMQYZDBQRVNC-UHFFFAOYSA-N,-5.225,288.73678,-22.98883,518.51745,6.09935,-1173.34552,-0.16591,-0.07887,-1173.37081,-0.16595,-0.07913,1790.038796216,-1272.50934,-0.1709,-0.08284
28286,28469,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,UPTZCUCXYIVDSH-UHFFFAOYSA-N,-3.313,406.66409,-73.37422,697.31755,7.56673,-2006.27993,-0.18248,-0.13916,-2006.34876,-0.18462,-0.13937,4067.446267194,-1152.37636,-0.13532,-0.05181
28287,28470,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,UPWCULMRMLHKMD-UHFFFAOYSA-N,-1.101,314.39818,-50.60536,558.21228,6.42512,-1152.38561,-0.13122,-0.03824,-1152.44119,-0.14348,-0.05005,2092.288786355,-1629.47139,-0.18199,-0.1213
28288,28471,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,UQAJPSXMPMUJDV-UHFFFAOYSA-N,-5.287,296.25629,-42.41101,531.61785,6.20687,-1041.78914,-0.13275,-0.05198,-1041.83702,-0.14529,-0.06252,1790.093805281,-1026.19891,-0.15629,-0.07001
28289,28472,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,UQCSMZNOMVSEPM-UHFFFAOYSA-N,-1.067,294.31004,-23.58306,526.68288,6.16637,-1272.5094,-0.17093,-0.08284,-1272.53208,-0.16944,-0.0821,1934.008646674,-3369.57967,-0.22074,-0.14592
28290,28473,O=C(O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,URFNFKLNYYAGGK-UHFFFAOYSA-N,-4.002,315.75869,-51.23818,561.5677,6.45266,-1152.37647,-0.13534,-0.05183,-1152.43333,-0.14983,-0.06443,2081.728906605,-1097.08415,-0.13868,-0.05658
28291,28474,c1c(F)c(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,USLTXMHVZJFARG-UHFFFAOYSA-N,-5.277,364.22115,-60.5837,630.56538,7.01891,-1629.47085,-0.18199,-0.12126,-1629.5296,-0.18405,-0.12528,3054.491192748,-1272.50518,-0.17537,-0.08633
28292,28475,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,USQVCZRAKAYULW-UHFFFAOYSA-N,-3.783,277.45,-35.32008,501.63392,5.96079,-1026.19885,-0.15629,-0.07001,-1026.23945,-0.16203,-0.07357,1666.181960847,-3992.99668,-0.21187,-0.15266
28293,28476,O=C(O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,UTYNXCPURXCUKV-UHFFFAOYSA-N,-3.568,430.35617,-54.20506,741.79341,7.93173,-3369.57952,-0.22073,-0.14591,-3369.63941,-0.19945,-0.12745,4869.581564943,-975.04467,-0.15862,-0.07144
28294,28477,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UUZDEYBKFHSNLZ-UHFFFAOYSA-N,-1.264,305.30789,-47.46455,543.66427,6.30573,-1097.08436,-0.13868,-0.05658,-1097.13895,-0.15258,-0.06682,1952.272395753,-1101.35973,-0.14796,-0.06171
28295,28478,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(N)c4N,UVDXPTOLAMTLAM-UHFFFAOYSA-N,-3.315,295.61499,-22.28064,529.40394,6.1887,-1272.50523,-0.17535,-0.08634,-1272.52924,-0.17284,-0.085,1932.780500178,-3992.9879,-0.20978,-0.14381
28296,28479,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,UWUJKTJCHQOUJA-UHFFFAOYSA-N,-3.223,450.64534,-44.42909,749.39631,7.99413,-3992.99655,-0.21184,-0.15266,-3993.04391,-0.19462,-0.13689,6067.103653457,-3993.00437,-0.22225,-0.15411
28297,28480,OS(=O)(=O)c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,UXGRBXRVIGOYPT-UHFFFAOYSA-N,-1.874,273.62729,-23.34556,493.64899,5.89526,-975.04485,-0.15862,-0.07145,-975.06714,-0.16398,-0.07669,1541.14386643,-1272.49689,-0.1679,-0.08225
28298,28481,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UYLRNSCOJOSZFC-UHFFFAOYSA-N,-1.653,281.40221,-41.02121,506.14255,5.9978,-1101.36017,-0.14797,-0.06171,-1101.40546,-0.15662,-0.06782,1815.227603147,-1262.98009,-0.13464,-0.04713
28299,28482,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,VAJLRRKMVAWCIW-UHFFFAOYSA-N,-5.491,465.41526,-56.50541,783.06007,8.2704,-3992.98776,-0.20978,-0.14387,-3993.04707,-0.19505,-0.12819,6002.22180692,-1272.49967,-0.16759,-0.08106
28300,28483,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,VBDZKKRYJWMRHR-UHFFFAOYSA-N,-3.639,470.11793,-58.81531,795.34727,8.37124,-3993.00423,-0.22232,-0.1541,-3993.06804,-0.20303,-0.13929,6031.054683338,-1817.88489,-0.17234,-0.13206
28301,28484,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,VERQVPRJEVJKNZ-UHFFFAOYSA-N,-3.103,293.80016,-24.78834,525.75221,6.15873,-1272.49695,-0.16798,-0.08224,-1272.52106,-0.1664,-0.08096,1930.246769484,-1026.19986,-0.14997,-0.06433
28302,28485,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,VHEQEFWFWJBXGZ-UHFFFAOYSA-N,-3.447,330.66512,-57.2906,580.38696,6.6071,-1262.98001,-0.13465,-0.04713,-1263.0449,-0.14786,-0.05874,2408.88030125,-1251.66919,-0.14536,-0.06052
28303,28486,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,VKHLFFBITOBKPX-UHFFFAOYSA-N,-3.243,292.02396,-23.73336,521.12063,6.12072,-1272.49977,-0.16758,-0.08105,-1272.52045,-0.16718,-0.08088,1948.96975578,-1560.11029,-0.19981,-0.14664
28304,28487,Fc1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,VKXJZVFBERTGHL-UHFFFAOYSA-N,-5.266,377.60748,-62.58933,644.12583,7.13019,-1817.88482,-0.17225,-0.13217,-1817.94332,-0.17738,-0.13795,3632.541416215,-1726.03117,-0.16319,-0.1236
28305,28488,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,VLKDJEGJUWUZAF-UHFFFAOYSA-N,-2.828,278.71077,-38.94779,502.60377,5.96875,-1026.19989,-0.14998,-0.06433,-1026.2404,-0.1595,-0.07317,1664.087946018,-1860.74676,-0.19132,-0.14497
28306,28489,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,VMEFKHNJIMXHJT-UHFFFAOYSA-N,-5.137,291.62793,-45.78591,520.79559,6.11805,-1251.66916,-0.14534,-0.06051,-1251.71929,-0.1556,-0.06723,2118.49243375,-1785.58016,-0.1997,-0.14682
28307,28490,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,VMFTZVOUAWZXEN-UHFFFAOYSA-N,-3.193,273.66611,-13.47668,492.68995,5.88739,-1560.11023,-0.19979,-0.14662,-1560.12104,-0.20865,-0.15742,1634.217209829,-1785.59508,-0.19561,-0.14442
28308,28491,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,VMOYJUAKHPVGCK-UHFFFAOYSA-N,-1.199,300.09457,-33.8015,531.45233,6.20551,-1726.03114,-0.16322,-0.1235,-1726.06853,-0.17488,-0.1396,2062.84955314,-1781.33185,-0.17193,-0.12774
28309,28492,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,VMQADCGBFAUKSZ-UHFFFAOYSA-N,-3.556,291.79035,-35.64882,517.77895,6.09329,-1860.74671,-0.1913,-0.14498,-1860.78425,-0.19849,-0.15451,2233.667440577,-4053.77539,-0.24679,-0.19885
28310,28493,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VOBXBWZKPNEORV-UHFFFAOYSA-N,-1.255,288.12292,-33.04722,512.43189,6.04941,-1785.58004,-0.1997,-0.14683,-1785.61275,-0.20434,-0.15528,2066.928892119,-1615.42517,-0.18879,-0.13818
28311,28494,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)cc4C(=O)O,VOHANFHGICNXCI-UHFFFAOYSA-N,-3.254,287.44609,-30.68075,512.92138,6.05343,-1785.59507,-0.19562,-0.14442,-1785.62493,-0.20311,-0.15454,2055.38429097,-2055.8693,-0.21475,-0.16185
28312,28495,O=C(O)c(c1)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,VOPLNARISJYYCP-UHFFFAOYSA-N,-3.685,307.70958,-37.32791,541.8654,6.29097,-1781.33178,-0.17196,-0.1277,-1781.37203,-0.18006,-0.14448,2216.160404824,-3430.37237,-0.24254,-0.19414
28313,28496,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,VPUNOOYOOHHWET-UHFFFAOYSA-N,-3.471,429.68952,-38.24158,735.63078,7.88116,-4053.77544,-0.24678,-0.19891,-4053.8132,-0.23247,-0.18602,5412.820379922,-1726.04675,-0.17417,-0.12108
28314,28497,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,VRTJWOPJQMFHLC-UHFFFAOYSA-N,-3.219,281.06789,-18.92239,501.64221,5.96086,-1615.42563,-0.18877,-0.13815,-1615.44245,-0.19655,-0.14961,1783.337196585,-2155.01377,-0.22003,-0.16603
28315,28498,Oc1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,VSUSXAPFXLDKIV-UHFFFAOYSA-N,-2.959,304.85837,-14.3463,540.04442,6.27602,-2055.86932,-0.21473,-0.16182,-2055.88028,-0.21456,-0.16386,2368.400964783,-1935.9027,-0.18832,-0.14942
28316,28499,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,VSWBPLWZWYTCFA-UHFFFAOYSA-N,-3.533,391.94228,-30.59088,666.23852,7.31167,-3430.37251,-0.24254,-0.19414,-3430.40232,-0.22736,-0.18054,4189.881771506,-1935.90157,-0.18755,-0.14403
28317,28500,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4,VTEHGPGSEVZZLU-UHFFFAOYSA-N,-5.154,298.35967,-32.00509,529.0126,6.18549,-1726.04678,-0.17417,-0.12108,-1726.07943,-0.18665,-0.13689,2071.023847237,-1758.41449,-0.20464,-0.15061
28318,28501,O=C(O)c1ccc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,VVEZLIYGKWSVJH-UHFFFAOYSA-N,-3.008,311.31187,-12.56283,549.12579,6.35055,-2155.01387,-0.22004,-0.166,-2155.02221,-0.21781,-0.16573,2522.706146422,-1710.41892,-0.19046,-0.14446
28319,28502,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,VWPBDOYWOFININ-UHFFFAOYSA-N,-3.779,296.65887,-41.14139,524.7035,6.15012,-1935.9026,-0.18828,-0.14936,-1935.94419,-0.19342,-0.15546,2379.695474155,-5923.98374,-0.26951,-0.22753
28320,28503,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,VXCVVVJTQGARAX-UHFFFAOYSA-N,-3.268,297.50973,-43.88391,527.43314,6.17252,-1935.90151,-0.18757,-0.14409,-1935.94904,-0.19591,-0.15455,2374.953075701,-1836.63573,-0.16512,-0.11884
28321,28504,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,VYGGVSIGBPCGMY-UHFFFAOYSA-N,-1.247,285.16232,-15.28496,508.20347,6.01471,-1758.41444,-0.20466,-0.15065,-1758.42763,-0.2101,-0.15869,1928.854438694,-2806.94704,-0.22037,-0.17001
28322,28505,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,VYHGMVZQZJMJHG-UHFFFAOYSA-N,-3.133,285.14962,-31.36373,510.36927,6.03248,-1710.41884,-0.19046,-0.14444,-1710.45094,-0.20059,-0.15748,1888.452140417,-2690.44546,-0.22506,-0.1716
28323,28506,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,VZFODFNYPHYNPB-UHFFFAOYSA-N,-0.945,529.2875,-46.16449,877.83695,9.04821,-5923.98406,-0.2695,-0.22755,-5924.03174,-0.24595,-0.20416,9299.759164751,-2313.67772,-0.21778,-0.16999
28324,28507,c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,VZRDNJBCTDAXIY-UHFFFAOYSA-N,-3.491,317.20948,-43.59116,557.781,6.42158,-1836.63564,-0.16513,-0.11886,-1836.68262,-0.17668,-0.13655,2364.980910527,-1710.43149,-0.19468,-0.15084
28325,28508,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(c4)C(=O)O,WAPHSEKUMWPYCQ-UHFFFAOYSA-N,-3.282,348.27358,-22.44663,597.72614,6.7494,-2806.94725,-0.22037,-0.16999,-2806.96759,-0.21806,-0.16923,3329.687634962,-1956.71317,-0.21289,-0.15964
28326,28509,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,WARNZSGDTIJMMA-UHFFFAOYSA-N,-3.14,413.90283,-73.02105,702.75774,7.61137,-2690.44511,-0.2251,-0.17162,-2690.51416,-0.2257,-0.17438,4397.744513474,-2125.30053,-0.21748,-0.16558
28327,28510,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4,WCNHHXSSXZRQNY-UHFFFAOYSA-N,-4.739,373.869,-54.85269,648.81183,7.16865,-2313.67741,-0.21786,-0.17003,-2313.72654,-0.21908,-0.17323,3307.748745399,-1710.43353,-0.19564,-0.14872
28328,28511,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,WDQBCBAISGAEQX-UHFFFAOYSA-N,-3.556,281.53205,-23.16717,502.36421,5.96679,-1710.43143,-0.19465,-0.15087,-1710.45279,-0.20057,-0.15803,1934.201873727,-3430.36177,-0.24203,-0.19349
28329,28512,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,WEAJPKSDAHPWNX-UHFFFAOYSA-N,-1.264,298.64894,-13.39754,529.9422,6.19311,-1956.71317,-0.21289,-0.15964,-1956.72316,-0.21408,-0.16295,2212.821215317,-2125.28249,-0.21361,-0.15998
28330,28513,Oc1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4O,WETPYHIOZJSKBP-UHFFFAOYSA-N,-3.411,349.7052,-42.03216,611.49084,6.86237,-2125.30051,-0.21747,-0.16555,-2125.33778,-0.21945,-0.16908,2812.432937216,-4053.7751,-0.25509,-0.20913
28331,28514,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,WFDKJFRAKCFLNC-UHFFFAOYSA-N,-3.395,282.42152,-24.53147,506.37893,5.99974,-1710.43348,-0.19562,-0.14872,-1710.45716,-0.20229,-0.15794,1913.884274078,-1956.72184,-0.2143,-0.15787
28332,28515,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(O)c4O,WFVFWYWLTOIPLO-UHFFFAOYSA-N,-3.826,406.49153,-42.98899,694.65379,7.54487,-3430.36207,-0.24197,-0.19343,-3430.40577,-0.22767,-0.18099,4088.509422767,-2690.46233,-0.22546,-0.17007
28333,28516,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,WGHWJCBGNGVJFK-UHFFFAOYSA-N,-5.284,343.15887,-42.34122,596.64742,6.74055,-2125.28238,-0.21359,-0.15988,-2125.32136,-0.21718,-0.16599,2915.456095707,-2878.82806,-0.22537,-0.1747
28334,28517,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,WGLYGSUAECAELX-UHFFFAOYSA-N,-4.523,441.12858,-48.11042,742.28356,7.93575,-4053.77505,-0.25505,-0.2091,-4053.82455,-0.23498,-0.19029,5281.205228673,-2155.01124,-0.22099,-0.16855
28335,28518,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,WGNRZQZQFXXPCN-UHFFFAOYSA-N,-3.44,299.04042,-13.924,531.09303,6.20256,-1956.72189,-0.2143,-0.15787,-1956.7324,-0.21541,-0.16129,2203.096240136,-1710.43475,-0.19309,-0.15024
28336,28519,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WGQCEBQWFFSMPN-UHFFFAOYSA-N,-1.826,414.05435,-71.16937,703.46008,7.61714,-2690.4619,-0.2255,-0.17012,-2690.52876,-0.22792,-0.17377,4454.558086503,-4053.76633,-0.26176,-0.21728
28337,28520,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,WGYGUTYOBWEIAB-UHFFFAOYSA-N,-3.465,434.53846,-83.5415,731.79707,7.84969,-2878.82763,-0.22534,-0.17464,-2878.90704,-0.22658,-0.17759,5011.220645271,-2502.05919,-0.21959,-0.16903
28338,28521,c1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,WHFYLXTXLPHWBN-UHFFFAOYSA-N,-3.551,312.11511,-11.64122,550.50409,6.36186,-2155.01132,-0.22101,-0.16856,-2155.01826,-0.21801,-0.16715,2505.446995156,-1857.56894,-0.20865,-0.15776
28339,28522,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WHJHCWRXTGONRR-UHFFFAOYSA-N,-1.052,282.00619,-20.98887,503.74508,5.97812,-1710.43474,-0.19307,-0.15029,-1710.45372,-0.19974,-0.15801,1922.957660396,-4677.18647,-0.25124,-0.20107
28340,28523,OS(=O)(=O)c(c1)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,WHKPGNCEMVULPZ-UHFFFAOYSA-N,-2.588,422.88317,-40.10987,708.03175,7.65466,-4053.76634,-0.2618,-0.21733,-4053.80775,-0.23611,-0.19264,5320.152273088,-1615.41185,-0.18422,-0.14153
28341,28524,OS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WIWSRPDNOLZSAE-UHFFFAOYSA-N,-1.028,393.19895,-63.3291,676.79569,7.39831,-2502.05859,-0.21955,-0.16898,-2502.11739,-0.22259,-0.17319,3921.095010982,-2125.2784,-0.21302,-0.16078
28342,28525,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,WLOSUKNVDJWCQL-UHFFFAOYSA-N,-5.139,292.67099,-14.34803,521.11728,6.12069,-1857.56894,-0.20864,-0.15776,-1857.58033,-0.21161,-0.16271,2059.52806365,-1785.58464,-0.19185,-0.13624
28343,28526,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,WMAGYZVJECIXDN-UHFFFAOYSA-N,-3.389,462.32226,-37.48654,782.69309,8.26739,-4677.18638,-0.25108,-0.20094,-4677.22364,-0.23422,-0.18559,6366.15841708,-1710.43799,-0.19804,-0.14492
28344,28527,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,WMAHCRFMEPJNPF-UHFFFAOYSA-N,-5.496,283.79147,-20.79596,508.23606,6.01498,-1615.41228,-0.18423,-0.14151,-1615.43251,-0.19025,-0.15561,1759.616464021,-1670.71436,-0.1808,-0.13855
28345,28528,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,WOWTVXMYDRDJEV-UHFFFAOYSA-N,-3.599,344.99427,-44.3565,602.28457,6.78681,-2125.27824,-0.21305,-0.16082,-2125.31921,-0.21699,-0.16639,2903.813854961,-4677.1867,-0.25615,-0.20788
28346,28529,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,WQRBSCOWVYTPEG-UHFFFAOYSA-N,-5.299,290.04402,-38.11019,517.75891,6.09313,-1785.58462,-0.19179,-0.13617,-1785.62345,-0.20272,-0.15032,2029.401322756,-4053.78262,-0.23953,-0.18957
28347,28530,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4,WRICXVOYUOQBFH-UHFFFAOYSA-N,-4.312,282.31066,-25.12245,504.52392,5.98451,-1710.43797,-0.19803,-0.14494,-1710.46221,-0.2063,-0.15445,1914.229388422,-2011.06153,-0.18724,-0.14013
28348,28531,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4N,WTKRWRCFJKUTBH-UHFFFAOYSA-N,-3.318,292.70215,-27.01407,521.61856,6.1248,-1670.71461,-0.18078,-0.13855,-1670.74319,-0.18914,-0.15439,1905.878641754,-1936.90591,-0.21368,-0.16203
28349,28532,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,WTWPWSNLJXGOHQ-UHFFFAOYSA-N,-3.388,476.59319,-49.65102,812.63585,8.51312,-4677.18674,-0.25616,-0.20789,-4677.23701,-0.2376,-0.19032,6447.695082269,-3430.36809,-0.23656,-0.18552
28350,28533,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,WUQYNYJHZIRRSB-UHFFFAOYSA-N,-5.355,422.68788,-31.47925,707.99623,7.65437,-4053.78267,-0.23953,-0.18956,-4053.81272,-0.22914,-0.17946,5284.309532622,-1781.34344,-0.16845,-0.12339
28351,28534,Fc1c(F)c(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,WUZHCLQOKNVBPL-UHFFFAOYSA-N,-5.496,302.23081,-46.01121,534.16058,6.22773,-2011.06194,-0.18723,-0.14011,-2011.11225,-0.19607,-0.15104,2532.776335456,-5300.58418,-0.27003,-0.2268
28352,28535,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(cc4)C(=O)O,WVIZQPMPKBWYRC-UHFFFAOYSA-N,-3.205,325.78586,-33.20546,575.49754,6.56698,-1936.90585,-0.2136,-0.16195,-1936.93445,-0.21604,-0.1663,2351.644925864,-2313.67488,-0.21946,-0.16821
28353,28536,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,WVLIKDBGCBRRCI-UHFFFAOYSA-N,-3.316,399.23666,-34.47914,680.82134,7.43135,-3430.36834,-0.23662,-0.18561,-3430.4017,-0.22468,-0.17592,4060.278820996,-4677.18223,-0.25883,-0.21052
28354,28537,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)S(=O)(=O)O,WVVWEPQWJWBEIG-UHFFFAOYSA-N,-3.004,306.23475,-36.13179,539.41144,6.27083,-1781.34342,-0.16847,-0.12339,-1781.38046,-0.17785,-0.13925,2221.234753,-2055.86266,-0.21671,-0.16189
28355,28538,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,WVXUBFRNWXOHBY-UHFFFAOYSA-N,-3.437,496.98246,-44.20606,857.98195,8.88527,-5300.58476,-0.27013,-0.22692,-5300.63025,-0.24296,-0.20086,7791.372567197,-3430.35694,-0.24504,-0.19633
28356,28539,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,WZFVMBWFWUFKHH-UHFFFAOYSA-N,-3.145,370.06821,-53.93631,638.76124,7.08617,-2313.67452,-0.21948,-0.16823,-2313.72424,-0.22064,-0.17134,3326.652406853,-1781.31872,-0.16785,-0.13177
28357,28540,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,XAEGCEJRTPWASL-UHFFFAOYSA-N,-3.327,464.95634,-44.34458,764.69704,8.1197,-4677.18223,-0.25884,-0.21053,-4677.22729,-0.23855,-0.19065,6522.105724165,-3430.36227,-0.23736,-0.19066
28358,28541,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,XDKXHAGSFAYAET-UHFFFAOYSA-N,-4.993,305.16095,-13.43053,540.06962,6.27623,-2055.86269,-0.21671,-0.16189,-2055.87241,-0.21586,-0.16326,2356.98626968,-1836.62983,-0.1739,-0.12149
28359,28542,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(c4)N,XEOPPNKCPQHSGJ-UHFFFAOYSA-N,-3.471,395.07061,-38.24505,671.80056,7.35732,-3430.3572,-0.24503,-0.19628,-3430.3962,-0.22863,-0.18141,4163.118656156,-2011.06429,-0.18305,-0.13816
28360,28543,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4S(=O)(=O)O,XGHZIRPHGCCMJZ-UHFFFAOYSA-N,-3.145,311.59276,-42.8108,550.35917,6.36067,-1781.31863,-0.16785,-0.13178,-1781.365,-0.18102,-0.15172,2196.683838809,-1935.90504,-0.19123,-0.14776
28361,28544,OS(=O)(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XHSAJRLDBWUCQW-UHFFFAOYSA-N,-1.081,387.43706,-28.14348,675.92942,7.3912,-3430.36247,-0.23736,-0.19066,-3430.38872,-0.22564,-0.18154,4390.551226198,-1781.33732,-0.15811,-0.12392
28362,28545,Fc1ccc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,XHYNPJUWLCHWIY-UHFFFAOYSA-N,-5.236,318.43164,-45.10235,558.49574,6.42745,-1836.62974,-0.1739,-0.12147,-1836.67906,-0.18619,-0.13984,2354.478208109,-1836.64962,-0.16282,-0.11438
28363,28546,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,XIOUARBDYWRTHT-UHFFFAOYSA-N,-3.231,302.87111,-44.6572,536.48221,6.24679,-2011.06462,-0.18307,-0.13817,-2011.11183,-0.19382,-0.15078,2520.864061349,-2125.3003,-0.21668,-0.16201
28364,28547,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,XJAWJFFSVJUXGN-UHFFFAOYSA-N,-2.387,297.08795,-38.71949,526.25812,6.16288,-1935.905,-0.19124,-0.1478,-1935.94481,-0.1975,-0.15533,2367.738959873,-1781.32908,-0.17177,-0.12936
28365,28548,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,XKDJQUSIBHYBLA-UHFFFAOYSA-N,-3.361,306.49072,-36.22286,538.10424,6.2601,-1781.33727,-0.15814,-0.12386,-1781.37636,-0.16893,-0.13894,2243.881455329,-2125.27633,-0.21228,-0.16182
28366,28549,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XLTDDWRZHAACRH-UHFFFAOYSA-N,-1.266,316.133,-43.67849,554.96936,6.39851,-1836.64959,-0.16282,-0.11438,-1836.69702,-0.17615,-0.13317,2361.398470367,-1936.89618,-0.21173,-0.15843
28367,28550,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,XLYQTHYSYWHHNY-UHFFFAOYSA-N,-3.313,347.55656,-41.08106,606.2589,6.81943,-2125.30021,-0.21672,-0.16205,-2125.33732,-0.2208,-0.16681,2867.792976186,-1935.92392,-0.19386,-0.1441
28368,28551,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,XMGXWCBSNAAGQO-UHFFFAOYSA-N,-3.41,307.08587,-35.08342,540.59018,6.2805,-1781.32899,-0.17185,-0.12927,-1781.36482,-0.17895,-0.14383,2229.206373761,-1935.89753,-0.18904,-0.15274
28369,28552,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,XMLRJFLLNDXZKF-UHFFFAOYSA-N,-3.276,343.96781,-44.2081,597.05576,6.7439,-2125.27623,-0.21233,-0.16188,-2125.31687,-0.21598,-0.168,2920.287393658,-2086.22614,-0.1835,-0.14812
28370,28553,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XMULWQFAWMPDRB-UHFFFAOYSA-N,-1.075,323.81396,-34.16908,570.43646,6.52544,-1936.89607,-0.21172,-0.15839,-1936.9266,-0.21525,-0.16384,2408.359628354,-1857.57003,-0.20896,-0.15772
28371,28554,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)c(O)c4O,XNTGKCIBFSXGMT-UHFFFAOYSA-N,-3.587,295.70252,-37.16469,524.43479,6.14792,-1935.92394,-0.19385,-0.14408,-1935.96143,-0.19953,-0.1521,2369.303882889,-1726.03894,-0.16481,-0.12702
28372,28555,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,XPWJQLZWTNYIBB-UHFFFAOYSA-N,-3.742,297.19863,-43.36387,526.72708,6.16673,-1935.89744,-0.18903,-0.15275,-1935.94202,-0.19393,-0.15907,2374.807749768,-1857.55923,-0.20903,-0.15533
28373,28556,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4,XQNYWAQPJHJUCR-UHFFFAOYSA-N,-4.678,305.29861,-44.66716,537.78249,6.25746,-2086.22613,-0.1835,-0.1481,-2086.27274,-0.18992,-0.15519,2716.873787963,-2155.00821,-0.21928,-0.16614
28374,28557,O=C(O)c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(cc4)C(=O)O,XRFDMMPQGAACQW-UHFFFAOYSA-N,-3.457,292.63899,-13.83621,521.33088,6.12244,-1857.57002,-0.20903,-0.15768,-1857.58088,-0.2122,-0.16278,2061.454758972,-1726.02828,-0.17506,-0.13282
28375,28558,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,XSCPNMXWHCOSRZ-UHFFFAOYSA-N,-3.191,297.49105,-29.93638,524.92508,6.15194,-1726.03895,-0.16481,-0.12699,-1726.06965,-0.17435,-0.14073,2088.307142678,-1956.72581,-0.21293,-0.16039
28376,28559,OS(=O)(=O)c(c1)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XSXQCFIWCKPXKV-UHFFFAOYSA-N,-1.238,292.42389,-13.79778,521.09355,6.1205,-1857.55919,-0.20905,-0.15535,-1857.56974,-0.21197,-0.16054,2059.696884338,-1781.32371,-0.17801,-0.12959
28377,28560,Oc1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,XWHMSAAFJFCPPS-UHFFFAOYSA-N,-2.957,311.62834,-12.99554,550.72175,6.36365,-2155.00825,-0.21924,-0.1661,-2155.01693,-0.21647,-0.16537,2511.065358892,-4053.77641,-0.24741,-0.20072
28378,28561,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)c(N)c4N,XXAWSCOHMYILRC-UHFFFAOYSA-N,-3.327,299.14541,-30.44465,529.2799,6.18768,-1726.02823,-0.17507,-0.13281,-1726.06049,-0.18353,-0.14765,2069.633964431,-1670.7247,-0.18426,-0.12315
28379,28562,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,XXQKILWVPMGEDC-UHFFFAOYSA-N,-1.813,299.51728,-13.83437,532.93323,6.21766,-1956.72583,-0.21294,-0.1604,-1956.73616,-0.21403,-0.16331,2198.569831804,-1860.74442,-0.19219,-0.15163
28380,28563,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,XYCZRDJTPIHCNP-UHFFFAOYSA-N,-3.314,309.51027,-37.56678,545.38574,6.31986,-1781.32362,-0.17799,-0.12953,-1781.3647,-0.18936,-0.14654,2210.032015809,-1836.63285,-0.15643,-0.12101
28381,28564,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,XYQCCQAZRZHKHM-UHFFFAOYSA-N,-5.359,434.10852,-39.84151,749.98697,7.99897,-4053.77646,-0.24747,-0.20076,-4053.81583,-0.23107,-0.18629,5281.90010106,-6547.35598,-0.27443,-0.23271
28382,28565,Nc1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,YBDRTLCERGJWKR-UHFFFAOYSA-N,-3.492,293.73777,-31.41259,525.26084,6.1547,-1670.72476,-0.18421,-0.12306,-1670.76004,-0.2001,-0.1405,1887.127221667,-4053.76271,-0.25177,-0.20175
28383,28566,Nc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,YBRWOPXDJLSATI-UHFFFAOYSA-N,-3.561,292.37684,-36.41272,519.59216,6.10817,-1860.74438,-0.19219,-0.15164,-1860.7813,-0.19763,-0.15896,2212.627596731,-1726.02726,-0.17178,-0.13115
28384,28567,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,YBVXEFLJNJILKE-UHFFFAOYSA-N,-3.358,318.14741,-44.72023,558.96749,6.43132,-1836.63276,-0.15649,-0.12097,-1836.68253,-0.17029,-0.13974,2353.094290036,-2313.67208,-0.21779,-0.16516
28385,28568,Oc1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,YCVJMTHMEZSZOK-UHFFFAOYSA-N,-3.399,553.42196,-49.97921,916.63188,9.36659,-6547.35587,-0.27443,-0.23271,-6547.40976,-0.24876,-0.20773,10841.550223741,-1860.75004,-0.1961,-0.14789
28386,28569,c1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,YEEIVWCMUYZONS-UHFFFAOYSA-N,-3.614,432.84953,-45.09467,719.71749,7.75056,-4053.76271,-0.25179,-0.2018,-4053.80911,-0.2346,-0.18602,5407.504654193,-1758.41418,-0.20573,-0.15294
28387,28570,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4C(=O)O,YEGOVJZSWHVHFA-UHFFFAOYSA-N,-3.164,300.3606,-31.62471,532.3657,6.213,-1726.02719,-0.17176,-0.13114,-1726.06048,-0.18236,-0.14734,2049.853951318,-1860.74924,-0.1961,-0.14713
28388,28571,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(N)c4N,YELAEMWSJMDWKX-UHFFFAOYSA-N,-3.431,368.28017,-53.05003,634.64389,7.05238,-2313.67148,-0.21781,-0.16518,-2313.72082,-0.221,-0.16948,3346.464493033,-1857.57115,-0.21006,-0.1556
28389,28572,c1cc(C(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)C(=O)O,YFJMPPOFWQMZFU-UHFFFAOYSA-N,-3.679,291.76715,-33.22251,517.49221,6.09094,-1860.75,-0.19613,-0.14788,-1860.7827,-0.20074,-0.15577,2221.953274765,-1726.0323,-0.17084,-0.12496
28390,28573,Nc1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4,YFNLSMFHDWRLAJ-UHFFFAOYSA-N,-3.313,285.67511,-13.9459,510.11612,6.03041,-1758.41415,-0.20574,-0.15297,-1758.4254,-0.21115,-0.16053,1928.692564799,-1935.91626,-0.1883,-0.15006
28391,28574,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4N,YHCWMODJAOTILV-UHFFFAOYSA-N,-3.463,291.75593,-33.11846,517.67862,6.09247,-1860.7492,-0.19613,-0.14716,-1860.78293,-0.20174,-0.15508,2221.952453726,-2125.28984,-0.21658,-0.16285
28392,28575,Nc1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4,YHFDCWHFJXUFTM-UHFFFAOYSA-N,-3.392,292.60453,-14.37142,521.78239,6.12615,-1857.57115,-0.21004,-0.15557,-1857.5825,-0.21312,-0.16091,2059.126822586,-1860.7419,-0.18974,-0.13576
28393,28576,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4F,YHOXVFQDNDYRQE-UHFFFAOYSA-N,-5.301,300.27759,-32.95017,532.58303,6.21479,-1726.03226,-0.17084,-0.12494,-1726.06789,-0.18154,-0.14142,2049.832708797,-1785.57407,-0.19131,-0.1471
28394,28577,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YJVPYAIUXACGKO-UHFFFAOYSA-N,-1.03,295.42605,-39.26855,523.14759,6.13735,-1935.91624,-0.18831,-0.15014,-1935.95575,-0.1934,-0.15564,2381.720653534,-2011.0631,-0.18646,-0.14117
28395,28578,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,YLVPFYQLVUQDHP-UHFFFAOYSA-N,-3.495,347.05756,-42.97455,604.99132,6.80903,-2125.28972,-0.21657,-0.16279,-2125.32883,-0.21928,-0.16702,2840.702584145,-4053.77412,-0.25549,-0.20778
28396,28579,c1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(F)c4F,YLZLLZFLQOMSFF-UHFFFAOYSA-N,-5.165,295.18126,-43.60342,525.3818,6.15569,-1860.7419,-0.18973,-0.13572,-1860.78632,-0.20148,-0.15038,2172.759033246,-2125.28775,-0.21401,-0.16065
28397,28580,Fc1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,YMJBKNQXFYFTRL-UHFFFAOYSA-N,-5.19,289.75877,-37.4888,516.85299,6.08569,-1785.57397,-0.1913,-0.14708,-1785.61287,-0.19963,-0.15842,2042.981674997,-1758.41371,-0.20749,-0.15332
28398,28581,OS(=O)(=O)c(c1)cc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,YMMMOJHFHKECPI-UHFFFAOYSA-N,-1.077,301.95105,-42.64338,532.95107,6.21781,-2011.06346,-0.18646,-0.14117,-2011.10881,-0.19396,-0.15123,2540.898893696,-2806.95303,-0.23746,-0.19129
28399,28582,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,YNAMFZZZVGBBAC-UHFFFAOYSA-N,-3.508,436.52569,-46.54677,728.99432,7.82669,-4053.77409,-0.25548,-0.20777,-4053.82184,-0.23622,-0.18916,5390.036367893,-1860.75994,-0.19194,-0.15383
28400,28583,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)c(c4)N,YPPGRQDOPREUHI-UHFFFAOYSA-N,-3.434,344.81774,-42.36964,599.63321,6.76505,-2125.28762,-0.21402,-0.16065,-2125.32636,-0.21896,-0.16647,2890.572233604,-1860.7485,-0.18677,-0.14316
28401,28584,c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4,YRABFJNBLRZTND-UHFFFAOYSA-N,-2.591,286.41921,-13.05068,510.85935,6.03651,-1758.41372,-0.20749,-0.1533,-1758.42353,-0.21233,-0.16017,1913.369155375,-2055.8574,-0.21588,-0.16353
28402,28585,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4,YRHSDSJDACYQEX-UHFFFAOYSA-N,-3.633,352.34456,-28.55549,606.54575,6.82178,-2806.95289,-0.23749,-0.19133,-2806.98098,-0.22482,-0.17987,3311.210482067,-1726.03501,-0.1763,-0.12533
28403,28586,c1ccc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,YSBZRHPRBXSHRX-UHFFFAOYSA-N,-3.418,290.35725,-28.7156,516.46604,6.08252,-1860.75997,-0.19195,-0.15385,-1860.78716,-0.19629,-0.15879,2223.334091985,-3067.21465,-0.22883,-0.17512
28404,28587,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,YSXLYWARGXCADM-UHFFFAOYSA-N,-3.412,292.0988,-29.79656,519.21515,6.10508,-1860.7485,-0.18676,-0.14318,-1860.77927,-0.19541,-0.15402,2234.905401636,-1935.89034,-0.19196,-0.1455
28405,28588,c1ccc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,YTVGFUNDJLENBJ-UHFFFAOYSA-N,-3.712,304.50553,-12.05618,537.46117,6.25482,-2055.85744,-0.21587,-0.16351,-2055.86555,-0.21583,-0.16543,2383.301521277,-4053.76735,-0.25467,-0.20916
28406,28589,OS(=O)(=O)c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YTXRSUMQPRGJKD-UHFFFAOYSA-N,-0.921,299.84202,-33.08991,531.2047,6.20348,-1726.035,-0.17628,-0.1253,-1726.07102,-0.18898,-0.14213,2065.904495783,-1710.41979,-0.20126,-0.15148
28407,28590,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)cc(c4)C(=O)O,YTZQQXCWSKJWGY-UHFFFAOYSA-N,-3.189,454.32371,-92.05277,763.7887,8.11224,-3067.21442,-0.2288,-0.17501,-3067.30221,-0.23015,-0.178,5662.441974214,-2313.67375,-0.21687,-0.16349
28408,28591,Oc1c(O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(c4)O,YUDRXROXHQLOIT-UHFFFAOYSA-N,-3.556,299.03004,-45.91824,530.80462,6.20019,-1935.89023,-0.19195,-0.14549,-1935.93899,-0.19898,-0.15548,2355.502178065,-2502.06915,-0.22126,-0.16714
28409,28592,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YUHMXOXDYJQDQP-UHFFFAOYSA-N,-1.79,430.08075,-41.99682,730.88771,7.84223,-4053.76733,-0.25466,-0.20913,-4053.8112,-0.2348,-0.19023,5429.708831459,-2313.67649,-0.21961,-0.16627
28410,28593,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4F,YUNMUSOCLDIOLU-UHFFFAOYSA-N,-5.336,282.96522,-27.30893,504.49612,5.98428,-1710.41971,-0.2013,-0.15176,-1710.44568,-0.20545,-0.15915,1926.112620053,-2055.86546,-0.2176,-0.16465
28411,28594,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)ccc4,YUPKMTYSHZEHKX-UHFFFAOYSA-N,-3.128,367.92162,-53.47792,635.61873,7.06038,-2313.67348,-0.21686,-0.16342,-2313.72323,-0.2199,-0.16842,3415.451554536,-1956.71596,-0.21145,-0.16199
28412,28595,c1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,YUTUZLGGHQIDAG-UHFFFAOYSA-N,-3.715,391.80763,-62.31987,671.584,7.35554,-2502.0686,-0.22126,-0.16715,-2502.12649,-0.22435,-0.17128,3927.663373273,-1860.76077,-0.19138,-0.14583
28413,28596,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4F,YWJMVIGGZUGWHZ-UHFFFAOYSA-N,-5.321,371.31907,-53.66797,643.14205,7.12212,-2313.67596,-0.2196,-0.16622,-2313.72538,-0.2216,-0.16973,3326.916267853,-4677.17319,-0.26515,-0.2208
28414,28597,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,YWWHHNZDKKRXAL-UHFFFAOYSA-N,-3.23,306.30031,-12.95565,542.63343,6.29727,-2055.8655,-0.21758,-0.16463,-2055.87415,-0.21586,-0.16465,2334.626863708,-1758.42172,-0.20702,-0.15423
28415,28598,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)ccc4F,YXFFWIFISPNRQN-UHFFFAOYSA-N,-4.93,299.22772,-13.85097,531.41589,6.20521,-1956.71598,-0.21145,-0.16197,-1956.72636,-0.21243,-0.1648,2205.499734224,-1710.42785,-0.19537,-0.13672
28416,28599,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4,YYHZODXZQRQUNC-UHFFFAOYSA-N,-4.606,290.20398,-30.54037,515.08755,6.07121,-1860.76079,-0.19136,-0.14582,-1860.79263,-0.19818,-0.15424,2240.656191419,-1781.32863,-0.17694,-0.12339
28417,28600,c1c(O)c(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4,YZOOTRWJKNKMCL-UHFFFAOYSA-N,-3.657,468.60842,-48.34144,788.24928,8.31298,-4677.17296,-0.26509,-0.2207,-4677.22342,-0.23899,-0.19634,6434.897633435,-4053.78341,-0.25261,-0.20299
28418,28601,c1c(O)cc(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)cc(O)c4O,YZRLRNPCLNBSGW-UHFFFAOYSA-N,-3.39,287.5809,-14.28174,516.5257,6.08301,-1758.4217,-0.20702,-0.15424,-1758.43269,-0.21095,-0.16006,1885.995413532,-1785.5802,-0.19451,-0.14408
28419,28602,c1cc(O)c(O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)cc4,ZAQXQTSXZTZHGX-UHFFFAOYSA-N,-3.502,284.93077,-32.54824,510.73807,6.03551,-1710.42781,-0.1953,-0.13664,-1710.461,-0.20744,-0.15023,1888.402591704,-1860.74664,-0.1858,-0.14677
28420,28603,Fc1c(F)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)cc4F,ZCDFQPNAJLNEHC-UHFFFAOYSA-N,-5.364,309.22327,-40.94112,544.62371,6.3136,-1781.3286,-0.17694,-0.12338,-1781.3731,-0.18661,-0.14053,2206.050549691,-1891.9452,-0.15231,-0.1162
28421,28604,c1c(F)c(F)c(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)c(F)c4,ZCIRAMJHTVBPCZ-UHFFFAOYSA-N,-5.335,434.17349,-39.5579,736.60023,7.88911,-4053.78337,-0.25258,-0.20299,-4053.82305,-0.23393,-0.18566,5227.475069558,-1857.56131,-0.20846,-0.15722
28422,28605,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(C(=O)O)c4C(=O)O,ZCVQZIZGTSRDIR-UHFFFAOYSA-N,-3.193,288.71433,-30.85143,513.5835,6.05886,-1785.58011,-0.1945,-0.14404,-1785.61136,-0.20242,-0.15458,2061.103874536,-1659.26216,-0.20222,-0.14865
28423,28606,Oc1cc(O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)ccc4O,ZDDIEGINBIZNSI-UHFFFAOYSA-N,-3.656,292.4294,-37.7839,519.5066,6.10747,-1860.74657,-0.18583,-0.1468,-1860.78455,-0.19355,-0.15501,2213.213985084,-4053.78481,-0.25249,-0.20465
28424,28607,c1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,ZEDJIVGYYNDLJE-UHFFFAOYSA-N,-3.262,324.72313,-47.00288,566.47009,6.49289,-1891.94508,-0.15234,-0.11622,-1891.99611,-0.16592,-0.13403,2544.196972346,-4677.17558,-0.2541,-0.20577
28425,28608,c1ccc(S(=O)(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,ZEMGQFJUCCSQBK-UHFFFAOYSA-N,-1.1,292.23519,-13.44227,520.87822,6.11873,-1857.56131,-0.20844,-0.1572,-1857.57151,-0.21194,-0.16267,2072.159344189,-2313.68485,-0.22068,-0.16571
28426,28609,c1c(N)c(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)N,ZEWQONUKOQQBGR-UHFFFAOYSA-N,-3.234,279.41331,-14.37326,500.45542,5.95112,-1659.26262,-0.20223,-0.14867,-1659.2746,-0.20939,-0.15808,1779.873788064,-4677.18166,-0.26218,-0.21471
28427,28610,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)c(F)cc4,ZHBGTBPUAXWLEM-UHFFFAOYSA-N,-5.057,438.63476,-41.26607,747.94874,7.98225,-4053.78465,-0.25248,-0.20459,-4053.82601,-0.23254,-0.18658,5135.570950679,-5300.57012,-0.26505,-0.22233
28428,28611,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ZIPSMSCAROMNHS-UHFFFAOYSA-N,-3.238,465.26201,-45.00578,766.71774,8.13628,-4677.17552,-0.25415,-0.20581,-4677.22202,-0.23624,-0.18853,6528.48478719,-2313.67514,-0.21874,-0.16759
28429,28612,Nc1cc(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4N,ZJTHIRCWXDWUES-UHFFFAOYSA-N,-3.429,370.19738,-52.58078,639.49402,7.09218,-2313.68435,-0.22071,-0.16573,-2313.73334,-0.22279,-0.16931,3340.54712818,-2155.00353,-0.21709,-0.16549
28430,28613,Nc1cc(N)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(N)cc4,ZKGOXPOCEMKOFZ-UHFFFAOYSA-N,-3.188,461.22522,-39.44833,783.61712,8.27497,-4677.18162,-0.26215,-0.21469,-4677.22191,-0.23786,-0.19216,6384.79632245,-1785.58628,-0.19647,-0.15322
28431,28614,Fc1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,ZMBQTNOQJBZMLQ-UHFFFAOYSA-N,-5.348,499.86841,-49.10455,840.81876,8.74441,-5300.5704,-0.26503,-0.22233,-5300.62144,-0.24156,-0.19997,7874.056362869,-1785.59738,-0.19701,-0.14016
28432,28615,c1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)c(N)cc4,ZMGNDJPGLWPTRO-UHFFFAOYSA-N,-3.484,371.38881,-53.11094,644.48286,7.13313,-2313.67474,-0.21876,-0.16755,-2313.72357,-0.22075,-0.17137,3345.027263459,-1936.89303,-0.20859,-0.15568
28433,28616,c1cc(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(C(=O)O)c(cc4)C(=O)O,ZNIGPQVFBPJCIV-UHFFFAOYSA-N,-3.151,310.56076,-13.42954,546.76156,6.33115,-2155.00356,-0.21708,-0.16545,-2155.01328,-0.21498,-0.16568,2534.206431336,-1956.71891,-0.21279,-0.15992
28434,28617,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4,ZNPCHZGVAGJQOU-UHFFFAOYSA-N,-3.687,286.1823,-30.06388,508.97257,6.02102,-1785.58618,-0.19644,-0.15326,-1785.61522,-0.20024,-0.15882,2085.737623311,-2313.67326,-0.21791,-0.16916
28435,28618,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,ZOYNGBVPEFSUCP-UHFFFAOYSA-N,-1.264,287.85814,-33.768,514.42816,6.06579,-1785.59738,-0.19697,-0.14012,-1785.63185,-0.20645,-0.15099,2049.744859531,-2055.8606,-0.21665,-0.16185
28436,28619,c1c(N)cc(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)ccc4N,ZPGPWKIEVCJWJX-UHFFFAOYSA-N,-3.399,321.62705,-33.33489,565.15963,6.48214,-1936.89291,-0.20864,-0.15575,-1936.9227,-0.21436,-0.16312,2473.404327775,-1785.59402,-0.20003,-0.14759
28437,28620,c1c(F)cc(F)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(F)cc(F)c4,ZPGVARCLXVITMD-UHFFFAOYSA-N,-5.223,299.06554,-14.33619,530.41529,6.197,-1956.71894,-0.21276,-0.15993,-1956.72997,-0.21369,-0.16291,2202.215895186,-2313.67955,-0.21931,-0.16763
28438,28621,OS(=O)(=O)c1c(S(=O)(=O)O)ccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZPSMRBHBCAMAGY-UHFFFAOYSA-N,-1.065,370.00688,-54.28592,638.70263,7.08569,-2313.67282,-0.21803,-0.16925,-2313.72237,-0.21932,-0.17261,3326.01215865,-1956.71783,-0.21331,-0.15951
28439,28622,c1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4F,ZQOZWFHOMXIMAO-UHFFFAOYSA-N,-4.312,305.16162,-13.01535,541.01054,6.28395,-2055.86063,-0.21665,-0.16183,-2055.86958,-0.21596,-0.1633,2362.981418347,-1785.59038,-0.19172,-0.14608
28440,28623,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(O)cc4O,ZSSQODGIRFKGKW-UHFFFAOYSA-N,-3.711,286.50379,-28.45022,509.56386,6.02587,-1785.59397,-0.20003,-0.14757,-1785.62169,-0.20451,-0.15486,2074.429761217,-1935.92047,-0.18934,-0.14137
28441,28624,OS(=O)(=O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZSWHGBSYPKMQNQ-UHFFFAOYSA-N,-1.076,369.1437,-52.37448,637.99963,7.07992,-2313.67913,-0.21933,-0.16766,-2313.72695,-0.22069,-0.17098,3319.660742091,-1860.73578,-0.19012,-0.14265
28442,28625,OS(=O)(=O)c1cc(S(=O)(=O)O)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,ZTBDPDUAJKNTEQ-UHFFFAOYSA-N,-1.09,298.41309,-13.51225,528.75274,6.18335,-1956.71788,-0.21331,-0.15949,-1956.72816,-0.21492,-0.16327,2221.152800355,-1860.74823,-0.19343,-0.14655
28443,28626,c1cc(F)cc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,ZUIQCFLXNHEFAP-UHFFFAOYSA-N,-5.347,287.16506,-32.64502,511.58499,6.04246,-1785.59032,-0.19172,-0.14608,-1785.6228,-0.19946,-0.15472,2066.019259148,-1956.71735,-0.21522,-0.15986
28444,28627,Nc1c(N)c(N)c(N)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(N)cc(N)c4N,ZXGDWWZROVMYPS-UHFFFAOYSA-N,-3.322,295.74105,-39.24128,524.50544,6.1485,-1935.9205,-0.18936,-0.14135,-1935.96257,-0.19744,-0.15103,2382.152492536,-2125.28994,-0.21632,-0.1625
28445,28628,Fc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cc(F)c(F)c4F,ZYWPLRZHSDYRTK-UHFFFAOYSA-N,-5.315,294.77495,-43.83191,523.55661,6.14071,-1860.73571,-0.19011,-0.1426,-1860.78103,-0.19963,-0.15489,2186.70518631,-3430.3473,-0.22695,-0.17871
28446,28629,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)cccc4C(=O)O,ZYXLCVUCYPVAFE-UHFFFAOYSA-N,-3.139,292.57776,-39.42087,520.30335,6.11401,-1860.7482,-0.19344,-0.14656,-1860.78919,-0.1999,-0.15552,2207.846552996,-5923.96902,-0.27082,-0.22672
28447,28630,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)ccc(c4)O,ZZIVOCHCUSFERD-UHFFFAOYSA-N,-3.78,299.15162,-12.6197,530.15172,6.19483,-1956.71744,-0.21516,-0.15981,-1956.72622,-0.21634,-0.1628,2203.973262747,-1860.76723,-0.19868,-0.14357
28448,28631,Oc1cccc(c12)[nH]c(c2O)-c(c3O)[nH]c(c34)c(O)c(O)c(O)c4O,ZZKCNYJAPIQBCN-UHFFFAOYSA-N,-3.434,347.22522,-42.82133,606.52361,6.8216,-2125.28979,-0.21639,-0.16253,-2125.32877,-0.21959,-0.16723,2842.198111616,-1726.02192,-0.17955,-0.1302
28449,28632,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,JOUDBUYBGJYFFP-FOCLMDBBSA-N,-5.331,383.85333,-27.15327,659.42162,7.25572,-3430.34756,-0.22694,-0.1787,-3430.37265,-0.2213,-0.17483,4379.266212523,-2313.67412,-0.21742,-0.16436
28450,28633,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,ADQDWMLGNWRHCO-FOCLMDBBSA-N,-4.379,532.01904,-54.90485,881.68106,9.07976,-5923.96876,-0.27071,-0.22659,-5924.02741,-0.24765,-0.20383,9310.11137462,-1785.57947,-0.19376,-0.14352
28451,28634,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,AEQJFLBHHMXRCO-FOCLMDBBSA-N,-3.862,290.82369,-35.09188,517.25952,6.08903,-1860.76729,-0.1987,-0.14361,-1860.80312,-0.20548,-0.15173,2214.447091781,-2690.44343,-0.22321,-0.16926
28452,28635,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,AHONDGJFZSZQNI-FOCLMDBBSA-N,-4.167,301.50713,-34.02626,534.63769,6.23165,-1726.02186,-0.17954,-0.13022,-1726.05893,-0.19056,-0.1476,2045.713515513,-2155.0121,-0.21874,-0.16372
28453,28636,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,AIIJMZUMQBPNJH-FOCLMDBBSA-N,-4.268,368.90449,-53.18923,638.15831,7.08122,-2313.67359,-0.21749,-0.16444,-2313.72264,-0.22108,-0.16892,3382.832919195,-1891.94246,-0.15428,-0.11914
28454,28637,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,AKENVKYYFJQRAM-FOCLMDBBSA-N,-4.329,289.2155,-35.11099,515.72328,6.07642,-1785.57938,-0.19377,-0.14353,-1785.61522,-0.20116,-0.15442,2048.010804485,-4053.77994,-0.24746,-0.20013
28455,28638,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,ALULRULOHMQLLL-CCEZHUSRSA-N,-1.569,410.71668,-73.34437,694.36287,7.54248,-2690.44312,-0.22323,-0.16927,-2690.51301,-0.22515,-0.17339,4473.53993545,-1781.33386,-0.16759,-0.1228
28456,28639,Nc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,AMNRUPLBWZARBY-FOCLMDBBSA-N,-5.15,310.83721,-13.89178,548.32256,6.34396,-2155.01215,-0.21874,-0.16372,-2155.02234,-0.21654,-0.16401,2525.744851741,-2502.05702,-0.21999,-0.16893
28457,28640,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,AOCPKZKRCKTKCT-FOCLMDBBSA-N,-6.095,324.34378,-47.80773,565.63913,6.48607,-1891.94236,-0.15426,-0.11919,-1891.99451,-0.16812,-0.13752,2529.969966022,-1956.71384,-0.21189,-0.16018
28458,28641,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,AQRRTRWPQYJDDI-FOCLMDBBSA-N,-2.687,434.18325,-40.84017,726.606,7.80709,-4053.77993,-0.24752,-0.20012,-4053.82056,-0.23152,-0.18519,5251.976124146,-2055.86475,-0.21579,-0.16378
28459,28642,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,ASDWMNYWHGOFNZ-FOCLMDBBSA-N,-4.294,309.27355,-38.42295,545.67712,6.32225,-1781.33376,-0.16758,-0.12275,-1781.37504,-0.18036,-0.13979,2209.118237928,-2313.66364,-0.21606,-0.16608
28460,28643,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4F,AUOWBMMKZFSHSF-FOCLMDBBSA-N,-5.922,392.55029,-63.4589,674.454,7.37909,-2502.05659,-0.22002,-0.16892,-2502.11604,-0.22268,-0.17298,3881.14353878,-1836.6376,-0.16708,-0.12
28461,28644,Oc1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,AVIRLMPROFOTRP-FOCLMDBBSA-N,-3.499,299.41665,-14.24114,532.33811,6.21278,-1956.71382,-0.2119,-0.16017,-1956.72458,-0.21239,-0.16272,2192.540629364,-1785.58018,-0.18983,-0.14019
28462,28645,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,AVOCZDLHMDCCAI-FOCLMDBBSA-N,-3.71,304.96315,-13.02882,539.10238,6.26829,-2055.86482,-0.21579,-0.16376,-2055.87407,-0.21552,-0.16537,2370.300024033,-1670.71412,-0.17597,-0.13893
28463,28646,Fc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,AVOQWDHQRDJFGK-FOCLMDBBSA-N,-5.624,368.0102,-55.15525,634.13467,7.0482,-2313.66332,-0.21606,-0.16605,-2313.71465,-0.21846,-0.17052,3389.274248343,-1935.91669,-0.19281,-0.14987
28464,28647,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)O,AVVVHQGGDFLVCV-FOCLMDBBSA-N,-4.528,316.60821,-44.6527,555.46408,6.40257,-1836.63756,-0.16709,-0.12002,-1836.68589,-0.17773,-0.13802,2360.918565482,-1781.33408,-0.17008,-0.1252
28465,28648,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,AYDUVEFMIYKROZ-ZHACJKMWSA-N,-0.981,290.167,-37.57699,517.78151,6.09331,-1785.58014,-0.1898,-0.14017,-1785.61851,-0.20093,-0.15401,2029.34964634,-1935.90498,-0.19218,-0.14696
28466,28649,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,AZIRSPUEHCKMDS-FOCLMDBBSA-N,-4.23,292.63371,-28.06366,521.52579,6.12404,-1670.71455,-0.17598,-0.13892,-1670.74305,-0.18423,-0.1545,1909.656275819,-4677.17302,-0.2586,-0.20859
28467,28650,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,AZNNXIIZYDTSHK-CCEZHUSRSA-N,-2.62,295.02123,-36.06326,522.38366,6.13108,-1935.91664,-0.1928,-0.14987,-1935.95224,-0.19724,-0.15575,2386.868558961,-4677.16766,-0.26768,-0.22357
28468,28651,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,BAHLEQGZWAMBET-FOCLMDBBSA-N,-3.479,307.99842,-37.73933,543.1035,6.30113,-1781.33403,-0.17008,-0.12521,-1781.37434,-0.1802,-0.14146,2211.849738385,-1781.33073,-0.16909,-0.12624
28469,28652,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,BANFSXDDTHUDTH-FOCLMDBBSA-N,-3.827,297.46964,-41.46865,526.9523,6.16858,-1935.90493,-0.19218,-0.14696,-1935.94763,-0.19833,-0.15585,2362.766610541,-1710.42317,-0.19135,-0.14071
28470,28653,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,BAZRKQIOXIUFIK-FOCLMDBBSA-N,-4.613,479.7183,-56.47725,833.44004,8.68386,-4677.17306,-0.25858,-0.20856,-4677.23197,-0.23963,-0.19028,6449.906345678,-1836.63044,-0.1669,-0.12532
28471,28654,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,BBXJXQNOKWHFQY-FOCLMDBBSA-N,-6.257,456.96807,-43.2117,764.74654,8.1201,-4677.1674,-0.26766,-0.2235,-4677.21294,-0.23976,-0.19692,6506.926875454,-2125.30236,-0.21927,-0.16421
28472,28655,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,BDCPBWKICFFIQJ-FOCLMDBBSA-N,-4.084,308.94884,-38.59892,546.01831,6.32505,-1781.33064,-0.16911,-0.12627,-1781.37208,-0.17974,-0.14426,2195.945928852,-1758.41009,-0.20494,-0.15304
28473,28656,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)O,BDKCLSFXAMIMTQ-FOCLMDBBSA-N,-4.551,285.02642,-31.87805,510.4292,6.03298,-1710.42309,-0.19135,-0.1407,-1710.45566,-0.20184,-0.15394,1888.626893772,-1857.5715,-0.21045,-0.16009
28474,28657,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,BGFVAWPPBPFUNF-FOCLMDBBSA-N,-2.943,317.26746,-42.19006,557.26598,6.41735,-1836.63038,-0.16691,-0.12532,-1836.67551,-0.1779,-0.14267,2365.126062361,-4053.76973,-0.25814,-0.21214
28475,28658,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,BGGVXQJCEQVYPO-FOCLMDBBSA-N,-3.611,349.80637,-41.64412,611.65239,6.86369,-2125.30231,-0.21923,-0.1642,-2125.33973,-0.22101,-0.16731,2815.570581037,-2125.29052,-0.21412,-0.16362
28476,28659,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,BGHXSOQYKJMYJU-FOCLMDBBSA-N,-1.591,286.01105,-14.33487,510.767,6.03575,-1758.41004,-0.20493,-0.15302,-1758.42163,-0.20992,-0.16017,1916.087841499,-1785.59138,-0.18966,-0.14255
28477,28660,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,BHLMQCHOAKVFJF-FOCLMDBBSA-N,-6.18,293.16644,-12.51179,521.48731,6.12373,-1857.57152,-0.21043,-0.16011,-1857.58043,-0.21338,-0.16458,2057.880970036,-2155.01629,-0.21934,-0.16347
28478,28661,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,BIIMKEJZSYLELL-FOCLMDBBSA-N,-3.268,429.7029,-43.17822,717.24878,7.7303,-4053.76973,-0.25814,-0.21214,-4053.81452,-0.23596,-0.19085,5359.619884133,-1956.71497,-0.21207,-0.16151
28479,28662,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,BJOQMSIWRYGRLI-FOCLMDBBSA-N,-3.36,347.64746,-43.27694,607.24094,6.82749,-2125.29043,-0.21414,-0.16363,-2125.32901,-0.21797,-0.16878,2875.338744227,-1726.02514,-0.16488,-0.13192
28480,28663,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)c(F)c4,BJUXWLLPYUYDTB-FOCLMDBBSA-N,-5.999,287.1612,-28.55316,512.14596,6.04706,-1785.59136,-0.18965,-0.14256,-1785.62117,-0.19885,-0.15367,2079.093788274,-1857.56704,-0.20914,-0.1557
28481,28664,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(O)c4O,BLLFBPJDJCFGJU-FOCLMDBBSA-N,-4.659,310.49255,-13.46319,547.13891,6.33424,-2155.0164,-0.21936,-0.16349,-2155.02615,-0.21767,-0.16425,2540.083673044,-1836.63511,-0.16819,-0.12336
28482,28665,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,BLRGUZVNTWUPCS-BUHFOSPRSA-N,-1.638,298.49908,-12.99481,529.14089,6.18654,-1956.71501,-0.21205,-0.16149,-1956.7246,-0.21385,-0.16514,2225.183555963,-2502.06511,-0.22192,-0.16802
28483,28666,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,BOSIAQMSSMHQEQ-FOCLMDBBSA-N,-3.542,299.13096,-30.65489,528.31174,6.17973,-1726.02507,-0.16493,-0.13187,-1726.05802,-0.17357,-0.14576,2074.757598152,-1785.59506,-0.19437,-0.14553
28484,28667,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,BOTCUPAGKHSTSB-FOCLMDBBSA-N,-5.925,292.9413,-14.76866,521.97085,6.1277,-1857.56702,-0.20914,-0.15571,-1857.57873,-0.21173,-0.16056,2046.216041462,-1935.89639,-0.19046,-0.13849
28485,28668,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BQGJDUMTTJQDTF-BUHFOSPRSA-N,-1.174,317.2381,-42.00943,557.07678,6.4158,-1836.63503,-0.16819,-0.1234,-1836.68031,-0.17993,-0.14085,2359.884340447,-2011.06488,-0.18789,-0.15586
28486,28669,c1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,BQPYAFGWRBFNRI-FOCLMDBBSA-N,-5.11,391.10587,-62.30152,670.3634,7.34552,-2502.06455,-0.22196,-0.16802,-2502.12255,-0.22436,-0.17156,3891.856900094,-2502.0498,-0.21843,-0.16582
28487,28670,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,BRJQAJKRINSOFJ-FOCLMDBBSA-N,-3.847,287.10576,-26.14631,511.53085,6.04202,-1785.59503,-0.19439,-0.14555,-1785.61993,-0.20078,-0.15489,2067.648202026,-1857.56095,-0.21057,-0.15772
28488,28671,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,BSFYRXKRLQUBPV-FOCLMDBBSA-N,-4.098,299.45524,-45.91555,530.34034,6.19638,-1935.89632,-0.19044,-0.13846,-1935.94435,-0.20041,-0.15103,2341.371524047,-4053.77447,-0.24271,-0.19031
28489,28672,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4,BTIJIEZFGIGFAT-FOCLMDBBSA-N,-4.534,300.0915,-43.44965,529.32393,6.18804,-2011.06533,-0.18787,-0.15581,-2011.10878,-0.19045,-0.15889,2552.361992458,-2690.44228,-0.22215,-0.1726
28490,28673,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,BTZQHZCNRDZNPL-FOCLMDBBSA-N,-4.734,388.08817,-63.99566,665.23584,7.30344,-2502.04939,-0.21843,-0.16573,-2502.10982,-0.22098,-0.17065,3973.274795583,-1860.75367,-0.19879,-0.14267
28491,28674,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,BWHUBFGAAONWBQ-CCEZHUSRSA-N,-1.114,292.91535,-12.47458,521.00808,6.11979,-1857.56096,-0.21064,-0.15775,-1857.56968,-0.21326,-0.16225,2057.114059288,-1935.90184,-0.19248,-0.14825
28492,28675,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BYSVGTIVHKYFSL-BUHFOSPRSA-N,-1.606,437.42335,-43.39986,732.7456,7.85748,-4053.77453,-0.24268,-0.19027,-4053.81876,-0.23062,-0.17887,5214.080712181,-1836.62912,-0.17301,-0.12017
28493,28676,Oc1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,CAIOINYLYQQQSI-FOCLMDBBSA-N,-3.467,416.86972,-73.57397,714.64396,7.70892,-2690.44192,-0.22217,-0.17258,-2690.51149,-0.22431,-0.17617,4440.912812221,-2254.15236,-0.22132,-0.16778
28494,28677,c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,CARZEJFPAYPTSG-FOCLMDBBSA-N,-4.682,292.03682,-36.9324,518.4383,6.0987,-1860.75363,-0.19882,-0.14275,-1860.79138,-0.20434,-0.15144,2212.938867454,-2502.05963,-0.22049,-0.17249
28495,28678,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,CCZAOEDYTMIFDI-FOCLMDBBSA-N,-2.911,296.63298,-40.49515,524.76828,6.15065,-1935.90175,-0.19246,-0.14824,-1935.94362,-0.19792,-0.15539,2379.912979398,-1857.57515,-0.21102,-0.15393
28496,28679,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,CDWBTHTZHCDUAN-FOCLMDBBSA-N,-4.351,319.6306,-45.844,563.00649,6.46447,-1836.629,-0.17297,-0.12009,-1836.67935,-0.18773,-0.13985,2335.013606271,-1836.63776,-0.15402,-0.12232
28497,28680,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,CEMMPAZMXCCVSW-OUKQBFOZSA-N,-0.969,316.96841,-12.96786,557.0181,6.41532,-2254.15238,-0.22128,-0.16769,-2254.16115,-0.21734,-0.16607,2688.819602909,-2254.15395,-0.22268,-0.17005
28498,28681,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,CFAAKPQBSVSFDW-FOCLMDBBSA-N,-3.894,394.10162,-64.94222,675.86063,7.39064,-2502.05902,-0.22057,-0.17243,-2502.11891,-0.22146,-0.17517,3837.731469386,-2183.52587,-0.21302,-0.1591
28499,28682,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,CHMVXXPBHJLIEJ-BUHFOSPRSA-N,-1.112,293.23673,-14.73453,523.38463,6.1393,-1857.57512,-0.211,-0.15391,-1857.58663,-0.2135,-0.15891,2041.499112191,-1956.71852,-0.21458,-0.16025
28500,28683,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,CILFNMVVWGLLAD-FOCLMDBBSA-N,-6.184,315.56971,-41.36329,552.30691,6.37666,-1836.6377,-0.15401,-0.12233,-1836.68367,-0.16594,-0.13881,2392.527005366,-1936.90748,-0.21538,-0.16054
28501,28684,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,CJIIDXCGINDPGN-CCEZHUSRSA-N,-2.726,317.4642,-11.61377,558.70872,6.4292,-2254.15403,-0.2228,-0.17026,-2254.161,-0.2186,-0.16781,2685.775117526,-1857.56478,-0.20798,-0.15785
28502,28685,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,CJPAUFRYMZHHPT-FOCLMDBBSA-N,-4.208,315.94745,-22.81208,553.13564,6.38346,-2183.52583,-0.21303,-0.15912,-2183.54736,-0.21491,-0.16287,2414.980783947,-2502.06539,-0.22445,-0.1702
28503,28686,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,CKCMQWGKQXQOGL-CCEZHUSRSA-N,-2.524,299.81857,-13.44462,532.49339,6.21405,-1956.71857,-0.21461,-0.16024,-1956.72816,-0.21496,-0.1625,2185.746266858,-2690.44606,-0.22302,-0.17243
28504,28687,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4,CKKVOCIGAFHYGV-FOCLMDBBSA-N,-4.215,325.84792,-32.79068,575.65813,6.5683,-1936.90739,-0.21537,-0.16054,-1936.93608,-0.21746,-0.16451,2353.180956167,-2806.94526,-0.23142,-0.1813
28505,28688,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,CLDAVHXAXWNDOP-FOCLMDBBSA-N,-3.65,293.00167,-14.71268,522.44116,6.13156,-1857.56477,-0.20801,-0.15788,-1857.5765,-0.21051,-0.16232,2046.386452556,-1860.72959,-0.19262,-0.14962
28506,28689,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,CLHKXHFZKXBERC-FOCLMDBBSA-N,-3.703,392.84639,-62.49243,674.95191,7.38318,-2502.0648,-0.22442,-0.17016,-2502.12328,-0.22476,-0.17235,3796.560347367,-1836.64622,-0.163,-0.11849
28507,28690,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,CLPNSBJZUTUQKV-FOCLMDBBSA-N,-4.251,414.14741,-73.42279,705.32013,7.6324,-2690.44555,-0.2229,-0.17228,-2690.51411,-0.22421,-0.17548,4442.119143631,-1670.71321,-0.17747,-0.13668
28508,28691,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,CMAUYHNDRNULOB-FOCLMDBBSA-N,-4.201,355.11778,-29.59945,611.41585,6.86175,-2806.9452,-0.23148,-0.18124,-2806.97377,-0.22264,-0.17471,3335.218673009,-1758.42078,-0.20789,-0.15373
28509,28692,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,CMGKPWDGHVTYNL-FOCLMDBBSA-N,-4.039,294.33884,-43.59895,523.77642,6.14251,-1860.7295,-0.19262,-0.14962,-1860.77532,-0.19898,-0.15929,2200.693064242,-2055.86584,-0.21539,-0.16416
28510,28693,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,CMKAGEHNKIUYRC-FOCLMDBBSA-N,-4.292,315.79851,-40.7963,552.97051,6.3821,-1836.64614,-0.163,-0.11849,-1836.68917,-0.17505,-0.13522,2378.945396706,-1891.94305,-0.1627,-0.12093
28511,28694,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,CNJDHNWVYSOECJ-FOCLMDBBSA-N,-3.614,293.91218,-28.29549,523.89004,6.14345,-1670.71377,-0.17748,-0.13674,-1670.74353,-0.18787,-0.15389,1887.286475401,-2313.68681,-0.22254,-0.16803
28512,28695,O=C(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,CNQXBQQJERLVEN-FOCLMDBBSA-N,-4.513,286.84605,-13.46818,512.70674,6.05167,-1758.42077,-0.20788,-0.1537,-1758.43104,-0.21257,-0.16028,1904.254014257,-2690.44329,-0.22295,-0.16994
28513,28696,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,CNSITTXFRXQDFC-FOCLMDBBSA-N,-3.799,305.61275,-13.86133,541.27821,6.28615,-2055.86588,-0.21539,-0.16417,-2055.87591,-0.2144,-0.16499,2350.791932257,-1891.95267,-0.16178,-0.11055
28514,28697,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,CPAOUHMBSIVDGQ-FOCLMDBBSA-N,-3.621,323.78702,-44.92848,565.12489,6.48185,-1891.94299,-0.16271,-0.12095,-1891.99023,-0.1744,-0.13779,2537.892785578,-5300.57828,-0.265,-0.21699
28515,28698,Oc1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,CPXCJLZFCVEDII-FOCLMDBBSA-N,-3.329,373.39699,-52.31621,647.60222,7.15872,-2313.68643,-0.2226,-0.16812,-2313.73446,-0.22338,-0.17032,3271.461399517,-1781.34633,-0.16568,-0.11948
28516,28699,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,CSBARSKDDAUBIH-FOCLMDBBSA-N,-5.905,411.54437,-72.60941,697.93883,7.57183,-2690.44273,-0.22292,-0.16991,-2690.51158,-0.22526,-0.1738,4461.139016227,-1726.02684,-0.17961,-0.12307
28517,28700,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,CTWFIUQNMRXJNC-FOCLMDBBSA-N,-4.409,324.89073,-46.3384,567.53617,6.50164,-1891.95253,-0.16175,-0.11056,-1892.00157,-0.1745,-0.12848,2544.854978926,-1785.60028,-0.19645,-0.15394
28518,28701,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,CVANCWAIWIQWOL-FOCLMDBBSA-N,-5.949,500.58124,-50.09515,821.21316,8.58351,-5300.57863,-0.26502,-0.21697,-5300.63118,-0.24232,-0.19465,7767.10908923,-5300.57054,-0.25161,-0.20328
28519,28702,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,CWUQSXMYUDJCIB-FOCLMDBBSA-N,-6.049,307.53756,-37.24457,542.24838,6.29411,-1781.34632,-0.16568,-0.11945,-1781.38589,-0.17838,-0.13675,2212.158937104,-2313.69701,-0.22317,-0.16784
28520,28703,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,CXIPRLRQOXFXTA-FOCLMDBBSA-N,-4.372,301.48839,-36.27442,534.90787,6.23387,-1726.0268,-0.17958,-0.12311,-1726.06671,-0.19039,-0.1404,2044.973340442,-2502.06329,-0.22252,-0.16782
28521,28704,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,CYHOSGCKQQCBOH-FOCLMDBBSA-N,-6.208,284.57325,-25.34901,506.03188,5.99689,-1785.60026,-0.19641,-0.15394,-1785.62396,-0.19995,-0.15841,2092.573225132,-1635.26472,-0.20034,-0.14927
28522,28705,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,CYSONOGKRLWTQF-FOCLMDBBSA-N,-4.353,494.25555,-41.05126,839.59486,8.73437,-5300.57099,-0.25167,-0.20336,-5300.61259,-0.23546,-0.18877,7783.958473109,-1781.32795,-0.16263,-0.12938
28523,28706,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,DAUDLZSHSBWUPA-CCEZHUSRSA-N,-1.565,373.73715,-50.52468,647.75427,7.15997,-2313.69669,-0.22315,-0.16785,-2313.74283,-0.2249,-0.17016,3300.985455587,-5300.56601,-0.26479,-0.216
28524,28707,c1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,DAZWLTYHABTQPP-FOCLMDBBSA-N,-4.59,389.65684,-62.84495,665.30896,7.30404,-2502.0626,-0.22252,-0.16782,-2502.12209,-0.2241,-0.17135,3870.679067192,-4053.7627,-0.2388,-0.18915
28525,28708,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,DCYKOBTVXNLCGM-FOCLMDBBSA-N,-3.974,278.30202,-20.45803,497.51068,5.92696,-1635.2651,-0.20037,-0.1493,-1635.2835,-0.20671,-0.15839,1778.678119158,-2155.01104,-0.21873,-0.1682
28526,28709,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,DDKIVWXVHWZKPL-FOCLMDBBSA-N,-4.209,308.06249,-37.11133,541.94158,6.29159,-1781.32788,-0.16275,-0.12928,-1781.36912,-0.17285,-0.14492,2228.212110707,-1836.63311,-0.16429,-0.12388
28527,28710,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DDMVYNLJMGJMGH-BQYQJAHWSA-N,-0.847,500.33321,-50.50813,813.9926,8.52425,-5300.56661,-0.26481,-0.21605,-5300.61971,-0.24153,-0.19439,7785.066949829,-1726.03378,-0.17698,-0.12575
28528,28711,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,DDONBNACPMCUQO-CCEZHUSRSA-N,-1.569,430.70831,-39.25432,731.27875,7.84544,-4053.76264,-0.23877,-0.18917,-4053.80175,-0.22814,-0.1796,5262.133987641,-1785.59358,-0.19006,-0.14557
28529,28712,Nc1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,DHIMFEYLUUGHHA-FOCLMDBBSA-N,-4.321,311.46442,-12.02668,549.26993,6.35173,-2155.01111,-0.21871,-0.16814,-2155.0188,-0.21648,-0.16764,2526.490866837,-2055.86718,-0.2158,-0.15993
28530,28713,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(cc4)C(=O)O,DJSDNZBRXYKJKT-FOCLMDBBSA-N,-3.886,317.76595,-45.80504,558.73626,6.42942,-1836.63301,-0.16426,-0.12385,-1836.68264,-0.17818,-0.14336,2356.063267706,-1860.74119,-0.19323,-0.15219
28531,28714,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,DKONYUOQMQZOMK-FOCLMDBBSA-N,-3.941,300.05425,-33.36099,531.57977,6.20655,-1726.03374,-0.1769,-0.12562,-1726.0681,-0.18836,-0.14184,2051.302822848,-1781.32782,-0.1754,-0.12137
28532,28715,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,DLCZCCBSIPXRKG-FOCLMDBBSA-N,-5.578,287.65015,-30.61559,513.03902,6.05439,-1785.59356,-0.19002,-0.14555,-1785.62377,-0.19857,-0.15479,2054.356304586,-2055.86788,-0.2166,-0.16212
28533,28716,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,DLIPSKYCLLJXGB-FOCLMDBBSA-N,-3.941,305.05148,-14.74185,539.98843,6.27556,-2055.86716,-0.21579,-0.15994,-2055.87848,-0.21491,-0.16172,2354.713740488,-1857.57258,-0.20988,-0.16058
28534,28717,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,DLSONXXWENHQQQ-FOCLMDBBSA-N,-5.932,291.94113,-38.24856,518.54777,6.0996,-1860.74111,-0.19321,-0.15221,-1860.78013,-0.19783,-0.15893,2224.512895277,-1758.41779,-0.20678,-0.15579
28535,28718,c1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,DNCZPIIUGVSBII-FOCLMDBBSA-N,-4.366,310.69307,-40.30349,549.52947,6.35386,-1781.3277,-0.17541,-0.1214,-1781.37244,-0.18865,-0.13984,2190.339010639,-1956.7213,-0.21409,-0.16237
28536,28719,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,DNPOIAAAHXETFD-FOCLMDBBSA-N,-3.621,305.4869,-13.91324,541.78738,6.29033,-2055.86796,-0.2166,-0.16209,-2055.87804,-0.21559,-0.16324,2350.949815029,-1860.76431,-0.19601,-0.14879
28537,28720,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,DOAQJHBUCKGFKF-FOCLMDBBSA-N,-4.109,293.90168,-13.3616,523.87796,6.14335,-1857.5726,-0.20988,-0.16058,-1857.58233,-0.21204,-0.16427,2039.163217156,-1956.71556,-0.21201,-0.15711
28538,28721,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,DOMIOBZGWGELBN-FOCLMDBBSA-N,-3.873,286.88994,-12.9676,512.17541,6.04731,-1758.4178,-0.20679,-0.15581,-1758.42743,-0.21151,-0.16216,1908.934044886,-1860.75606,-0.19299,-0.15441
28539,28722,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,DPEHXOTVMWQAIB-FOCLMDBBSA-N,-4.222,299.6393,-12.54724,531.59359,6.20667,-1956.72137,-0.21406,-0.16236,-1956.73,-0.215,-0.16485,2199.788873336,-5923.97039,-0.26187,-0.2185
28540,28723,c1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,DPTNSTSLKNGGPT-FOCLMDBBSA-N,-3.468,290.14029,-28.51519,515.19509,6.07209,-1860.76433,-0.19601,-0.14878,-1860.79158,-0.20027,-0.15546,2228.053155095,-4677.15955,-0.25656,-0.21342
28541,28724,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,DQYSDSCJFKDDPW-FOCLMDBBSA-N,-1.421,297.83884,-14.37551,528.15807,6.17847,-1956.7156,-0.212,-0.15707,-1956.72706,-0.21384,-0.16157,2228.735192807,-2086.23366,-0.18552,-0.14259
28542,28725,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,DSCDNJXIYALZKT-FOCLMDBBSA-N,-3.904,289.90607,-31.00864,515.10983,6.07139,-1860.75604,-0.19299,-0.15443,-1860.78588,-0.19647,-0.1587,2236.339552868,-1956.71476,-0.21198,-0.16002
28543,28726,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,DSRCOMGYKPGGFG-FOCLMDBBSA-N,-5.772,524.06567,-45.05758,882.92454,9.08996,-5923.97035,-0.26185,-0.21848,-5924.01649,-0.24275,-0.19924,9231.426600571,-2011.07345,-0.18595,-0.147
28544,28727,O=S(=O)(O)c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,DSZNEVDYNRNLOX-FOCLMDBBSA-N,-2.526,453.8841,-38.74555,764.49329,8.11802,-4677.15945,-0.25656,-0.21344,-4677.19945,-0.23655,-0.19465,6784.646181209,-3430.36704,-0.2366,-0.18381
28545,28728,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(O)c4O,DTXFMNMKXFXIIH-FOCLMDBBSA-N,-3.945,305.58951,-42.47285,538.49946,6.26334,-2086.23368,-0.18552,-0.14256,-2086.27811,-0.19309,-0.15197,2703.503436051,-1936.90342,-0.21166,-0.1576
28546,28729,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,DVZUOCWYMVDKFE-FOCLMDBBSA-N,-3.753,299.39969,-14.72624,531.65652,6.20718,-1956.71475,-0.21199,-0.16003,-1956.72614,-0.2124,-0.16252,2188.726509824,-1860.75095,-0.18913,-0.14495
28547,28730,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,DWWXCMQPASWFIF-FOCLMDBBSA-N,-6.084,300.44459,-37.27274,531.25001,6.20385,-2011.07389,-0.18592,-0.14697,-2011.11245,-0.19279,-0.15501,2548.101496603,-1947.24947,-0.15967,-0.1131
28548,28731,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,DZOIWDUDHWABBC-FOCLMDBBSA-N,-4.409,394.97346,-32.7551,671.44515,7.3544,-3430.36713,-0.23661,-0.18378,-3430.39908,-0.22617,-0.17512,4168.41836617,-1956.7178,-0.21486,-0.16035
28549,28732,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FBDFZBBHDSUNCD-FOCLMDBBSA-N,-3.186,323.73446,-32.13476,569.70558,6.51944,-1936.90338,-0.21169,-0.15761,-1936.93192,-0.21594,-0.16375,2425.475961221,-1748.50664,-0.20505,-0.15147
28550,28733,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,FBKHGMRUGWVAMB-FOCLMDBBSA-N,-3.739,292.75961,-36.13168,520.81883,6.11824,-1860.75096,-0.18912,-0.14498,-1860.78671,-0.19805,-0.15479,2198.192995463,-2502.05994,-0.21995,-0.17147
28551,28734,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,FBMOAKNJZAJPDC-CCEZHUSRSA-N,-1.568,332.8178,-50.88161,578.52115,6.59179,-1947.24937,-0.15966,-0.11312,-1947.30298,-0.17273,-0.13091,2706.997108856,-2313.68718,-0.22032,-0.16921
28552,28735,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,FBRYKLOIDRRXHL-FOCLMDBBSA-N,-4.696,299.82752,-12.97075,533.00972,6.21829,-1956.71783,-0.21485,-0.16037,-1956.72675,-0.21536,-0.16264,2189.513725102,-2055.86314,-0.21437,-0.16147
28553,28736,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,FCGWRVBEZMOSDM-FOCLMDBBSA-N,-3.768,297.55769,-22.59157,528.17369,6.1786,-1748.50654,-0.20505,-0.15148,-1748.52605,-0.21261,-0.16045,2031.569177584,-2690.45178,-0.22413,-0.17258
28554,28737,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,FCTIOOOEAIUOGO-FOCLMDBBSA-N,-3.541,395.42599,-64.32849,681.84759,7.43977,-2502.05934,-0.21995,-0.17142,-2502.11864,-0.22154,-0.1748,3862.579247817,-1710.42588,-0.19441,-0.14115
28555,28738,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,FGSXGFFWLUSEIS-FOCLMDBBSA-N,-3.803,373.80327,-52.68934,648.47747,7.16591,-2313.68695,-0.2203,-0.16919,-2313.73453,-0.22166,-0.17192,3307.266700177,-1635.26414,-0.19414,-0.14556
28556,28739,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,FHUXWOMTEBBDER-FOCLMDBBSA-N,-6.07,304.42265,-14.36354,538.30527,6.26175,-2055.86321,-0.21435,-0.16145,-2055.87434,-0.21411,-0.16366,2373.624450349,-1748.4977,-0.20403,-0.15153
28557,28740,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,FIPLNKRCKYEUKY-FOCLMDBBSA-N,-6.147,414.19826,-73.10608,703.29528,7.61579,-2690.45145,-0.22418,-0.17262,-2690.52011,-0.22573,-0.17565,4420.018050727,-1956.70382,-0.21228,-0.15923
28558,28741,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,FJJGFHIRIGDJBZ-FOCLMDBBSA-N,-3.946,284.40326,-28.57611,508.70482,6.01882,-1710.42585,-0.1944,-0.14112,-1710.45351,-0.20379,-0.15393,1898.604620063,-2125.29024,-0.2145,-0.16359
28559,28742,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FJXXLHYLOWFOFN-BUHFOSPRSA-N,-1.133,279.38398,-22.4454,501.22704,5.95746,-1635.26458,-0.19414,-0.14556,-1635.28606,-0.20302,-0.15746,1760.181354407,-2690.44214,-0.2225,-0.17401
28560,28743,c1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,FMEIHSKCBILFGM-FOCLMDBBSA-N,-5.942,297.73252,-24.52585,529.13176,6.18646,-1748.4976,-0.20401,-0.15149,-1748.51921,-0.21087,-0.16033,2036.976436009,-1670.728,-0.18236,-0.1353
28561,28744,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4,FMGUWQIBNQJPRM-FOCLMDBBSA-N,-4.617,298.24773,-12.52446,527.99541,6.17714,-1956.70382,-0.21228,-0.15923,-1956.71256,-0.21383,-0.16292,2227.472144125,-4053.77885,-0.2481,-0.19909
28562,28745,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4,FMNJKUVLSFUQEN-FOCLMDBBSA-N,-4.191,347.6625,-43.46281,606.42705,6.82081,-2125.29013,-0.2145,-0.16358,-2125.32883,-0.21778,-0.16837,2864.258543267,-2313.68451,-0.22044,-0.16646
28563,28746,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,FMQXJYFRMAQUJW-FOCLMDBBSA-N,-1.558,415.61145,-74.23664,707.89246,7.65351,-2690.44156,-0.22251,-0.17403,-2690.51127,-0.22393,-0.17693,4415.256833744,-1726.02734,-0.16812,-0.13118
28564,28747,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,FMUUDLVCWMEMFD-FOCLMDBBSA-N,-4.283,289.96067,-24.8124,515.16969,6.07188,-1670.72799,-0.18234,-0.13533,-1670.75315,-0.19091,-0.14862,1930.793996717,-2806.94215,-0.2245,-0.17179
28565,28748,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,FMXLSGZECNDYAR-FOCLMDBBSA-N,-3.97,429.76569,-39.02762,724.46153,7.78949,-4053.77868,-0.24809,-0.19906,-4053.81777,-0.23301,-0.18441,5335.52647917,-1781.32661,-0.16057,-0.12774
28566,28749,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(N)c4N,FNJZLWNAQDFUKO-FOCLMDBBSA-N,-4.566,370.98991,-51.84992,641.02489,7.10475,-2313.68418,-0.22047,-0.16644,-2313.73194,-0.22291,-0.16981,3324.142276689,-1956.71002,-0.21001,-0.15942
28567,28750,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,FPSUXWMDKBGOTB-FOCLMDBBSA-N,-5.923,298.96165,-31.23417,527.88223,6.17621,-1726.02729,-0.16814,-0.13116,-1726.06158,-0.17727,-0.14534,2082.524537963,-4677.19094,-0.26093,-0.21555
28568,28751,Fc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,FQHDEKSRVDVOME-FOCLMDBBSA-N,-5.485,362.74111,-34.5202,626.3575,6.98437,-2806.94215,-0.22451,-0.1718,-2806.9764,-0.22023,-0.16922,3173.725552274,-3430.36345,-0.24661,-0.19978
28569,28752,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FQPGJZDIWCVCFQ-FOCLMDBBSA-N,-1.576,309.27509,-38.22394,545.45257,6.3204,-1781.32654,-0.16054,-0.12779,-1781.36874,-0.17241,-0.14467,2208.192965945,-2125.2788,-0.21322,-0.16006
28570,28753,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FRQJLBSGCTYDCY-BUHFOSPRSA-N,-1.112,298.33855,-15.23815,528.45128,6.18088,-1956.71,-0.20994,-0.15933,-1956.72246,-0.21115,-0.16282,2209.885860249,-1781.33156,-0.15767,-0.12212
28571,28754,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,FTMNACOVEBCSBC-FOCLMDBBSA-N,-3.857,469.09487,-44.90369,787.29369,8.30514,-4677.19095,-0.26095,-0.21555,-4677.2365,-0.23967,-0.19501,6573.393516071,-3430.36495,-0.24712,-0.20182
28572,28755,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,FUZBNVIIPLBBGF-BUHFOSPRSA-N,-1.174,394.42048,-37.45051,667.2333,7.31983,-3430.3637,-0.24659,-0.19975,-3430.40162,-0.2302,-0.18446,4312.69465524,-2055.87134,-0.21645,-0.1597
28573,28756,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FVGFXALXSPAXFW-VAWYXSNFSA-N,-0.984,344.2379,-44.9352,597.87414,6.75062,-2125.2787,-0.21319,-0.16003,-2125.32076,-0.21683,-0.1658,2906.407771743,-5300.57371,-0.25779,-0.21242
28574,28757,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,FWPLREJFYKNEDA-FOCLMDBBSA-N,-3.794,309.1751,-39.32176,545.35263,6.31958,-1781.33147,-0.15766,-0.12215,-1781.37552,-0.17025,-0.13959,2208.013946312,-1659.26476,-0.20294,-0.15154
28575,28758,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,FWURYZSSUANGBD-FOCLMDBBSA-N,-5.974,398.88371,-39.2208,679.16867,7.41778,-3430.36503,-0.24709,-0.20176,-3430.40445,-0.22952,-0.18582,4217.06172412,-2155.00796,-0.21815,-0.16377
28576,28759,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,FXROIDSXHLFUMN-FOCLMDBBSA-N,-4.119,304.71875,-14.36698,539.50769,6.27162,-2055.8714,-0.21646,-0.1597,-2055.88238,-0.21615,-0.16204,2368.882329338,-1860.74238,-0.18698,-0.15038
28577,28760,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,FYBIYIPICKVAQJ-FOCLMDBBSA-N,-4.218,490.8969,-40.65487,813.87958,8.52333,-5300.57415,-0.25782,-0.21243,-5300.61509,-0.24009,-0.19493,7932.103083357,-1781.33879,-0.16138,-0.12496
28578,28761,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,FYCGHSQKJBJGRO-FOCLMDBBSA-N,-4.503,280.64527,-13.85828,504.03708,5.98052,-1659.26523,-0.20293,-0.15152,-1659.27614,-0.20924,-0.15966,1759.059717396,-2502.05678,-0.2206,-0.17013
28579,28762,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,FYRSXPSFMMBSQL-FOCLMDBBSA-N,-6.25,311.16939,-14.29466,549.23464,6.35144,-2155.00794,-0.21821,-0.1639,-2155.01845,-0.21536,-0.16346,2511.022774315,-1956.71366,-0.21241,-0.15963
28580,28763,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,GARXOYSMEBHZSL-FOCLMDBBSA-N,-3.894,292.55175,-37.1831,519.74613,6.10944,-1860.74231,-0.18704,-0.15031,-1860.7798,-0.194,-0.15821,2213.317896158,-2313.66383,-0.21528,-0.16546
28581,28764,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,GBBSREGDCBTCJR-FOCLMDBBSA-N,-6.17,306.6622,-35.42809,538.53903,6.26367,-1781.33875,-0.16135,-0.12501,-1781.37638,-0.17225,-0.14036,2230.065677103,-1860.74119,-0.19418,-0.13892
28582,28765,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,GCZKGHNHZSJHQP-FOCLMDBBSA-N,-4.167,391.29774,-64.01635,669.14968,7.33556,-2502.05614,-0.22057,-0.17009,-2502.11606,-0.22252,-0.17349,3864.007735783,-1956.71817,-0.21259,-0.1599
28583,28766,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,GDWYOXOTEKYKEL-FOCLMDBBSA-N,-3.885,298.73798,-13.91735,529.97655,6.1934,-1956.71368,-0.21241,-0.15962,-1956.72437,-0.21348,-0.1629,2208.052658354,-1670.71863,-0.1764,-0.13011
28584,28767,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,GEUVANJDDOLXCC-FOCLMDBBSA-N,-6.193,369.3326,-54.66283,638.5081,7.08409,-2313.66341,-0.21526,-0.16544,-2313.71419,-0.2185,-0.17063,3411.971037729,-1781.34024,-0.17114,-0.11605
28585,28768,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,GGSZYNPHHXLZGA-FOCLMDBBSA-N,-4.166,294.22894,-41.30698,522.44453,6.13158,-1860.74114,-0.19419,-0.13898,-1860.7832,-0.20207,-0.15085,2191.693006533,-2502.06981,-0.22142,-0.1703
28586,28769,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,GHQNNLFUTFOBLH-FOCLMDBBSA-N,-3.736,299.15578,-13.90451,532.10818,6.21089,-1956.7182,-0.21258,-0.15987,-1956.72852,-0.21377,-0.16301,2205.176551602,-1781.33911,-0.16912,-0.11647
28587,28770,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,GHRLLQFNIRLMKV-FOCLMDBBSA-N,-3.913,293.82259,-29.92449,524.67404,6.14988,-1670.71919,-0.17636,-0.1301,-1670.75194,-0.18748,-0.14722,1887.174745655,-2502.063,-0.22231,-0.16852
28588,28771,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,GIBRDHPFHACRDV-FOCLMDBBSA-N,-3.968,309.92911,-41.5093,547.7465,6.33923,-1781.34021,-0.17112,-0.11605,-1781.38528,-0.18664,-0.13536,2188.344462996,-3430.36152,-0.232,-0.18017
28589,28772,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4,GIGOOMMRTPUXJD-FOCLMDBBSA-N,-6.161,393.98452,-63.15112,676.19654,7.39339,-2502.06926,-0.2215,-0.1703,-2502.12729,-0.22303,-0.17351,3867.5631987,-1857.56981,-0.20998,-0.15854
28590,28773,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,GJSMVKUSCMGIEX-FOCLMDBBSA-N,-4.061,309.21605,-39.07575,546.67681,6.33045,-1781.33902,-0.16913,-0.11646,-1781.38159,-0.18146,-0.134,2208.824108418,-2011.06925,-0.18397,-0.14753
28591,28774,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,GJWYCXJKWACVFJ-BUHFOSPRSA-N,-2.535,390.45952,-62.20728,668.11062,7.32703,-2502.06234,-0.22231,-0.16856,-2502.12067,-0.22428,-0.17179,3851.56168403,-1781.3337,-0.16916,-0.12382
28592,28775,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,GLGQQRZIAPPZRL-ZHACJKMWSA-N,-0.982,390.63164,-32.41595,659.42311,7.25574,-3430.36178,-0.23201,-0.18017,-3430.39365,-0.22518,-0.17406,4248.054439481,-1860.73486,-0.19121,-0.14311
28593,28776,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,GLHUKEIIRHDIRL-FOCLMDBBSA-N,-3.924,294.0561,-14.23156,525.99178,6.16069,-1857.56981,-0.21001,-0.15853,-1857.58042,-0.21167,-0.16198,2025.470619701,-1956.72527,-0.21366,-0.16471
28594,28777,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,GLQRCZRQRNTVHL-FOCLMDBBSA-N,-4.345,300.34389,-43.39521,530.85389,6.2006,-2011.06972,-0.18401,-0.14748,-2011.11537,-0.1908,-0.15476,2552.77975084,-2502.0594,-0.22208,-0.17091
28595,28778,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,GODDBCIQTJTGPQ-FOCLMDBBSA-N,-3.711,309.22833,-38.52432,545.60363,6.32164,-1781.33364,-0.16915,-0.12378,-1781.37488,-0.18157,-0.14148,2192.024502026,-1781.33581,-0.16739,-0.11976
28596,28779,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,GPLMFVKBMUWIBV-FOCLMDBBSA-N,-4.234,294.42645,-39.7208,523.39729,6.1394,-1860.73477,-0.1912,-0.14308,-1860.77656,-0.19999,-0.1546,2195.100923768,-2878.83838,-0.22691,-0.17232
28597,28780,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,GPVBVQSWVAOKMN-FOCLMDBBSA-N,-3.39,300.1209,-12.43243,533.12553,6.21924,-1956.72533,-0.21359,-0.16478,-1956.73378,-0.21418,-0.16676,2195.485553456,-2806.94363,-0.22414,-0.17341
28598,28781,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,GPYLIJJUXBTPHH-FOCLMDBBSA-N,-5.925,394.95833,-63.65663,679.83141,7.42322,-2502.05901,-0.22202,-0.17085,-2502.11847,-0.22314,-0.17382,3822.517979472,-2055.86487,-0.21623,-0.16386
28599,28782,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,GQDIMPJZJAWENS-FOCLMDBBSA-N,-4.56,308.84731,-39.80924,546.34306,6.32771,-1781.33575,-0.16736,-0.11978,-1781.37943,-0.17819,-0.13785,2195.900976621,-1860.75405,-0.19157,-0.14066
28600,28783,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,GREVPNMRAXHMCC-CCEZHUSRSA-N,-1.583,434.31193,-81.50898,732.36673,7.85437,-2878.83793,-0.22688,-0.17226,-2878.91521,-0.22894,-0.17581,5049.266890747,-1726.02613,-0.16552,-0.12942
28601,28784,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,GSEAVZFLKHXVNR-FOCLMDBBSA-N,-4.308,367.03372,-36.26609,637.44203,7.07534,-2806.94363,-0.22411,-0.17337,-2806.97924,-0.21878,-0.17011,3078.674592877,-2155.00708,-0.21983,-0.16573
28602,28785,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(cc4)C(=O)O,GSFAUOILRULPAM-FOCLMDBBSA-N,-3.602,304.89823,-12.98607,539.04469,6.26782,-2055.86492,-0.21621,-0.16382,-2055.87419,-0.2158,-0.16542,2370.984883356,-1936.89103,-0.20901,-0.15634
28603,28786,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,GTBSVIYFNAOMHO-FOCLMDBBSA-N,-6.133,292.72899,-35.7559,520.2165,6.1133,-1860.75403,-0.19156,-0.14072,-1860.79012,-0.19971,-0.15137,2201.677149641,-2313.67608,-0.21708,-0.16403
28604,28787,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4F,GTMKOPQAIPDENG-FOCLMDBBSA-N,-6.056,300.20063,-32.69686,531.40698,6.20514,-1726.02609,-0.16553,-0.12939,-1726.06142,-0.17642,-0.1449,2063.090969674,-1935.90352,-0.18884,-0.14558
28605,28788,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,GUFIVQCOJGCSEX-FOCLMDBBSA-N,-3.753,310.96821,-12.12603,547.73824,6.33916,-2155.00716,-0.21983,-0.1657,-2155.01504,-0.21779,-0.16567,2530.964945875,-1891.93449,-0.15602,-0.12064
28606,28789,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,GUVKCYDOMKNECN-FOCLMDBBSA-N,-4.195,321.02892,-33.39121,563.21314,6.46616,-1936.89089,-0.20899,-0.15631,-1936.92106,-0.21444,-0.16366,2449.970031825,-4677.18544,-0.26351,-0.21966
28607,28790,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,GVMGBUAEWIQTLP-FOCLMDBBSA-N,-4.099,369.54109,-53.18936,640.95968,7.10421,-2313.67568,-0.21708,-0.16402,-2313.72438,-0.22108,-0.1688,3418.713296866,-4677.17208,-0.2568,-0.21049
28608,28791,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,GVZCKGQHKNWDGX-FOCLMDBBSA-N,-4.819,296.79147,-36.67042,525.27368,6.1548,-1935.90349,-0.18882,-0.14557,-1935.94178,-0.1955,-0.1549,2392.279003347,-2313.67253,-0.21832,-0.16366
28609,28792,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,GWLUDQHFEZPKJM-FOCLMDBBSA-N,-3.599,326.15561,-48.51988,570.07026,6.52244,-1891.93435,-0.15602,-0.1206,-1891.98806,-0.1693,-0.13913,2524.289534992,-4053.76538,-0.24461,-0.19817
28610,28793,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,GXNXBTHSESVAEY-FOCLMDBBSA-N,-4.315,461.9241,-41.35579,780.15914,8.24659,-4677.18549,-0.26352,-0.21966,-4677.22792,-0.23888,-0.19586,6542.790283797,-2183.52738,-0.21229,-0.16068
28611,28794,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,GXURGXFGEDHSGQ-FOCLMDBBSA-N,-3.79,458.30995,-41.02993,754.7153,8.03778,-4677.1723,-0.25687,-0.2106,-4677.2148,-0.23623,-0.19063,6509.353757822,-2011.06975,-0.18698,-0.1475
28612,28795,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,HBMIPEQADIFECA-CCEZHUSRSA-N,-1.113,366.66899,-54.4256,631.16317,7.02381,-2313.67227,-0.21828,-0.1636,-2313.72387,-0.22088,-0.16852,3367.279466227,-1860.74656,-0.1941,-0.14866
28613,28796,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,HBWSTBARJMXYHJ-OUKQBFOZSA-N,-1.13,423.20196,-35.15494,705.63476,7.63499,-4053.76518,-0.24458,-0.19814,-4053.80046,-0.22999,-0.18454,5415.973959019,-2502.07556,-0.22495,-0.16988
28614,28797,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,HCTGLJMXRVQOAT-FOCLMDBBSA-N,-4.348,320.39453,-24.77403,563.65441,6.46978,-2183.52734,-0.21228,-0.16064,-2183.5504,-0.21359,-0.16403,2328.622199524,-1726.03256,-0.17523,-0.12691
28615,28798,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4,HDGZKTBOFLSDBN-FOCLMDBBSA-N,-4.685,300.00419,-39.48683,529.82851,6.19218,-2011.07021,-0.18696,-0.14749,-2011.11142,-0.19286,-0.15489,2561.326796631,-2313.68345,-0.2186,-0.16675
28616,28799,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,HEEIQGKCFYFYES-FOCLMDBBSA-N,-4.208,291.37353,-35.92552,516.67172,6.08421,-1860.74646,-0.19409,-0.14867,-1860.78243,-0.19878,-0.15516,2229.48318949,-4053.74356,-0.24242,-0.19668
28617,28800,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,HGKJBLIGEFIHIT-FOCLMDBBSA-N,-4.086,393.14075,-60.74917,674.5669,7.38002,-2502.07507,-0.22495,-0.16984,-2502.13163,-0.22632,-0.17223,3829.161864378,-2353.29665,-0.22423,-0.17119
28618,28801,Fc1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,HGUBBUXBXCHATC-FOCLMDBBSA-N,-5.612,299.11905,-30.93014,528.60557,6.18215,-1726.03247,-0.17523,-0.12692,-1726.06425,-0.18399,-0.14109,2075.65791339,-1956.71701,-0.21316,-0.15949
28619,28802,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,HHDWOLVXDAMFIH-FOCLMDBBSA-N,-5.902,369.94668,-52.27138,638.90445,7.08734,-2313.68295,-0.21861,-0.16676,-2313.73056,-0.2207,-0.17072,3348.140868458,-2055.86435,-0.2181,-0.16424
28620,28803,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,HHXRZRUJPANPNL-CCEZHUSRSA-N,-1.593,418.46994,-30.88327,707.93361,7.65385,-4053.74346,-0.24236,-0.19663,-4053.7737,-0.22901,-0.18633,5666.71585053,-3430.34519,-0.24234,-0.1947
28621,28804,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,HIGZFKAIYVGYSD-FOCLMDBBSA-N,-4.034,322.76544,-11.64613,564.88878,6.47991,-2353.29672,-0.22435,-0.17154,-2353.30374,-0.21921,-0.16846,2869.885827197,-1956.71611,-0.21347,-0.15798
28622,28805,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,HIJDGUOYGATHBZ-FOCLMDBBSA-N,-4.11,298.36071,-13.02997,528.57147,6.18187,-1956.71706,-0.21313,-0.15944,-1956.72669,-0.21499,-0.16338,2225.216200952,-2313.68509,-0.22047,-0.16551
28623,28806,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4F,HKXYHVKBBYOWRV-FOCLMDBBSA-N,-5.934,305.63192,-12.13406,540.39457,6.27889,-2055.86443,-0.2181,-0.16422,-2055.87228,-0.21718,-0.16501,2353.486958207,-1836.6316,-0.16945,-0.12659
28624,28807,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,HMBMIRIJNBZDKN-FOCLMDBBSA-N,-6.01,382.47428,-29.51197,661.55553,7.27324,-3430.34542,-0.24235,-0.19476,-3430.37409,-0.22713,-0.18223,4392.7979696,-2086.21833,-0.18511,-0.14074
28625,28808,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,HMGJTXDQLAGWIA-FOCLMDBBSA-N,-4.37,299.35546,-14.25405,532.40863,6.21336,-1956.71609,-0.21348,-0.158,-1956.72681,-0.21403,-0.1609,2192.277435396,-1935.91024,-0.194,-0.14324
28626,28809,c1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,HNPBHNAILBLNHF-FOCLMDBBSA-N,-5.938,369.96924,-52.05012,639.6097,7.09313,-2313.68459,-0.22047,-0.16551,-2313.73252,-0.22236,-0.16917,3350.201212889,-2155.01219,-0.21674,-0.16754
28627,28810,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,HOOSYXJZIVBICG-FOCLMDBBSA-N,-4.141,315.96009,-41.2741,552.8738,6.38131,-1836.63149,-0.16948,-0.12663,-1836.67552,-0.17841,-0.14278,2385.741649324,-2011.07677,-0.1864,-0.142
28628,28811,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,HPYXHIZVRJNELQ-FOCLMDBBSA-N,-3.596,307.17621,-47.13759,540.84132,6.28256,-2086.2183,-0.18512,-0.1408,-2086.2694,-0.19351,-0.15139,2696.436578998,-1891.94922,-0.16126,-0.11372
28629,28812,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,HQWDWVKHZREPKD-FOCLMDBBSA-N,-4.194,296.94693,-38.88648,525.33867,6.15533,-1935.91018,-0.194,-0.14325,-1935.94953,-0.19932,-0.15191,2367.824497028,-4677.17199,-0.26604,-0.22123
28630,28813,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,HRCWDKWTRXBBIA-FOCLMDBBSA-N,-3.656,310.78537,-13.43119,548.20966,6.34303,-2155.01227,-0.21665,-0.16755,-2155.02197,-0.21494,-0.16765,2539.530114658,-1857.56796,-0.20941,-0.15727
28631,28814,Oc1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,HRJDTLXIUXAAQG-FOCLMDBBSA-N,-3.497,300.68854,-40.36926,531.58693,6.20661,-2011.07736,-0.18641,-0.14194,-2011.12022,-0.19401,-0.15146,2543.286353038,-2313.67433,-0.21765,-0.16383
28632,28815,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,HROFDGBKTFXSBK-FOCLMDBBSA-N,-3.522,324.56511,-47.58629,566.76845,6.49534,-1891.94919,-0.16126,-0.11379,-1891.99987,-0.17473,-0.13212,2534.171264349,-1785.5785,-0.19111,-0.14321
28633,28816,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,HRYHWZLXDALWIG-FOCLMDBBSA-N,-5.992,465.29265,-47.46802,772.13978,8.18078,-4677.17207,-0.26606,-0.22122,-4677.22263,-0.24061,-0.19629,6537.948600582,-2183.52806,-0.21302,-0.15968
28634,28817,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,HSKASVMVFKZBPU-CCEZHUSRSA-N,-1.583,291.94624,-13.50623,519.0893,6.10405,-1857.56796,-0.20941,-0.15726,-1857.57858,-0.21312,-0.163,2078.585766162,-1781.3276,-0.1743,-0.12068
28635,28818,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HTINGRIFNPLIGA-FOCLMDBBSA-N,-3.262,368.08756,-53.801,634.75813,7.05332,-2313.67393,-0.2176,-0.16377,-2313.72412,-0.22092,-0.16854,3395.345349304,-2183.53327,-0.22001,-0.17064
28636,28819,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,HTSWBGBYMPWDNS-FOCLMDBBSA-N,-3.979,289.61154,-38.07102,516.33396,6.08143,-1785.57843,-0.19112,-0.14319,-1785.61792,-0.2001,-0.15487,2042.826017354,-1860.73917,-0.1917,-0.13901
28637,28820,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,HULYZRBZGBDVDE-FOCLMDBBSA-N,-3.573,320.58734,-24.90902,565.38253,6.48397,-2183.52804,-0.21304,-0.15969,-2183.55175,-0.21412,-0.16288,2331.642198773,-4053.76729,-0.25289,-0.20373
28638,28821,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,HVTCYKKORGOXNV-FOCLMDBBSA-N,-4.197,311.6161,-42.53133,553.06523,6.38288,-1781.3275,-0.1743,-0.12074,-1781.37401,-0.1881,-0.14067,2168.046951731,-4053.76248,-0.23793,-0.18947
28639,28822,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,HXRSDPBRTPXKEX-FOCLMDBBSA-N,-6.083,313.0215,-20.81501,550.56314,6.36235,-2183.53318,-0.22,-0.17062,-2183.55224,-0.21704,-0.16938,2432.802366977,-4053.75911,-0.25269,-0.20484
28640,28823,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,HXXUMMMOIKALCG-FOCLMDBBSA-N,-3.556,294.32114,-40.24566,523.13617,6.13726,-1860.73908,-0.1917,-0.13902,-1860.78141,-0.2013,-0.15097,2194.762740783,-2055.86825,-0.21715,-0.16669
28641,28824,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,IBFGFGQWUGOKKD-FOCLMDBBSA-N,-5.775,437.35774,-48.01061,736.24811,7.88622,-4053.76732,-0.2529,-0.20378,-4053.81657,-0.23416,-0.18605,5252.460283001,-3430.36002,-0.25014,-0.20473
28642,28825,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,IBUMRBPCWDWATJ-FOCLMDBBSA-N,-4.101,430.6827,-38.85443,732.56595,7.856,-4053.76243,-0.23793,-0.18946,-4053.80057,-0.22711,-0.17995,5252.394073768,-2690.45568,-0.2256,-0.17129
28643,28826,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)c(F)c4,IEQWZAIUFIXWOB-FOCLMDBBSA-N,-6.083,429.43272,-41.39942,736.90353,7.8916,-4053.75922,-0.25275,-0.20495,-4053.80191,-0.23304,-0.18708,5272.667016707,-2055.86318,-0.21481,-0.16155
28644,28827,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,IEUNUDUDQPQYAU-FOCLMDBBSA-N,-3.735,306.11787,-12.03484,541.82873,6.29066,-2055.86832,-0.21713,-0.16665,-2055.87599,-0.21595,-0.16699,2349.236307354,-1947.24644,-0.16062,-0.11596
28645,28828,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,IFMTVJABLGETAP-FOCLMDBBSA-N,-6.098,387.55085,-34.26352,657.01623,7.23598,-3430.36017,-0.25012,-0.2047,-3430.39478,-0.23052,-0.18638,4287.84789982,-2313.68116,-0.22113,-0.16641
28646,28829,O=C(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,IHHNRSDMXLQPJD-FOCLMDBBSA-N,-4.578,414.19391,-71.42735,705.05464,7.63022,-2690.45517,-0.22561,-0.1713,-2690.52235,-0.22741,-0.17436,4437.905799635,-2502.06955,-0.22255,-0.17056
28647,28830,Fc1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,IHMRXTXWIDULHN-FOCLMDBBSA-N,-5.905,304.42787,-14.30947,538.77691,6.26562,-2055.86316,-0.2148,-0.16159,-2055.87427,-0.21445,-0.1636,2373.674132851,-1936.89128,-0.20923,-0.15549
28648,28831,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,IIOORLDGHGQVOO-FOCLMDBBSA-N,-3.652,332.38503,-51.23795,578.21874,6.58931,-1947.24636,-0.16063,-0.11601,-1947.30144,-0.17395,-0.13432,2692.622441162,-1935.90885,-0.19394,-0.14231
28649,28832,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,IJDFXUGLGFHJLG-FOCLMDBBSA-N,-3.423,369.2062,-52.04207,638.25681,7.08203,-2313.68074,-0.2211,-0.16638,-2313.72878,-0.22232,-0.16945,3323.673669152,-2155.0117,-0.21877,-0.16807
28650,28833,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,IKBUMUMYYAEUSN-FOCLMDBBSA-N,-2.656,395.27397,-62.06259,679.15626,7.41768,-2502.0692,-0.22254,-0.1705,-2502.12693,-0.22449,-0.17355,3857.994708687,-3430.36714,-0.23766,-0.18986
28651,28834,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,ILJTZKGGKCATAE-FOCLMDBBSA-N,-3.942,320.1747,-33.92284,561.16262,6.44933,-1936.89118,-0.20917,-0.15541,-1936.92235,-0.21431,-0.16297,2459.514948282,-2011.0725,-0.188,-0.15045
28652,28835,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,IPHYSPHDQDKNQN-FOCLMDBBSA-N,-4.178,297.28299,-41.61573,527.27237,6.1712,-1935.90882,-0.194,-0.14238,-1935.95262,-0.20107,-0.15164,2362.925761821,-3430.35972,-0.24152,-0.19203
28653,28836,c1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,IQUFECDXFHGFTQ-FOCLMDBBSA-N,-4.592,311.44204,-12.52555,549.76109,6.35576,-2155.01177,-0.21873,-0.168,-2155.02008,-0.21643,-0.16749,2522.665492871,-1726.04024,-0.17146,-0.12832
28654,28837,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,ISXKOFPVAXMPRR-FOCLMDBBSA-N,-5.843,387.50247,-30.36833,654.83356,7.21807,-3430.36731,-0.23765,-0.18983,-3430.39686,-0.22647,-0.17938,4300.342921256,-1758.4176,-0.20736,-0.15537
28655,28838,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,ITUXXGCMIMDDSL-FOCLMDBBSA-N,-6.21,300.33243,-41.33519,530.35452,6.1965,-2011.07297,-0.18798,-0.15042,-2011.11413,-0.19287,-0.15592,2539.514971572,-1670.7243,-0.1706,-0.13383
28656,28839,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,IVDOUPDQQSIJPQ-FOCLMDBBSA-N,-4.554,401.82431,-41.28773,684.22692,7.4593,-3430.35997,-0.24152,-0.19206,-3430.40164,-0.22793,-0.18007,4168.156105956,-1935.92028,-0.19151,-0.14928
28657,28840,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,IWIZGEDLJWXZSD-FOCLMDBBSA-N,-3.99,297.63111,-29.38988,526.169,6.16215,-1726.04022,-0.17149,-0.12835,-1726.06927,-0.18046,-0.14246,2074.648766247,-1785.60346,-0.1949,-0.15343
28658,28841,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(cc4)C(=O)O,IXVJAFXKNIVKSS-FOCLMDBBSA-N,-3.39,286.1931,-12.6101,509.72575,6.0272,-1758.4176,-0.20738,-0.1554,-1758.42711,-0.21264,-0.1624,1922.845138622,-2502.05882,-0.22018,-0.16964
28659,28842,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4N,IYLMAGXDYREFBX-FOCLMDBBSA-N,-4.51,290.06543,-25.47059,514.52424,6.06658,-1670.72444,-0.17057,-0.13382,-1670.75056,-0.17824,-0.14624,1931.972774518,-1935.91266,-0.18938,-0.15493
28660,28843,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,IZFYYQUZESZJDY-OUKQBFOZSA-N,-0.969,295.4546,-33.93053,524.02465,6.14455,-1935.92029,-0.19149,-0.14927,-1935.95333,-0.19685,-0.15571,2373.838440685,-2313.67914,-0.21868,-0.16432
28661,28844,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,IZHQVZUTFNPNJA-FOCLMDBBSA-N,-4.324,285.03857,-23.25681,507.53143,6.00919,-1785.60348,-0.19491,-0.1534,-1785.62479,-0.19914,-0.15857,2080.189839129,-1936.89364,-0.21131,-0.1581
28662,28845,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,IZLHGUXSFWTPSP-FOCLMDBBSA-N,-4.291,391.9401,-64.2461,670.94321,7.35028,-2502.05831,-0.22017,-0.16963,-2502.11809,-0.22249,-0.17327,3897.621202497,-1670.72002,-0.18188,-0.13155
28663,28846,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,IZWHAOYNQVZUIB-FOCLMDBBSA-N,-4.141,295.20693,-36.11191,523.47568,6.14005,-1935.91263,-0.18939,-0.15488,-1935.94789,-0.19287,-0.15893,2386.485863814,-2055.86116,-0.21334,-0.16347
28664,28847,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,JBNMHTWIVKFFEC-VAWYXSNFSA-N,-0.969,366.99249,-51.34251,632.8566,7.03771,-2313.67856,-0.21863,-0.16424,-2313.72618,-0.2221,-0.16898,3378.110878407,-2011.07328,-0.18305,-0.13908
28665,28848,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,JCECFFXLBOVMPC-FOCLMDBBSA-N,-3.819,323.34415,-33.7409,569.61161,6.51867,-1936.8935,-0.2113,-0.15811,-1936.92381,-0.21499,-0.16423,2402.819766343,-1670.71557,-0.18475,-0.14019
28666,28849,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,JDWVQOXLXUQVLU-FOCLMDBBSA-N,-3.615,292.56995,-28.64664,521.63224,6.12492,-1670.72053,-0.18186,-0.13153,-1670.75211,-0.19265,-0.14751,1905.788862918,-5300.58931,-0.25965,-0.21328
28667,28850,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,JEAMZZFXWVFUCU-FOCLMDBBSA-N,-4.942,304.55695,-14.33471,538.49088,6.26327,-2055.86119,-0.21332,-0.16342,-2055.8723,-0.21311,-0.16532,2373.072972638,-4053.76426,-0.25304,-0.20421
28668,28851,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,JILVNZNHFNZIDB-FOCLMDBBSA-N,-4.272,300.67375,-43.24343,531.34562,6.20463,-2011.07375,-0.18306,-0.13904,-2011.122,-0.19301,-0.15047,2552.851880111,-5300.57884,-0.27081,-0.22591
28669,28852,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JINAMXBLZQYBSD-OUKQBFOZSA-N,-0.969,291.48167,-25.63086,518.60584,6.10008,-1670.71607,-0.18474,-0.14016,-1670.74336,-0.1924,-0.15469,1924.181159766,-1860.75051,-0.18703,-0.13794
28670,28853,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,JIYSKKOFHFXEAG-BUHFOSPRSA-N,-1.568,498.06325,-43.49342,841.6054,8.75087,-5300.5901,-0.25966,-0.21332,-5300.63367,-0.2398,-0.19407,7767.431427796,-1670.71884,-0.18444,-0.13331
28671,28854,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,JMTVQYCDSKRKNZ-FOCLMDBBSA-N,-5.921,437.11738,-46.55191,731.14011,7.8443,-4053.76426,-0.25304,-0.2042,-4053.81196,-0.23345,-0.18663,5275.896694014,-2055.87073,-0.21594,-0.16417
28672,28855,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,JOKOPNWCMADSEO-FOCLMDBBSA-N,-4.218,507.52757,-55.97863,883.283,9.09291,-5300.57924,-0.27079,-0.2259,-5300.63891,-0.24622,-0.20103,7833.93326568,-4053.77491,-0.25049,-0.20328
28673,28856,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,JQMNHLGRBZNXKR-FOCLMDBBSA-N,-4.418,292.7718,-38.04894,521.28109,6.12203,-1860.75048,-0.18704,-0.13789,-1860.79132,-0.1978,-0.15026,2213.446151284,-1785.5934,-0.19962,-0.1475
28674,28857,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4,JQSNEPARKYSPKM-FOCLMDBBSA-N,-4.281,292.66093,-28.12299,521.3393,6.12251,-1670.71903,-0.18444,-0.13324,-1670.74788,-0.19089,-0.14885,1896.296513448,-1781.3361,-0.16409,-0.12162
28675,28858,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,JREVEXRSWIUZSR-FOCLMDBBSA-N,-6.206,305.31808,-12.94759,540.43226,6.2792,-2055.8708,-0.21595,-0.16419,-2055.87988,-0.21558,-0.16558,2365.890688051,-1758.4161,-0.20596,-0.15299
28676,28859,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,JSLMOCJFZJXCQY-FOCLMDBBSA-N,-3.965,422.71035,-36.07931,702.02829,7.60539,-4053.77499,-0.2505,-0.20326,-4053.81098,-0.23277,-0.1861,5339.59727232,-1857.5623,-0.20725,-0.15501
28677,28860,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,JTUJHJNSTFBCMC-FOCLMDBBSA-N,-4.328,286.87537,-31.2275,510.91015,6.03692,-1785.59335,-0.19962,-0.14756,-1785.62436,-0.20524,-0.15547,2069.539813051,-2125.29262,-0.21659,-0.16574
28678,28861,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,JUHYJESUUHBDPW-FOCLMDBBSA-N,-6.208,309.91778,-41.74767,547.70252,6.33887,-1781.33606,-0.16402,-0.12154,-1781.38141,-0.17924,-0.14099,2203.178211302,-2690.44182,-0.22315,-0.17481
28679,28862,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,JUNYJPALCHLONA-FOCLMDBBSA-N,-5.765,285.68458,-13.92047,509.96989,6.02921,-1758.41608,-0.20602,-0.15302,-1758.42746,-0.21139,-0.16054,1926.451349558,-1635.26864,-0.19745,-0.14171
28680,28863,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,JUPIMXXZZKOIFU-FOCLMDBBSA-N,-5.711,291.74774,-15.23947,518.12311,6.09612,-1857.56225,-0.20724,-0.15501,-1857.57506,-0.21061,-0.16082,2068.108444597,-1935.90733,-0.18395,-0.1386
28681,28864,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,JVWWZMSCWJCQPM-FOCLMDBBSA-N,-6.157,349.86585,-43.74647,612.26651,6.86873,-2125.29252,-0.21659,-0.16576,-2125.33136,-0.21824,-0.16933,2817.651329123,-1710.41935,-0.19572,-0.14816
28682,28865,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,JWUJIMUHVGKSJR-FOCLMDBBSA-N,-3.951,414.30289,-74.98278,702.38904,7.60835,-2690.44148,-0.22316,-0.17483,-2690.51202,-0.22381,-0.17712,4386.034497625,-4677.1698,-0.26404,-0.21826
28683,28866,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,JWYSPZMRCCZOLR-FOCLMDBBSA-N,-6.006,279.28012,-23.05907,501.55186,5.96012,-1635.26893,-0.19744,-0.14168,-1635.29099,-0.20797,-0.15387,1760.189726149,-1781.35285,-0.16922,-0.11183
28684,28867,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,JXJKSICMGWEYLJ-FOCLMDBBSA-N,-4.03,297.74513,-39.1976,528.17231,6.17859,-1935.90733,-0.18396,-0.13859,-1935.9491,-0.19418,-0.15081,2371.623756585,-2313.67241,-0.21798,-0.16412
28685,28868,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,JXPXXLNEWBGFQA-MDZDMXLPSA-N,-0.979,284.05233,-29.36199,507.36592,6.00784,-1710.41928,-0.19572,-0.14814,-1710.44829,-0.20267,-0.1584,1907.68814838,-2806.9427,-0.22552,-0.17112
28686,28869,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,JYJQXDFMWMPURV-VAWYXSNFSA-N,-1.135,464.04295,-46.41304,770.19328,8.1648,-4677.16976,-0.26407,-0.21827,-4677.21832,-0.2393,-0.19474,6550.861593738,-2806.94898,-0.23178,-0.18225
28687,28870,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,JYMFUGFUNGEHDQ-FOCLMDBBSA-N,-3.32,308.24564,-39.9027,545.34023,6.31948,-1781.35291,-0.16922,-0.11184,-1781.39603,-0.1847,-0.13071,2208.62831356,-1891.94965,-0.161,-0.11361
28688,28871,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,JYSXTXQQWUIMOT-FOCLMDBBSA-N,-6.142,367.47415,-53.98471,633.19733,7.04051,-2313.67191,-0.21797,-0.16411,-2313.72257,-0.22098,-0.1688,3366.633374576,-2313.67685,-0.21741,-0.16724
28689,28872,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,JZZOGWGVTXLFBG-FOCLMDBBSA-N,-3.461,362.86378,-34.65614,626.99623,6.98962,-2806.94268,-0.2255,-0.17111,-2806.97766,-0.2211,-0.16833,3184.790840594,-1781.34084,-0.17325,-0.11758
28690,28873,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,KACYCLPOKFDPAR-FOCLMDBBSA-N,-2.689,359.95711,-32.60279,622.08842,6.94934,-2806.94891,-0.23179,-0.18229,-2806.98154,-0.2226,-0.17448,3197.806940721,-1785.5746,-0.19593,-0.15068
28691,28874,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,KAXWLFNLFUCVNH-FOCLMDBBSA-N,-4.543,324.42025,-47.2457,566.87679,6.49623,-1891.94957,-0.16099,-0.1136,-1892.00016,-0.17428,-0.13179,2530.909352127,-2313.67483,-0.2178,-0.1677
28692,28875,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,KBFIEDPXWKWGPK-FOCLMDBBSA-N,-3.99,371.6954,-54.10779,643.18673,7.12249,-2313.67652,-0.2174,-0.16723,-2313.7255,-0.21999,-0.17118,3363.129092455,-4053.7678,-0.24571,-0.19044
28693,28876,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4N,KBUDGQLVUGJMIY-FOCLMDBBSA-N,-4.901,308.75616,-40.4832,544.82341,6.31524,-1781.34085,-0.17324,-0.11761,-1781.38474,-0.18582,-0.13568,2207.955310836,-1726.02183,-0.16837,-0.12753
28694,28877,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,KBZIMDXAZVOYES-FOCLMDBBSA-N,-6.124,288.65007,-35.43664,514.10171,6.06312,-1785.57451,-0.19592,-0.15066,-1785.61037,-0.20111,-0.1593,2062.200884717,-5300.60473,-0.26631,-0.22264
28695,28878,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,KCBXMVDEFIAUQL-FOCLMDBBSA-N,-4.755,371.11305,-54.04148,642.95212,7.12056,-2313.67447,-0.21782,-0.16772,-2313.72377,-0.22,-0.17143,3332.230774779,-2125.28123,-0.21311,-0.16356
28696,28879,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,KCDWRNOPUVQQDE-FOCLMDBBSA-N,-3.603,451.96508,-55.40864,764.75149,8.12014,-4053.76779,-0.24562,-0.19034,-4053.82474,-0.2326,-0.17855,5142.282263757,-1785.58853,-0.19582,-0.15122
28697,28880,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,KDQDWDVSJXGABU-FOCLMDBBSA-N,-3.822,302.62174,-37.10393,537.71642,6.25692,-1726.02176,-0.16839,-0.12754,-1726.06265,-0.18131,-0.14622,2040.301634006,-1860.74765,-0.19066,-0.14559
28698,28881,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,KELWIMHOTWUBCA-FOCLMDBBSA-N,-6.073,501.64286,-42.98985,866.3909,8.95428,-5300.60564,-0.26631,-0.22266,-5300.64843,-0.24277,-0.19977,7832.50696931,-4053.78701,-0.24402,-0.19328
28699,28882,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,KFCRCOKHAHZBLD-FOCLMDBBSA-N,-3.413,347.84189,-45.25233,607.33556,6.82827,-2125.28114,-0.21311,-0.16353,-2125.32199,-0.21615,-0.16856,2877.037616309,-1836.63913,-0.15649,-0.12354
28700,28883,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,KFVGYLJAKPFCLC-FOCLMDBBSA-N,-4.519,287.05232,-30.85978,511.07058,6.03824,-1785.5885,-0.19581,-0.15121,-1785.6193,-0.2007,-0.15879,2069.266124865,-1726.0213,-0.1755,-0.13014
28701,28884,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)O,KGRMQFPRRYVMIV-FOCLMDBBSA-N,-4.943,292.28036,-38.10707,519.46583,6.10714,-1860.74762,-0.19066,-0.14555,-1860.78559,-0.1987,-0.15478,2210.448769834,-2313.67505,-0.21787,-0.16706
28702,28885,O=C(O)c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,KIAWJSMPPISAEZ-FOCLMDBBSA-N,-4.772,427.17134,-32.42984,717.87973,7.73548,-4053.78704,-0.24402,-0.19327,-4053.81834,-0.22997,-0.18036,5196.916750756,-2055.86889,-0.21708,-0.16226
28703,28886,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,KIOXEKDEFRYTMZ-FOCLMDBBSA-N,-6.041,315.72668,-40.9805,552.87519,6.38132,-1836.63906,-0.15653,-0.12351,-1836.68345,-0.16857,-0.14027,2378.070881656,-1781.34659,-0.16935,-0.12019
28704,28887,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,KLBLHQAKAOKOQY-FOCLMDBBSA-N,-4.046,301.59686,-34.73993,534.59124,6.23127,-1726.02125,-0.17553,-0.13016,-1726.05874,-0.18609,-0.14699,2045.347813851,-2502.07962,-0.22428,-0.16899
28705,28888,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,KMIODGBOOZTHCC-FOCLMDBBSA-N,-3.465,370.30091,-54.58683,640.30886,7.09887,-2313.67483,-0.21804,-0.16722,-2313.7252,-0.21978,-0.17101,3338.186920486,-2313.68657,-0.22006,-0.16594
28706,28889,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,KPJYQFVSKNPWMN-FOCLMDBBSA-N,-4.932,305.53946,-13.42238,541.54735,6.28836,-2055.86892,-0.21709,-0.16227,-2055.87843,-0.2162,-0.1634,2352.355945542,-1935.89581,-0.19407,-0.14151
28707,28890,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,KQLIWLBDQUNXDQ-CCEZHUSRSA-N,-1.627,306.64456,-35.56277,540.20543,6.27734,-1781.34653,-0.16933,-0.12016,-1781.38271,-0.17994,-0.13542,2234.879161473,-5300.5798,-0.25024,-0.20258
28708,28891,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,KRPMRNVLJVLTTK-FOCLMDBBSA-N,-3.826,393.92369,-60.87294,675.46328,7.38737,-2502.07916,-0.2243,-0.16898,-2502.13566,-0.22637,-0.17199,3865.368830061,-2155.00962,-0.21959,-0.16625
28709,28892,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,KRPNSFFXPNDHAW-FOCLMDBBSA-N,-4.406,371.64011,-51.93031,643.52297,7.12525,-2313.68617,-0.22007,-0.16593,-2313.73364,-0.22289,-0.16945,3359.7001091,-1726.03896,-0.17595,-0.11725
28710,28893,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,KTYMMKXUXSGFEI-FOCLMDBBSA-N,-2.741,298.50811,-43.43998,528.15893,6.17848,-1935.89569,-0.19407,-0.14153,-1935.94107,-0.2006,-0.15142,2360.199082338,-1726.02075,-0.18299,-0.13259
28711,28894,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,KWFFVBUNELLFRC-FOCLMDBBSA-N,-4.327,494.25075,-41.82166,820.31249,8.57612,-5300.57992,-0.25019,-0.20257,-5300.62094,-0.2363,-0.18855,7696.748324404,-1891.93689,-0.16386,-0.11774
28712,28895,Fc1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,KXFFMUNSUFGGKC-FOCLMDBBSA-N,-6.134,311.65212,-12.95681,550.24494,6.35973,-2155.00966,-0.2196,-0.16624,-2155.01842,-0.21673,-0.16538,2508.731200149,-3430.36125,-0.24135,-0.19373
28713,28896,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,KYQKOJACFSDZNO-CCEZHUSRSA-N,-1.113,300.97192,-35.88638,535.28849,6.23699,-1726.03895,-0.17591,-0.11719,-1726.07841,-0.19063,-0.13543,2046.127101648,-1785.58767,-0.18899,-0.15133
28714,28897,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,KYWBIBNHZTTYIV-FOCLMDBBSA-N,-2.679,300.60751,-31.54434,532.94262,6.21774,-1726.02066,-0.18296,-0.13259,-1726.05373,-0.19136,-0.1478,2057.506166571,-2690.44523,-0.22261,-0.16946
28715,28898,O=C(O)c1c(C(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,KYWLKMPKCLOJMX-FOCLMDBBSA-N,-3.785,326.14252,-49.01642,570.88408,6.52912,-1891.93681,-0.1639,-0.11785,-1891.98929,-0.17668,-0.13656,2512.609954395,-3430.36036,-0.24258,-0.19202
28716,28899,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,KYYMGXKFMJJGJR-FOCLMDBBSA-N,-4.308,406.25043,-43.06162,694.98646,7.5476,-3430.36164,-0.24138,-0.19377,-3430.40472,-0.22708,-0.18148,4088.896017854,-4053.7618,-0.25718,-0.21248
28717,28900,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,KZZOJCMCLSLBFS-FOCLMDBBSA-N,-2.691,286.80466,-28.28962,510.45111,6.03316,-1785.58758,-0.18895,-0.15135,-1785.61448,-0.19492,-0.1581,2078.959785552,-1758.41951,-0.20622,-0.15644
28718,28901,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,LBGHKKNYMSZZAT-FOCLMDBBSA-N,-6.218,412.13054,-72.77588,701.89887,7.60433,-2690.4447,-0.22259,-0.16945,-2690.51323,-0.22527,-0.17352,4504.130181911,-1836.62905,-0.15818,-0.12563
28719,28902,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LBXDYKSVIAMALY-ZHACJKMWSA-N,-0.983,401.88427,-41.37113,684.14324,7.45861,-3430.36067,-0.24258,-0.19206,-3430.40297,-0.22883,-0.17971,4173.067954269,-1857.572,-0.21012,-0.15566
28720,28903,c1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,LCIXKIJQFKEEKT-FOCLMDBBSA-N,-5.836,421.8913,-37.52567,714.54976,7.70815,-4053.76166,-0.25718,-0.21251,-4053.80018,-0.23441,-0.19138,5412.588358491,-2502.06923,-0.2231,-0.17157
28721,28904,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,LDMWXGQGEQCHRQ-FOCLMDBBSA-N,-6.006,287.64473,-14.24619,515.57385,6.0752,-1758.41949,-0.20611,-0.15635,-1758.43053,-0.20991,-0.16182,1886.298490487,-1860.74968,-0.19118,-0.14457
28722,28905,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,LDRBWVFTMKNJEA-FOCLMDBBSA-N,-3.967,318.11374,-45.45951,558.19987,6.42502,-1836.62896,-0.15825,-0.12557,-1836.67935,-0.17141,-0.14388,2368.501136349,-1781.32378,-0.16811,-0.12773
28723,28906,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,LEDCXCARMWIYNP-FOCLMDBBSA-N,-4.353,292.55877,-13.9124,520.86232,6.1186,-1857.572,-0.21011,-0.15565,-1857.58286,-0.21337,-0.16105,2060.992423124,-2125.29081,-0.21562,-0.16215
28724,28907,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,LGLCKGNEPPHDRI-FOCLMDBBSA-N,-3.568,393.98748,-62.85785,675.04995,7.38398,-2502.06877,-0.22307,-0.17158,-2502.12718,-0.22424,-0.17396,3838.770192082,-2806.94092,-0.22514,-0.17024
28725,28908,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,LGTKGJGTKHFHKY-FOCLMDBBSA-N,-6.165,292.84385,-35.18011,521.87499,6.12691,-1860.74965,-0.19118,-0.14457,-1860.78523,-0.19902,-0.15501,2201.390218862,-2011.05798,-0.18605,-0.14458
28726,28909,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,LIHUIJSUWWKHNP-FOCLMDBBSA-N,-3.768,310.37625,-41.77784,547.21551,6.33487,-1781.32373,-0.16807,-0.12769,-1781.36933,-0.18054,-0.1461,2201.64444572,-2125.28997,-0.21685,-0.16213
28727,28910,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,LKFPNZBDQCWAJF-FOCLMDBBSA-N,-3.902,347.73295,-43.18412,607.02431,6.82571,-2125.29076,-0.21561,-0.1621,-2125.33018,-0.2186,-0.16664,2878.032705149,-2806.9483,-0.23096,-0.18255
28728,28911,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,LKTCFRMODOCURE-FOCLMDBBSA-N,-6.177,358.33103,-32.92251,616.19009,6.90093,-2806.9409,-0.22514,-0.17021,-2806.97371,-0.22164,-0.1681,3268.750025659,-2011.05754,-0.18749,-0.14889
28729,28912,c1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,LMCCBWDQWCIJJM-FOCLMDBBSA-N,-4.672,302.46349,-45.11765,534.69954,6.23216,-2011.05836,-0.18602,-0.14461,-2011.10689,-0.19402,-0.15489,2536.202299631,-3430.36015,-0.24066,-0.19168
28730,28913,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,LPNXZXIAAAHKHZ-FOCLMDBBSA-N,-4.283,346.25662,-43.55555,603.00325,6.79271,-2125.28988,-0.21681,-0.16208,-2125.33001,-0.2191,-0.1665,2848.336947269,-1857.57287,-0.20916,-0.15619
28731,28914,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,LPSVKXTXJKZXMU-FOCLMDBBSA-N,-3.603,359.69936,-32.42645,622.60566,6.95358,-2806.94825,-0.23099,-0.18257,-2806.98017,-0.22203,-0.17517,3200.785450572,-1710.43854,-0.19919,-0.14508
28732,28915,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,LRDONMCOKQWENY-FOCLMDBBSA-N,-4.303,301.92376,-45.71847,532.81092,6.21666,-2011.05792,-0.18743,-0.14893,-2011.10544,-0.19323,-0.15558,2532.626523492,-1956.72021,-0.21406,-0.15777
28733,28916,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(cc4)C(=O)O,LRIFATHLFYHTSE-FOCLMDBBSA-N,-3.554,401.97439,-41.53101,684.68182,7.46303,-3430.36032,-0.24066,-0.19169,-3430.40198,-0.22811,-0.18075,4208.749036225,-4053.77681,-0.25609,-0.21131
28734,28917,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,LRRPMPPOUOVTOD-CCEZHUSRSA-N,-2.649,293.30184,-14.73666,523.8195,6.14287,-1857.57287,-0.20915,-0.15616,-1857.58444,-0.21168,-0.16081,2041.763332933,-2155.00769,-0.21791,-0.16538
28735,28918,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,LRYKUMRXCZVWBW-FOCLMDBBSA-N,-5.738,282.23847,-24.30473,504.85183,5.9872,-1710.43853,-0.19919,-0.1451,-1710.46195,-0.207,-0.15454,1918.237040801,-1710.44812,-0.20147,-0.15293
28736,28919,Oc1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,LSKKEDCLWRTTLG-FOCLMDBBSA-N,-3.458,299.02051,-13.92137,531.33799,6.20457,-1956.72025,-0.21408,-0.15779,-1956.7306,-0.21517,-0.16119,2205.352987124,-2125.2922,-0.2188,-0.16467
28737,28920,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,LSSNTXNGIYOPJC-FOCLMDBBSA-N,-4.314,445.48319,-49.96831,751.28567,8.00963,-4053.77673,-0.25616,-0.21138,-4053.8277,-0.23424,-0.19135,5177.462960005,-1670.72524,-0.17842,-0.13564
28738,28921,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,LTUNGYJEJNXQLI-FOCLMDBBSA-N,-3.999,310.2382,-12.96731,545.54347,6.32115,-2155.00773,-0.21791,-0.16535,-2155.017,-0.21623,-0.16589,2548.800407836,-4053.79228,-0.24871,-0.19716
28739,28922,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,LWBULZGIOKUWFH-FOCLMDBBSA-N,-6.235,279.71789,-17.75406,498.68452,5.93659,-1710.44813,-0.20147,-0.15292,-1710.46351,-0.2056,-0.15831,1939.381404678,-1836.65268,-0.16461,-0.11114
28740,28923,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,LXQJEGHSSCGLCW-FOCLMDBBSA-N,-3.582,349.42447,-43.38354,611.7417,6.86443,-2125.29208,-0.21881,-0.16469,-2125.33137,-0.21975,-0.16771,2789.009966159,-1781.32315,-0.16717,-0.12624
28741,28924,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,LXYNLJHGHMRTIX-FOCLMDBBSA-N,-4.308,290.21908,-24.26919,515.93341,6.07815,-1670.7254,-0.17839,-0.13566,-1670.7493,-0.18496,-0.14868,1919.341852993,-1758.41498,-0.20703,-0.15374
28742,28925,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LYBLJHBSQDIWJI-FOCLMDBBSA-N,-3.353,431.48074,-32.69018,725.13201,7.795,-4053.79238,-0.24878,-0.19724,-4053.82382,-0.231,-0.18161,5096.931287182,-3430.36315,-0.23254,-0.18119
28743,28926,c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,LYDNSETYWFSLQJ-FOCLMDBBSA-N,-2.774,316.56489,-43.26383,556.55354,6.41151,-1836.65265,-0.1646,-0.11114,-1836.69885,-0.17834,-0.12948,2375.192769999,-1857.57471,-0.21084,-0.15846
28744,28927,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,LYIOFDCCDDAIDS-FOCLMDBBSA-N,-6.082,311.56069,-42.68503,550.7119,6.36357,-1781.32306,-0.16716,-0.12628,-1781.36951,-0.18138,-0.14628,2182.577569838,-1748.50728,-0.2061,-0.15534
28745,28928,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,LYTBHHVYHFRHQF-FOCLMDBBSA-N,-4.021,287.05961,-13.82029,513.20223,6.05573,-1758.41495,-0.20705,-0.15375,-1758.42546,-0.21121,-0.15985,1895.656923522,-2254.15447,-0.22035,-0.16956
28746,28929,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,LZYVAIDGIXNMCS-FOCLMDBBSA-N,-4.383,395.13726,-34.28248,670.76396,7.34881,-3430.36345,-0.23254,-0.18118,-3430.39756,-0.22446,-0.17415,4157.545636027,-1836.64349,-0.1645,-0.12221
28747,28930,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4,LZZUYBHBZUMVKO-FOCLMDBBSA-N,-5.908,293.81054,-13.39406,524.43299,6.1479,-1857.57474,-0.21081,-0.15844,-1857.58444,-0.21326,-0.16247,2038.792453205,-1891.93748,-0.16501,-0.1192
28748,28931,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MAKICNPVFFVBNQ-FOCLMDBBSA-N,-4.671,299.71898,-23.52045,533.63983,6.22346,-1748.50721,-0.20614,-0.15536,-1748.52682,-0.21182,-0.16314,1982.980553734,-2313.66974,-0.21752,-0.16434
28749,28932,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,MCWATLXUIHQIQC-FOCLMDBBSA-N,-3.573,316.78458,-12.52022,556.05466,6.40741,-2254.15453,-0.22036,-0.16957,-2254.16287,-0.21698,-0.16818,2703.454647638,-4053.75967,-0.25171,-0.20431
28750,28933,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,MCYQBRVIIXWSSF-FOCLMDBBSA-N,-3.8,315.38871,-41.28176,553.0325,6.38261,-1836.64344,-0.1645,-0.12216,-1836.68724,-0.17642,-0.1394,2364.583198644,-2055.86735,-0.2153,-0.16135
28751,28934,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(N)c4N,MCZFZIPQYCAPGA-FOCLMDBBSA-N,-4.493,324.98734,-48.29356,567.58404,6.50203,-1891.93739,-0.16503,-0.11924,-1891.98884,-0.17611,-0.13677,2532.996377937,-4677.17634,-0.25729,-0.21021
28752,28935,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,MDWFVSWKBZHXEA-BUHFOSPRSA-N,-1.112,367.17021,-53.56985,633.98618,7.04698,-2313.66946,-0.21753,-0.16435,-2313.7194,-0.21987,-0.16873,3389.851464459,-1891.94169,-0.15835,-0.11986
28753,28936,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,MDWINPFDVIDXHQ-OUKQBFOZSA-N,-1.131,429.1083,-41.21145,729.35769,7.82967,-4053.75943,-0.25165,-0.20422,-4053.80137,-0.23219,-0.18686,5278.805527162,-3430.36303,-0.23184,-0.18179
28754,28937,O=C(O)c1c(C(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,MEPHOEJCDUCONH-FOCLMDBBSA-N,-3.89,304.09415,-13.90212,537.58414,6.25583,-2055.86742,-0.2153,-0.16133,-2055.87811,-0.21557,-0.16403,2387.747010369,-3430.35644,-0.23608,-0.18158
28755,28938,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,MFMXSLSFDWHWGH-BUHFOSPRSA-N,-1.519,457.03582,-39.0937,772.12921,8.18069,-4677.1763,-0.25725,-0.21017,-4677.21575,-0.23677,-0.19061,6511.766960534,-2011.07682,-0.1875,-0.14189
28756,28939,c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MGHKJMPQBZEXAD-FOCLMDBBSA-N,-3.662,323.60833,-45.98975,563.59224,6.46927,-1891.94164,-0.15836,-0.11983,-1891.99044,-0.17051,-0.13641,2552.775238231,-1781.33527,-0.17152,-0.12409
28757,28940,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,MGPGVIKUAMPXQC-FOCLMDBBSA-N,-3.486,394.89643,-34.07084,669.13541,7.33544,-3430.36323,-0.2318,-0.18167,-3430.39631,-0.22358,-0.17481,4144.697107168,-1836.63713,-0.16602,-0.11858
28758,28941,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,MICFQKUYLHOEQI-FOCLMDBBSA-N,-3.95,409.71492,-45.81023,699.78491,7.58698,-3430.3567,-0.23606,-0.18156,-3430.40363,-0.22618,-0.17345,4076.291183721,-2055.86857,-0.21507,-0.16616
28759,28942,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,MIQTZRFJVIDJPB-FOCLMDBBSA-N,-3.58,300.61081,-41.1581,531.07869,6.20244,-2011.07718,-0.1875,-0.14193,-2011.12069,-0.19537,-0.15147,2540.023149789,-1956.71795,-0.21223,-0.15999
28760,28943,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MJGCTQYBKKMPRJ-FOCLMDBBSA-N,-4.371,308.00881,-36.91697,542.16335,6.29341,-1781.33516,-0.17151,-0.12414,-1781.3751,-0.18219,-0.14005,2229.148096983,-2254.15653,-0.22181,-0.16753
28761,28944,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,MJIUDIXSMNYFJC-FOCLMDBBSA-N,-3.793,317.77505,-45.24633,559.00476,6.43162,-1836.63706,-0.16603,-0.11862,-1836.68632,-0.17828,-0.13786,2340.729612018,-1659.26689,-0.20413,-0.14937
28762,28945,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MJXXZCBLOCIUOC-VAWYXSNFSA-N,-1.416,305.45107,-12.90276,540.27583,6.27792,-2055.86877,-0.21508,-0.16617,-2055.87781,-0.21461,-0.16734,2365.863639609,-1857.56859,-0.21033,-0.15815
28763,28946,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)c(F)c4F,MMDRIKSSRCEGQV-FOCLMDBBSA-N,-6.021,299.09044,-13.86229,532.79208,6.2165,-1956.71801,-0.21224,-0.16001,-1956.72839,-0.21324,-0.16313,2205.794635727,-1860.75999,-0.19405,-0.14941
28764,28947,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,MMIUFAYEZSUIBU-FOCLMDBBSA-N,-5.991,316.6354,-12.54767,556.49114,6.411,-2254.15661,-0.22181,-0.16752,-2254.16497,-0.21847,-0.16644,2703.74446186,-2011.08021,-0.192,-0.14469
28765,28948,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4,MOQKXUXVKDKTCG-FOCLMDBBSA-N,-6.184,280.58909,-13.86377,503.5095,5.97619,-1659.26735,-0.2041,-0.14931,-1659.27819,-0.2105,-0.1578,1758.714449687,-1936.89454,-0.20961,-0.1594
28766,28949,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MPBPNFNFZONKHK-BUHFOSPRSA-N,-2.541,293.41589,-13.42454,522.34127,6.13074,-1857.5686,-0.21034,-0.15818,-1857.5785,-0.21264,-0.16233,2043.657225786,-2055.8653,-0.21402,-0.16336
28767,28950,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,MPYZSWYOSOQWRL-FOCLMDBBSA-N,-6.139,290.14564,-33.99476,515.02552,6.0707,-1860.75997,-0.19406,-0.1494,-1860.79392,-0.19917,-0.15541,2231.581720547,-1857.57071,-0.21195,-0.15595
28768,28951,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,MPZVTSSLISIDJI-FOCLMDBBSA-N,-3.794,300.58824,-39.20418,531.60169,6.20673,-2011.0807,-0.19197,-0.14468,-2011.1197,-0.19765,-0.15255,2526.542552263,-1860.74974,-0.19255,-0.1482
28769,28952,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,MQLNICSLLGVVPX-FOCLMDBBSA-N,-4.149,323.73117,-34.48813,570.20664,6.52356,-1936.89447,-0.20961,-0.1594,-1936.92495,-0.21403,-0.16567,2407.233474532,-1710.42394,-0.1977,-0.14419
28770,28953,c1c(O)c(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,MRDLUDYYEVWCDA-FOCLMDBBSA-N,-3.321,304.23524,-13.90247,537.6544,6.25641,-2055.86535,-0.21402,-0.16334,-2055.87606,-0.21432,-0.16574,2387.437726744,-1857.56647,-0.2081,-0.15489
28771,28954,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,MSICAQALHXMUNO-FOCLMDBBSA-N,-3.65,293.34079,-13.48077,523.56944,6.14081,-1857.57072,-0.21194,-0.15593,-1857.58059,-0.21445,-0.16046,2043.156000147,-1956.72247,-0.21376,-0.16277
28772,28955,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4F,MSPQHXJHYMKPKM-FOCLMDBBSA-N,-5.936,291.86246,-33.95839,517.91498,6.09441,-1860.74969,-0.19252,-0.1482,-1860.78344,-0.19811,-0.15519,2217.661061382,-2055.86072,-0.21543,-0.16396
28773,28956,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,MTBBVMZPLOTZTJ-FOCLMDBBSA-N,-3.467,283.91836,-29.89759,507.48744,6.00883,-1710.42387,-0.19773,-0.14426,-1710.4534,-0.20584,-0.15483,1907.409393282,-1935.91343,-0.18838,-0.14696
28774,28957,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,MTFUGHGAYSMVTH-FOCLMDBBSA-N,-4.528,291.42058,-14.8262,517.57857,6.09165,-1857.56646,-0.20811,-0.15488,-1857.57893,-0.21191,-0.16118,2081.73776476,-1726.03361,-0.17098,-0.12383
28775,28958,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,MTHGAWISROJIFE-BUHFOSPRSA-N,-1.112,300.2865,-13.35674,533.86923,6.22534,-1956.7225,-0.21372,-0.16273,-1956.73191,-0.21395,-0.1645,2181.336319423,-2690.4542,-0.22682,-0.17193
28776,28959,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,MUGPLEBEWIPBDG-FOCLMDBBSA-N,-5.945,305.22642,-13.41486,540.42238,6.27912,-2055.86076,-0.21544,-0.16397,-2055.87047,-0.21443,-0.165,2357.294319369,-2313.67364,-0.21665,-0.16804
28777,28960,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,MVOSRKOSUKEJNJ-FOCLMDBBSA-N,-3.762,295.05838,-38.18831,522.43677,6.13152,-1935.91339,-0.18837,-0.14696,-1935.9536,-0.19483,-0.15458,2399.62441813,-4053.77971,-0.25189,-0.20745
28778,28961,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,MVVVEVPQKDIFBX-FOCLMDBBSA-N,-4.226,301.09887,-33.94473,535.05625,6.23508,-1726.0336,-0.17098,-0.12382,-1726.07073,-0.18469,-0.14175,2046.119715437,-1860.74061,-0.1988,-0.14182
28779,28962,O=S(=O)(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MWAPYQYEBYZYIE-FOCLMDBBSA-N,-3.636,412.60546,-70.97238,702.06205,7.60566,-2690.45383,-0.22682,-0.17188,-2690.52084,-0.22775,-0.17417,4374.852739165,-4677.15571,-0.25145,-0.20477
28780,28963,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,MWIUGIRLQPSKSC-FOCLMDBBSA-N,-4.167,371.2728,-53.48892,644.39851,7.13243,-2313.67328,-0.21666,-0.16804,-2313.72201,-0.21921,-0.17251,3341.324181873,-2690.44794,-0.22473,-0.17348
28781,28964,O=S(=O)(O)c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,MWNMVAMTVDYZFO-FOCLMDBBSA-N,-3.725,426.86352,-35.95988,740.05525,7.91747,-4053.77968,-0.25186,-0.2074,-4053.81553,-0.23294,-0.18982,5439.624894388,-1936.90412,-0.21214,-0.16321
28782,28965,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,MWOLUULTGRNMAO-FOCLMDBBSA-N,-4.001,293.27755,-38.88514,520.2559,6.11362,-1860.74046,-0.1988,-0.14183,-1860.77994,-0.20328,-0.15127,2210.048838122,-2806.94468,-0.22591,-0.172
28783,28966,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,MYIPCOFINKQFCI-CCEZHUSRSA-N,-1.61,454.09638,-40.95718,762.3012,8.10003,-4677.15565,-0.25146,-0.20478,-4677.19725,-0.23619,-0.1909,6761.991474716,-4677.14788,-0.24056,-0.19312
28784,28967,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,MYSRPOYZXSEGTI-BUHFOSPRSA-N,-1.576,413.48986,-73.11348,701.81905,7.60367,-2690.44738,-0.22473,-0.17346,-2690.51623,-0.2256,-0.17584,4385.89137953,-1956.71417,-0.21066,-0.15924
28785,28968,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,NEYIAXFHTHPLFO-BUHFOSPRSA-N,-1.581,325.66828,-33.43073,575.34776,6.56575,-1936.9041,-0.2121,-0.1631,-1936.93248,-0.21494,-0.16787,2349.259336091,-1891.93863,-0.16541,-0.11817
28786,28969,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,NHHLCLSLKZVFPC-FOCLMDBBSA-N,-6.199,367.3947,-36.65884,638.17869,7.08139,-2806.94467,-0.22589,-0.17202,-2806.98182,-0.22025,-0.16827,3085.99777421,-3430.35519,-0.24349,-0.1943
28787,28970,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,NHJOJCAPFHMAFR-CCEZHUSRSA-N,-2.586,461.60113,-42.98154,765.65204,8.12753,-4677.14771,-0.2406,-0.19313,-4677.19174,-0.22906,-0.18356,6608.220374968,-3430.35041,-0.24358,-0.19428
28788,28971,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,NHKGWFFQBXKWOS-FOCLMDBBSA-N,-3.424,298.01341,-14.8203,527.54463,6.17344,-1956.71416,-0.21066,-0.15924,-1956.72627,-0.21233,-0.16325,2224.06985215,-1710.41955,-0.19408,-0.14817
28789,28972,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,NHQWSGSGCTWNQX-FOCLMDBBSA-N,-6.097,325.79529,-48.97451,569.76882,6.51996,-1891.93854,-0.16543,-0.11818,-1891.99195,-0.17756,-0.1373,2511.565862295,-1758.41872,-0.20669,-0.15587
28790,28973,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,NHUUFVPDKXRDIR-FOCLMDBBSA-N,-4.884,390.49561,-36.64916,658.21427,7.24582,-3430.35539,-0.24357,-0.19437,-3430.39223,-0.22919,-0.18127,4292.558878805,-1956.71355,-0.2107,-0.15917
28791,28974,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,NIAKSCHCTUHNDO-FOCLMDBBSA-N,-3.884,390.29842,-34.73798,659.30668,7.25478,-3430.35067,-0.24358,-0.19431,-3430.385,-0.22794,-0.18154,4385.169904949,-1956.71291,-0.21271,-0.15967
28792,28975,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,NIDYZVSZYNICHE-FOCLMDBBSA-N,-3.603,284.01168,-28.63819,506.97637,6.00464,-1710.41947,-0.19411,-0.1481,-1710.44783,-0.2013,-0.15838,1911.54051093,-4677.17623,-0.26284,-0.21663
28793,28976,O=C(O)c1c(C(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,NJEKSQXKZDQAQU-FOCLMDBBSA-N,-4.641,286.92637,-13.43722,513.47301,6.05796,-1758.4187,-0.20668,-0.15588,-1758.42899,-0.21117,-0.16213,1904.672135891,-2313.67722,-0.21991,-0.16949
28794,28977,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,NLMHBVFNIFYIES-FOCLMDBBSA-N,-3.743,297.98404,-14.33621,528.14751,6.17839,-1956.71355,-0.21066,-0.15905,-1956.725,-0.21264,-0.1633,2228.143751411,-1785.58924,-0.19058,-0.14912
28795,28978,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4F,NNNGRCBYCLAAFT-FOCLMDBBSA-N,-5.923,298.68211,-13.39435,529.7045,6.19116,-1956.71291,-0.21272,-0.15971,-1956.72294,-0.21396,-0.163,2212.270702038,-1781.33283,-0.16314,-0.12382
28796,28979,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,NOOUQVKHLNDOAH-CCEZHUSRSA-N,-2.65,472.03736,-51.58672,778.4952,8.23294,-4677.1762,-0.26282,-0.21662,-4677.23038,-0.24096,-0.19502,6580.39335851,-4677.18701,-0.26307,-0.21446
28797,28980,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,NOOZGGGISGQKHB-FOCLMDBBSA-N,-3.459,373.44825,-54.37551,648.21948,7.16379,-2313.67694,-0.21995,-0.16955,-2313.72647,-0.22046,-0.17207,3274.969321446,-1860.75275,-0.19403,-0.15498
28798,28981,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,NPKSLBGMAKFVDF-FOCLMDBBSA-N,-2.675,287.75596,-30.04381,513.18384,6.05558,-1785.58922,-0.19053,-0.14912,-1785.61895,-0.19813,-0.1581,2054.167467908,-5300.55691,-0.25753,-0.21244
28799,28982,Nc1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,NPUHPJSJOGZSCJ-FOCLMDBBSA-N,-4.3,307.8469,-38.58004,541.28051,6.28617,-1781.3328,-0.16315,-0.12382,-1781.37481,-0.17414,-0.13977,2224.908562237,-1670.73227,-0.18105,-0.12698
28800,28983,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,NQXHLFYZKMWSMT-FOCLMDBBSA-N,-5.604,469.15521,-44.63344,786.19114,8.29609,-4677.18702,-0.26309,-0.21446,-4677.23284,-0.2392,-0.19192,6394.639676969,-1956.71767,-0.21171,-0.16203
28801,28984,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,NQYUMGITSZQEDC-FOCLMDBBSA-N,-4.939,289.43905,-32.90253,513.84107,6.06098,-1860.75269,-0.19403,-0.15494,-1860.78487,-0.19669,-0.15877,2248.759246466,-2011.05064,-0.19189,-0.14117
28802,28985,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,NRHJRMKDNQCLKG-FOCLMDBBSA-N,-3.696,490.08966,-44.53708,825.02524,8.6148,-5300.55719,-0.25752,-0.21241,-5300.60364,-0.23783,-0.19351,7944.477347194,-1857.566,-0.20993,-0.15525
28803,28986,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(O)c4O,NRHXJFMASKZYDO-FOCLMDBBSA-N,-4.175,291.08584,-27.74946,519.273,6.10555,-1670.73231,-0.18101,-0.12695,-1670.76113,-0.19255,-0.14183,1911.513016512,-1891.93845,-0.15083,-0.12096
28804,28987,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,NSLCFTINZLOWPV-FOCLMDBBSA-N,-3.568,299.21712,-13.82029,531.73377,6.20782,-1956.71769,-0.21172,-0.16204,-1956.72818,-0.2127,-0.1648,2203.392621411,-4677.19075,-0.26101,-0.21689
28805,28988,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,NSZPTFJKLHSRMF-FOCLMDBBSA-N,-3.513,303.73582,-48.11817,536.52575,6.24714,-2011.05099,-0.19187,-0.14111,-2011.10241,-0.19949,-0.15169,2512.880700334,-1936.89402,-0.20916,-0.15622
28806,28989,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,NTIABNKUCLDAOW-FOCLMDBBSA-N,-3.769,292.16181,-13.91695,519.39801,6.10658,-1857.56602,-0.20999,-0.15521,-1857.57705,-0.21316,-0.16082,2066.070931738,-2155.01421,-0.21768,-0.16561
28807,28990,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,NTSUVJXPMNLOPW-FOCLMDBBSA-N,-4.537,324.65427,-47.86958,565.95505,6.48866,-1891.93835,-0.15085,-0.12092,-1891.99131,-0.16408,-0.13871,2543.485578063,-4677.19595,-0.25399,-0.20726
28808,28991,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,NTUXLUWMVGQCTG-FOCLMDBBSA-N,-4.727,473.48398,-46.40566,814.67315,8.52984,-4677.19068,-0.261,-0.21686,-4677.23787,-0.23789,-0.19514,6465.802557005,-1836.64173,-0.16994,-0.1158
28809,28992,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,NVQOKIBSDTYIOC-FOCLMDBBSA-N,-6.079,321.54153,-33.65242,564.9992,6.48082,-1936.8939,-0.20918,-0.1562,-1936.92425,-0.21507,-0.16337,2463.834465703,-2125.29063,-0.21711,-0.16595
28810,28993,Oc1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,NXUHAHDEXIAYHF-FOCLMDBBSA-N,-3.475,310.64456,-13.42848,547.70673,6.3389,-2155.0143,-0.2177,-0.16559,-2155.02405,-0.21614,-0.16617,2539.855642174,-4053.77986,-0.24712,-0.19386
28811,28994,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,NYHBBGMMEMJSMP-FOCLMDBBSA-N,-4.811,461.78335,-37.2602,779.62855,8.24224,-4677.19565,-0.25403,-0.20729,-4677.23227,-0.23659,-0.19054,6513.052598131,-2690.4483,-0.22427,-0.1728
28812,28995,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,OAADVNQGWGOZFD-OUKQBFOZSA-N,-0.968,317.94534,-44.65822,558.43255,6.42693,-1836.64165,-0.16995,-0.11584,-1836.69045,-0.18522,-0.13503,2356.148618434,-4053.76452,-0.25406,-0.20435
28813,28996,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,OAFMVVJTPUSRPT-CCEZHUSRSA-N,-1.566,349.37479,-43.71395,611.73914,6.8644,-2125.29052,-0.21707,-0.16592,-2125.32965,-0.21829,-0.16933,2786.759842451,-2055.8668,-0.21728,-0.16168
28814,28997,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OBCJFPUZRUMIQO-BUHFOSPRSA-N,-0.931,441.79191,-44.14701,744.27447,7.95209,-4053.77985,-0.24716,-0.19391,-4053.82409,-0.23175,-0.18017,5119.61702115,-1758.41816,-0.2064,-0.15132
28815,28998,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,OBQBXLCKHGCSJS-FOCLMDBBSA-N,-3.984,414.77107,-72.28681,710.07427,7.67142,-2690.44772,-0.22433,-0.17277,-2690.51569,-0.22593,-0.17575,4407.630833965,-3430.36874,-0.2374,-0.18498
28816,28999,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,ODGICHVMXBWFEQ-FOCLMDBBSA-N,-4.709,437.20611,-46.72147,732.85356,7.85836,-4053.7645,-0.25407,-0.20438,-4053.81285,-0.23453,-0.18646,5279.574500981,-1726.01734,-0.17343,-0.13591
28817,29000,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,OEEIPJJDSKNGDV-FOCLMDBBSA-N,-6.22,304.82321,-13.0557,539.59239,6.27231,-2055.86689,-0.21727,-0.16166,-2055.87616,-0.21701,-0.16354,2370.291387199,-1781.32963,-0.16662,-0.12885
28818,29001,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,OEPSXYJPTBBFCI-BUHFOSPRSA-N,-1.571,286.31306,-14.30066,511.9967,6.04584,-1758.41814,-0.20639,-0.15131,-1758.42953,-0.21131,-0.15859,1911.430416125,-5300.5725,-0.26339,-0.21715
28819,29002,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,OESMXLVFNFTJGN-FOCLMDBBSA-N,-4.186,399.46898,-34.64342,681.33129,7.43553,-3430.36886,-0.23747,-0.18507,-3430.40296,-0.22546,-0.17518,4063.897875424,-1635.27888,-0.20055,-0.14982
28820,29003,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,OGEAHYGIBQYPJQ-FOCLMDBBSA-N,-4.319,301.53889,-34.12933,534.26273,6.22857,-1726.01725,-0.17342,-0.1359,-1726.05407,-0.18333,-0.15331,2059.249256737,-4677.17779,-0.26324,-0.21833
28821,29004,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,OGFBUWNMVRAKDA-FOCLMDBBSA-N,-5.599,309.18364,-39.02222,545.83483,6.32354,-1781.32958,-0.16661,-0.12886,-1781.37117,-0.17899,-0.14651,2206.996190568,-1726.03424,-0.17856,-0.12717
28822,29005,Fc1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,OJVFEIKUWOZLFO-FOCLMDBBSA-N,-5.873,492.76063,-45.09483,831.31446,8.66641,-5300.57316,-0.26344,-0.21724,-5300.62005,-0.24033,-0.19508,7740.245882943,-2125.28796,-0.21424,-0.1599
28823,29006,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,OKXJYBCVMXGFDO-FOCLMDBBSA-N,-4.079,276.68552,-15.59112,495.43356,5.90991,-1635.27936,-0.20053,-0.14983,-1635.29246,-0.20701,-0.15791,1785.08563554,-1956.72179,-0.21236,-0.16194
28824,29007,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,OLNQDQWBSKBHJI-FOCLMDBBSA-N,-3.328,476.9552,-52.9234,787.67265,8.30825,-4677.17783,-0.26321,-0.21829,-4677.23387,-0.23948,-0.1955,6458.242047872,-1781.33255,-0.16208,-0.12236
28825,29008,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4,OOPTZGSGHSBTBY-FOCLMDBBSA-N,-4.921,298.88766,-32.57639,528.71969,6.18308,-1726.03422,-0.17856,-0.12712,-1726.06766,-0.18776,-0.14183,2070.509720538,-1936.90331,-0.21019,-0.15609
28826,29009,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,OPAGMNWPLRUZQV-FOCLMDBBSA-N,-3.844,343.99054,-43.04778,598.29271,6.75405,-2125.28785,-0.21424,-0.15989,-2125.32774,-0.21889,-0.16594,2908.93225422,-4053.75697,-0.25048,-0.20233
28827,29010,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,OQSJCXODYMUSIP-FOCLMDBBSA-N,-4.543,298.90205,-13.39369,530.42304,6.19706,-1956.72183,-0.21233,-0.16189,-1956.7319,-0.21388,-0.16526,2216.671655322,-2313.68324,-0.21796,-0.16335
28828,29011,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,OQSRAEMRCBIERK-BUHFOSPRSA-N,-1.112,309.04916,-39.4507,544.80661,6.3151,-1781.33248,-0.16216,-0.12228,-1781.37546,-0.17515,-0.13973,2205.553778347,-2055.86662,-0.21561,-0.16437
28829,29012,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,ORBZONMDLTXNOC-FOCLMDBBSA-N,-4.198,321.41665,-31.62939,564.63034,6.47779,-1936.90317,-0.21022,-0.1561,-1936.93127,-0.21686,-0.16336,2451.934375126,-1860.74254,-0.19103,-0.15388
28830,29013,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,ORTLQFPZZARZOL-FOCLMDBBSA-N,-3.883,425.09482,-40.08832,726.72389,7.80806,-4053.7569,-0.25048,-0.20232,-4053.79775,-0.23316,-0.18663,5403.565370741,-1857.56331,-0.20951,-0.15517
28831,29014,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,ORZUHUMYTMZMPG-FOCLMDBBSA-N,-2.76,367.73035,-51.45003,633.76745,7.04519,-2313.68276,-0.21791,-0.16335,-2313.73024,-0.22214,-0.16866,3411.705850462,-5923.96447,-0.27475,-0.2317
28832,29015,O=S(=O)(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,OUZLFSFIWRQRQM-FOCLMDBBSA-N,-2.849,305.64801,-13.33781,541.28572,6.28621,-2055.86664,-0.2156,-0.16436,-2055.87614,-0.21467,-0.16521,2352.367087449,-4053.77934,-0.2553,-0.20762
28833,29016,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,OVNHLDRGLBTBMC-FOCLMDBBSA-N,-4.567,291.52423,-35.19758,517.09941,6.08772,-1860.74244,-0.19106,-0.15383,-1860.77705,-0.19509,-0.15905,2233.339310404,-1857.56871,-0.21074,-0.15806
28834,29017,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,OXJNZJGKDNJAGM-FOCLMDBBSA-N,-3.703,292.10116,-13.45791,520.37893,6.11463,-1857.56333,-0.20955,-0.15522,-1857.57355,-0.21296,-0.1609,2072.419670781,-1935.90305,-0.18433,-0.14216
28835,29018,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,OXNZIWTYYMZDNV-FOCLMDBBSA-N,-4.33,520.95217,-48.02123,854.60153,8.85752,-5923.96415,-0.27478,-0.23161,-5924.01516,-0.24664,-0.2048,9265.024905087,-3430.35462,-0.23556,-0.18059
28836,29019,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,OYKFBMDBHJLOMC-FOCLMDBBSA-N,-4.171,427.23104,-36.38154,716.14554,7.72125,-4053.77947,-0.25532,-0.20767,-4053.81598,-0.23387,-0.1876,5213.028165724,-1836.64322,-0.16638,-0.12276
28837,29020,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,OZSCMJYKCWRINL-FOCLMDBBSA-N,-3.835,293.31876,-13.39486,522.66748,6.13341,-1857.56873,-0.21075,-0.15806,-1857.57863,-0.21318,-0.16231,2044.262576051,-1781.33937,-0.15935,-0.12534
28838,29021,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,PBXCBEDUCPZGAQ-FOCLMDBBSA-N,-1.624,297.84633,-38.76562,529.07312,6.18598,-1935.90305,-0.18434,-0.1422,-1935.94442,-0.1942,-0.15409,2371.643436854,-4677.17963,-0.24597,-0.19665
28839,29022,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,PCCRDQQSJGWYDA-FOCLMDBBSA-N,-4.294,405.17006,-44.01619,688.13865,7.4914,-3430.3549,-0.23552,-0.1805,-3430.39963,-0.22684,-0.17333,4177.841345382,-1947.23857,-0.16349,-0.11749
28840,29023,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,PCGNWMVGAGZIAO-BUHFOSPRSA-N,-0.923,314.59562,-39.5492,551.14497,6.36712,-1836.6432,-0.16641,-0.12277,-1836.68367,-0.17615,-0.13813,2391.364811941,-1860.76306,-0.19243,-0.14898
28841,29024,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,PCIPPJBCNFADAL-FOCLMDBBSA-N,-4.035,306.54311,-35.67848,538.5447,6.26371,-1781.33933,-0.15933,-0.12531,-1781.37679,-0.16984,-0.14054,2233.985939939,-1785.59275,-0.19357,-0.14416
28842,29025,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,PCJSBAUYLDKJDW-FOCLMDBBSA-N,-4.176,458.90082,-37.58188,754.60366,8.03686,-4677.17956,-0.24599,-0.19667,-4677.21683,-0.23293,-0.18411,6459.128143821,-2011.06508,-0.19195,-0.14283
28843,29026,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,PDACMWNGAKZMJD-FOCLMDBBSA-N,-3.957,334.17505,-52.51748,581.22,6.61394,-1947.23843,-0.1635,-0.11747,-1947.29479,-0.17592,-0.13613,2686.638868141,-1935.91787,-0.18875,-0.14651
28844,29027,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,PDJVWDAEPWBJGW-CCEZHUSRSA-N,-1.567,290.58659,-31.93843,516.8644,6.08579,-1860.7631,-0.19244,-0.14897,-1860.79461,-0.19833,-0.15546,2219.041800168,-1836.62469,-0.16665,-0.12574
28845,29028,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,PDPMNDAHTMMJIR-FOCLMDBBSA-N,-4.213,287.97302,-33.17154,514.84932,6.06925,-1785.59275,-0.19357,-0.14419,-1785.62672,-0.20154,-0.15465,2049.523736478,-4677.17717,-0.25421,-0.20792
28846,29029,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,PFFYIKBITKVDTE-FOCLMDBBSA-N,-4.3,302.18868,-43.64962,533.58861,6.22304,-2011.06543,-0.19195,-0.14286,-2011.11093,-0.19853,-0.15205,2520.308211267,-1785.60719,-0.19988,-0.14826
28847,29030,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,PGFZDNCINASMRK-FOCLMDBBSA-N,-3.89,295.13559,-31.86818,522.34694,6.13078,-1935.9179,-0.18876,-0.14646,-1935.9508,-0.19498,-0.15477,2399.321915653,-5300.59469,-0.2682,-0.2239
28848,29031,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,PHEDMOOKDROIIR-FOCLMDBBSA-N,-6.205,319.56736,-46.0936,561.37817,6.4511,-1836.62457,-0.16664,-0.12571,-1836.67504,-0.18046,-0.14539,2349.953672085,-2690.45826,-0.22614,-0.17101
28849,29032,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,PICFCMVNMQPPKY-FOCLMDBBSA-N,-4.282,469.92436,-45.77464,776.81804,8.21917,-4677.17701,-0.25421,-0.20791,-4677.22389,-0.23516,-0.1901,6426.255560115,-1860.73504,-0.19351,-0.1459
28850,29033,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(c4)C(=O)O,PIKZAFZNOTTWOF-FOCLMDBBSA-N,-3.603,285.26888,-26.46592,507.9067,6.01227,-1785.60722,-0.19985,-0.14823,-1785.63288,-0.20548,-0.15508,2075.624329617,-2161.38711,-0.18015,-0.1404
28851,29034,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,PJFSWRBBFLTIMA-FOCLMDBBSA-N,-3.703,504.33296,-49.48513,835.32721,8.69934,-5300.59532,-0.26825,-0.22397,-5300.64688,-0.24444,-0.20018,7826.375714247,-2125.28825,-0.21489,-0.16412
28852,29035,c1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,PKUZPXIFXAFSTK-FOCLMDBBSA-N,-3.555,413.3481,-71.11995,701.59752,7.60185,-2690.45777,-0.2261,-0.171,-2690.52481,-0.22784,-0.17403,4415.908435062,-2690.45228,-0.2236,-0.17184
28853,29036,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,PMADTPMXGNTLGT-VAWYXSNFSA-N,-0.977,293.81233,-41.27343,521.9917,6.12787,-1860.73491,-0.19352,-0.14591,-1860.77759,-0.19961,-0.1553,2205.451403198,-4677.17272,-0.24953,-0.19796
28854,29037,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,PMJGIVQQOARKEB-FOCLMDBBSA-N,-6.052,310.56419,-45.93927,546.07904,6.32555,-2161.38715,-0.18016,-0.14042,-2161.43724,-0.18963,-0.15129,2883.677233125,-2002.54625,-0.15984,-0.11551
28855,29038,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,PMKYYXIUWAVYDB-FOCLMDBBSA-N,-4.294,346.99496,-43.27286,604.92828,6.80851,-2125.28815,-0.21491,-0.16413,-2125.32704,-0.21778,-0.16868,2836.099690867,-2055.86374,-0.21614,-0.1623
28856,29039,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,PNAOEJGTQRUZGB-FOCLMDBBSA-N,-4.377,415.44867,-72.31043,708.27134,7.65662,-2690.45176,-0.22363,-0.17186,-2690.51966,-0.22591,-0.17545,4448.433938637,-1836.64072,-0.16799,-0.11663
28857,29040,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,PPSFSSILCKVNSK-FOCLMDBBSA-N,-4.444,473.21093,-48.93674,789.9125,8.32663,-4677.17267,-0.24956,-0.19799,-4677.22375,-0.23472,-0.18403,6390.609893212,-3430.35571,-0.23502,-0.18212
28858,29041,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,PPVJWLXPNOWBLN-FOCLMDBBSA-N,-2.949,340.78181,-55.14548,589.22162,6.67961,-2002.54617,-0.15984,-0.11552,-2002.60438,-0.17273,-0.13346,2871.544226892,-2502.05938,-0.22006,-0.16903
28859,29042,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,PQJQCTBLCCMZQL-FOCLMDBBSA-N,-4.094,305.80275,-14.26433,542.39309,6.2953,-2055.86373,-0.2161,-0.16225,-2055.87414,-0.21457,-0.16291,2337.389917722,-1836.63332,-0.15761,-0.12246
28860,29043,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4C(=O)O,PSCQWEYCNJIXSJ-FOCLMDBBSA-N,-3.358,316.98086,-43.92529,556.02158,6.40714,-1836.64063,-0.16797,-0.11665,-1836.68786,-0.17949,-0.13414,2373.801076096,-3430.35849,-0.24164,-0.19049
28861,29044,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,PSLMETUYJWPODM-FOCLMDBBSA-N,-2.687,409.60824,-45.69738,700.53124,7.5931,-3430.35596,-0.23495,-0.18207,-3430.40225,-0.22512,-0.17412,4068.211941194,-1857.57044,-0.20897,-0.15328
28862,29045,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,PVIQKKXGUISYPL-BUHFOSPRSA-N,-1.548,390.25287,-62.83622,666.07862,7.31036,-2502.05886,-0.22005,-0.16903,-2502.11729,-0.22168,-0.17294,3899.613687849,-4677.19866,-0.25813,-0.21105
28863,29046,c1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,PWSMUBMUIHIGMR-FOCLMDBBSA-N,-5.746,316.92398,-44.05218,555.4705,6.40262,-1836.63324,-0.15762,-0.12242,-1836.68195,-0.16978,-0.13977,2373.173597239,-2125.27658,-0.21143,-0.16131
28864,29047,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,PWWQGZSNCHTCBO-FOCLMDBBSA-N,-4.143,397.38037,-39.34466,674.79141,7.38186,-3430.3587,-0.24159,-0.19042,-3430.3986,-0.22943,-0.17948,4290.186993645,-3430.35991,-0.24064,-0.19061
28865,29048,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,PXZRNYAUGJYTRF-FOCLMDBBSA-N,-5.91,292.05137,-15.22322,519.93923,6.11102,-1857.57041,-0.20898,-0.15328,-1857.58301,-0.21218,-0.15926,2063.649410881,-1956.71834,-0.21146,-0.15911
28866,29049,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,PYHIHYFXAVMXSU-FOCLMDBBSA-N,-3.556,466.39779,-38.17317,791.97735,8.34358,-4677.19889,-0.25818,-0.21112,-4677.23662,-0.23686,-0.1913,6398.094904984,-2155.01006,-0.21732,-0.16581
28867,29050,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,PZMALCZKLWNVFG-FOCLMDBBSA-N,-3.998,345.29579,-43.58717,602.93815,6.79218,-2125.27645,-0.21142,-0.16134,-2125.31648,-0.21588,-0.16807,2933.765949092,-2313.67463,-0.22018,-0.16609
28868,29051,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,PZXQTMYVRGKWJJ-FOCLMDBBSA-N,-4.331,402.24538,-42.03298,685.12879,7.4667,-3430.36022,-0.24062,-0.19057,-3430.40265,-0.2279,-0.17907,4214.876069616,-1857.56752,-0.2112,-0.15767
28869,29052,O=C(O)c(c1)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,PZZMCUSNGKFPLI-FOCLMDBBSA-N,-4.036,297.69049,-14.38352,526.86864,6.16789,-1956.71836,-0.21155,-0.15929,-1956.73009,-0.2136,-0.16359,2237.895277876,-1781.33527,-0.17547,-0.12518
28870,29053,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,QDIUDGBYYYTMRK-FOCLMDBBSA-N,-2.574,310.98176,-13.86689,548.86502,6.34841,-2155.01009,-0.21732,-0.16578,-2155.02028,-0.21515,-0.16574,2525.194672955,-2502.05713,-0.22079,-0.16959
28871,29054,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,QFFRFMDZWWZOMR-FOCLMDBBSA-N,-3.467,369.84511,-54.04082,639.43357,7.09169,-2313.67435,-0.22024,-0.16619,-2313.725,-0.22139,-0.16952,3306.702218731,-1726.02964,-0.17018,-0.13126
28872,29055,O=C(O)c1c(C(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,QIFWRRKTZJQECC-FOCLMDBBSA-N,-4.11,292.68271,-12.5892,520.78373,6.11795,-1857.56754,-0.21121,-0.15767,-1857.57661,-0.21432,-0.16256,2062.143741748,-2125.2897,-0.2137,-0.16014
28873,29056,c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,QJBOGXQXQSMNQQ-FOCLMDBBSA-N,-2.83,308.06671,-36.64552,542.53685,6.29648,-1781.3352,-0.17547,-0.12519,-1781.37344,-0.18715,-0.14111,2216.335752903,-1748.50885,-0.20769,-0.15376
28874,29057,Oc1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,QJRQMEUGQVMPJR-FOCLMDBBSA-N,-3.466,390.4527,-64.76426,666.31575,7.3123,-2502.05671,-0.22075,-0.16951,-2502.1179,-0.22236,-0.1731,3868.173813797,-1857.56707,-0.20939,-0.15568
28875,29058,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QKYRYJIIHYLPGO-FOCLMDBBSA-N,-2.682,300.02599,-33.11212,531.44747,6.20547,-1726.0296,-0.17017,-0.13124,-1726.06395,-0.18107,-0.14736,2065.691154901,-2055.85839,-0.21506,-0.16403
28876,29059,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,QNPWAEDUZOOVHG-FOCLMDBBSA-N,-5.856,345.45443,-42.51463,601.97646,6.78428,-2125.28954,-0.21368,-0.16014,-2125.32807,-0.21887,-0.16603,2923.232123647,-1936.8848,-0.20808,-0.15617
28877,29060,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,QOTVQDZSKPJNDU-FOCLMDBBSA-N,-4.585,299.78269,-23.12503,534.2719,6.22865,-1748.50875,-0.20767,-0.15375,-1748.52845,-0.21284,-0.161,1984.962513814,-1836.64036,-0.16674,-0.11522
28878,29061,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,QPXLGCNUXMZLOL-FOCLMDBBSA-N,-6.17,292.82825,-14.72987,521.46794,6.12357,-1857.56705,-0.20936,-0.15563,-1857.57875,-0.21196,-0.16046,2047.320011551,-1781.32831,-0.16266,-0.12744
28879,29062,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,QSRBKKBFAAZKNB-FOCLMDBBSA-N,-1.626,305.2297,-12.94006,540.74255,6.28175,-2055.85842,-0.21507,-0.16401,-2055.86736,-0.21416,-0.16512,2363.402865286,-2806.94711,-0.23076,-0.18067
28880,29063,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,QTGGFZYEXMZVCS-FOCLMDBBSA-N,-5.95,321.80037,-35.53714,565.56767,6.48549,-1936.88467,-0.2081,-0.1562,-1936.91709,-0.21322,-0.16318,2463.416762508,-2806.94045,-0.22394,-0.17028
28881,29064,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4O,QTPWYGQEZRJAAA-FOCLMDBBSA-N,-4.597,318.18903,-44.71862,558.8367,6.43025,-1836.64024,-0.16673,-0.11524,-1836.6885,-0.18107,-0.13391,2354.022376319,-1785.58402,-0.19714,-0.13933
28882,29065,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,QTZYUHWYTAAKQC-FOCLMDBBSA-N,-4.1,309.02077,-39.74162,544.47067,6.31235,-1781.32825,-0.16266,-0.1274,-1781.37158,-0.17494,-0.14431,2220.377425689,-1935.91666,-0.18709,-0.14633
28883,29066,Nc1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,QURCJSQJYLFVQD-FOCLMDBBSA-N,-4.721,355.31828,-30.88647,610.72675,6.8561,-2806.94703,-0.23076,-0.18067,-2806.97749,-0.22322,-0.17429,3312.569489814,-1935.90778,-0.1857,-0.13747
28884,29067,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,QUVVSLNYTZSEQP-FOCLMDBBSA-N,-1.614,362.8477,-33.9049,626.85464,6.98845,-2806.94045,-0.22389,-0.17022,-2806.97372,-0.21936,-0.16807,3250.826845121,-1781.34021,-0.16643,-0.12637
28885,29068,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,QVTODOPOFWHDQL-FOCLMDBBSA-N,-4.206,289.05479,-35.68962,516.07971,6.07935,-1785.58393,-0.19714,-0.1393,-1785.62026,-0.20506,-0.15073,2047.804414023,-5300.55712,-0.25301,-0.20217
28886,29069,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,QWQLQZPGJFSJNO-FOCLMDBBSA-N,-4.284,295.49755,-35.97385,524.04672,6.14473,-1935.91668,-0.18711,-0.14635,-1935.95428,-0.19453,-0.15447,2386.976076343,-4677.14819,-0.24128,-0.19299
28887,29070,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,QWRMGCBINXCMFU-FOCLMDBBSA-N,-5.714,297.90801,-43.52608,529.11845,6.18635,-1935.90777,-0.18571,-0.13749,-1935.9542,-0.19683,-0.15038,2360.292062588,-1785.58928,-0.19508,-0.1527
28888,29071,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,QWZNIKAKQGCSLT-CCEZHUSRSA-N,-2.886,306.77474,-34.52745,539.68768,6.27309,-1781.34019,-0.16645,-0.12636,-1781.37611,-0.17702,-0.14185,2215.829090582,-2055.85903,-0.21397,-0.16168
28889,29072,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,QYBIYPPNSSOFCK-FOCLMDBBSA-N,-5.772,494.05087,-45.42909,825.05363,8.61503,-5300.55733,-0.25303,-0.20218,-5300.60307,-0.23567,-0.188,7737.911152718,-1936.90551,-0.21276,-0.1583
28890,29073,c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,QYQQFYQMBJMKEJ-FOCLMDBBSA-N,-5.025,461.92585,-42.97001,765.40017,8.12547,-4677.148,-0.24129,-0.19299,-4677.19269,-0.22989,-0.1834,6611.293145074,-1936.9035,-0.21108,-0.15977
28891,29074,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4F,QZEOVTSECRBWNI-FOCLMDBBSA-N,-6.078,286.67599,-28.12608,510.23523,6.03138,-1785.58924,-0.19507,-0.15283,-1785.61603,-0.19968,-0.15895,2074.277103185,-1857.56386,-0.20863,-0.15735
28892,29075,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,QZHSTAIMGZGMJR-FOCLMDBBSA-N,-4.283,304.75461,-14.75204,539.35225,6.27034,-2055.85901,-0.21395,-0.16163,-2055.8705,-0.21314,-0.16326,2359.206685624,-2502.0674,-0.22192,-0.16695
28893,29076,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4,RAVSVWHAUGPUMP-FOCLMDBBSA-N,-4.442,323.6085,-32.15813,569.94085,6.52137,-1936.90538,-0.21274,-0.15828,-1936.93373,-0.21717,-0.16388,2404.544715176,-1726.02266,-0.18031,-0.1316
28894,29077,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,RAWLAEZWEKSQEV-FOCLMDBBSA-N,-3.761,323.53481,-32.53761,569.91057,6.52113,-1936.90343,-0.2111,-0.15979,-1936.93169,-0.21592,-0.16593,2400.559619167,-1956.72232,-0.21233,-0.15755
28895,29078,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,RDNZFWUGHINKGA-BUHFOSPRSA-N,-1.569,292.26841,-13.90174,519.82356,6.11007,-1857.56385,-0.20864,-0.15735,-1857.57486,-0.21186,-0.16262,2065.845655804,-2313.66267,-0.21458,-0.16152
28896,29079,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,REDPISRFKNSDAO-FOCLMDBBSA-N,-6.101,390.39683,-62.81166,666.70358,7.31549,-2502.06682,-0.22193,-0.16696,-2502.1261,-0.2242,-0.17109,3899.052282876,-1781.34509,-0.15915,-0.11815
28897,29080,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,REQGAVUKWCWNRG-OUKQBFOZSA-N,-1.131,300.33595,-33.23425,531.46943,6.20565,-1726.02261,-0.18032,-0.13163,-1726.0587,-0.18952,-0.14734,2064.033319425,-1659.2637,-0.20365,-0.15105
28898,29081,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,RFSJKBFYKAPZDZ-FOCLMDBBSA-N,-4.627,298.30852,-14.82354,529.22925,6.18726,-1956.72233,-0.21233,-0.15754,-1956.73428,-0.21392,-0.16169,2219.421255848,-2125.28039,-0.21264,-0.16023
28899,29082,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,RGFFCTSCYWLRDI-CCEZHUSRSA-N,-2.877,364.09055,-52.76539,624.72824,6.971,-2313.66239,-0.21454,-0.16146,-2313.71194,-0.21825,-0.16802,3473.652830731,-1956.71562,-0.21345,-0.1625
28900,29083,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,RHZRUKRIAQMQBV-FOCLMDBBSA-N,-2.947,307.38347,-38.08115,541.11116,6.28478,-1781.3451,-0.15906,-0.11824,-1781.38626,-0.1723,-0.13535,2226.225186487,-1710.4338,-0.20137,-0.15226
28901,29084,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,RIFFIYBBSFFAMU-FOCLMDBBSA-N,-3.465,279.91214,-13.05706,500.97564,5.95539,-1659.26424,-0.20363,-0.15099,-1659.27442,-0.21066,-0.1599,1776.969353275,-1860.74597,-0.18641,-0.14158
28902,29085,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,RIGWKCRRRFVWSB-FOCLMDBBSA-N,-4.289,345.6329,-44.44655,602.78355,6.79091,-2125.28025,-0.21265,-0.16022,-2125.32093,-0.21698,-0.16598,2929.4479104,-2125.29113,-0.21455,-0.1663
28903,29086,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,RJQMVTWUPLHDSG-FOCLMDBBSA-N,-4.194,299.90292,-12.92429,532.60091,6.21493,-1956.71566,-0.21345,-0.1625,-1956.72459,-0.21367,-0.16448,2189.990045124,-2502.05731,-0.22003,-0.1689
28904,29087,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4,RKVAYXILQPJOMJ-FOCLMDBBSA-N,-6.094,281.35259,-22.6415,501.83594,5.96245,-1710.43375,-0.20134,-0.15224,-1710.45459,-0.20553,-0.15877,1933.447893371,-1891.93283,-0.16311,-0.12305
28905,29088,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,RLCLOWLXQMVGSD-FOCLMDBBSA-N,-6.178,292.88101,-37.56181,522.00932,6.12801,-1860.74594,-0.1864,-0.14157,-1860.78645,-0.19663,-0.15377,2213.528542777,-1956.72288,-0.21357,-0.15828
28906,29089,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4F,RLESLVRAKIEYJC-FOCLMDBBSA-N,-6.078,349.7893,-44.08328,611.7531,6.86452,-2125.29108,-0.21454,-0.16628,-2125.32982,-0.21692,-0.17063,2815.940535877,-1836.64535,-0.15359,-0.11707
28907,29090,c1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,RLOSDXAVWVAMRE-FOCLMDBBSA-N,-5.823,391.81149,-63.99719,671.63039,7.35592,-2502.0569,-0.22006,-0.16885,-2502.11725,-0.22243,-0.17313,3895.848615932,-1956.71463,-0.21422,-0.16203
28908,29091,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,RMAWETPPFCGNKX-FOCLMDBBSA-N,-5.763,326.0585,-49.6394,569.58802,6.51848,-1891.93274,-0.16311,-0.12303,-1891.98583,-0.17656,-0.14177,2528.434842455,-2086.23016,-0.18127,-0.13973
28909,29092,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,RNGCIMOLRTYFNX-FOCLMDBBSA-N,-4.022,299.7083,-14.72786,533.12621,6.21925,-1956.72289,-0.21357,-0.1583,-1956.7341,-0.214,-0.16098,2183.96929387,-4677.16393,-0.249,-0.19624
28910,29093,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,ROOZTMWFKFGBSG-FOCLMDBBSA-N,-3.649,316.45499,-43.38886,555.40061,6.40205,-1836.64532,-0.15359,-0.1171,-1836.69297,-0.16773,-0.13553,2374.224307699,-1956.71947,-0.21399,-0.16036
28911,29094,c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,RPUPZZVLQKWGHY-FOCLMDBBSA-N,-4.455,299.1769,-12.06512,530.23991,6.19556,-1956.71466,-0.21423,-0.16204,-1956.72276,-0.21526,-0.16476,2208.987092138,-2125.28648,-0.21294,-0.15904
28912,29095,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,RQBOWQGUIQPTGI-FOCLMDBBSA-N,-6.107,305.5976,-44.51413,539.08482,6.26815,-2086.23018,-0.18128,-0.13971,-2086.27925,-0.19092,-0.15078,2717.112998004,-2806.94679,-0.23107,-0.18293
28913,29096,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,RQEQFFYYSBLVDN-FOCLMDBBSA-N,-5.743,472.83844,-50.95954,786.73315,8.30054,-4677.16387,-0.249,-0.19629,-4677.2155,-0.23406,-0.18346,6424.957266786,-1956.71814,-0.21136,-0.15768
28914,29097,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,RQUBIIXQFPPAHQ-FOCLMDBBSA-N,-3.972,300.45876,-14.23968,536.02901,6.24307,-1956.71949,-0.21411,-0.16067,-1956.7298,-0.21371,-0.16212,2167.151344007,-2806.95316,-0.22516,-0.17366
28915,29098,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,RRIKEOQJYOPHMY-FOCLMDBBSA-N,-4.537,343.91159,-42.44663,597.32317,6.7461,-2125.28639,-0.21296,-0.15906,-2125.32534,-0.21716,-0.1656,2939.266385506,-1947.24212,-0.15371,-0.11858
28916,29099,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,RSANXGUYQHAJEG-FOCLMDBBSA-N,-5.961,359.65024,-31.33491,623.50244,6.96094,-2806.9467,-0.23106,-0.18291,-2806.97673,-0.22194,-0.17622,3265.355203852,-1726.02904,-0.17458,-0.13046
28917,29100,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,RSEKFQGWADMXDY-FOCLMDBBSA-N,-6.136,298.63264,-15.21489,530.40272,6.19689,-1956.71812,-0.21138,-0.15775,-1956.7304,-0.21247,-0.16135,2205.489360971,-1857.57188,-0.2113,-0.15633
28918,29101,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,RSIYKCKCJJRINL-FOCLMDBBSA-N,-6.186,352.58127,-22.83596,608.15998,6.83503,-2806.95314,-0.22519,-0.17376,-2806.97356,-0.21905,-0.17008,3251.442010383,-2055.85603,-0.21466,-0.16117
28919,29102,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,RSURLWOSRZREDE-FOCLMDBBSA-N,-3.693,332.7221,-51.78021,577.8225,6.58606,-1947.24203,-0.15371,-0.11866,-1947.29759,-0.16704,-0.13653,2706.146767023,-2878.82855,-0.22508,-0.17408
28920,29103,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,RTVOBTXIWNZIQE-FOCLMDBBSA-N,-4.306,298.84875,-31.02475,528.91637,6.1847,-1726.02895,-0.17445,-0.13063,-1726.06097,-0.18064,-0.14563,2062.755481558,-1836.64478,-0.15745,-0.11738
28921,29104,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,RUSSSTGFEDJBIN-FOCLMDBBSA-N,-3.329,293.98124,-14.25613,525.72012,6.15846,-1857.57187,-0.2113,-0.15634,-1857.58245,-0.21314,-0.16016,2025.166398505,-1710.42509,-0.19937,-0.14447
28922,29105,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,RVPMSHMBKOFNGO-FOCLMDBBSA-N,-3.802,303.98833,-13.42458,536.54415,6.2473,-2055.85603,-0.21465,-0.16117,-2055.86604,-0.21468,-0.16363,2386.700483571,-1860.75671,-0.19106,-0.15449
28923,29106,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,RXAWLQGYXYHWIR-CCEZHUSRSA-N,-1.574,435.75532,-82.75794,741.15344,7.92648,-2878.82798,-0.22506,-0.17401,-2878.90638,-0.22703,-0.17747,5042.751287767,-1891.93073,-0.17154,-0.11967
28924,29107,c1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,RXQODOGEACOPLL-FOCLMDBBSA-N,-3.945,315.66542,-41.32445,551.80222,6.37252,-1836.64469,-0.15746,-0.11737,-1836.68907,-0.16993,-0.13389,2393.20244123,-1956.71142,-0.21149,-0.15731
28925,29108,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,RYRVCPMLVAPGHL-VAWYXSNFSA-N,-1.135,283.48006,-26.2222,505.51949,5.99268,-1710.42499,-0.19936,-0.14444,-1710.45025,-0.2058,-0.15436,1916.480499129,-2806.94381,-0.22489,-0.1727
28926,29109,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,RZWOEIGHVIBAKW-FOCLMDBBSA-N,-3.482,289.84204,-30.52572,514.53616,6.06668,-1860.75667,-0.19102,-0.15451,-1860.78594,-0.19459,-0.15867,2240.17823455,-2502.05901,-0.21936,-0.16583
28927,29110,c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,SBDXBACDSNQMLY-FOCLMDBBSA-N,-4.64,327.60202,-49.37258,573.24602,6.5485,-1891.93058,-0.17153,-0.11965,-1891.98497,-0.18591,-0.13922,2505.194984157,-2878.83439,-0.22755,-0.17305
28928,29111,O=S(=O)(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,SBWGGIDPFICTBU-FOCLMDBBSA-N,-2.763,298.16476,-14.73438,529.17011,6.18678,-1956.71138,-0.21147,-0.1573,-1956.72316,-0.21276,-0.16119,2214.889042703,-1935.90681,-0.1894,-0.14045
28929,29112,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,SFDDYYILAIBRCS-VAWYXSNFSA-N,-1.12,367.28148,-36.45746,637.25331,7.07379,-2806.94381,-0.22488,-0.17268,-2806.98035,-0.21949,-0.16929,3084.81324276,-1935.90904,-0.19014,-0.15547
28930,29113,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,SFYBNNBOEKULAF-FOCLMDBBSA-N,-6.231,388.05535,-61.82894,663.06455,7.28562,-2502.05842,-0.21935,-0.16581,-2502.11647,-0.22305,-0.17106,3965.898707134,-2125.28094,-0.21519,-0.16254
28931,29114,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,SGVNYYOJJGWOIW-FOCLMDBBSA-N,-4.435,433.36814,-81.4842,731.04109,7.84349,-2878.83395,-0.22752,-0.17301,-2878.91146,-0.22896,-0.17599,5005.752582957,-1785.58587,-0.19189,-0.14983
28932,29115,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,SHDYKDKZWIZSNH-CCEZHUSRSA-N,-2.617,297.00898,-41.36345,525.78441,6.15899,-1935.90676,-0.1894,-0.14045,-1935.95102,-0.19713,-0.15074,2379.665445387,-1726.02621,-0.17691,-0.12192
28933,29116,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,SJEQHNAACWGMLZ-CCEZHUSRSA-N,-2.531,294.75761,-38.15564,521.56953,6.1244,-1935.90898,-0.19013,-0.15546,-1935.94678,-0.19285,-0.15887,2399.318403616,-2313.67313,-0.21636,-0.16544
28934,29117,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(c4)O,SKJYDXHOVGWFJX-FOCLMDBBSA-N,-4.592,347.36562,-44.72069,606.7734,6.82365,-2125.28079,-0.21523,-0.16261,-2125.32187,-0.21752,-0.16704,2848.493374895,-1670.73223,-0.18304,-0.12825
28935,29118,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,SLFURRMXGSILJO-FOCLMDBBSA-N,-5.716,287.28679,-32.07445,512.26618,6.04805,-1785.58579,-0.19189,-0.1498,-1785.61776,-0.19855,-0.15808,2066.0577273,-5300.56145,-0.25516,-0.20823
28936,29119,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,SLKMLCRJUHHNGR-FOCLMDBBSA-N,-6.057,302.66259,-36.97111,538.95002,6.26704,-1726.02615,-0.17686,-0.12181,-1726.06707,-0.18879,-0.1405,2026.428146075,-2125.29182,-0.21622,-0.16237
28937,29120,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,SNOLSKQSVAXMOX-FOCLMDBBSA-N,-6.258,369.10191,-52.56437,639.2371,7.09007,-2313.67253,-0.21635,-0.16541,-2313.72102,-0.22051,-0.17087,3403.745028405,-1615.41288,-0.18982,-0.14338
28938,29121,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,SPJAWLHILXCQGM-CCEZHUSRSA-N,-1.113,290.93865,-27.14732,518.24586,6.09713,-1670.73226,-0.18307,-0.12834,-1670.75998,-0.19435,-0.14327,1915.619094599,-2502.05905,-0.2226,-0.17181
28939,29122,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,SQHBGUUQQKORPQ-FOCLMDBBSA-N,-3.991,496.70832,-47.89982,801.90326,8.42504,-5300.56174,-0.25514,-0.20821,-5300.6118,-0.23813,-0.19198,7993.900337432,-4053.77258,-0.25016,-0.20108
28940,29123,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(O)c4O,SRPKNRHSKULOOS-FOCLMDBBSA-N,-4.224,347.69489,-43.03643,606.6091,6.8223,-2125.29168,-0.2162,-0.16228,-2125.33047,-0.21923,-0.16671,2866.995762724,-1615.41763,-0.19156,-0.13459
28941,29124,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,SRYTTWKEOHCOMZ-FOCLMDBBSA-N,-4.32,282.55524,-19.41812,505.72689,5.99438,-1615.41332,-0.18982,-0.14336,-1615.4324,-0.19579,-0.15604,1777.711609782,-1758.42394,-0.20869,-0.15195
28942,29125,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,SSBVCAFOVHZGRD-CCEZHUSRSA-N,-1.127,393.67649,-64.50978,675.76417,7.38984,-2502.05844,-0.22267,-0.17184,-2502.11867,-0.22286,-0.17397,3802.353120353,-4053.77683,-0.24808,-0.2006
28943,29126,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,STAJFCXETGCGPH-FOCLMDBBSA-N,-3.924,448.86299,-52.74329,760.23174,8.08305,-4053.77252,-0.25014,-0.20105,-4053.82648,-0.23306,-0.18549,5169.128906426,-1956.72631,-0.2135,-0.1559
28944,29127,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,STJCJZQYLZURSR-ZHACJKMWSA-N,-0.966,283.67389,-22.57182,508.20955,6.01476,-1615.41785,-0.19145,-0.13443,-1615.44119,-0.20358,-0.14869,1759.519574852,-1670.72701,-0.1771,-0.13344
28945,29128,c1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,STZCGTTZJRGGAU-FOCLMDBBSA-N,-4.735,287.51807,-14.26324,514.76789,6.06858,-1758.42392,-0.20862,-0.15199,-1758.43479,-0.2126,-0.15807,1885.598860305,-2313.67676,-0.22211,-0.16852
28946,29129,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,SUWUBHWVUAQWIK-FOCLMDBBSA-N,-6.154,434.22873,-40.03999,750.84792,8.00604,-4053.77685,-0.24813,-0.20068,-4053.81704,-0.2319,-0.18612,5287.45695121,-1860.7354,-0.19614,-0.14635
28947,29130,c1c(O)c(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,SWEXXQNKECQGEN-FOCLMDBBSA-N,-3.678,298.94034,-15.20027,531.65904,6.2072,-1956.72631,-0.21348,-0.15586,-1956.7384,-0.21441,-0.15969,2200.928994225,-1891.94661,-0.16212,-0.11669
28948,29131,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,SWNVCRDHHZEBTD-FOCLMDBBSA-N,-5.771,291.21226,-26.22202,518.50499,6.09925,-1670.72701,-0.17712,-0.13349,-1670.7532,-0.18646,-0.14811,1911.491687028,-2502.06708,-0.22161,-0.16761
28949,29132,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(N)c4N,SXMWDPFJWBKYCW-FOCLMDBBSA-N,-4.477,373.03218,-53.85725,647.66529,7.15924,-2313.67635,-0.22211,-0.1685,-2313.72611,-0.222,-0.17062,3241.869706007,-1936.89392,-0.2092,-0.15933
28950,29133,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,SYAQVHQUJYEVDW-CCEZHUSRSA-N,-1.113,293.32295,-37.63679,520.75816,6.11774,-1860.73529,-0.19616,-0.14638,-1860.77396,-0.202,-0.15541,2214.60109726,-1670.74014,-0.17971,-0.1305
28951,29134,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,SZCBNCKXQZQPSQ-FOCLMDBBSA-N,-4.522,323.97641,-48.44586,565.52791,6.48516,-1891.9466,-0.16215,-0.11671,-1891.99872,-0.17563,-0.13546,2516.575068191,-1935.91134,-0.19032,-0.14026
28952,29135,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)cc(F)c4F,SZWSXPYPRAEEGE-FOCLMDBBSA-N,-5.996,391.20258,-62.22443,669.16753,7.33571,-2502.06651,-0.22162,-0.16759,-2502.12479,-0.22434,-0.17153,3889.864452172,-2125.28843,-0.21508,-0.16351
28953,29136,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,TUNDHWDQPBNKRT-BUHFOSPRSA-N,-1.112,323.74777,-34.06493,570.18626,6.52339,-1936.89386,-0.20923,-0.15936,-1936.9237,-0.21374,-0.16603,2428.854957622,-2502.06149,-0.22252,-0.1686
28954,29137,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,TVHCPHKUDNINQZ-FOCLMDBBSA-N,-4.215,288.4764,-24.19415,513.42507,6.05756,-1670.74017,-0.17972,-0.13043,-1670.76227,-0.18878,-0.14287,1935.749687599,-1935.90394,-0.18509,-0.14626
28955,29138,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,TWWLNYNAUBFGDF-FOCLMDBBSA-N,-4.102,297.86929,-41.21495,529.04059,6.18572,-1935.91134,-0.19035,-0.14032,-1935.95287,-0.19913,-0.15149,2347.865932514,-1836.63629,-0.16227,-0.1206
28956,29139,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,TXIURTBRKQHBMI-FOCLMDBBSA-N,-1.576,346.21081,-43.93367,602.80944,6.79112,-2125.28837,-0.21509,-0.16352,-2125.32841,-0.21769,-0.16825,2848.327038454,-1670.71943,-0.1868,-0.13461
28957,29140,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,TXPLLIULTKAZPD-FOCLMDBBSA-N,-3.467,390.12897,-62.63935,666.95769,7.31757,-2502.0608,-0.22254,-0.16859,-2502.11907,-0.22359,-0.17165,3902.704131353,-1860.75465,-0.19394,-0.1397
28958,29141,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,TYYMZBAKZZKIAC-CCEZHUSRSA-N,-1.593,297.54324,-43.37169,526.91008,6.16823,-1935.9039,-0.18507,-0.14623,-1935.9475,-0.19338,-0.15508,2360.154594842,-1781.32232,-0.17376,-0.12831
28959,29142,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)c(F)cc4,TZVDCHOTNSQVRR-FOCLMDBBSA-N,-6.191,318.10463,-45.23589,558.46645,6.42721,-1836.63616,-0.1623,-0.1206,-1836.68505,-0.17682,-0.13903,2369.372530362,-4053.76109,-0.23791,-0.18811
28960,29143,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,UASOUOBBCXMCNR-FOCLMDBBSA-N,-5.707,291.43518,-27.3014,518.69147,6.10078,-1670.71953,-0.1868,-0.13463,-1670.74757,-0.19333,-0.14849,1914.629152346,-2313.6728,-0.21705,-0.16608
28961,29144,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,UAWOXEHBWJUHAM-FOCLMDBBSA-N,-2.956,292.98526,-39.32132,521.52953,6.12407,-1860.75467,-0.19393,-0.1397,-1860.79474,-0.20246,-0.15103,2193.555027311,-2502.06584,-0.22213,-0.17112
28962,29145,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,UDHIGWCZZQUJRS-FOCLMDBBSA-N,-4.399,310.77153,-38.90737,548.39279,6.34453,-1781.32221,-0.17375,-0.12824,-1781.36453,-0.18604,-0.14629,2190.590707449,-2313.67442,-0.22002,-0.16685
28963,29146,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,UDNIFKXSTGKUDB-FOCLMDBBSA-N,-4.293,426.27819,-37.39959,721.26517,7.76326,-4053.76104,-0.23795,-0.18812,-4053.79781,-0.22858,-0.17958,5370.808700565,-1785.58095,-0.19562,-0.14364
28964,29147,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UDPXGZCZGARJRY-VAWYXSNFSA-N,-0.967,367.78688,-53.28356,633.51038,7.04308,-2313.67246,-0.21703,-0.16606,-2313.72175,-0.22048,-0.1709,3389.146112586,-1836.63393,-0.16148,-0.12205
28965,29148,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4O,UDTNQPVHDXKFKR-FOCLMDBBSA-N,-4.949,393.21038,-63.19299,675.51673,7.38781,-2502.06539,-0.22216,-0.17113,-2502.12366,-0.22305,-0.17376,3836.694719055,-2502.06923,-0.22375,-0.16928
28966,29149,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,UEHMJDZLYTYPRG-CCEZHUSRSA-N,-1.113,370.66631,-53.5608,641.44728,7.10821,-2313.67379,-0.22002,-0.16684,-2313.72342,-0.22162,-0.17008,3295.482511353,-4053.77078,-0.25088,-0.19965
28967,29150,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,UIBJTCZQWPNNSV-FOCLMDBBSA-N,-4.366,289.07474,-35.52,514.29373,6.06469,-1785.5809,-0.1956,-0.14362,-1785.6161,-0.20338,-0.15486,2048.860898467,-1726.02076,-0.17475,-0.12872
28968,29151,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,UIKCIHOCJDIDPB-FOCLMDBBSA-N,-3.76,317.06221,-42.59099,555.63162,6.40394,-1836.63383,-0.1615,-0.12201,-1836.68075,-0.17396,-0.13913,2373.741567742,-4053.77161,-0.25892,-0.21427
28969,29152,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,ULVPEARCZOLRQE-FOCLMDBBSA-N,-6.197,393.59216,-62.50823,675.38965,7.38677,-2502.06886,-0.2238,-0.16934,-2502.12723,-0.22478,-0.1721,3828.510005312,-1781.32821,-0.17547,-0.12205
28970,29153,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,UMGAWIYNWKGYJV-FOCLMDBBSA-N,-4.316,444.2087,-50.7931,748.70776,7.98848,-4053.77074,-0.2509,-0.19968,-4053.82296,-0.23449,-0.18421,5266.539686197,-1758.41699,-0.20517,-0.15349
28971,29154,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,UMPSSMVDPITOFD-FOCLMDBBSA-N,-4.466,302.77446,-35.42007,537.67751,6.2566,-1726.02067,-0.17472,-0.12864,-1726.05893,-0.18752,-0.14732,2026.498427531,-2155.0117,-0.21893,-0.16378
28972,29155,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,UMQTXJIYSDJRLA-BUHFOSPRSA-N,-1.519,434.15727,-45.05698,730.6123,7.83997,-4053.77158,-0.25893,-0.21427,-4053.8178,-0.23517,-0.19196,5250.894707867,-3430.35641,-0.24432,-0.19649
28973,29156,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,UOVPCJXQMOJVPX-FOCLMDBBSA-N,-3.767,310.4085,-41.76475,547.78817,6.33957,-1781.32814,-0.1755,-0.12213,-1781.37369,-0.188,-0.14061,2187.341350021,-2806.94213,-0.23417,-0.18564
28974,29157,c1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,UPKSREZCTFGBOF-FOCLMDBBSA-N,-6.206,286.4112,-14.75924,511.7481,6.0438,-1758.41696,-0.20517,-0.1535,-1758.42905,-0.20991,-0.16029,1907.631003573,-1836.64195,-0.1592,-0.12049
28975,29158,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,URJUVRMLMCKPQC-FOCLMDBBSA-N,-3.876,310.85901,-13.44497,548.20056,6.34296,-2155.01172,-0.21893,-0.16375,-2155.02127,-0.2169,-0.16416,2529.470732747,-1758.41922,-0.20662,-0.15132
28976,29159,Fc1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,URPFLDLHSGZGPI-FOCLMDBBSA-N,-5.929,394.83975,-38.07153,671.21268,7.35249,-3430.35667,-0.24436,-0.1965,-3430.39493,-0.22804,-0.18193,4167.582971734,-5300.55784,-0.25091,-0.20121
28977,29160,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,USRWZWKQCKRATM-MDZDMXLPSA-N,-0.98,348.18273,-26.35866,599.7437,6.76596,-2806.94213,-0.23413,-0.1856,-2806.96726,-0.22288,-0.17654,3341.567144786,-1726.01613,-0.1713,-0.13421
28978,29161,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,UTCJVTXVWFIFQH-CCEZHUSRSA-N,-1.573,315.26953,-41.79898,551.41764,6.36936,-1836.6419,-0.15919,-0.12047,-1836.6874,-0.17194,-0.13746,2379.539075632,-1891.94186,-0.16589,-0.11484
28979,29162,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,UTDWXTZBFISOGK-FOCLMDBBSA-N,-5.778,286.36042,-14.7693,511.77108,6.04399,-1758.41918,-0.20665,-0.15129,-1758.43123,-0.21134,-0.15844,1907.318026875,-1561.30419,-0.18488,-0.08429
28980,29163,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,UVSFTVLNKZOTHF-FOCLMDBBSA-N,-3.878,503.55476,-52.21556,822.65637,8.59536,-5300.55819,-0.25091,-0.20115,-5300.61302,-0.2368,-0.18808,7847.213834024,-1893.12105,-0.13372,-0.05591
28981,29164,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,UXFWAJZWPYETFA-FOCLMDBBSA-N,-2.685,302.76226,-35.64888,537.2549,6.25313,-1726.01604,-0.17132,-0.13422,-1726.0542,-0.1831,-0.15289,2040.396775285,-1727.22055,-0.14389,-0.06963
28982,29165,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,UXIQYGJRHMZJPV-FOCLMDBBSA-N,-4.151,326.18702,-47.98891,570.01291,6.52197,-1891.9417,-0.1659,-0.1149,-1891.99371,-0.17939,-0.13345,2525.129130856,-1948.4201,-0.13213,-0.05462
28983,29166,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,UYKAHZVJAZMOKW-FOCLMDBBSA-N,-4.284,276.83623,-13.69915,498.35861,5.93391,-1561.30416,-0.18494,-0.08433,-1561.31687,-0.18997,-0.08877,1669.959392497,-1861.93302,-0.15892,-0.07549
28984,29167,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UZDLIXFDDVZMTK-OUKQBFOZSA-N,-1.131,328.58743,-43.89456,574.10706,6.55557,-1893.12121,-0.13374,-0.0559,-1893.16891,-0.15202,-0.07102,2582.762434775,-1937.08981,-0.1576,-0.07123
28985,29168,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)c(c4)N,VAFZJRCDBOVAEZ-FOCLMDBBSA-N,-4.884,301.71606,-29.9459,535.41754,6.23805,-1727.22036,-0.14391,-0.06968,-1727.25244,-0.16018,-0.08064,2110.243252843,-1957.92061,-0.18562,-0.10029
28986,29169,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,VAVCTLARGNOWDB-FOCLMDBBSA-N,-3.969,336.62693,-49.95819,587.20241,6.66304,-1948.4201,-0.13214,-0.05463,-1948.47417,-0.15113,-0.06998,2747.018813817,-2503.26973,-0.19159,-0.13648
28987,29170,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,VBRZUEHHGPNLNN-FOCLMDBBSA-N,-4.153,295.94939,-39.58529,525.39544,6.1558,-1861.93301,-0.15894,-0.07551,-1861.97578,-0.17357,-0.08678,2254.516989543,-5925.20811,-0.24031,-0.18125
28988,29171,Oc1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,VDLMCKMCYDKFGI-FOCLMDBBSA-N,-3.651,301.42638,-45.46125,534.69258,6.2321,-1937.09028,-0.15761,-0.07123,-1937.13896,-0.17125,-0.08287,2387.509183726,-1957.91911,-0.18637,-0.10168
28989,29172,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,VECYMFPNANQXSI-FOCLMDBBSA-N,-3.825,298.98372,-14.07276,529.30179,6.18786,-1957.92069,-0.1856,-0.10026,-1957.93327,-0.18854,-0.10075,2281.006815969,-2057.07264,-0.19294,-0.10784
28990,29173,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,VHBNZDSPCDPCMS-FOCLMDBBSA-N,-4.222,390.48278,-62.23476,668.49968,7.33023,-2503.26907,-0.19154,-0.13654,-2503.32888,-0.19495,-0.13369,3936.130908991,-2314.90066,-0.1854,-0.13601
28991,29174,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VHQOFMJKVRMLKW-BUHFOSPRSA-N,-1.133,529.87045,-43.65611,878.49661,9.05363,-5925.20904,-0.24017,-0.18135,-5925.25433,-0.22096,-0.16174,9384.382110523,-1749.71793,-0.17182,-0.11754
28992,29175,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)cc4O,VIGNRKHONOGSDR-FOCLMDBBSA-N,-4.178,300.31567,-13.93602,533.05287,6.21864,-1957.91912,-0.18639,-0.10169,-1957.93089,-0.18761,-0.10075,2247.783756862,-1671.91201,-0.15449,-0.07494
28993,29176,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,VKUQWCUNMHBCBV-BUHFOSPRSA-N,-0.99,306.57978,-13.331,542.90311,6.29948,-2057.07265,-0.19295,-0.10785,-2057.08373,-0.19237,-0.10527,2409.913159557,-1671.90982,-0.15787,-0.08177
28994,29177,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VLAZIKJBTQMLOW-FOCLMDBBSA-N,-3.464,366.99892,-48.99357,635.66393,7.06075,-2314.90019,-0.18547,-0.13601,-2314.94554,-0.19205,-0.13963,3457.174499556,-2314.90142,-0.20231,-0.11764
28995,29178,c1c(O)cc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,VLFLDOHMAWOOCU-FOCLMDBBSA-N,-3.993,296.19103,-19.41468,525.20959,6.15428,-1749.71774,-0.17193,-0.11751,-1749.73465,-0.18217,-0.11956,2080.783297755,-1786.7777,-0.15975,-0.07544
28996,29179,Oc1c(O)c(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,VMEFOBXMIXXJLZ-FOCLMDBBSA-N,-3.342,294.26695,-26.34787,524.3298,6.14705,-1671.91219,-0.15448,-0.07493,-1671.9407,-0.16499,-0.0847,1952.359220011,-4678.39161,-0.21882,-0.15961
28997,29180,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,VOUIWYBXCPPLHP-FOCLMDBBSA-N,-4.078,293.32296,-25.43537,522.49498,6.132,-1671.90992,-0.15787,-0.08178,-1671.93572,-0.16849,-0.08977,1958.155612801,-1938.10356,-0.19936,-0.09862
28998,29181,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VRVCFXWVSJUZMY-FOCLMDBBSA-N,-3.424,375.42087,-54.30636,651.71899,7.19251,-2314.90092,-0.20232,-0.1176,-2314.95237,-0.20172,-0.11998,3348.034352079,-2012.24406,-0.16008,-0.07289
28999,29182,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,VSJREZSYCFOTOH-BUHFOSPRSA-N,-1.133,290.66539,-34.12711,517.44565,6.09056,-1786.77769,-0.15974,-0.07542,-1786.81476,-0.1736,-0.08628,2110.066883045,-4054.98934,-0.2229,-0.14851
29000,29183,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)c(N)c4N,VSNBADFUNVXSKW-FOCLMDBBSA-N,-4.669,472.49079,-46.73461,792.36386,8.34675,-4678.39154,-0.21882,-0.15958,-4678.43955,-0.20645,-0.146,6483.068550585,-1861.93765,-0.15869,-0.07306
29001,29184,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,VSVCJJSQBPGGCB-FOCLMDBBSA-N,-6.118,328.86125,-34.75171,581.18173,6.61363,-1938.10321,-0.19941,-0.09862,-1938.13621,-0.1974,-0.10106,2399.082263954,-4054.98259,-0.21966,-0.15185
29002,29185,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4,VTFBWUSSJYZAMF-FOCLMDBBSA-N,-4.224,305.88335,-48.97714,540.12221,6.27666,-2012.244,-0.1601,-0.0729,-2012.29737,-0.17214,-0.08308,2558.649160894,-1861.94119,-0.16337,-0.07955
29003,29186,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)S(=O)(=O)O,VTRLDJJYZJJQMD-FOCLMDBBSA-N,-2.945,425.39093,-35.69774,716.95551,7.72789,-4054.98994,-0.22285,-0.14848,-4055.028,-0.20874,-0.13608,5364.310678093,-1782.51154,-0.15581,-0.07185
29004,29187,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,VTTMOLJIDYTPKT-FOCLMDBBSA-N,-3.537,295.08055,-43.48718,524.43316,6.1479,-1861.93764,-0.15865,-0.07303,-1861.98461,-0.1699,-0.08164,2251.442354412,-2255.35181,-0.19482,-0.10817
29005,29188,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(N)c4N,VUGKUSMAXBECOA-FOCLMDBBSA-N,-4.143,444.1649,-52.15452,746.605,7.97122,-4054.98283,-0.21967,-0.15184,-4055.03879,-0.2077,-0.13631,5349.985986515,-1837.81384,-0.14789,-0.0691
29006,29189,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,VUZDRSLGFPGXAC-FOCLMDBBSA-N,-2.686,294.00832,-34.76726,521.54161,6.12417,-1861.94119,-0.1633,-0.0795,-1861.9775,-0.17352,-0.08633,2268.147052723,-1711.62157,-0.16647,-0.08116
29007,29190,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,VYROXXNBBBHQMB-FOCLMDBBSA-N,-5.946,313.20957,-41.04071,552.86628,6.38125,-1782.51135,-0.15582,-0.07184,-1782.55743,-0.16915,-0.0849,2240.201006143,-1858.77054,-0.18399,-0.09776
29008,29191,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,VYXTVMLNJFMZDB-CCEZHUSRSA-N,-1.127,318.40953,-13.76629,560.27152,6.44202,-2255.35187,-0.19483,-0.10816,-2255.3633,-0.19136,-0.10303,2735.673949958,-1759.61596,-0.18381,-0.09361
29009,29192,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,VZXCNBHKGABDCP-FOCLMDBBSA-N,-3.583,320.3728,-42.75257,563.22578,6.46627,-1837.81365,-0.14791,-0.06911,-1837.85945,-0.1622,-0.08194,2399.149287145,-2314.89322,-0.19093,-0.13528
29010,29193,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,WBCBOKMRPSYHBH-FOCLMDBBSA-N,-2.703,285.3014,-26.62286,509.42565,6.02474,-1711.62174,-0.16647,-0.08115,-1711.64887,-0.17794,-0.09046,1961.133519539,-1782.52072,-0.14101,-0.06622
29011,29194,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4F,WBEAMAAVADYOAE-FOCLMDBBSA-N,-6.009,293.09232,-13.32481,520.27617,6.11379,-1858.77057,-0.18397,-0.09775,-1858.78214,-0.188,-0.09949,2119.537233653,-5301.77169,-0.24074,-0.16289
29012,29195,Fc1c(F)cc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4F,WCKWFERVJWYRLN-FOCLMDBBSA-N,-5.988,290.29618,-15.89802,519.60814,6.10831,-1759.61645,-0.18381,-0.09361,-1759.63191,-0.18633,-0.09469,1923.368233294,-2126.4889,-0.20023,-0.12228
29013,29196,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,WENVPJLZLPYUPH-FOCLMDBBSA-N,-4.05,368.02511,-51.08664,634.60192,7.05203,-2314.89262,-0.1908,-0.13531,-2314.93975,-0.19414,-0.13468,3378.127923762,-1727.2087,-0.16634,-0.07745
29014,29197,c1cc(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,WFGQFBUWMTVGBB-FOCLMDBBSA-N,-5.8,310.65547,-37.29051,548.44357,6.34495,-1782.5207,-0.14101,-0.06625,-1782.56206,-0.15945,-0.07935,2253.857172137,-1782.5111,-0.14548,-0.07154
29015,29198,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,WHOHLHNQSZVVRQ-FOCLMDBBSA-N,-4.329,510.95043,-59.85437,824.19558,8.60799,-5301.77164,-0.24074,-0.1629,-5301.83856,-0.21912,-0.1497,7918.61966054,-1837.81903,-0.13754,-0.06682
29016,29199,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,WHVYPBADRYPBHA-FOCLMDBBSA-N,-3.613,349.58504,-45.81357,611.79676,6.86488,-2126.48835,-0.20015,-0.12226,-2126.53209,-0.19999,-0.1254,2878.417221866,-3431.56839,-0.21061,-0.13548
29017,29200,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,WLEOXFLHTJEGLD-FOCLMDBBSA-N,-4.362,305.38383,-37.87503,542.6619,6.2975,-1727.2086,-0.16635,-0.07745,-1727.24959,-0.17833,-0.0897,2080.840182847,-2314.89636,-0.18294,-0.13887
29018,29201,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,WMTDWZLXDCCWDV-FOCLMDBBSA-N,-3.691,311.4119,-37.78038,549.77728,6.3559,-1782.511,-0.14549,-0.07155,-1782.55302,-0.15983,-0.08294,2262.063926544,-2503.263,-0.20976,-0.12424
29019,29202,O=C(O)c(c1)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,WOAFYLKZRWUFDK-FOCLMDBBSA-N,-5.008,318.85286,-42.36188,559.10038,6.43241,-1837.81899,-0.13755,-0.0668,-1837.86731,-0.1589,-0.0817,2434.083634929,-2057.06375,-0.19028,-0.10564
29020,29203,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,WPXLGBHKXHZMQY-FOCLMDBBSA-N,-5.953,397.11581,-37.40656,675.14977,7.3848,-3431.56879,-0.21064,-0.13551,-3431.60843,-0.19961,-0.12771,4201.109905684,-2057.05798,-0.18984,-0.10401
29021,29204,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,WPZJOWYEJFCTOO-FOCLMDBBSA-N,-6.17,366.66297,-48.12852,633.97303,7.04687,-2314.89565,-0.18299,-0.13884,-2314.94058,-0.19046,-0.14201,3458.677083465,-1861.93676,-0.15614,-0.07801
29022,29205,O=C(O)c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,WQQFYTZYFVYAFW-FOCLMDBBSA-N,-4.561,396.68842,-66.68781,681.85268,7.43981,-2503.26231,-0.20976,-0.12425,-2503.32764,-0.20515,-0.12419,3844.549913995,-2126.50289,-0.20076,-0.11765
29023,29206,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,WQRLFMSWERDRCL-FOCLMDBBSA-N,-4.219,305.75935,-14.50087,541.21554,6.28563,-2057.06376,-0.19027,-0.10563,-2057.07641,-0.19065,-0.10354,2419.900291888,-2126.49947,-0.18255,-0.12489
29024,29207,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,WSDXZAIHWNJYTJ-FOCLMDBBSA-N,-4.315,305.84571,-12.74664,540.00071,6.27566,-2057.05804,-0.18984,-0.10402,-2057.06862,-0.19034,-0.10227,2425.815017728,-1837.81558,-0.14423,-0.0624
29025,29208,c1ccc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4S(=O)(=O)O,WTGSCJJSZBKGHM-FOCLMDBBSA-N,-2.653,294.2732,-37.2138,522.21406,6.12969,-1861.93678,-0.15611,-0.07798,-1861.97746,-0.16991,-0.08618,2278.117883607,-2314.89794,-0.18571,-0.14397
29026,29209,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,WUIRCOGYRJICJR-FOCLMDBBSA-N,-2.641,351.84194,-44.87386,616.25984,6.9015,-2126.50213,-0.20065,-0.11767,-2126.54437,-0.20002,-0.11975,2856.175974179,-2057.07265,-0.19107,-0.104
29027,29210,c1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,WUJBUDDWUINKBK-FOCLMDBBSA-N,-4.17,343.47498,-40.74021,598.35011,6.75452,-2126.49891,-0.18249,-0.12491,-2126.53734,-0.18834,-0.12217,2971.232403998,-1759.61642,-0.18555,-0.09686
29028,29211,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,WUZKCWOGHHGURO-FOCLMDBBSA-N,-3.524,321.41164,-44.58043,565.72956,6.48681,-1837.81545,-0.14422,-0.06237,-1837.86376,-0.1583,-0.07597,2393.841568416,-1837.81449,-0.15209,-0.06923
29029,29212,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,WWGHRELKSFLEAG-FOCLMDBBSA-N,-3.746,368.67918,-48.63989,636.92688,7.07111,-2314.89733,-0.18577,-0.14393,-2314.94266,-0.19211,-0.14451,3397.755357345,-4054.97966,-0.23273,-0.15582
29030,29213,Nc1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(N)c4N,WWMRMSIMVYNTJL-FOCLMDBBSA-N,-4.213,306.70584,-13.48914,543.16661,6.30164,-2057.07264,-0.19109,-0.104,-2057.08397,-0.19067,-0.10219,2407.858494419,-4678.39098,-0.23822,-0.15881
29031,29214,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WWNXLSSKCOXLIL-VAWYXSNFSA-N,-0.992,290.25733,-15.85501,519.76857,6.10962,-1759.61672,-0.18552,-0.09683,-1759.63221,-0.18809,-0.0978,1924.805083138,-1782.51336,-0.15291,-0.07427
29032,29215,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,WWPDOYCRGJAQSP-VAWYXSNFSA-N,-1.12,321.11991,-46.21067,564.79721,6.47916,-1837.81432,-0.15209,-0.06923,-1837.86405,-0.16715,-0.08245,2396.034906578,-3431.55912,-0.2103,-0.13089
29033,29216,Oc1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,WWULXWBGVSMOGD-FOCLMDBBSA-N,-4.154,437.32218,-45.5775,749.47157,7.99474,-4054.98024,-0.23269,-0.15581,-4055.02894,-0.21387,-0.14379,5334.339644616,-2126.49033,-0.19957,-0.11234
29034,29217,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,WWXGRQXVJOVROW-FOCLMDBBSA-N,-6.196,480.02039,-56.46403,819.38084,8.56847,-4678.39267,-0.23797,-0.15867,-4678.45343,-0.21842,-0.14479,6502.601799889,-1837.82282,-0.13701,-0.05668
29035,29218,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,WYIQAIXCQYMIEU-FOCLMDBBSA-N,-4.595,312.29044,-40.14954,551.33219,6.36866,-1782.5132,-0.15291,-0.07426,-1782.55638,-0.16758,-0.08649,2247.056516661,-2503.2758,-0.19155,-0.147
29036,29219,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,WYQUPPMMSCNQOB-FOCLMDBBSA-N,-4.552,411.96361,-50.72437,705.05969,7.63027,-3431.55958,-0.21038,-0.13092,-3431.61423,-0.20006,-0.12186,4122.644612825,-2012.24995,-0.15625,-0.07846
29037,29220,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,WZFSWTVVTQPNPY-FOCLMDBBSA-N,-5.751,349.586,-45.27628,610.41868,6.85357,-2126.48964,-0.19959,-0.11236,-2126.53384,-0.19959,-0.11452,2884.665298992,-4054.98595,-0.21153,-0.14593
29038,29221,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,XAILNZUVOKORNW-FOCLMDBBSA-N,-3.593,319.87016,-41.39508,561.95608,6.45585,-1837.82275,-0.13701,-0.05669,-1837.8687,-0.15547,-0.07226,2413.043241833,-1957.91149,-0.18615,-0.10168
29039,29222,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4,XBEGYVUFKOHOEA-FOCLMDBBSA-N,-4.411,389.25907,-61.1761,666.1383,7.31085,-2503.27492,-0.19133,-0.14694,-2503.33227,-0.1948,-0.14667,3953.204500517,-3431.55712,-0.21695,-0.13314
29040,29223,Fc1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,XBWGTWHATBLEPA-FOCLMDBBSA-N,-6.193,304.39195,-43.31827,536.89662,6.25019,-2012.24996,-0.15627,-0.07844,-2012.29686,-0.1706,-0.08688,2588.909768905,-1957.91758,-0.19325,-0.10457
29041,29224,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XCLTUHGMEGJHGS-FOCLMDBBSA-N,-3.494,437.15744,-42.3966,733.58976,7.86441,-4054.98603,-0.21155,-0.14587,-4055.02943,-0.2019,-0.13287,5289.041185969,-1957.9141,-0.18674,-0.10101
29042,29225,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,XDZAUUOHFOIKKC-FOCLMDBBSA-N,-4.304,299.48662,-15.14212,532.04838,6.2104,-1957.91145,-0.18613,-0.10168,-1957.9251,-0.18814,-0.1009,2257.170050711,-1893.11316,-0.14797,-0.06564
29043,29226,c1ccc(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XFDVTRAEXNNLJI-FOCLMDBBSA-N,-5.566,401.49386,-45.5702,690.24605,7.50869,-3431.55743,-0.217,-0.13313,-3431.60778,-0.20621,-0.1257,4338.589196386,-1938.1036,-0.19984,-0.11033
29044,29227,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,XFOJXCHOLIDDFR-FOCLMDBBSA-N,-3.696,302.44448,-14.58777,537.39787,6.2543,-1957.91751,-0.19325,-0.10455,-1957.93165,-0.19277,-0.10267,2239.57613824,-1837.81153,-0.1529,-0.07292
29045,29228,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4,XHHFBECYCJEPMJ-FOCLMDBBSA-N,-6.124,300.54722,-14.75997,534.41818,6.22985,-1957.9141,-0.18673,-0.10101,-1957.92689,-0.18785,-0.09986,2236.690755715,-1759.61918,-0.18047,-0.09422
29046,29229,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,XHJFTOAWQDWNLR-FOCLMDBBSA-N,-4.599,329.91269,-46.82917,577.99894,6.58751,-1893.11317,-0.148,-0.06566,-1893.16263,-0.16142,-0.07768,2552.675605627,-2808.13892,-0.19471,-0.11375
29047,29230,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,XHVFJJJHXRCLML-FOCLMDBBSA-N,-3.97,328.65132,-34.9646,581.35577,6.61505,-1938.10327,-0.19986,-0.11034,-1938.13623,-0.1984,-0.11222,2393.945728278,-4054.98277,-0.23257,-0.1542
29048,29231,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(cc4)C(=O)O,XISYUWMSMNPTQJ-FOCLMDBBSA-N,-4.085,320.89933,-41.81417,564.30649,6.47513,-1837.81146,-0.15291,-0.07291,-1837.85521,-0.16568,-0.08407,2405.581714662,-2162.55955,-0.15586,-0.07394
29049,29232,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,XJUQQUCWTOWMEG-FOCLMDBBSA-N,-3.607,287.43848,-14.30785,514.13839,6.06342,-1759.61953,-0.18052,-0.09428,-1759.63212,-0.18564,-0.09726,1949.690403955,-2691.65903,-0.19308,-0.1448
29050,29233,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,XKRKNHWNWLURAQ-FOCLMDBBSA-N,-4.453,361.47931,-37.41425,624.26401,6.96719,-2808.13918,-0.19469,-0.11372,-2808.18155,-0.19412,-0.11129,3335.226561638,-1671.91063,-0.15995,-0.079
29051,29234,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,XLHPLSKKDSUZJS-FOCLMDBBSA-N,-6.152,437.39991,-46.80513,733.69047,7.86523,-4054.98314,-0.23259,-0.1542,-4055.03384,-0.21324,-0.13663,5293.08706628,-2126.51572,-0.18127,-0.13897
29052,29235,Nc1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4N,XLIONQWSLMTWMI-FOCLMDBBSA-N,-4.135,314.3856,-47.75097,551.36698,6.36894,-2162.55951,-0.15587,-0.07394,-2162.61461,-0.16847,-0.08291,2924.043439576,-1837.82114,-0.13641,-0.05912
29053,29236,c1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(F)ccc4,XLNQJPXRKMQFNJ-FOCLMDBBSA-N,-6.234,411.05295,-70.44536,717.92479,7.73585,-2691.65829,-0.19294,-0.14484,-2691.72593,-0.19599,-0.14506,4514.117866798,-2691.67171,-0.19358,-0.14717
29054,29237,Oc1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(O)c4O,XMAGABRAHJSFSM-FOCLMDBBSA-N,-3.323,294.33943,-27.65248,525.2388,6.15451,-1671.9111,-0.15994,-0.07904,-1671.93998,-0.17139,-0.08856,1950.310951019,-4678.40507,-0.2308,-0.16197
29055,29238,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XMFHEQSORSSBIJ-BUHFOSPRSA-N,-1.133,345.18675,-38.60046,601.97152,6.78424,-2126.51509,-0.18119,-0.139,-2126.55043,-0.18749,-0.13894,2917.533791605,-1858.77199,-0.1822,-0.09609
29056,29239,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)c(F)c4,XMUKVCJJJFJPJE-FOCLMDBBSA-N,-6.069,319.75984,-43.48982,562.77456,6.46256,-1837.82112,-0.13643,-0.05916,-1837.86906,-0.15587,-0.07317,2401.978839302,-4054.9571,-0.23671,-0.1507
29057,29240,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XNSNTAGSAOUXQP-FOCLMDBBSA-N,-3.58,412.80724,-68.71532,703.13748,7.61449,-2691.67097,-0.19364,-0.14711,-2691.73677,-0.19603,-0.14446,4467.646126236,-1861.93322,-0.15941,-0.07999
29058,29241,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XPIYGAUZTXYCMZ-FOCLMDBBSA-N,-2.638,476.24857,-49.81181,820.92816,8.58117,-4678.40514,-0.23083,-0.16189,-4678.4573,-0.21362,-0.14757,6528.374432821,-4678.39962,-0.22204,-0.16142
29059,29242,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(F)c4F,XPJVVBHSJGFZDG-FOCLMDBBSA-N,-6.161,293.7524,-14.03061,522.57091,6.13262,-1858.77201,-0.18235,-0.09619,-1858.78413,-0.18565,-0.09739,2100.163971041,-4054.98079,-0.22944,-0.15084
29060,29243,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XPMOUHBZLVTTLV-FOCLMDBBSA-N,-2.672,432.58994,-48.41722,724.90439,7.79313,-4054.95724,-0.23671,-0.15071,-4055.01046,-0.21484,-0.13638,5335.83238799,-2057.06189,-0.18856,-0.10197
29061,29244,Nc1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(N)c4N,XRGMDRITEDTTEI-FOCLMDBBSA-N,-4.913,294.51084,-40.30435,522.63266,6.13313,-1861.93331,-0.1594,-0.08002,-1861.97827,-0.17422,-0.08952,2287.774797813,-5301.81435,-0.23585,-0.17385
29062,29245,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,XRNABTNSPYDROC-FOCLMDBBSA-N,-4.391,457.0545,-34.02395,751.77915,8.01368,-4678.39966,-0.22206,-0.16138,-4678.43345,-0.20906,-0.14638,6551.427970674,-2314.89971,-0.18397,-0.14166
29063,29246,c1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,XRSCZGIKAIDCBT-FOCLMDBBSA-N,-5.787,436.53868,-46.5619,763.24305,8.10776,-4054.98111,-0.22944,-0.15087,-4055.03019,-0.21035,-0.14097,5348.157418405,-2057.05903,-0.1958,-0.10591
29064,29247,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,XTVYVEWYKCVXBY-FOCLMDBBSA-N,-6.105,306.49104,-14.15738,541.82328,6.29062,-2057.06191,-0.18858,-0.10197,-2057.07381,-0.18815,-0.09941,2398.634661291,-1837.82175,-0.14395,-0.0668
29065,29248,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,XUOVIYNBVAHSSW-FOCLMDBBSA-N,-3.352,504.82236,-46.88805,843.96845,8.77026,-5301.81434,-0.23585,-0.17385,-5301.86375,-0.21756,-0.15368,7884.117001772,-2691.67146,-0.19398,-0.14496
29066,29249,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,XVEXRYJAYGGUIR-FOCLMDBBSA-N,-4.155,366.53425,-48.90491,634.38489,7.05025,-2314.89897,-0.18397,-0.14172,-2314.94517,-0.19022,-0.14073,3432.355805317,-1948.41405,-0.14668,-0.06416
29067,29250,c1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4,XXXKZSJBFFBGTG-FOCLMDBBSA-N,-4.646,308.60497,-14.27967,546.2288,6.32678,-2057.05899,-0.19581,-0.10591,-2057.0727,-0.19316,-0.10248,2393.064408483,-1957.91246,-0.19159,-0.1023
29068,29251,Oc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,XYCXSABPLWDWHA-FOCLMDBBSA-N,-3.949,318.70191,-42.89281,559.05694,6.43205,-1837.82165,-0.14392,-0.06682,-1837.86805,-0.16432,-0.08178,2421.918536836,-2003.72022,-0.13829,-0.05691
29069,29252,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)c(c4)N,XYTKWAXAONOUHC-FOCLMDBBSA-N,-4.41,414.89277,-69.56208,709.01993,7.66277,-2691.67091,-0.19398,-0.14495,-2691.73691,-0.19767,-0.14598,4501.938131211,-1782.51792,-0.14706,-0.06482
29070,29253,Fc1c(F)c(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,YBPJWWXYWDBJLE-FOCLMDBBSA-N,-6.233,337.95261,-50.94457,589.55509,6.68234,-1948.4139,-0.14667,-0.06413,-1948.46811,-0.15995,-0.07673,2726.256995526,-2691.66908,-0.19564,-0.13808
29071,29254,c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,YBQZUYUYLFOGTR-FOCLMDBBSA-N,-2.778,302.69213,-15.33034,537.85822,6.25808,-1957.91247,-0.19156,-0.10224,-1957.92744,-0.19064,-0.09978,2224.712036602,-4054.9725,-0.21459,-0.13639
29072,29255,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,YBUVMXZFSDMGCC-FOCLMDBBSA-N,-3.514,344.47534,-54.32023,597.61913,6.74852,-2003.72015,-0.1383,-0.05693,-2003.77863,-0.15652,-0.07184,2913.239897538,-2057.06859,-0.19006,-0.10471
29073,29256,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,YCEVOQPQXDLVJX-FOCLMDBBSA-N,-3.359,311.84809,-39.1623,550.8353,6.36458,-1782.51783,-0.14694,-0.06473,-1782.56193,-0.1655,-0.08024,2248.56922782,-1786.7731,-0.16089,-0.07381
29074,29257,c1cc(O)c(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)cc4O,YCHQDDYJPXYTKI-FOCLMDBBSA-N,-3.761,411.33096,-70.51744,696.56158,7.56052,-2691.66854,-0.19568,-0.13808,-2691.73597,-0.19694,-0.13566,4438.685152331,-4054.99443,-0.21315,-0.15047
29075,29258,Oc1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,YCSYZVHSPGWCDI-FOCLMDBBSA-N,-3.496,454.26713,-61.93769,768.114,8.14774,-4054.97305,-0.2146,-0.13638,-4055.04017,-0.20302,-0.12405,5205.493553381,-1837.8143,-0.14499,-0.06481
29076,29259,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4C(=O)O,YEKCIOWPBWFYLA-FOCLMDBBSA-N,-4.062,305.46786,-13.87074,539.74683,6.27358,-2057.06865,-0.19004,-0.10467,-2057.08073,-0.19078,-0.10335,2432.489558089,-4678.386,-0.23062,-0.16573
29077,29260,c1c(O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4O,YFUIAINRFPDIBT-FOCLMDBBSA-N,-4.17,290.81128,-34.55419,517.94145,6.09463,-1786.77311,-0.16096,-0.07386,-1786.81142,-0.17208,-0.08627,2116.12113977,-1858.76576,-0.184,-0.09868
29078,29261,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)cc4,YGOIINCGIQOLIQ-FOCLMDBBSA-N,-4.291,422.16009,-29.383,704.68614,7.6272,-4054.99465,-0.21324,-0.15044,-4055.02339,-0.20248,-0.13774,5359.904840257,-1727.21134,-0.15473,-0.07786
29079,29262,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)ccc4,YHFONOVOEGJUTM-FOCLMDBBSA-N,-3.766,320.93297,-41.16256,562.96405,6.46412,-1837.81419,-0.145,-0.0648,-1837.85907,-0.15768,-0.0771,2410.138950335,-2126.51925,-0.18283,-0.1269
29080,29263,Nc1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,YKKKJIOGJDNRNY-FOCLMDBBSA-N,-4.762,465.65681,-45.1373,783.95892,8.27777,-4678.38584,-0.23065,-0.16574,-4678.43397,-0.21481,-0.14669,6617.487779648,-1893.1187,-0.14358,-0.06791
29081,29264,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YKUUFRYVUQMOEZ-VAWYXSNFSA-N,-1.021,293.36174,-13.99046,521.55107,6.12425,-1858.76575,-0.18411,-0.09875,-1858.7779,-0.18779,-0.09971,2107.532199598,-1858.7562,-0.18834,-0.09939
29082,29265,O=C(O)c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,YLSHWQYARDTKCN-FOCLMDBBSA-N,-4.047,303.3459,-33.39197,538.57787,6.26399,-1727.21109,-0.15474,-0.07784,-1727.24614,-0.16797,-0.08838,2090.729772779,-1957.91091,-0.19139,-0.10125
29083,29266,c1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,YNASHHXVJDWKDL-FOCLMDBBSA-N,-5.178,345.35184,-39.28694,602.62161,6.78958,-2126.51839,-0.18284,-0.12693,-2126.55366,-0.18984,-0.12919,2920.267857688,-4054.97279,-0.22527,-0.14385
29084,29267,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,YNTZTLLUSSGRGG-FOCLMDBBSA-N,-3.651,327.23215,-44.58951,572.36102,6.54124,-1893.11909,-0.14356,-0.06786,-1893.16656,-0.16168,-0.08004,2580.802567262,-2314.88741,-0.20159,-0.12149
29085,29268,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,YNYRYFWZXMNGCB-FOCLMDBBSA-N,-1.598,295.60265,-13.92989,526.6681,6.16624,-1858.75614,-0.18831,-0.09937,-1858.76968,-0.1898,-0.10007,2095.867233491,-1782.51966,-0.14704,-0.07128
29086,29269,c1cc(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,YPHPOBALABITDT-FOCLMDBBSA-N,-5.095,302.16944,-14.69231,535.93563,6.2423,-1957.91088,-0.19141,-0.10125,-1957.92519,-0.1909,-0.09951,2242.2848946,-1786.77456,-0.1658,-0.07992
29087,29270,c1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4,YPSKATRTRVGISM-FOCLMDBBSA-N,-5.755,447.94942,-57.73746,756.42829,8.05184,-4054.97309,-0.22546,-0.144,-4055.03629,-0.21006,-0.13075,5323.757697879,-1711.61476,-0.16834,-0.08022
29088,29271,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)S(=O)(=O)O,YRBSBJVLJHUCGH-CCEZHUSRSA-N,-1.566,373.13058,-55.162,646.19626,7.14719,-2314.8872,-0.20149,-0.12143,-2314.94004,-0.20166,-0.12481,3370.320673255,-2503.28079,-0.19202,-0.14197
29089,29272,Fc1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,YSGUGXXTBGNVAY-FOCLMDBBSA-N,-6.206,309.55518,-33.95663,546.86771,6.33202,-1782.51965,-0.14706,-0.07129,-1782.55544,-0.16383,-0.08184,2262.847138447,-4054.978,-0.22947,-0.15128
29090,29273,c1c(N)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,YUXGMTSALIFVTE-FOCLMDBBSA-N,-4.796,291.19091,-36.88661,519.28846,6.10568,-1786.77457,-0.16595,-0.08001,-1786.81511,-0.17731,-0.0908,2105.534201616,-1782.51003,-0.15636,-0.07347
29091,29274,O=C(O)c(c1)c(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,YWKSWHGPRSHWMW-FOCLMDBBSA-N,-3.976,287.77241,-33.21221,515.40757,6.07383,-1711.61491,-0.16839,-0.08024,-1711.65019,-0.17733,-0.08765,1925.305879311,-2880.04826,-0.19726,-0.13994
29092,29275,c1ccc(O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)c(O)c(c4)O,YXFMGNGPARQQGE-FOCLMDBBSA-N,-4.026,390.93658,-60.65598,670.50181,7.34666,-2503.28021,-0.19199,-0.14199,-2503.33773,-0.19429,-0.14136,3956.264051687,-2057.06796,-0.18896,-0.10185
29093,29276,Nc1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,YXKNKTVUDXUJPY-FOCLMDBBSA-N,-4.406,433.37774,-44.47259,739.32677,7.91149,-4054.97837,-0.22952,-0.15134,-4055.02635,-0.21366,-0.14225,5461.908454137,-1837.8212,-0.14364,-0.06325
29094,29277,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,YYVFIBLCVQXQMU-FOCLMDBBSA-N,-3.602,313.40332,-40.30496,554.55348,6.39509,-1782.50989,-0.15639,-0.07348,-1782.55313,-0.16904,-0.08574,2230.589711873,-1786.77706,-0.16435,-0.07908
29095,29278,O=C(O)c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,YYYMZWCFGKEHSE-FOCLMDBBSA-N,-4.635,432.49934,-81.18647,727.14465,7.81151,-2880.04771,-0.19714,-0.13994,-2880.12636,-0.19864,-0.13847,5079.539496386,-1782.51523,-0.14691,-0.06475
29096,29279,Nc1cccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4N,YZGANVKYRBGPED-FOCLMDBBSA-N,-4.77,306.87684,-14.18202,543.16224,6.30161,-2057.06794,-0.18906,-0.10194,-2057.07995,-0.18809,-0.09968,2392.920311268,-2314.90709,-0.20609,-0.14624
29097,29280,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(O)c4O,YZGXQASOFRUDIJ-FOCLMDBBSA-N,-3.655,318.70978,-41.42041,559.61384,6.43662,-1837.82118,-0.14377,-0.0633,-1837.86429,-0.16253,-0.07781,2420.722389552,-1858.77312,-0.18297,-0.09605
29098,29281,c1cc(C(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(C(=O)O)c4C(=O)O,YZSFRXIFCUWVMS-FOCLMDBBSA-N,-4.109,290.69862,-34.35549,517.06025,6.0874,-1786.7771,-0.16438,-0.07909,-1786.81408,-0.17794,-0.08984,2111.612706196,-1938.1045,-0.18963,-0.10607
29099,29282,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)C(=O)O,YZYDWXGWALEMBZ-FOCLMDBBSA-N,-3.537,312.29806,-39.14638,551.47284,6.36981,-1782.51509,-0.14692,-0.06474,-1782.55783,-0.16003,-0.07754,2243.544757012,-1858.76494,-0.18826,-0.09838
29100,29283,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)cc(O)c4O,ZASUPAYXHSKGLO-FOCLMDBBSA-N,-3.794,369.30437,-51.23057,641.07445,7.10515,-2314.9068,-0.20626,-0.14626,-2314.95448,-0.20255,-0.13824,3367.500678481,-2126.50141,-0.18443,-0.13159
29101,29284,Nc1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)cc(c4)N,ZEEKVAHKRLQWRQ-FOCLMDBBSA-N,-4.205,294.43498,-14.86264,525.31987,6.15518,-1858.77309,-0.18293,-0.09603,-1858.78608,-0.18595,-0.09713,2084.16432144,-2057.06787,-0.19108,-0.10412
29102,29285,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,ZEXBLWCSAQWHML-FOCLMDBBSA-N,-4.922,323.15083,-34.41007,567.68535,6.50286,-1938.10408,-0.18962,-0.10607,-1938.13696,-0.19469,-0.1119,2493.32367355,-1858.76958,-0.19025,-0.10066
29103,29286,Oc1cc(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(O)c(c4)O,ZFKSWIXMPOXFBU-FOCLMDBBSA-N,-3.921,296.77464,-16.00367,529.54025,6.18982,-1858.76494,-0.18829,-0.09839,-1858.78048,-0.18847,-0.09753,2064.286897465,-1660.46339,-0.1754,-0.08918
29104,29287,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,ZFPBGDZTJIXYJS-FOCLMDBBSA-N,-4.328,345.67335,-40.52196,602.17236,6.78589,-2126.50054,-0.18442,-0.13172,-2126.53801,-0.19027,-0.13142,2893.065883299,-2057.06795,-0.19115,-0.10474
29105,29288,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4,ZHMUOMWFGSBSOX-BUHFOSPRSA-N,-1.506,306.17156,-13.09596,541.01947,6.28402,-2057.06786,-0.19109,-0.10413,-2057.07866,-0.19038,-0.10218,2413.261248985,-1957.92349,-0.19563,-0.10758
29106,29289,c1ccc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ZKOBLCLXYZDAFC-FOCLMDBBSA-N,-3.761,296.57678,-15.10813,529.41951,6.18882,-1858.76958,-0.19028,-0.10067,-1858.78431,-0.19104,-0.10026,2078.106442603,-1938.1186,-0.18037,-0.12506
29107,29290,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)cc4C(=O)O,ZKQPEKJZUNWFPP-FOCLMDBBSA-N,-3.581,280.44993,-13.67777,502.41015,5.96717,-1660.46333,-0.17542,-0.08917,-1660.47541,-0.18326,-0.0943,1820.217979009,-1837.812,-0.15052,-0.06662
29108,29291,c1cc(C(=O)O)c(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,ZKSYVBRRADPNIU-FOCLMDBBSA-N,-4.0,306.83926,-14.13945,543.52498,6.30459,-2057.06798,-0.19117,-0.10474,-2057.07985,-0.19044,-0.10217,2396.258410752,-2126.50213,-0.17927,-0.12632
29109,29292,c1c(O)c(O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(O)ccc4,ZKWTUPDOQHGHNS-FOCLMDBBSA-N,-4.225,302.79361,-14.4949,538.72426,6.26519,-1957.92343,-0.19565,-0.10758,-1957.93744,-0.195,-0.10541,2236.728788904,-1727.20864,-0.14744,-0.07785
29110,29293,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)ccc4N,ZLYVBVQQXYCQRJ-FOCLMDBBSA-N,-4.142,322.14756,-30.19174,566.45185,6.49274,-1938.11816,-0.18042,-0.12506,-1938.14513,-0.18767,-0.12452,2451.983421363,-1786.77466,-0.16049,-0.07563
29111,29294,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(C(=O)O)c(c4)C(=O)O,ZNBZOGWYPSRNHA-FOCLMDBBSA-N,-3.582,321.33161,-43.54628,565.19349,6.48241,-1837.81182,-0.15054,-0.06661,-1837.86017,-0.16314,-0.07962,2392.708998767,-1861.92535,-0.16623,-0.07999
29112,29295,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZNCYHXZLCYHZCI-FOCLMDBBSA-N,-1.591,342.95152,-39.526,595.99637,6.73521,-2126.50127,-0.17923,-0.12634,-2126.53806,-0.18782,-0.12904,2947.806607693,-1937.09183,-0.15806,-0.08234
29113,29296,c1c(N)c(N)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,ZNGIXPLNLWVIIB-FOCLMDBBSA-N,-4.296,303.43603,-33.78559,538.62552,6.26438,-1727.20853,-0.14745,-0.07785,-1727.24566,-0.16158,-0.0884,2102.132407395,-2880.05579,-0.19541,-0.14842
29114,29297,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,ZNPAIBAIYPRWPJ-CCEZHUSRSA-N,-1.611,291.19807,-37.61291,518.6399,6.10036,-1786.77468,-0.16049,-0.07562,-1786.81578,-0.1734,-0.08681,2103.505838416,-1727.21339,-0.14696,-0.06562
29115,29298,c1cc(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(c4)N,ZNRDXWCCASAQNG-FOCLMDBBSA-N,-4.312,297.93795,-44.64855,530.35237,6.19648,-1861.92531,-0.16624,-0.08,-1861.97622,-0.17925,-0.09104,2243.876444822,-1711.61474,-0.17398,-0.08405
29116,29299,c1c(F)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,ZOCJAPPHIZUIJP-FOCLMDBBSA-N,-5.757,299.57752,-42.79416,530.2579,6.19571,-1937.09252,-0.15802,-0.08233,-1937.13862,-0.1738,-0.09041,2427.732024733,-4678.40666,-0.24263,-0.16492
29117,29300,Fc1c(F)c(F)c(F)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(F)cc4F,ZQPZURZFCAQKLJ-FOCLMDBBSA-N,-5.922,433.97324,-79.74446,739.25038,7.91086,-2880.05509,-0.19543,-0.14837,-2880.13214,-0.1983,-0.14713,5105.82117558,-1858.76353,-0.18752,-0.0974
29118,29301,c1cc(S(=O)(=O)O)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,ZQVCWNMYJRHUQH-CCEZHUSRSA-N,-2.715,304.4572,-34.114,541.5597,6.28846,-1727.21318,-0.14697,-0.06563,-1727.25092,-0.15983,-0.07743,2082.689495584,-3431.55956,-0.22096,-0.13549
29119,29302,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4,ZQVZDOCCNVMYOV-CCEZHUSRSA-N,-2.63,287.05989,-29.87305,512.76065,6.05211,-1711.61525,-0.17399,-0.08403,-1711.64909,-0.18541,-0.0934,1963.888099322,-1671.90898,-0.16129,-0.07533
29120,29303,Nc1ccc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cc(N)c(N)c4N,ZSYIAHZTRFUQAV-FOCLMDBBSA-N,-4.177,469.34999,-44.38099,822.10687,8.59085,-4678.4067,-0.24261,-0.16489,-4678.45427,-0.2189,-0.1469,6462.612234306,-1711.61502,-0.1766,-0.08686
29121,29304,c1cc(F)cc(c12)S/C(C2=O)=C(C3=O)/Sc(c34)cccc4F,ZWKRWZBILHYFHR-FOCLMDBBSA-N,-5.717,296.23614,-15.15076,527.86209,6.17604,-1858.76351,-0.18747,-0.09735,-1858.77835,-0.18862,-0.09715,2080.853382702,-2314.89819,-0.18371,-0.12586
29122,29305,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZYRCLRINUUXBEB-VAWYXSNFSA-N,-0.984,405.54501,-46.70802,689.90657,7.50591,-3431.55985,-0.22101,-0.1355,-3431.61054,-0.20733,-0.1257,4230.350701562,-1938.11533,-0.17405,-0.13383
29123,29306,c1c(N)cc(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)ccc(c4)N,ZZICNLXKSTYVMY-FOCLMDBBSA-N,-4.294,295.31394,-29.4463,526.15455,6.16203,-1671.90907,-0.1613,-0.07535,-1671.94148,-0.17251,-0.08626,1942.74397262,-1858.76535,-0.18988,-0.10138
29124,29307,c1c(N)c(N)c(N)c(c12)S/C(C2=O)=C(C3=O)/Sc(c34)c(N)c(N)cc4N,ZZWQWEWPMRZQDD-FOCLMDBBSA-N,-4.52,287.39417,-31.25503,514.61512,6.06733,-1711.61523,-0.17661,-0.08686,-1711.64932,-0.18626,-0.09481,1946.090554011,-1711.61566,-0.1695,-0.08263
29125,29308,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,WKEPEPOQJMRYJM-UHFFFAOYSA-N,-4.859,366.60442,-49.57575,633.23421,7.04081,-2314.89765,-0.18372,-0.12587,-2314.9441,-0.18996,-0.12696,3474.76572237,-4678.38096,-0.23556,-0.16256
29126,29309,Nc1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,ACQXXVIEQRCFLM-UHFFFAOYSA-N,-3.438,319.19249,-28.27507,560.83671,6.44666,-1938.11495,-0.17399,-0.13388,-1938.14055,-0.18373,-0.13776,2519.716361165,-1711.61895,-0.1657,-0.07947
29127,29310,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,ADBMHRJCMGCAJH-UHFFFAOYSA-N,-4.426,296.7101,-15.90908,529.61951,6.19047,-1858.76527,-0.18991,-0.10138,-1858.78078,-0.19013,-0.10038,2065.898497332,-4678.40394,-0.22537,-0.16453
29128,29311,Nc1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,ADGBCBMRLDJUJE-UHFFFAOYSA-N,-3.56,286.93799,-27.45502,513.01058,6.05416,-1711.6158,-0.16951,-0.08265,-1711.64599,-0.17965,-0.09094,1953.177560711,-1782.51157,-0.15421,-0.06801
29129,29312,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,AEIVQLUWWVCZCW-UHFFFAOYSA-N,-4.47,469.45555,-50.98891,803.21205,8.43578,-4678.38096,-0.23552,-0.16257,-4678.43641,-0.21589,-0.14462,6592.700005139,-2314.87474,-0.20882,-0.1171
29130,29313,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,AEPLMLJSKGNSPF-UHFFFAOYSA-N,-4.207,285.49759,-28.1885,509.70066,6.027,-1711.61914,-0.16572,-0.07946,-1711.64981,-0.17694,-0.09002,1971.936788366,-1786.77433,-0.16354,-0.07741
29131,29314,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,AFXXDDREVLOKAV-UHFFFAOYSA-N,-5.571,462.26848,-34.16371,763.24665,8.10779,-4678.40393,-0.22538,-0.16451,-4678.43869,-0.20871,-0.14647,6458.738868587,-1786.77092,-0.16607,-0.07817
29132,29315,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,AILXIRAJPHWWEW-UHFFFAOYSA-N,-4.089,313.24477,-39.78357,553.1417,6.38351,-1782.51142,-0.15421,-0.06801,-1782.55493,-0.16599,-0.0806,2225.465383339,-1957.92414,-0.18287,-0.09526
29133,29316,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,AMDLKHYGGNTOOY-UHFFFAOYSA-N,-1.189,376.0213,-56.28237,653.55063,7.20754,-2314.87452,-0.20882,-0.1171,-2314.93053,-0.20395,-0.11696,3291.024228758,-4678.36894,-0.21829,-0.17244
29134,29317,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,ANFUVPDADUODKI-UHFFFAOYSA-N,-6.045,290.87175,-35.93109,517.29156,6.08929,-1786.7744,-0.16355,-0.0774,-1786.81497,-0.17691,-0.08944,2123.253192942,-1938.10347,-0.20025,-0.11569
29135,29318,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,AOHOYFHNBPOEAW-UHFFFAOYSA-N,-6.026,292.6477,-36.77029,522.19675,6.12955,-1786.77087,-0.16607,-0.07816,-1786.81141,-0.1765,-0.08701,2084.364327523,-3431.55398,-0.20735,-0.13575
29136,29319,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,AOVLSRFGBKYWGO-UHFFFAOYSA-N,-4.447,300.3025,-15.02593,533.81055,6.22486,-1957.92419,-0.18286,-0.09524,-1957.93745,-0.18479,-0.09515,2244.55107918,-2057.06306,-0.19128,-0.10504
29137,29320,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4C(=O)O,APOLRIZQQYOQOY-UHFFFAOYSA-N,-5.077,460.89731,-39.58246,781.09302,8.25426,-4678.36864,-0.2182,-0.17252,-4678.40906,-0.20604,-0.15979,6683.421718541,-2691.67561,-0.19322,-0.13601
29138,29321,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,AQCFITGCCPATHA-UHFFFAOYSA-N,-4.322,328.44283,-35.32222,581.64168,6.6174,-1938.10325,-0.20022,-0.11568,-1938.13639,-0.19907,-0.11772,2389.074427832,-3431.56092,-0.22664,-0.14191
29139,29322,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(N)c4N,ARCXUVLAMROWGZ-UHFFFAOYSA-N,-4.395,385.68076,-31.39762,662.10238,7.27772,-3431.55429,-0.20733,-0.13569,-3431.58608,-0.19816,-0.13349,4431.079514611,-2354.49656,-0.19839,-0.11223
29140,29323,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,ASBQCUQUYYAOQM-UHFFFAOYSA-N,-4.487,306.40468,-13.71579,543.03385,6.30055,-2057.06302,-0.1913,-0.10504,-2057.07437,-0.19022,-0.10231,2400.652237198,-2156.21008,-0.19263,-0.10612
29141,29324,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,ASTFGFKGAQBXDA-UHFFFAOYSA-N,-4.439,412.562,-69.95702,707.38327,7.64934,-2691.67515,-0.19327,-0.13606,-2691.74106,-0.19658,-0.13686,4503.863876768,-1660.45919,-0.18219,-0.09285
29142,29325,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ATQGHBAUQMMEMX-UHFFFAOYSA-N,-1.475,409.55412,-48.59788,697.57867,7.56887,-3431.56136,-0.22665,-0.1419,-3431.61343,-0.21058,-0.12838,4141.145045522,-1727.21351,-0.15116,-0.07118
29143,29326,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)C(=O)O,AVQKBYDTEHRYNH-UHFFFAOYSA-N,-4.98,324.32006,-12.44747,569.23689,6.5156,-2354.49663,-0.19842,-0.11224,-2354.5066,-0.19361,-0.10587,2916.543324119,-3431.56381,-0.21781,-0.1429
29144,29327,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,AXIGRWCNVRYNAC-UHFFFAOYSA-N,-3.971,311.60437,-12.9845,548.8149,6.348,-2156.21011,-0.19252,-0.10604,-2156.22094,-0.19121,-0.10324,2593.774617792,-1660.46044,-0.18292,-0.09418
29145,29328,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,AXVWTBNGQOBKQS-UHFFFAOYSA-N,-2.235,282.62594,-14.30941,505.70833,5.99423,-1660.45919,-0.18222,-0.09287,-1660.47351,-0.18818,-0.09714,1814.081819272,-4678.39287,-0.22606,-0.16743
29146,29329,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,AZOBQWFQVDXQSD-UHFFFAOYSA-N,-4.396,304.31903,-35.22844,541.17941,6.28534,-1727.21315,-0.15115,-0.07119,-1727.25105,-0.16427,-0.08326,2084.813806737,-1837.81155,-0.14337,-0.06915
29147,29330,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,BACAHKIGVHQXKX-UHFFFAOYSA-N,-2.331,389.79101,-33.65148,686.72893,7.47983,-3431.56411,-0.21781,-0.14293,-3431.59899,-0.20329,-0.13853,4444.165396177,-1782.51063,-0.14402,-0.07049
29148,29331,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,BBWCANATJVNQMP-UHFFFAOYSA-N,-4.487,283.2683,-15.17328,508.2221,6.01486,-1660.46036,-0.1829,-0.09417,-1660.47541,-0.18802,-0.09769,1797.341699757,-2156.20679,-0.19096,-0.10437
29149,29332,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,BBZOHJKMXMQNNO-UHFFFAOYSA-N,-4.131,472.70129,-47.36856,822.15067,8.59121,-4678.39282,-0.22606,-0.16754,-4678.4429,-0.21053,-0.14973,6636.309811459,-1858.76285,-0.18344,-0.09946
29150,29333,Fc1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,BDBJADNHFTXXTB-UHFFFAOYSA-N,-5.766,320.52357,-43.30194,563.47166,6.46828,-1837.81142,-0.14338,-0.06915,-1837.85908,-0.1587,-0.08156,2412.457102348,-1858.76713,-0.18238,-0.09512
29151,29334,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,BFPIMAHXBNGOBZ-UHFFFAOYSA-N,-3.585,312.43708,-38.99329,551.64807,6.37125,-1782.51057,-0.14404,-0.07048,-1782.55349,-0.15948,-0.08219,2244.595123504,-1727.20936,-0.1571,-0.07539
29152,29335,Oc1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,BFSUEYSNCIXRMO-UHFFFAOYSA-N,-4.555,312.47703,-14.75538,551.75407,6.37212,-2156.20688,-0.19098,-0.10441,-2156.21964,-0.1889,-0.10046,2558.574007761,-2126.51837,-0.18117,-0.12376
29153,29336,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,BJKMVODGCNJKRO-UHFFFAOYSA-N,-5.576,293.33767,-13.31267,522.13741,6.12906,-1858.76282,-0.18343,-0.09944,-1858.77418,-0.18732,-0.10066,2114.395048638,-2691.67525,-0.1927,-0.14581
29154,29337,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4,BKYSDVOUZLEKLD-UHFFFAOYSA-N,-5.858,293.36215,-13.66857,521.62121,6.12483,-1858.76709,-0.18232,-0.09506,-1858.7787,-0.18588,-0.09664,2105.999024702,-2184.72522,-0.19163,-0.1081
29155,29338,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,BLWLUCVPMDMKFK-UHFFFAOYSA-N,-4.735,304.2032,-34.51069,539.88725,6.27473,-1727.20918,-0.15711,-0.07539,-1727.24725,-0.16919,-0.08695,2083.317069823,-2057.06924,-0.18946,-0.10137
29156,29339,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,BMSDGMNDKWRNRY-UHFFFAOYSA-N,-4.142,345.50186,-38.95672,602.01302,6.78458,-2126.51733,-0.1812,-0.1238,-2126.55263,-0.18792,-0.12364,2923.937145652,-2156.21574,-0.19034,-0.10332
29157,29340,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,BMYDXWHSAOSRSA-UHFFFAOYSA-N,-1.084,412.44397,-69.74538,700.86861,7.59587,-2691.67461,-0.19258,-0.14579,-2691.74034,-0.19626,-0.14594,4495.356145734,-5301.78304,-0.24434,-0.17645
29158,29341,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,BNORHVIEAAWBTB-UHFFFAOYSA-N,-4.706,322.7637,-27.08476,568.41066,6.50882,-2184.7256,-0.19169,-0.10811,-2184.75375,-0.1913,-0.10867,2369.500182517,-4678.38896,-0.23296,-0.15855
29159,29342,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,BNXBTLCUWMZNHD-UHFFFAOYSA-N,-4.318,306.84236,-13.85025,543.34725,6.30313,-2057.06926,-0.18946,-0.10135,-2057.08069,-0.18853,-0.09941,2394.489581336,-2057.06885,-0.18827,-0.102
29160,29343,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,BNYDLCCXRKQGCQ-UHFFFAOYSA-N,-4.113,312.18216,-13.70937,551.06987,6.3665,-2156.21574,-0.19033,-0.10328,-2156.22745,-0.18925,-0.10049,2582.406118981,-4678.38486,-0.24134,-0.15991
29161,29344,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,BPWGZGDIHJSRIV-UHFFFAOYSA-N,-3.612,501.96304,-49.70603,832.20033,8.67368,-5301.78325,-0.24436,-0.17644,-5301.83672,-0.22135,-0.15136,7887.622748606,-1782.52287,-0.14151,-0.06361
29162,29345,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,BQRDGDZLPNLFQJ-UHFFFAOYSA-N,-2.656,461.81903,-41.89438,780.37405,8.24835,-4678.38907,-0.23296,-0.15854,-4678.43372,-0.21514,-0.14417,6544.555881941,-1861.9307,-0.16157,-0.07395
29163,29346,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,BQSRBKWJOWTDLY-UHFFFAOYSA-N,-4.452,305.55452,-13.64791,539.92877,6.27507,-2057.06885,-0.18826,-0.10199,-2057.08061,-0.18896,-0.10068,2430.548561819,-2012.24391,-0.15658,-0.08045
29164,29347,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,BRAKFMVBCOGSHS-UHFFFAOYSA-N,-4.163,468.82465,-51.66244,773.96204,8.19573,-4678.38492,-0.2413,-0.15988,-4678.44138,-0.2192,-0.14325,6577.0384847,-2691.6686,-0.19148,-0.1457
29165,29348,Fc1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,BRPNGEICIXRDLX-UHFFFAOYSA-N,-6.04,310.79249,-36.22255,548.56056,6.34591,-1782.52285,-0.14152,-0.06364,-1782.56254,-0.15965,-0.07774,2265.17447904,-1671.90655,-0.16804,-0.08073
29166,29349,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,BSZPYVKDIFQNTH-UHFFFAOYSA-N,-6.031,296.93163,-47.44056,528.46549,6.181,-1861.93073,-0.16155,-0.07393,-1861.98321,-0.17511,-0.08618,2245.05987109,-2503.29569,-0.18921,-0.14275
29167,29350,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,BTGROHGGXSAXRB-UHFFFAOYSA-N,-4.318,304.99499,-50.61224,538.33385,6.26198,-2012.24402,-0.15666,-0.08044,-2012.30031,-0.17328,-0.09033,2594.481052219,-1727.21426,-0.15212,-0.07062
29168,29351,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,BTSLKRWTEOUMMM-UHFFFAOYSA-N,-4.729,410.74224,-69.89859,703.41299,7.61675,-2691.66793,-0.19145,-0.14573,-2691.73529,-0.19497,-0.14201,4561.065277481,-2503.28598,-0.18801,-0.14511
29169,29352,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(C(=O)O)c4C(=O)O,BUGFOGHSVNYACS-UHFFFAOYSA-N,-4.657,296.42433,-30.7861,529.9526,6.1932,-1671.90662,-0.16808,-0.08075,-1671.93926,-0.18156,-0.09143,1927.629615792,-1957.91544,-0.18703,-0.09955
29170,29353,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,BUMPOHBYVDKPGZ-UHFFFAOYSA-N,-3.565,392.69206,-57.81927,676.05443,7.39223,-2503.2947,-0.18916,-0.14287,-2503.34856,-0.19375,-0.14302,3917.420501493,-3431.5706,-0.21118,-0.14551
29171,29354,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,BUXZKFYAMIMXTL-UHFFFAOYSA-N,-4.616,303.23186,-34.03673,536.89612,6.25018,-1727.21415,-0.15214,-0.07064,-1727.25112,-0.1645,-0.08238,2102.117348788,-1957.9162,-0.18711,-0.1015
29172,29355,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,BVYJYTKAPHCXOF-UHFFFAOYSA-N,-6.153,390.81976,-59.65648,672.81384,7.36563,-2503.28509,-0.18794,-0.14511,-2503.34198,-0.19288,-0.14289,3977.643276458,-1858.7718,-0.18456,-0.09888
29173,29356,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4,BWRRFUBULKFFPN-UHFFFAOYSA-N,-5.84,299.83625,-13.25849,532.59713,6.2149,-1957.9154,-0.18705,-0.09954,-1957.92633,-0.18814,-0.09944,2254.662309088,-4678.36807,-0.22398,-0.17622
29174,29357,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,BWYHDZAGRZHCHH-UHFFFAOYSA-N,-3.601,387.80339,-28.84242,655.16649,7.2208,-3431.57095,-0.2112,-0.14549,-3431.60059,-0.20164,-0.13102,4369.904478552,-2012.24942,-0.16052,-0.07463
29175,29358,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,BXJMOWAZHYEYKM-UHFFFAOYSA-N,-2.349,300.46566,-14.75896,533.88893,6.2255,-1957.91616,-0.18712,-0.10151,-1957.92882,-0.18757,-0.10003,2232.864300795,-1786.77519,-0.16345,-0.0763
29176,29359,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,BYMIPZNWNILSEX-UHFFFAOYSA-N,-1.482,293.76118,-14.05795,523.03554,6.13643,-1858.77176,-0.1845,-0.09885,-1858.78405,-0.18775,-0.1,2101.689071338,-2012.24363,-0.15163,-0.07002
29177,29360,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,BZFGRPCAIOOXOM-UHFFFAOYSA-N,-4.141,455.22675,-36.22338,750.57894,8.00383,-4678.36779,-0.22398,-0.17616,-4678.40568,-0.20958,-0.16055,6858.571096229,-1957.91286,-0.18616,-0.09998
29178,29361,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CAUTUIMNIUJBMF-UHFFFAOYSA-N,-2.668,304.53436,-43.34185,537.33637,6.2538,-2012.24937,-0.1605,-0.0746,-2012.29831,-0.17004,-0.08244,2582.269085387,-2314.88675,-0.18774,-0.13024
29179,29362,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,CAVLKFQZYUXROF-UHFFFAOYSA-N,-4.716,291.58587,-40.0806,520.37035,6.11456,-1786.77517,-0.16348,-0.0763,-1786.81834,-0.175,-0.08717,2087.550131518,-1957.91385,-0.19231,-0.10315
29180,29363,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,CCDJRNXULASPJO-UHFFFAOYSA-N,-3.546,305.05986,-50.6785,538.97855,6.26727,-2012.24364,-0.15164,-0.07002,-2012.30135,-0.1667,-0.08182,2590.245755655,-1893.11457,-0.14765,-0.06411
29181,29364,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,CEONCZSYRFEMAW-UHFFFAOYSA-N,-4.055,299.93022,-14.0343,531.50599,6.20595,-1957.91293,-0.18613,-0.09996,-1957.92495,-0.18805,-0.09938,2254.195479674,-5301.78247,-0.24226,-0.16983
29182,29365,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,CFPZUWPEMRHLPA-UHFFFAOYSA-N,-3.83,367.05898,-51.83279,633.13039,7.03996,-2314.88637,-0.18777,-0.13024,-2314.93548,-0.19238,-0.12763,3452.838132207,-1893.12158,-0.13724,-0.06107
29183,29366,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CHIRZCVBNORXAD-UHFFFAOYSA-N,-2.358,303.19988,-16.17292,539.81761,6.27416,-1957.91385,-0.19233,-0.10316,-1957.92951,-0.19039,-0.10004,2207.954721452,-1782.519,-0.14026,-0.06887
29184,29367,Fc1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,CHTWJOHORZJKBA-UHFFFAOYSA-N,-6.053,329.28639,-48.65071,576.74665,6.57723,-1893.11484,-0.14766,-0.0641,-1893.16669,-0.16142,-0.07721,2551.19902771,-1861.93704,-0.16099,-0.07757
29185,29368,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CHXVVYSKAVTLSJ-UHFFFAOYSA-N,-2.629,503.59829,-58.8248,865.77119,8.94919,-5301.78246,-0.24227,-0.16981,-5301.84677,-0.21807,-0.14993,7832.182182935,-3431.54748,-0.21887,-0.13784
29186,29369,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,CJBNSPVSITXWAW-UHFFFAOYSA-N,-6.056,328.3475,-46.66582,573.35613,6.5494,-1893.12213,-0.13726,-0.06109,-1893.17345,-0.15661,-0.07636,2585.140360237,-1893.11327,-0.14932,-0.06651
29187,29370,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,CJMZDXXWAVYMHA-UHFFFAOYSA-N,-5.978,310.43217,-32.61536,547.24547,6.33512,-1782.51908,-0.14024,-0.06891,-1782.55291,-0.1558,-0.07965,2273.480847985,-1957.91762,-0.18791,-0.10317
29188,29371,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,CNJCUQCKQZNDQI-UHFFFAOYSA-N,-3.723,294.70387,-40.34654,523.20061,6.13779,-1861.93707,-0.16091,-0.07747,-1861.98141,-0.17235,-0.08612,2269.882688248,-2314.87962,-0.2001,-0.11685
29189,29372,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)C(=O)O,CNLWLVULIFDNPZ-UHFFFAOYSA-N,-4.996,393.29364,-41.0431,682.08675,7.44173,-3431.54782,-0.21886,-0.13787,-3431.59141,-0.20326,-0.13512,4439.639439572,-1671.90756,-0.16839,-0.08116
29190,29373,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,CPLAXQYHZGICBM-UHFFFAOYSA-N,-3.594,328.84416,-45.66297,574.36336,6.55767,-1893.11348,-0.14931,-0.06648,-1893.1621,-0.16173,-0.07827,2570.812834437,-1786.77505,-0.16123,-0.07346
29191,29374,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,CRRSSGNBQFMOOS-UHFFFAOYSA-N,-5.634,299.64172,-13.20741,530.83681,6.20046,-1957.91765,-0.188,-0.10319,-1957.92884,-0.19001,-0.10273,2267.589816898,-2012.25252,-0.1596,-0.07332
29192,29375,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,CSGMIALURLLOIB-UHFFFAOYSA-N,-3.389,369.22771,-55.41111,636.22179,7.06533,-2314.87902,-0.20017,-0.11682,-2314.93287,-0.19993,-0.12166,3423.386733702,-1937.08965,-0.15471,-0.07628
29193,29376,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,CSOBVYGFLSPSAO-UHFFFAOYSA-N,-2.361,295.33178,-29.74542,526.6271,6.16591,-1671.90777,-0.16838,-0.08114,-1671.93984,-0.18049,-0.09094,1944.669212511,-2314.87365,-0.20091,-0.1241
29194,29377,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)c(O)c4O,CTOGGYKHLSCMET-UHFFFAOYSA-N,-3.236,291.25223,-39.13769,518.64999,6.10044,-1786.77509,-0.16122,-0.07344,-1786.81821,-0.17464,-0.08549,2104.888368486,-4054.95197,-0.20681,-0.16349
29195,29378,c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,CTOOYVPUPQKJNU-UHFFFAOYSA-N,-3.496,304.58166,-44.9047,537.69097,6.25671,-2012.25249,-0.15952,-0.07326,-2012.30025,-0.17088,-0.08195,2567.971434759,-1893.11202,-0.14052,-0.06794
29196,29379,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)N,CTRYJFQWMVMMON-UHFFFAOYSA-N,-4.364,299.70455,-44.33802,530.32564,6.19626,-1937.09004,-0.15465,-0.07625,-1937.14008,-0.16968,-0.0862,2438.073570689,-2087.39739,-0.1617,-0.07455
29197,29380,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,CUPOGLRYJFVNBL-UHFFFAOYSA-N,-4.734,370.95818,-56.22681,641.42371,7.10802,-2314.87337,-0.20078,-0.12402,-2314.92777,-0.20164,-0.1279,3392.622767667,-2087.4021,-0.15489,-0.07348
29198,29381,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,CURVHTXZALOFNF-UHFFFAOYSA-N,-3.601,414.14704,-28.2021,713.47442,7.69932,-4054.9521,-0.20681,-0.16352,-4054.97919,-0.20043,-0.15748,5732.397000457,-4054.97305,-0.21937,-0.15252
29199,29382,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,CUXLMEDSLCDZLO-UHFFFAOYSA-N,-3.571,329.42761,-50.20579,576.5095,6.57528,-1893.11208,-0.14055,-0.06795,-1893.16595,-0.15753,-0.08097,2565.15136328,-2808.14491,-0.20378,-0.11621
29200,29383,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,CWGAHMJDTFIWSB-UHFFFAOYSA-N,-1.459,310.44104,-50.8231,546.07601,6.32552,-2087.39728,-0.1617,-0.07454,-2087.45323,-0.17118,-0.08387,2735.378929077,-1957.92708,-0.18741,-0.09991
29201,29384,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,CYWMRBPQZMXCJS-UHFFFAOYSA-N,-5.983,309.53411,-47.1578,544.4024,6.31179,-2087.40205,-0.15489,-0.07346,-2087.45653,-0.16793,-0.08262,2755.856506421,-1893.11429,-0.14257,-0.0625
29202,29385,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DACPFSCUKAWYSV-UHFFFAOYSA-N,-2.337,423.7607,-33.14749,734.24725,7.8698,-4054.97359,-0.2194,-0.15248,-4055.00737,-0.2076,-0.13706,5498.020606155,-2808.14519,-0.21401,-0.12771
29203,29386,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,DAGXLWNKZBCHEA-UHFFFAOYSA-N,-4.285,369.7418,-39.70698,642.43659,7.11633,-2808.14509,-0.20375,-0.11621,-2808.18737,-0.19619,-0.1076,3139.143153274,-4054.96407,-0.23361,-0.14943
29204,29387,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,DBMNLSPGJOBYFU-UHFFFAOYSA-N,-1.466,300.74359,-14.20953,534.42947,6.22994,-1957.92709,-0.18736,-0.09988,-1957.93917,-0.18839,-0.09956,2240.717123151,-1937.0838,-0.16443,-0.07757
29205,29388,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DDFSTYIVIQEOPQ-UHFFFAOYSA-N,-2.348,330.05484,-46.56069,578.25621,6.58962,-1893.11458,-0.14259,-0.06252,-1893.16498,-0.15618,-0.07556,2562.960373259,-1948.42151,-0.1415,-0.06218
29206,29389,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,DDGAXKFLWSETLN-UHFFFAOYSA-N,-6.147,362.86944,-36.95263,625.01801,6.97338,-2808.14545,-0.214,-0.12771,-2808.18465,-0.20347,-0.11774,3245.743533572,-1711.61958,-0.16311,-0.07565
29207,29390,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DEKGXCRICCSELA-UHFFFAOYSA-N,-1.084,440.81263,-52.89948,738.00048,7.9006,-4054.96442,-0.23361,-0.14945,-4055.02191,-0.21369,-0.13874,5349.694989128,-2156.21003,-0.19337,-0.10622
29208,29391,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,DEUSHZJNEMCRSX-UHFFFAOYSA-N,-4.329,302.96744,-45.89784,538.03899,6.25956,-1937.08412,-0.16442,-0.07756,-1937.13562,-0.1759,-0.08734,2380.905072448,-1858.76251,-0.18838,-0.09904
29209,29392,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,DEYMNDHBVZUWTE-UHFFFAOYSA-N,-6.147,336.25816,-50.90913,585.05798,6.64544,-1948.42143,-0.14154,-0.06222,-1948.47639,-0.16104,-0.0771,2749.118611674,-2012.24391,-0.15914,-0.07305
29210,29393,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,DHMYKSRPKPUBCO-UHFFFAOYSA-N,-3.517,285.88161,-31.38634,511.05325,6.0381,-1711.61973,-0.16311,-0.07564,-1711.65299,-0.17455,-0.08627,1954.285551249,-1727.21119,-0.15225,-0.07518
29211,29394,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DIJRJBOTOASKPZ-UHFFFAOYSA-N,-3.576,312.94929,-13.83159,552.65675,6.37953,-2156.21008,-0.19333,-0.1062,-2156.22141,-0.19057,-0.10197,2552.590231,-3431.54137,-0.22162,-0.13611
29212,29395,c1c(N)c(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,DLAJVQLZCYKLJX-UHFFFAOYSA-N,-3.565,295.5105,-14.34815,525.86683,6.15967,-1858.76246,-0.18836,-0.099,-1858.77661,-0.19025,-0.09967,2100.614456148,-1727.22127,-0.1501,-0.07079
29213,29396,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,DLEZFXPAEYJRNG-UHFFFAOYSA-N,-5.872,305.91924,-47.80654,540.71172,6.2815,-2012.24385,-0.15915,-0.07304,-2012.29533,-0.17024,-0.08364,2560.815654276,-1937.08925,-0.15733,-0.08057
29214,29397,Nc1c(N)c(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,DMDPCSXJQGUPSV-UHFFFAOYSA-N,-3.528,302.90297,-30.135,535.98569,6.24271,-1727.21113,-0.15222,-0.07517,-1727.24211,-0.16216,-0.0846,2112.231404218,-1937.08821,-0.16341,-0.07898
29215,29398,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,DMZAJECNZSMTMK-UHFFFAOYSA-N,-4.134,385.18328,-35.97301,655.33545,7.22219,-3431.54154,-0.22168,-0.13614,-3431.58044,-0.20373,-0.13172,4454.826190664,-2314.90051,-0.18541,-0.13045
29216,29399,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,DOJPSZWXYPJWBZ-UHFFFAOYSA-N,-3.594,300.75679,-28.24451,532.45407,6.21373,-1727.22125,-0.15009,-0.07079,-1727.25183,-0.16651,-0.08297,2127.807836191,-1861.93037,-0.15821,-0.07374
29217,29400,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,DOQPNSWTYJKTMC-UHFFFAOYSA-N,-2.259,299.74082,-44.4117,530.64041,6.19884,-1937.08989,-0.15748,-0.08063,-1937.13963,-0.17345,-0.08993,2439.737995036,-1957.91757,-0.18611,-0.09909
29218,29401,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,DPDFWFHPXMUHLW-UHFFFAOYSA-N,-6.026,300.6935,-42.34393,532.5208,6.21428,-1937.0884,-0.16338,-0.07896,-1937.13529,-0.17496,-0.08765,2406.472475152,-2156.20695,-0.19225,-0.10603
29219,29402,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,DPDYBOXOOWLCMD-UHFFFAOYSA-N,-4.448,368.98145,-49.32835,637.73806,7.07777,-2314.8999,-0.18555,-0.13039,-2314.94573,-0.19084,-0.13037,3386.548666677,-2503.2772,-0.19032,-0.13445
29220,29403,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,DPLVHBITVDJPDC-UHFFFAOYSA-N,-2.351,296.12554,-41.40696,525.5594,6.15715,-1861.9304,-0.15821,-0.07373,-1861.9771,-0.17305,-0.08641,2266.512037702,-1861.93264,-0.16458,-0.07949
29221,29404,c1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,DPMQVIOOAVZJFW-UHFFFAOYSA-N,-3.581,299.7502,-13.37808,531.02329,6.20199,-1957.91759,-0.18606,-0.09902,-1957.92904,-0.18827,-0.09926,2265.801679883,-1671.90759,-0.1506,-0.0818
29222,29405,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,DPUGAMYCWMLKGS-UHFFFAOYSA-N,-1.355,312.42488,-12.9227,550.35772,6.36066,-2156.20697,-0.19226,-0.10604,-2156.21747,-0.19045,-0.10235,2573.048019333,-4054.97847,-0.2262,-0.15536
29223,29406,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,DRSWEXMBXHHSBE-UHFFFAOYSA-N,-5.861,389.09955,-60.08882,664.96011,7.30118,-2503.27636,-0.1903,-0.13446,-2503.334,-0.19349,-0.13198,3915.830535729,-2503.27709,-0.20558,-0.12189
29224,29407,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(N)c4N,DSVOMJRYJDFZDK-UHFFFAOYSA-N,-4.426,296.39342,-42.65685,527.08388,6.16966,-1861.93267,-0.16455,-0.07947,-1861.97894,-0.17844,-0.0904,2251.963924944,-2057.06464,-0.18874,-0.10233
29225,29408,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,DSXCRSORGCMQKR-UHFFFAOYSA-N,-4.756,293.38687,-25.83067,522.07112,6.12852,-1671.9076,-0.15058,-0.08181,-1671.93557,-0.16215,-0.08991,1969.454447579,-1937.08837,-0.16152,-0.07376
29226,29409,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,DTEOYKRIWLIGEQ-UHFFFAOYSA-N,-3.552,423.19943,-35.36342,707.61575,7.65124,-4054.97871,-0.22634,-0.15531,-4055.01601,-0.20942,-0.13484,5419.426078581,-1786.77353,-0.16455,-0.07935
29227,29410,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,DTEPXEPXCLKSKC-UHFFFAOYSA-N,-6.015,395.81451,-65.14122,678.65882,7.4136,-2503.27618,-0.20549,-0.12186,-2503.3391,-0.20339,-0.1235,3876.289831987,-2314.88701,-0.18901,-0.13394
29228,29411,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4,DUAWJGIBEDNNKW-UHFFFAOYSA-N,-6.029,305.67139,-14.06783,540.86601,6.28276,-2057.06467,-0.18877,-0.10234,-2057.07695,-0.18869,-0.10061,2418.749380011,-1727.21008,-0.15374,-0.06839
29229,29412,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,DVTGZXIQESOZOB-UHFFFAOYSA-N,-2.331,301.67965,-47.36849,535.37806,6.23773,-1937.0889,-0.16156,-0.07378,-1937.14108,-0.17567,-0.08626,2401.787528032,-1937.08216,-0.16629,-0.08
29230,29413,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,DXPHBHYGPBQFMW-UHFFFAOYSA-N,-4.595,290.7359,-34.27606,517.5301,6.09125,-1786.77357,-0.16455,-0.07935,-1786.81077,-0.17595,-0.09044,2118.025264154,-5301.78775,-0.22889,-0.17499
29231,29414,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,DXWZXWAGROCECB-UHFFFAOYSA-N,-4.133,369.31491,-50.97771,639.567,7.09278,-2314.88658,-0.18909,-0.13389,-2314.93512,-0.19258,-0.13133,3358.461216467,-1861.931,-0.15602,-0.0695
29232,29415,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,DYKBULIDNQKBJZ-UHFFFAOYSA-N,-4.515,305.44121,-35.48973,542.91319,6.29956,-1727.20963,-0.15376,-0.0684,-1727.24826,-0.1657,-0.08041,2064.733100466,-1759.61797,-0.17987,-0.09306
29233,29416,c1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,DYQLORUOLZUANF-UHFFFAOYSA-N,-4.589,303.09483,-48.95109,538.05205,6.25967,-1937.08228,-0.16629,-0.08,-1937.13805,-0.17965,-0.09125,2395.721485436,-1786.77273,-0.16937,-0.0826
29234,29417,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,DYSLEYTWFKPTOV-UHFFFAOYSA-N,-4.056,494.85565,-46.72678,823.42353,8.60165,-5301.78768,-0.22888,-0.17502,-5301.83723,-0.21304,-0.15894,8077.315768864,-4678.38195,-0.23351,-0.16745
29235,29418,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DZEQDOAGJUADBN-UHFFFAOYSA-N,-2.273,296.49528,-44.55268,527.10901,6.16986,-1861.931,-0.15601,-0.06948,-1861.98022,-0.17062,-0.082,2247.64527776,-2012.24001,-0.16146,-0.07716
29236,29419,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,DZGKRYDXWUJUNK-UHFFFAOYSA-N,-4.155,286.76198,-13.5364,511.19095,6.03923,-1759.61843,-0.17996,-0.0931,-1759.63022,-0.18578,-0.09664,1966.70539168,-4054.98683,-0.22385,-0.14203
29237,29420,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DZJQFNBTCKQVBL-UHFFFAOYSA-N,-3.333,292.07464,-31.96865,520.86627,6.11863,-1786.77269,-0.16939,-0.08261,-1786.80797,-0.17998,-0.09115,2099.731230181,-2012.24847,-0.16091,-0.07766
29238,29421,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,DZRQLFGIVXMJMW-UHFFFAOYSA-N,-6.144,458.36018,-39.66085,755.48471,8.04409,-4678.38195,-0.23351,-0.16747,-4678.42449,-0.21437,-0.1455,6611.967411441,-4054.99075,-0.22136,-0.14951
29239,29422,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,FAUHCDOQCXZHJQ-UHFFFAOYSA-N,-3.59,306.00558,-51.78294,539.84486,6.27438,-2012.24001,-0.16145,-0.07715,-2012.29737,-0.17357,-0.08758,2572.693595707,-2314.9038,-0.19781,-0.14908
29240,29423,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,FBTKUZOJMSCIAO-UHFFFAOYSA-N,-4.446,444.48656,-49.402,753.14305,8.02488,-4054.98703,-0.2239,-0.14209,-4055.04015,-0.20822,-0.12701,5175.819024288,-1937.08873,-0.15592,-0.06938
29241,29424,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,FCCJCUXINZQLJT-UHFFFAOYSA-N,-4.112,304.67324,-47.98245,537.4839,6.25501,-2012.24851,-0.1609,-0.07767,-2012.30068,-0.17253,-0.08671,2581.610676545,-5301.77887,-0.24532,-0.16722
29242,29425,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,FCNJPXUFPPUILO-UHFFFAOYSA-N,-4.487,430.08659,-37.87294,749.38833,7.99406,-4054.99088,-0.22137,-0.14952,-4055.02997,-0.20811,-0.14229,5495.013879451,-5301.80613,-0.24109,-0.1743
29243,29426,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,FCZWZCHXWUQTHA-UHFFFAOYSA-N,-5.936,363.98109,-48.46521,629.79208,7.01256,-2314.90324,-0.19784,-0.14908,-2314.9482,-0.19755,-0.1427,3470.357150797,-1861.92804,-0.16624,-0.07772
29244,29427,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,FDAXYAWCJGKBNP-UHFFFAOYSA-N,-5.013,301.27349,-44.28649,533.6858,6.22384,-1937.08917,-0.15592,-0.06938,-1937.13785,-0.17093,-0.08205,2404.247598379,-2503.29369,-0.18755,-0.14179
29245,29428,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,FDKZTYCSLBJOHQ-UHFFFAOYSA-N,-5.934,497.80632,-51.11777,831.5208,8.6681,-5301.77905,-0.24551,-0.16732,-5301.83574,-0.22147,-0.15123,7863.339136354,-1782.51377,-0.15243,-0.07041
29246,29429,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)C(=O)O,FEROZQOIVOYKNB-UHFFFAOYSA-N,-4.85,497.91631,-43.67649,857.51391,8.88142,-5301.80629,-0.24115,-0.17443,-5301.85205,-0.22048,-0.15273,7854.660959405,-2126.5028,-0.20045,-0.11572
29247,29430,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,FFJBUMWCJGVVBL-UHFFFAOYSA-N,-6.022,297.75631,-42.02697,530.79979,6.20015,-1861.92804,-0.16623,-0.07771,-1861.97395,-0.17651,-0.0874,2229.712564634,-2503.28978,-0.19159,-0.13674
29248,29431,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,FFZAFGPLFMDTLK-UHFFFAOYSA-N,-5.929,390.34926,-58.74525,675.0889,7.3843,-2503.29266,-0.1875,-0.14178,-2503.34775,-0.19259,-0.14023,3984.680410593,-1893.12126,-0.1353,-0.05519
29249,29432,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,FGCIZBFTBKBFAQ-UHFFFAOYSA-N,-5.33,311.38352,-37.11105,549.70688,6.35532,-1782.51365,-0.15244,-0.07041,-1782.55307,-0.16408,-0.08199,2254.171967498,-1938.11827,-0.18016,-0.12544
29250,29433,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,FHBSEJAZZXJSQU-UHFFFAOYSA-N,-6.145,352.0658,-44.58965,615.86098,6.89823,-2126.50216,-0.2005,-0.11574,-2126.54437,-0.1991,-0.11774,2860.862227485,-2126.48971,-0.20419,-0.11068
29251,29434,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,FHIWOKAAUQBFRV-UHFFFAOYSA-N,-6.043,393.55868,-60.72276,678.2646,7.41036,-2503.28891,-0.19162,-0.13669,-2503.34551,-0.19543,-0.13858,3919.10867457,-1759.61936,-0.17836,-0.09152
29252,29435,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)C(=O)O,FHSIQUIPMAOVAL-UHFFFAOYSA-N,-4.946,327.91222,-47.86441,573.54027,6.55091,-1893.1216,-0.13535,-0.05522,-1893.17426,-0.15465,-0.07117,2574.284708713,-3068.43169,-0.19619,-0.14655
29253,29436,c1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,FKQRBMDLBMZNMO-UHFFFAOYSA-N,-3.565,322.16539,-29.53158,567.48542,6.50122,-1938.11786,-0.18024,-0.12545,-1938.14374,-0.18713,-0.12768,2475.932044606,-3431.56496,-0.21128,-0.13284
29254,29437,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,FKTRSTLACVZUTK-UHFFFAOYSA-N,-4.656,352.43231,-45.53999,617.18412,6.90909,-2126.48877,-0.20426,-0.11064,-2126.53326,-0.20059,-0.11302,2836.55663137,-1861.93453,-0.15984,-0.07544
29255,29438,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,FLDLODVLMHISGX-UHFFFAOYSA-N,-4.451,287.43563,-14.21155,513.88159,6.06131,-1759.61978,-0.17834,-0.09149,-1759.63211,-0.18349,-0.0944,1948.031173942,-1782.51651,-0.13913,-0.07213
29256,29439,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,FLQXRRHQVFRNIG-UHFFFAOYSA-N,-4.52,454.4114,-90.44887,779.69717,8.2428,-3068.43136,-0.19594,-0.14657,-3068.51919,-0.19986,-0.14721,5723.418555842,-1937.08682,-0.16278,-0.07523
29257,29440,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,FMQCLOSIGVPVEC-UHFFFAOYSA-N,-4.447,393.69731,-36.77072,667.25825,7.32004,-3431.56545,-0.21128,-0.13287,-3431.60495,-0.20344,-0.12743,4318.438764494,-1727.21127,-0.15705,-0.07675
29258,29441,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,FNPFNAKJHJCAPP-UHFFFAOYSA-N,-4.019,295.84953,-38.47598,525.51677,6.1568,-1861.93452,-0.15987,-0.07544,-1861.97657,-0.17393,-0.08652,2259.71349276,-2808.15399,-0.20137,-0.12563
29259,29442,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,FNWGISRVNOBUJC-UHFFFAOYSA-N,-3.327,309.7825,-35.28542,545.35052,6.31957,-1782.51649,-0.13913,-0.07213,-1782.55742,-0.15911,-0.08418,2271.607632087,-2184.72532,-0.19016,-0.10192
29260,29443,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,FOYICVLLALPHFP-UHFFFAOYSA-N,-4.314,300.65394,-38.91415,531.38991,6.205,-1937.087,-0.1628,-0.07523,-1937.13207,-0.17405,-0.0864,2430.255629909,-1861.93315,-0.15807,-0.07132
29261,29444,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,FPHAENGBSPQGCY-UHFFFAOYSA-N,-4.585,302.09869,-31.67538,535.94163,6.24235,-1727.21115,-0.15706,-0.07675,-1727.24363,-0.16837,-0.086,2101.914178014,-2126.50493,-0.18504,-0.12755
29262,29445,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,FQPRCRPSHNZHSS-UHFFFAOYSA-N,-1.475,355.52466,-29.78661,611.45992,6.86211,-2808.15425,-0.20131,-0.12563,-2808.18532,-0.19765,-0.11793,3386.298361594,-4054.98609,-0.22421,-0.15312
29263,29446,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4,FRBSBNBVVIOWST-UHFFFAOYSA-N,-5.928,322.79168,-27.16993,569.26358,6.51582,-2184.7256,-0.19018,-0.10191,-2184.75392,-0.18931,-0.10063,2374.719430954,-2314.88767,-0.20547,-0.11992
29264,29447,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FRDHRJNVWCOLJE-UHFFFAOYSA-N,-2.606,296.34691,-40.5923,526.98382,6.16884,-1861.93314,-0.1581,-0.07133,-1861.97643,-0.17143,-0.08265,2239.168339297,-1636.45942,-0.17574,-0.08661
29265,29448,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,FRXOJZNQVXXFGS-UHFFFAOYSA-N,-4.31,345.81228,-40.25793,603.17127,6.79409,-2126.50413,-0.18502,-0.12759,-2126.54195,-0.1898,-0.12455,2898.638564454,-1957.9188,-0.18668,-0.10026
29266,29449,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,FUEYJSYMDAPJHA-UHFFFAOYSA-N,-4.475,448.47254,-53.22271,757.05683,8.057,-4054.98622,-0.22419,-0.15311,-4055.04238,-0.20939,-0.13681,5255.008065415,-2808.15018,-0.1987,-0.12341
29267,29450,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,FUMSROIOOKKHNH-UHFFFAOYSA-N,-4.473,375.92119,-55.7016,653.33233,7.20575,-2314.88741,-0.20548,-0.11991,-2314.94096,-0.20281,-0.12034,3318.872260799,-4678.39623,-0.22804,-0.16961
29268,29451,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,FVGUWKMPFLTKBC-UHFFFAOYSA-N,-4.832,281.66467,-22.08645,504.53808,5.98463,-1636.45985,-0.17576,-0.0866,-1636.484,-0.18551,-0.09395,1815.622734819,-2126.50899,-0.19957,-0.13867
29269,29452,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,FVJJDJSQXJQCEU-UHFFFAOYSA-N,-5.936,300.41705,-14.104,533.62461,6.22334,-1957.91874,-0.18666,-0.10025,-1957.93092,-0.18807,-0.09985,2247.431558335,-4678.40086,-0.23874,-0.1647
29270,29453,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,FVKZAIDDULXEAR-UHFFFAOYSA-N,-4.586,350.02792,-26.13963,601.23462,6.7782,-2808.15044,-0.19872,-0.12345,-2808.17675,-0.19363,-0.12336,3375.495210787,-1616.60624,-0.1723,-0.08531
29271,29454,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FYCSHKGWKXKVKU-UHFFFAOYSA-N,-1.355,476.40479,-50.25717,806.43847,8.46226,-4678.39618,-0.22804,-0.16962,-4678.4487,-0.21186,-0.15055,6529.796369622,-4678.40294,-0.22787,-0.15914
29272,29455,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,FYZPGHRDRVUDLK-UHFFFAOYSA-N,-4.603,343.31629,-41.204,599.20865,6.76157,-2126.50828,-0.19962,-0.1387,-2126.54681,-0.19806,-0.13088,2934.444997934,-1893.11939,-0.13442,-0.06556
29273,29456,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GAVLNBHNGNOFCC-UHFFFAOYSA-N,-1.52,465.18213,-43.60212,770.36828,8.16624,-4678.40089,-0.23872,-0.1647,-4678.44834,-0.21721,-0.14838,6575.939959042,-4678.39047,-0.23293,-0.15927
29274,29457,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,GBLTWYLRGISHKS-UHFFFAOYSA-N,-4.077,285.2978,-21.96242,510.15874,6.03076,-1616.6063,-0.17233,-0.08532,-1616.62929,-0.18178,-0.09243,1814.995741933,-1861.92898,-0.15957,-0.07555
29275,29458,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,GBSAAQABWFSOIH-UHFFFAOYSA-N,-4.696,472.28171,-48.70991,817.07677,8.54957,-4678.40285,-0.22791,-0.15913,-4678.4547,-0.21355,-0.14628,6638.781899592,-2126.48962,-0.19542,-0.11714
29276,29459,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,GBTXIAMWSBKEFL-UHFFFAOYSA-N,-4.492,327.73005,-49.26707,572.61957,6.54336,-1893.11964,-0.1344,-0.06555,-1893.17424,-0.15729,-0.08113,2587.393253669,-1782.51331,-0.14968,-0.07078
29277,29460,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,GDHUGYKOROPHAC-UHFFFAOYSA-N,-4.43,465.45325,-44.22124,783.86665,8.27702,-4678.39045,-0.23291,-0.15928,-4678.43684,-0.21389,-0.14191,6607.797863115,-1782.51704,-0.15382,-0.0695
29278,29461,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,GEBDDZNWEGRULK-UHFFFAOYSA-N,-6.037,296.44009,-43.6326,526.44775,6.16444,-1861.92901,-0.15958,-0.07555,-1861.97663,-0.17293,-0.08719,2252.009011153,-2156.21547,-0.19402,-0.10991
29279,29462,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,GFWXYZUDGCJNJK-UHFFFAOYSA-N,-1.451,347.02524,-45.14622,604.40447,6.80421,-2126.48879,-0.19536,-0.1171,-2126.53222,-0.19824,-0.12323,2934.543122667,-2314.8883,-0.18678,-0.13059
29280,29463,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)C(=O)O,GGIGCBFACMSRNC-UHFFFAOYSA-N,-4.965,311.84676,-36.0896,549.06422,6.35004,-1782.51323,-0.14965,-0.07077,-1782.55243,-0.16135,-0.08208,2265.851667433,-2503.28453,-0.19034,-0.14634
29281,29464,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,GGJKYIZFXAJQDP-UHFFFAOYSA-N,-2.525,311.78637,-40.28018,550.54061,6.36216,-1782.51696,-0.15384,-0.06948,-1782.56128,-0.172,-0.08531,2251.043654806,-1858.77328,-0.18075,-0.09322
29282,29465,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,GIRAHUDRMLRIQC-UHFFFAOYSA-N,-6.148,312.05503,-13.75581,550.57155,6.36242,-2156.21552,-0.19404,-0.10992,-2156.22727,-0.19283,-0.10626,2586.212557773,-2880.05077,-0.19585,-0.14809
29283,29466,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,GLCGHMJUCJLDMI-UHFFFAOYSA-N,-3.531,367.92091,-50.73105,636.96794,7.07145,-2314.8879,-0.18673,-0.1306,-2314.93602,-0.19138,-0.13247,3464.920463975,-2156.21578,-0.19229,-0.10733
29284,29467,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,GLCQUCOVEBEKST-UHFFFAOYSA-N,-2.668,392.37314,-58.8563,673.70499,7.37294,-2503.28366,-0.19028,-0.14636,-2503.34009,-0.19454,-0.14473,3882.862714345,-1938.08983,-0.19681,-0.10597
29285,29468,Fc1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,GLEIRTUKBOITJO-UHFFFAOYSA-N,-5.545,294.43894,-14.79388,524.63811,6.14959,-1858.77332,-0.18076,-0.0932,-1858.78609,-0.18385,-0.09424,2082.415857508,-1861.92766,-0.16592,-0.0782
29286,29469,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,GNIHFSWNHSICSX-UHFFFAOYSA-N,-5.701,434.32499,-79.56801,732.83107,7.85818,-2880.05028,-0.1959,-0.14801,-2880.12749,-0.19889,-0.14538,5109.348730933,-2808.14487,-0.20644,-0.12128
29287,29470,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4,GOWAHXZKLKWLRQ-UHFFFAOYSA-N,-5.316,312.1001,-13.58373,550.45974,6.3615,-2156.21581,-0.19226,-0.10732,-2156.22728,-0.19101,-0.10381,2584.401541103,-4678.38229,-0.22429,-0.158
29288,29471,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,GQYBBAPHYBSMNK-UHFFFAOYSA-N,-4.358,326.35838,-34.8405,575.97805,6.57092,-1938.08937,-0.19682,-0.10596,-1938.12342,-0.19625,-0.11193,2445.283067859,-4054.98497,-0.22071,-0.15071
29289,29472,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,GRAUTLHTGKVBIX-UHFFFAOYSA-N,-2.551,297.8331,-41.15848,530.37747,6.19669,-1861.92765,-0.16593,-0.07821,-1861.97311,-0.17667,-0.08727,2233.281764333,-1948.42117,-0.13887,-0.05676
29290,29473,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4,GRSAGOIDLXUERW-UHFFFAOYSA-N,-5.299,369.69519,-40.14823,642.10699,7.11363,-2808.14513,-0.20645,-0.12128,-2808.18774,-0.19849,-0.11314,3130.500555284,-1837.82321,-0.13907,-0.06081
29291,29474,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,GRTZJMPUDIHAEC-UHFFFAOYSA-N,-1.356,475.50129,-56.35288,822.68217,8.59557,-4678.3823,-0.22423,-0.15793,-4678.44133,-0.2078,-0.14265,6468.322248636,-1782.51097,-0.15776,-0.0731
29292,29475,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,GRVXTTFZESAJAP-UHFFFAOYSA-N,-3.549,430.42611,-38.53855,718.76554,7.74275,-4054.98513,-0.22067,-0.15066,-4055.02551,-0.20785,-0.13489,5419.718576085,-1727.21241,-0.15559,-0.07755
29293,29476,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,GSLRBTVSVWSKQS-UHFFFAOYSA-N,-4.111,335.73935,-51.50491,584.57154,6.64145,-1948.42109,-0.13888,-0.05676,-1948.47715,-0.15757,-0.07247,2734.826320976,-3431.57086,-0.20435,-0.14123
29294,29477,Fc1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,GSQXJWCKGHIXOC-UHFFFAOYSA-N,-5.825,319.71047,-44.53756,561.71367,6.45386,-1837.82313,-0.13908,-0.06084,-1837.87217,-0.15912,-0.07664,2415.589801752,-2314.91277,-0.18503,-0.13994
29295,29478,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,GTCOXUVFKUKWRD-UHFFFAOYSA-N,-5.875,312.28176,-39.06239,550.69235,6.36341,-1782.51079,-0.15777,-0.07309,-1782.55315,-0.16927,-0.08466,2249.176802079,-1837.81925,-0.13746,-0.0655
29296,29479,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,GTJUDDFRVBMBNL-UHFFFAOYSA-N,-5.867,302.2678,-32.12982,535.09528,6.2354,-1727.21212,-0.15562,-0.07754,-1727.24629,-0.16801,-0.08769,2107.908671611,-1861.92806,-0.16782,-0.08001
29297,29480,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,GTTGEJHTDAWNQL-UHFFFAOYSA-N,-4.359,394.26358,-31.73659,669.00169,7.33435,-3431.57113,-0.20439,-0.14122,-3431.60332,-0.1975,-0.13026,4229.893430414,-1957.91485,-0.18661,-0.10076
29298,29481,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,GVKZBLAOIBORBC-UHFFFAOYSA-N,-4.799,369.20635,-48.07053,640.46952,7.10019,-2314.91206,-0.18509,-0.13989,-2314.95602,-0.19036,-0.13918,3410.252762752,-1858.77321,-0.18491,-0.09808
29299,29482,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,GVORWTIOJODBRU-UHFFFAOYSA-N,-3.531,319.35514,-40.05448,560.20255,6.44145,-1837.81929,-0.13747,-0.06555,-1837.86257,-0.15521,-0.07837,2419.940169887,-4054.95733,-0.23549,-0.148
29300,29483,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)S(=O)(=O)O,GWPIHRLGIQJSNB-UHFFFAOYSA-N,-3.691,297.45026,-39.53293,528.96303,6.18508,-1861.92808,-0.16783,-0.08003,-1861.97286,-0.18005,-0.09051,2253.676093403,-1937.08355,-0.16462,-0.07576
29301,29484,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,GYRDFQLXFVGFEH-UHFFFAOYSA-N,-6.144,299.94014,-14.0977,532.07114,6.21059,-1957.9148,-0.18658,-0.10073,-1957.92677,-0.18792,-0.09971,2249.394345034,-1937.08407,-0.16272,-0.07766
29302,29485,Fc1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,HAWBMGHKXOFKJK-UHFFFAOYSA-N,-5.937,293.71073,-13.61112,523.16951,6.13753,-1858.77317,-0.1849,-0.09808,-1858.78477,-0.18804,-0.09964,2103.450168149,-1727.2097,-0.15989,-0.07409
29303,29486,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,HAZYUOAETDDHFL-UHFFFAOYSA-N,-1.086,432.69374,-48.19979,735.73825,7.88204,-4054.95789,-0.2355,-0.14801,-4055.01084,-0.21377,-0.13474,5351.574065791,-1893.12108,-0.14424,-0.06532
29304,29487,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,HBVDTHIMJBDZKE-UHFFFAOYSA-N,-1.468,302.73953,-44.74886,537.05529,6.25149,-1937.0838,-0.16465,-0.07579,-1937.1344,-0.17631,-0.08681,2398.830196451,-5301.79881,-0.23447,-0.17348
29305,29488,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,HBXNKEJZUDKNFM-UHFFFAOYSA-N,-6.026,301.78003,-50.37371,534.89007,6.23372,-1937.0846,-0.16275,-0.07768,-1937.1411,-0.17637,-0.09039,2415.322370897,-2314.90396,-0.19235,-0.13525
29306,29489,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,HDVYOFIRKFXGPF-UHFFFAOYSA-N,-1.447,305.34009,-35.79906,543.09893,6.30109,-1727.2093,-0.15993,-0.07412,-1727.24795,-0.1724,-0.0862,2066.710177266,-1786.77724,-0.16677,-0.08168
29307,29490,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,HFRDXGIPMVSLKA-UHFFFAOYSA-N,-4.114,327.38753,-43.09463,572.02681,6.53849,-1893.12132,-0.14422,-0.06532,-1893.16702,-0.16186,-0.07846,2593.304306932,-1671.90627,-0.16642,-0.07809
29308,29491,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,HGWDLYAXCJMMFF-UHFFFAOYSA-N,-4.451,507.66944,-53.60934,844.6191,8.7756,-5301.79874,-0.23448,-0.17345,-5301.85611,-0.21511,-0.15238,7886.269475157,-2156.21295,-0.19483,-0.10876
29309,29492,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(O)c4O,HHQIRKAARKQIOW-UHFFFAOYSA-N,-3.465,371.81816,-50.387,644.84971,7.13614,-2314.90354,-0.19239,-0.13523,-2314.95044,-0.19455,-0.13263,3328.481486781,-1893.11343,-0.15119,-0.06927
29310,29493,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,HJKYZQULWJDNQI-UHFFFAOYSA-N,-3.374,291.02974,-35.26393,519.00053,6.10332,-1786.77722,-0.16679,-0.08168,-1786.81415,-0.17835,-0.0912,2094.491696957,-1837.81176,-0.14223,-0.07039
29311,29494,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)N,HKTLNBGOIXPHTB-UHFFFAOYSA-N,-4.429,294.93359,-30.90873,525.22247,6.15438,-1671.90639,-0.16642,-0.07807,-1671.93837,-0.17447,-0.08992,1948.215829915,-1636.45982,-0.17223,-0.08463
29312,29495,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,HKYUZJCMUYNYHN-UHFFFAOYSA-N,-4.051,312.80204,-12.90195,552.20389,6.37581,-2156.21297,-0.19486,-0.10877,-2156.22347,-0.1928,-0.10495,2570.469170836,-2126.47844,-0.19686,-0.11583
29313,29496,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,HLFGTULPDIEFHK-UHFFFAOYSA-N,-4.421,329.83043,-48.6016,577.08275,6.57999,-1893.1135,-0.15123,-0.06926,-1893.16534,-0.16545,-0.08208,2568.507257948,-1957.92087,-0.18899,-0.10345
29314,29497,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,HLNRYYJCKNREEC-UHFFFAOYSA-N,-3.886,320.32065,-44.75923,562.08971,6.45694,-1837.81163,-0.14226,-0.07037,-1837.85973,-0.1581,-0.08237,2412.178671465,-1759.61492,-0.1774,-0.09148
29315,29498,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,HLSYRVJQIHMSPQ-UHFFFAOYSA-N,-6.075,282.00395,-23.95323,505.37028,5.99146,-1636.46021,-0.17221,-0.08462,-1636.48518,-0.18087,-0.09145,1796.876712973,-1957.91799,-0.18467,-0.09926
29316,29499,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,HLTIUHPWSNEDME-UHFFFAOYSA-N,-2.437,346.70972,-45.32676,603.23647,6.79462,-2126.47761,-0.19683,-0.11582,-2126.52148,-0.19632,-0.12086,2958.050443668,-3431.57223,-0.21684,-0.1491
29317,29500,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,HLYKXHTXQYAMOZ-UHFFFAOYSA-N,-5.967,300.32802,-14.04859,533.91587,6.22573,-1957.92084,-0.18913,-0.10356,-1957.93279,-0.19017,-0.1025,2246.776609198,-2808.14309,-0.20992,-0.12209
29318,29501,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,HMPWILNOYKZHEJ-UHFFFAOYSA-N,-5.985,286.32496,-14.42117,511.06425,6.03819,-1759.61534,-0.17739,-0.09147,-1759.62852,-0.184,-0.0953,1972.194361835,-1671.91842,-0.15256,-0.07679
29319,29502,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,HQAAVJCEXVQKBQ-UHFFFAOYSA-N,-1.362,299.89461,-14.92357,532.84379,6.21693,-1957.918,-0.18465,-0.09924,-1957.93121,-0.18642,-0.09848,2250.784908549,-1858.76719,-0.18255,-0.09725
29320,29503,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,HQGDWBGTJXBSAT-UHFFFAOYSA-N,-3.829,401.37071,-38.65782,685.1897,7.4672,-3431.57252,-0.21689,-0.13695,-3431.61386,-0.20228,-0.1246,4111.354015501,-3431.55927,-0.21776,-0.13536
29321,29504,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,HRWALJLKOYAGIT-UHFFFAOYSA-N,-4.393,359.0539,-35.74361,616.01642,6.89951,-2808.14328,-0.20996,-0.12207,-2808.1817,-0.2023,-0.11411,3339.74525162,-2808.15428,-0.20318,-0.13055
29322,29505,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4O,HRZXDCVAROHJRQ-UHFFFAOYSA-N,-3.471,291.67758,-22.10403,520.16099,6.11284,-1671.91863,-0.15258,-0.07678,-1671.94175,-0.16733,-0.08564,1975.478511987,-1861.93005,-0.16376,-0.07777
29323,29506,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,HSLIRODXLZMKJT-UHFFFAOYSA-N,-6.075,294.02324,-14.6278,523.79355,6.14265,-1858.76717,-0.18249,-0.09721,-1858.77981,-0.18545,-0.09763,2088.448359739,-1786.77067,-0.17369,-0.08441
29324,29507,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,HSQCPDQHVHPSMT-UHFFFAOYSA-N,-4.437,405.78442,-47.55085,687.52054,7.48633,-3431.55951,-0.21773,-0.13534,-3431.6108,-0.20552,-0.12254,4256.260960465,-4054.96752,-0.22662,-0.15784
29325,29508,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,HUDKZRGSFNFCII-UHFFFAOYSA-N,-5.932,354.53936,-25.60327,612.10315,6.86739,-2808.15444,-0.20314,-0.12208,-2808.18086,-0.19489,-0.11739,3299.232689161,-1861.93303,-0.16129,-0.07325
29326,29509,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,HVAPKXFGIFESQQ-UHFFFAOYSA-N,-3.725,296.56076,-44.2412,527.40615,6.1723,-1861.93013,-0.16376,-0.07776,-1861.98,-0.17741,-0.08999,2263.837399494,-1861.93159,-0.16007,-0.07538
29327,29510,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,HWDWPVDEGDGNBX-UHFFFAOYSA-N,-1.086,292.7504,-38.04753,523.09269,6.1369,-1786.77071,-0.1737,-0.08441,-1786.81364,-0.18567,-0.09384,2101.085243684,-2057.06402,-0.18843,-0.10295
29328,29511,Nc1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,HWJABXVVIOEJRE-UHFFFAOYSA-N,-3.598,426.65404,-40.92052,731.2341,7.84507,-4054.96797,-0.22664,-0.15782,-4055.01185,-0.20933,-0.14181,5460.749093199,-2503.29975,-0.19129,-0.14002
29329,29512,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,HXWXESJUBXRGBL-UHFFFAOYSA-N,-4.022,296.00625,-38.97519,525.40785,6.1559,-1861.93306,-0.16129,-0.07324,-1861.97579,-0.17525,-0.08551,2259.130640969,-1938.08909,-0.19233,-0.11609
29330,29513,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,HXZJVWNPQOGXJN-UHFFFAOYSA-N,-4.434,296.28939,-42.47091,526.27318,6.163,-1861.93163,-0.1601,-0.07539,-1861.9781,-0.17336,-0.08691,2249.713375371,-1957.92281,-0.18445,-0.09824
29331,29514,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,HYAKSQDHQYKZSQ-UHFFFAOYSA-N,-2.545,305.83555,-14.30815,541.09217,6.28462,-2057.06399,-0.18844,-0.10295,-2057.07633,-0.1888,-0.10088,2417.915686057,-1861.92765,-0.16796,-0.08271
29332,29515,c1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,HZBMFRKTXCXYKM-UHFFFAOYSA-N,-3.614,393.0783,-58.84647,678.13521,7.4093,-2503.29889,-0.19131,-0.14,-2503.35335,-0.19521,-0.14089,3915.568068086,-1938.10098,-0.17634,-0.1253
29333,29516,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,HZWKXHBGTPJWHL-UHFFFAOYSA-N,-5.956,323.72239,-35.0614,569.95654,6.5215,-1938.08874,-0.19232,-0.11611,-1938.12232,-0.19472,-0.12253,2489.796461756,-4678.37812,-0.2391,-0.15543
29334,29517,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,IAVDBPDCGMKDBB-UHFFFAOYSA-N,-4.511,299.62332,-14.26048,531.75797,6.20802,-1957.92286,-0.18442,-0.09821,-1957.93545,-0.18657,-0.09825,2262.662865271,-6548.57865,-0.24673,-0.18829
29335,29518,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,IBLGBWVWSRGZAT-UHFFFAOYSA-N,-4.305,297.75658,-41.09899,530.23233,6.1955,-1861.9276,-0.16796,-0.08271,-1861.97329,-0.17961,-0.09196,2234.708215918,-2314.89416,-0.18534,-0.12954
29336,29519,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,IDRZFNORBJLVSP-UHFFFAOYSA-N,-4.545,319.71469,-29.76539,561.42141,6.45146,-1938.10051,-0.17641,-0.12529,-1938.12793,-0.18506,-0.12823,2504.784688597,-1858.76273,-0.18153,-0.09522
29337,29520,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,IHBNHWCSEKCQIP-UHFFFAOYSA-N,-3.626,483.52914,-63.1242,812.61406,8.51294,-4678.37806,-0.23905,-0.15537,-4678.44736,-0.21864,-0.14146,6497.029142416,-1727.21158,-0.15204,-0.07233
29338,29521,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,IHHKOAVVRKKGKD-UHFFFAOYSA-N,-4.147,557.29586,-49.28132,901.80491,9.24491,-6548.57851,-0.24676,-0.18824,-6548.63088,-0.22607,-0.16464,10930.659144255,-1893.1202,-0.13985,-0.06042
29339,29522,c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,IIEUVEBDCNOFCB-UHFFFAOYSA-N,-4.539,365.20604,-49.80588,628.53758,7.00227,-2314.89354,-0.18532,-0.12951,-2314.93987,-0.19157,-0.13166,3436.098164845,-1782.51909,-0.14568,-0.07205
29340,29523,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,IJMLSYBHPSYOMQ-UHFFFAOYSA-N,-2.202,293.44232,-13.45748,522.09279,6.1287,-1858.76269,-0.1815,-0.09517,-1858.77428,-0.18569,-0.09708,2112.591569311,-1759.61695,-0.17786,-0.09094
29341,29524,Nc1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,IJYWMVFSCPYBIL-UHFFFAOYSA-N,-3.62,303.4723,-33.34475,538.51316,6.26345,-1727.21134,-0.15204,-0.07234,-1727.24655,-0.1651,-0.08288,2088.682069375,-1782.52045,-0.13696,-0.06131
29342,29525,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)c(c4)O,IKDDYOMPIPYDQI-UHFFFAOYSA-N,-3.591,327.62698,-46.88518,573.99897,6.55468,-1893.12047,-0.13983,-0.0604,-1893.17168,-0.15917,-0.07405,2559.565522472,-1782.5211,-0.14745,-0.06755
29343,29526,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4O,ILANQDFRIUPOLJ-UHFFFAOYSA-N,-3.593,309.65744,-35.9219,546.35328,6.3278,-1782.51901,-0.14569,-0.07207,-1782.55775,-0.1648,-0.08403,2260.152873789,-1727.20998,-0.15445,-0.06962
29344,29527,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ILIYIUSCRBVZSS-UHFFFAOYSA-N,-2.279,287.47018,-14.16752,513.66346,6.05952,-1759.61738,-0.17786,-0.09091,-1759.62976,-0.18359,-0.09415,1952.132937759,-2126.49836,-0.1779,-0.13818
29345,29528,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)S(=O)(=O)O,INMIXXPDJNJAQW-UHFFFAOYSA-N,-3.825,311.95949,-37.98121,551.61493,6.37098,-1782.52046,-0.13697,-0.06129,-1782.56273,-0.15541,-0.073,2246.603825342,-2087.40621,-0.16134,-0.07511
29346,29529,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,INOKMLINPUXAGF-UHFFFAOYSA-N,-6.052,309.67755,-35.9885,545.67819,6.32226,-1782.52104,-0.14744,-0.06754,-1782.56062,-0.16577,-0.08175,2275.547817094,-2126.51827,-0.18728,-0.13064
29347,29530,Nc1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,INYOKEMLYVZCQD-UHFFFAOYSA-N,-3.615,304.42109,-34.59787,539.87313,6.27462,-1727.20983,-0.15447,-0.06963,-1727.24797,-0.16561,-0.08157,2081.424409532,-2314.88173,-0.18661,-0.13156
29348,29531,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)S(=O)(=O)O,IPHWRCIGXQQDBP-UHFFFAOYSA-N,-3.806,342.73609,-37.91248,595.36585,6.73003,-2126.49753,-0.17793,-0.13818,-2126.5329,-0.18668,-0.14238,2988.155722112,-1782.51241,-0.15393,-0.07289
29349,29532,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,IPJZPTAKPUQWJO-UHFFFAOYSA-N,-2.347,309.28631,-44.96806,543.94085,6.308,-2087.40616,-0.16125,-0.07499,-2087.45638,-0.17041,-0.08274,2744.329944356,-1727.20893,-0.15992,-0.0774
29350,29533,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,IRSKDLQVMOTTKI-UHFFFAOYSA-N,-4.209,348.16862,-39.88517,608.7325,6.83973,-2126.51751,-0.18732,-0.13062,-2126.55322,-0.19084,-0.1294,2870.92721841,-1782.51049,-0.15926,-0.07402
29351,29534,Nc1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,ITKIAAWYNZMBDT-UHFFFAOYSA-N,-3.56,366.9648,-50.92461,634.16571,7.04845,-2314.88138,-0.18664,-0.13154,-2314.93032,-0.19112,-0.12992,3435.81042903,-1858.76994,-0.19177,-0.10356
29352,29535,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,IUSSJARBUJIDFT-UHFFFAOYSA-N,-4.556,312.17202,-39.20647,551.94295,6.37367,-1782.51232,-0.15394,-0.07288,-1782.55371,-0.16758,-0.08442,2236.947486094,-2808.14042,-0.19646,-0.11613
29353,29536,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,IVHBFVCXFRCOEN-UHFFFAOYSA-N,-5.937,303.37749,-32.53385,537.99118,6.25917,-1727.20878,-0.15995,-0.07741,-1727.24284,-0.17,-0.08731,2095.917926452,-2503.29842,-0.19108,-0.13347
29354,29537,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4,IVJANTRGWVGNLQ-UHFFFAOYSA-N,-5.868,314.28509,-44.05652,555.04616,6.39914,-1782.51038,-0.15928,-0.07402,-1782.55943,-0.1753,-0.08761,2237.478857226,-1786.77516,-0.15807,-0.07155
29355,29538,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,IVXGDOLKCBDLGB-UHFFFAOYSA-N,-3.97,296.54156,-15.06117,529.38532,6.18854,-1858.76986,-0.19169,-0.10348,-1858.78462,-0.19283,-0.10297,2079.52129753,-1893.11939,-0.13313,-0.05842
29356,29539,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,JAADFSRRAHEDHR-UHFFFAOYSA-N,-4.353,365.33571,-37.33828,632.21505,7.03245,-2808.14073,-0.19647,-0.11613,-2808.18062,-0.19246,-0.11498,3296.270191269,-3431.57101,-0.21405,-0.13807
29357,29540,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JABULYUTCDJULB-UHFFFAOYSA-N,-2.524,392.54762,-59.64321,674.65076,7.38071,-2503.29745,-0.1911,-0.13347,-2503.35277,-0.19481,-0.13355,3929.30596319,-2012.23934,-0.1649,-0.07896
29358,29541,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,JBDFCEANOHGZCV-UHFFFAOYSA-N,-4.357,291.60521,-40.76461,520.09438,6.1123,-1786.77515,-0.15804,-0.07153,-1786.81884,-0.17092,-0.08269,2085.348073242,-2691.66148,-0.19711,-0.14006
29359,29542,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,JBEOKTFZNMFQGE-UHFFFAOYSA-N,-4.146,328.44561,-45.91947,574.93175,6.56233,-1893.11963,-0.13313,-0.05846,-1893.16919,-0.15209,-0.07195,2571.062283008,-5301.798,-0.22384,-0.17214
29360,29543,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,JBXNXUVKMDFMHA-UHFFFAOYSA-N,-4.159,401.78179,-41.4364,682.63262,7.44621,-3431.57118,-0.21407,-0.13806,-3431.61463,-0.20381,-0.1274,4296.248546045,-2314.90811,-0.2015,-0.14133
29361,29544,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,JFJGHXWNIXTMNL-UHFFFAOYSA-N,-4.587,307.36529,-46.51784,543.68391,6.30589,-2012.23926,-0.16488,-0.07893,-2012.29381,-0.17535,-0.08791,2552.356997282,-5301.78064,-0.2461,-0.17134
29362,29545,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,JFNMIIIJPZBXKH-UHFFFAOYSA-N,-4.432,412.91202,-72.51203,700.86389,7.59583,-2691.66071,-0.1972,-0.14003,-2691.73009,-0.19878,-0.13737,4458.265329396,-1861.93141,-0.16463,-0.07737
29363,29546,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,JGXAPPVRNMNDHJ-UHFFFAOYSA-N,-5.944,486.75176,-36.81057,808.12049,8.47606,-5301.79792,-0.22384,-0.1721,-5301.83547,-0.2106,-0.15798,7990.478927906,-2126.50338,-0.19597,-0.11268
29364,29547,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,JIQHYKWDTUGQIM-UHFFFAOYSA-N,-5.825,366.17314,-49.41806,634.78701,7.05355,-2314.90771,-0.2016,-0.14132,-2314.95299,-0.19993,-0.13807,3418.590348042,-2503.28145,-0.18804,-0.13205
29365,29548,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JKHOLZWJXYBIKS-UHFFFAOYSA-N,-4.09,495.72306,-52.40612,825.90964,8.62206,-5301.78048,-0.24604,-0.1713,-5301.83849,-0.22019,-0.14812,7796.853246489,-2503.27626,-0.18621,-0.13851
29366,29549,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,JLTQHXSASQGOTB-UHFFFAOYSA-N,-4.441,295.30571,-31.22893,523.6253,6.14127,-1861.93138,-0.16465,-0.07737,-1861.96667,-0.17391,-0.08705,2273.155006348,-1861.9286,-0.16126,-0.0745
29367,29550,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,JNRQAZNIUDIRQG-UHFFFAOYSA-N,-4.388,349.30372,-44.34563,609.45008,6.84562,-2126.50254,-0.19596,-0.11264,-2126.54465,-0.19808,-0.1176,2911.475221268,-1636.46616,-0.16743,-0.08122
29368,29551,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,JOGDDKPYCKIKJJ-UHFFFAOYSA-N,-2.229,390.13862,-59.74016,668.51591,7.33036,-2503.2806,-0.18814,-0.132,-2503.33748,-0.19327,-0.13192,3960.176122384,-1711.62807,-0.16711,-0.08294
29369,29552,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,JOLPETSCQFRJNE-UHFFFAOYSA-N,-4.049,386.91741,-59.55988,677.61795,7.40506,-2503.27512,-0.18611,-0.13857,-2503.33164,-0.19273,-0.14248,4018.036467956,-1786.78433,-0.16241,-0.07918
29370,29553,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,JPMNSPVOAPJOEE-UHFFFAOYSA-N,-6.022,296.53136,-43.25619,527.32144,6.17161,-1861.92859,-0.16136,-0.07456,-1861.9768,-0.17246,-0.08718,2252.225406227,-2255.35457,-0.1969,-0.11028
29371,29554,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,JQCOTHAWETWUFM-UHFFFAOYSA-N,-4.176,280.04086,-20.97399,501.51402,5.95981,-1636.46662,-0.16744,-0.08122,-1636.48789,-0.17829,-0.09004,1821.938365204,-2691.65627,-0.19229,-0.1359
29372,29555,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,JQTPVAADWFBPRL-UHFFFAOYSA-N,-4.441,283.60926,-24.91785,506.11958,5.99761,-1711.6286,-0.1671,-0.08298,-1711.65421,-0.17688,-0.08933,1977.971811928,-2012.23964,-0.1584,-0.07141
29373,29556,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,JRPPXGZNTKPVKY-UHFFFAOYSA-N,-4.876,289.26162,-33.10739,515.01859,6.07064,-1786.78431,-0.16239,-0.07916,-1786.81926,-0.17292,-0.08611,2113.721372327,-2057.06562,-0.19775,-0.10903
29374,29557,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,JRYCAOOVXJUAJC-UHFFFAOYSA-N,-4.386,318.89368,-12.60248,560.99158,6.44793,-2255.35459,-0.19702,-0.1103,-2255.36455,-0.19288,-0.10486,2729.73725643,-2126.51575,-0.18189,-0.14053
29375,29558,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,JSEAMPOHBXEOMT-UHFFFAOYSA-N,-4.307,410.60914,-70.92008,695.98481,7.55579,-2691.65587,-0.19231,-0.13587,-2691.72499,-0.19592,-0.13444,4533.291169504,-1957.91216,-0.18472,-0.09771
29376,29559,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JSXLGKPIYJWBKA-UHFFFAOYSA-N,-1.054,306.19653,-49.78784,541.01643,6.284,-2012.23962,-0.15842,-0.07142,-2012.29749,-0.16994,-0.08311,2570.540775762,-2057.05769,-0.18859,-0.10159
29377,29560,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,JTTVNKODZCJAAH-UHFFFAOYSA-N,-4.44,308.87975,-14.12517,547.70754,6.33891,-2057.06554,-0.19772,-0.10898,-2057.07906,-0.19502,-0.1053,2390.585845282,-1759.61497,-0.18487,-0.09536
29378,29561,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,JVPCLKLEGDJOLR-UHFFFAOYSA-N,-5.571,345.15997,-39.10373,601.54627,6.78075,-2126.51513,-0.18194,-0.14054,-2126.55087,-0.18921,-0.14045,2912.004783718,-1861.92849,-0.15615,-0.06972
29379,29562,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,JWXXQAIZUBZXQY-UHFFFAOYSA-N,-4.438,299.33865,-14.214,531.03213,6.20206,-1957.91215,-0.18475,-0.09772,-1957.9246,-0.18655,-0.0978,2260.541623678,-1782.5103,-0.15248,-0.0676
29380,29563,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,JYPXJXYJNQYAHB-UHFFFAOYSA-N,-1.463,305.22704,-13.24492,539.8579,6.27449,-2057.05768,-0.18848,-0.10152,-2057.06874,-0.18893,-0.10056,2431.918155083,-2126.50964,-0.19456,-0.13385
29381,29564,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(O)c4O,JZOAFRLAXGDRLY-UHFFFAOYSA-N,-3.83,289.58594,-15.1088,517.41858,6.09034,-1759.61548,-0.18486,-0.09535,-1759.63022,-0.18806,-0.09729,1942.191468883,-4678.39514,-0.22261,-0.15679
29382,29565,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,JZXWTCGXPIFCIH-UHFFFAOYSA-N,-2.35,296.54616,-44.01063,527.05596,6.16943,-1861.92851,-0.15617,-0.06974,-1861.9773,-0.16916,-0.08269,2250.056601865,-1893.1124,-0.14953,-0.06441
29383,29566,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,KABFCRZJNVKWHC-UHFFFAOYSA-N,-3.83,313.47182,-39.75381,555.18181,6.40025,-1782.51017,-0.15248,-0.06759,-1782.55299,-0.16464,-0.0795,2228.844159021,-1858.76847,-0.1829,-0.09595
29384,29567,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KAVGQYVQZZSPPN-UHFFFAOYSA-N,-2.28,340.17913,-39.48518,592.91091,6.70989,-2126.50908,-0.19449,-0.13388,-2126.54541,-0.19517,-0.13299,2981.766798788,-3431.55185,-0.22754,-0.14047
29385,29568,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,KBNCJSFLZFAGRF-UHFFFAOYSA-N,-4.144,458.52142,-35.74208,768.87664,8.154,-4678.3951,-0.22265,-0.15678,-4678.43112,-0.20802,-0.14307,6546.791800201,-2503.28429,-0.18873,-0.14547
29386,29569,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,KCSUVTPRAJQWAQ-UHFFFAOYSA-N,-4.163,330.3454,-49.04579,579.14321,6.5969,-1893.11233,-0.14954,-0.06441,-1893.16544,-0.1626,-0.07773,2545.484752055,-1937.08472,-0.15726,-0.0736
29387,29570,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KDAZRMIEMBBKDF-UHFFFAOYSA-N,-1.084,293.89724,-14.32595,523.5039,6.14028,-1858.76843,-0.1829,-0.09595,-1858.78074,-0.18561,-0.09703,2089.756392015,-4054.98705,-0.23664,-0.15253
29388,29571,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,KFGZNBGDLFPKBJ-UHFFFAOYSA-N,-1.086,398.44441,-44.54128,676.66952,7.39727,-3431.55226,-0.22755,-0.14051,-3431.60049,-0.20967,-0.12626,4220.659920558,-1858.76379,-0.18196,-0.09617
29389,29572,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,KFVBWBUHYAHJDV-UHFFFAOYSA-N,-4.384,389.91187,-61.19629,668.0527,7.32656,-2503.28349,-0.18867,-0.14555,-2503.34183,-0.19356,-0.14239,3957.614423928,-1727.21041,-0.1606,-0.07385
29390,29573,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,KHMMMOVQQSCOMP-UHFFFAOYSA-N,-3.887,301.36141,-47.34629,533.36312,6.22119,-1937.08487,-0.15734,-0.07367,-1937.13793,-0.17259,-0.08673,2417.990071364,-1727.20665,-0.15466,-0.07334
29391,29574,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,KIKHCSFVQXTCHF-UHFFFAOYSA-N,-4.138,441.83289,-47.71902,744.05994,7.95033,-4054.98738,-0.23666,-0.15256,-4055.03881,-0.21521,-0.13277,5200.89121724,-2012.24275,-0.15783,-0.07125
29392,29575,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,KJEBZLVDNYYNOS-UHFFFAOYSA-N,-4.725,292.86057,-14.72484,521.07048,6.12031,-1858.76373,-0.18197,-0.09617,-1858.77705,-0.18618,-0.09797,2113.533993269,-1861.92901,-0.16488,-0.07987
29393,29576,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,KJJSVLNOAMMVIK-UHFFFAOYSA-N,-4.051,304.22704,-34.64338,539.59679,6.27235,-1727.21027,-0.16058,-0.07382,-1727.2481,-0.17255,-0.08567,2084.129461093,-5301.79489,-0.23506,-0.16431
29394,29577,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,KKUVRIBSWHLGPK-UHFFFAOYSA-N,-3.611,304.02922,-39.59909,537.99442,6.2592,-1727.20656,-0.15466,-0.07335,-1727.2474,-0.17123,-0.08693,2098.504466017,-1957.9257,-0.18894,-0.10263
29395,29578,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,KLJJFCBQXMEMQI-UHFFFAOYSA-N,-5.014,305.9267,-44.16581,539.70194,6.27321,-2012.24271,-0.15778,-0.07119,-2012.29364,-0.17058,-0.08291,2578.234227269,-2314.89801,-0.18519,-0.14269
29396,29579,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,KLTMUFXLMQHTOG-UHFFFAOYSA-N,-4.742,296.44354,-42.97324,527.06497,6.1695,-1861.92902,-0.16488,-0.07986,-1861.9761,-0.17628,-0.09115,2254.256629357,-5301.78655,-0.23299,-0.17396
29397,29580,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,KMABETMBIRJADX-UHFFFAOYSA-N,-5.552,496.52751,-46.00726,822.50826,8.59414,-5301.79466,-0.23508,-0.16429,-5301.84413,-0.21606,-0.14806,7778.325888232,-1782.51156,-0.15727,-0.07064
29398,29581,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KNEOXILPNAXREY-UHFFFAOYSA-N,-3.286,300.05763,-13.41851,532.19035,6.21156,-1957.9257,-0.18893,-0.10263,-1957.93711,-0.19031,-0.10235,2259.032309397,-2057.06803,-0.19099,-0.10588
29399,29582,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KNRXQKVBGGPYJK-UHFFFAOYSA-N,-2.465,368.70923,-48.27745,636.22042,7.06532,-2314.89738,-0.18511,-0.14277,-2314.94253,-0.19066,-0.14331,3404.444394191,-1957.91885,-0.18855,-0.10421
29400,29583,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,KNXGZDIAOZZUGB-UHFFFAOYSA-N,-4.488,503.47318,-47.61398,830.30358,8.65812,-5301.78656,-0.23302,-0.17399,-5301.83656,-0.21636,-0.15548,7946.382654912,-1759.61086,-0.17951,-0.09494
29401,29584,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,KPVJSXBYRZPTCF-UHFFFAOYSA-N,-4.139,314.26145,-42.76231,555.57165,6.40345,-1782.5114,-0.15728,-0.07065,-1782.55845,-0.17157,-0.08446,2222.611045065,-2156.21476,-0.19525,-0.10941
29402,29585,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,KRAOZYQHKXMEGZ-UHFFFAOYSA-N,-4.201,306.77762,-14.03676,543.06614,6.30082,-2057.06802,-0.19101,-0.10592,-2057.07978,-0.18981,-0.10301,2394.92728248,-4678.40644,-0.2324,-0.16162
29403,29586,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,KUDLHHKMLHILNS-UHFFFAOYSA-N,-4.337,300.32046,-13.98608,533.75001,6.22436,-1957.91881,-0.18854,-0.1042,-1957.93077,-0.18975,-0.10313,2249.444591521,-1837.81422,-0.14901,-0.06551
29404,29587,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4S(=O)(=O)O,KVBNYLWJHAFAHV-UHFFFAOYSA-N,-3.456,287.04286,-14.0849,512.79579,6.0524,-1759.61124,-0.17958,-0.09497,-1759.62359,-0.18519,-0.09757,1958.07358509,-3431.56786,-0.22001,-0.14338
29405,29588,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)S(=O)(=O)O,KVCWCZXCDJBRIU-UHFFFAOYSA-N,-3.706,312.71927,-13.00039,552.00219,6.37416,-2156.21476,-0.19521,-0.1094,-2156.22524,-0.19256,-0.10519,2566.515824036,-5925.18855,-0.24281,-0.17731
29406,29589,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,KVMJXWXOCMWHBS-UHFFFAOYSA-N,-4.499,463.73181,-36.8635,769.75368,8.1612,-4678.40669,-0.23231,-0.16142,-4678.44492,-0.21421,-0.14585,6603.420366583,-1957.91637,-0.18431,-0.09736
29407,29590,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,KWGDZCYSPMOSKH-UHFFFAOYSA-N,-4.665,321.1573,-44.43096,565.13204,6.48191,-1837.81412,-0.14903,-0.06551,-1837.86125,-0.16286,-0.07787,2381.513775921,-1837.8194,-0.14589,-0.06337
29408,29591,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,KYVHPLAABDLXFM-UHFFFAOYSA-N,-2.257,390.76109,-34.8976,659.59832,7.25717,-3431.56824,-0.22,-0.14334,-3431.60542,-0.20619,-0.13046,4328.16518875,-1711.615,-0.17532,-0.08687
29409,29592,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,KYWUUMWJDPWUDM-UHFFFAOYSA-N,-4.734,533.16337,-50.74119,872.71349,9.00616,-5925.18953,-0.24284,-0.17733,-5925.24469,-0.2222,-0.15604,9375.009412577,-1861.93641,-0.15886,-0.08237
29410,29593,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,KZQKOADXMKABGN-UHFFFAOYSA-N,-4.888,299.2034,-13.89098,530.87068,6.20073,-1957.91633,-0.18425,-0.09732,-1957.92832,-0.1868,-0.09784,2271.477832694,-1727.21326,-0.15561,-0.0728
29411,29594,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,KZYJTKNYAWKTND-UHFFFAOYSA-N,-6.045,320.70662,-45.32604,563.77339,6.47076,-1837.81928,-0.1459,-0.06337,-1837.8694,-0.1654,-0.07976,2395.808663836,-4054.97038,-0.22436,-0.14857
29412,29595,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LBQYEPPINIMXPF-UHFFFAOYSA-N,-3.539,287.36912,-30.47949,514.74573,6.0684,-1711.61522,-0.17533,-0.08688,-1711.64875,-0.18576,-0.09439,1950.145298381,-1837.81887,-0.14624,-0.07138
29413,29596,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,LCPCZCFAQXQKHE-UHFFFAOYSA-N,-1.458,294.30064,-37.27535,522.83999,6.13483,-1861.93648,-0.15884,-0.08238,-1861.97686,-0.17383,-0.08997,2279.795475143,-1937.08564,-0.15916,-0.07532
29414,29597,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,LDNJXAPCZQFODZ-UHFFFAOYSA-N,-4.707,302.25386,-31.55244,535.56503,6.23926,-1727.21314,-0.15562,-0.07278,-1727.24682,-0.16603,-0.08321,2106.694979732,-3431.55013,-0.22428,-0.13506
29415,29598,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,LENZSMJPUMVQSM-UHFFFAOYSA-N,-1.448,433.07815,-42.66279,727.2659,7.81251,-4054.97059,-0.22439,-0.14849,-4055.01591,-0.21014,-0.1384,5312.720435489,-1759.61565,-0.17943,-0.09393
29416,29599,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,LEWOCZLOTHTJIF-UHFFFAOYSA-N,-4.498,318.26747,-36.94198,558.42049,6.42683,-1837.81889,-0.14624,-0.07137,-1837.85714,-0.16216,-0.08139,2431.937562666,-2808.14233,-0.20281,-0.11577
29417,29600,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,LFAAIXOLIROSAK-UHFFFAOYSA-N,-1.356,301.53393,-48.54068,534.30318,6.2289,-1937.08621,-0.15917,-0.07532,-1937.1392,-0.1729,-0.08733,2400.843932799,-5301.80381,-0.24642,-0.17121
29418,29601,Nc1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,LIGBBXIKQFSKSO-UHFFFAOYSA-N,-3.443,394.42421,-43.57163,666.92499,7.3173,-3431.55043,-0.22429,-0.13506,-3431.59783,-0.20917,-0.12356,4328.297499862,-2156.211,-0.19045,-0.10414
29419,29602,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,LJGVKLWAXQYKNX-UHFFFAOYSA-N,-1.444,286.78477,-13.44026,511.43021,6.04119,-1759.61612,-0.17942,-0.09391,-1759.62787,-0.18538,-0.09731,1969.267304314,-2156.21156,-0.1928,-0.1076
29420,29603,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,LKIHXQWAEOLJKE-UHFFFAOYSA-N,-4.483,365.95769,-39.0045,633.82256,7.04564,-2808.14262,-0.2028,-0.11575,-2808.18448,-0.19755,-0.10917,3225.981065045,-1837.81175,-0.14215,-0.07308
29421,29604,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,LNLIQFPPQWDSNS-UHFFFAOYSA-N,-4.829,500.41507,-48.67347,849.25924,8.81368,-5301.80378,-0.24643,-0.17121,-5301.8559,-0.22334,-0.15228,7831.182358115,-2057.06056,-0.1961,-0.10684
29422,29605,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,LNQIRSMMZYUSID-UHFFFAOYSA-N,-4.007,312.31683,-14.40297,551.59737,6.37083,-2156.21108,-0.19041,-0.10413,-2156.22336,-0.18909,-0.10053,2570.561494184,-2503.28003,-0.19027,-0.1449
29423,29606,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,LPBJDMBOLCKGIG-UHFFFAOYSA-N,-4.131,312.24034,-13.97439,551.3066,6.36845,-2156.2116,-0.19283,-0.10762,-2156.22355,-0.19076,-0.10369,2572.267975522,-1782.51156,-0.15403,-0.06894
29424,29607,Fc1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,LPOONSVEZOMEGI-UHFFFAOYSA-N,-5.84,321.28983,-47.61613,564.64895,6.47795,-1837.81159,-0.14212,-0.07309,-1837.86329,-0.15904,-0.08621,2409.520456629,-1749.70371,-0.19266,-0.10529
29425,29608,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,LQWHVKXWYXSHGP-UHFFFAOYSA-N,-4.452,309.13715,-14.91588,548.56277,6.34593,-2057.06054,-0.19609,-0.10682,-2057.07494,-0.19294,-0.10255,2375.346798716,-2503.27949,-0.19433,-0.13746
29426,29609,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,LRAQLSAZUVSISA-UHFFFAOYSA-N,-4.055,390.76134,-58.81878,673.67974,7.37274,-2503.27911,-0.19015,-0.14512,-2503.33499,-0.19402,-0.14389,3937.422692078,-1786.77262,-0.17003,-0.08181
29427,29610,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,LRHKOTXNHDFIEZ-UHFFFAOYSA-N,-5.935,312.16755,-38.12254,550.72927,6.36371,-1782.51138,-0.15406,-0.06895,-1782.5539,-0.16524,-0.08084,2243.013758729,-2808.14125,-0.20895,-0.12537
29428,29611,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,LRKJOUPQZFSSHB-UHFFFAOYSA-N,-3.327,302.5593,-24.39708,539.97992,6.27549,-1749.70372,-0.19268,-0.10531,-1749.72645,-0.19434,-0.11057,2021.325091209,-2880.05352,-0.19358,-0.14436
29429,29612,Fc1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,LURBNEMUMNUXBZ-UHFFFAOYSA-N,-6.057,391.58797,-61.39195,670.67149,7.34805,-2503.2787,-0.19431,-0.13747,-2503.33695,-0.19572,-0.13488,3859.848746682,-2503.28966,-0.18954,-0.1443
29430,29613,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,LUTSSOCXLWYRQS-UHFFFAOYSA-N,-4.94,292.45673,-36.63962,521.47386,6.12362,-1786.77262,-0.17001,-0.08178,-1786.81251,-0.1808,-0.09095,2087.3818724,-1749.70374,-0.19218,-0.09303
29431,29614,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,LUUUZXQERYLHSM-UHFFFAOYSA-N,-4.473,358.87941,-33.85154,617.04882,6.90798,-2808.14178,-0.20895,-0.12534,-2808.17797,-0.20091,-0.12261,3383.058060144,-2314.8998,-0.18981,-0.1398
29432,29615,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)S(=O)(=O)O,LWPRQDCDTLRECU-UHFFFAOYSA-N,-3.835,432.76433,-79.5786,746.56784,7.97091,-2880.05277,-0.19351,-0.14437,-2880.12909,-0.19706,-0.14521,5064.193401911,-1782.51057,-0.14456,-0.07634
29433,29616,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,LXCCRNDBAGZGIC-UHFFFAOYSA-N,-1.477,389.20842,-58.9752,668.24892,7.32817,-2503.28862,-0.18956,-0.14431,-2503.34446,-0.19261,-0.14063,3942.754822575,-1938.10997,-0.19252,-0.13239
29434,29617,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,LYNBVCFHZFGREX-UHFFFAOYSA-N,-2.331,302.92241,-24.24784,539.95028,6.27525,-1749.70369,-0.1922,-0.093,-1749.72646,-0.19358,-0.10046,2025.133431173,-1861.93418,-0.1609,-0.07709
29435,29618,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,LYNXKVYTMFOLQH-UHFFFAOYSA-N,-3.582,369.8216,-49.69042,639.35172,7.09101,-2314.89914,-0.18984,-0.13977,-2314.94496,-0.19289,-0.14008,3399.770849108,-1957.92101,-0.18687,-0.10047
29436,29619,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,LZBYMHTUIDOHCK-UHFFFAOYSA-N,-3.477,311.29532,-39.31115,548.18984,6.34287,-1782.51042,-0.14459,-0.07635,-1782.55287,-0.15914,-0.08728,2267.563156309,-1786.7811,-0.16558,-0.08125
29437,29620,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,MBUPSLBWWJQLDZ-UHFFFAOYSA-N,-4.145,317.28583,-30.79662,557.95623,6.42302,-1938.10962,-0.19231,-0.13245,-1938.13825,-0.19312,-0.12508,2519.237338476,-1759.61344,-0.18651,-0.09715
29438,29621,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,MBVFZVRNVDJKRI-UHFFFAOYSA-N,-4.346,296.11094,-40.88294,526.24899,6.16281,-1861.93419,-0.16089,-0.07708,-1861.97705,-0.17412,-0.08734,2238.311646695,-1711.61469,-0.17071,-0.08461
29439,29622,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,MBWNMLMBUZINTM-UHFFFAOYSA-N,-2.492,300.21868,-14.12564,532.4836,6.21397,-1957.92102,-0.18694,-0.10054,-1957.93312,-0.18774,-0.09983,2244.691350214,-4054.98096,-0.22815,-0.15024
29440,29623,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,MCVLATBGLPVVKX-UHFFFAOYSA-N,-4.267,289.04914,-32.09384,514.26568,6.06446,-1786.78115,-0.16557,-0.08126,-1786.81607,-0.17595,-0.08933,2131.336063255,-1937.09413,-0.15701,-0.07842
29441,29624,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,MEFQFIYHMJZENL-UHFFFAOYSA-N,-3.517,288.95001,-14.24215,515.0325,6.07075,-1759.61399,-0.18648,-0.09711,-1759.62815,-0.19053,-0.09957,1961.198538982,-1727.20982,-0.14844,-0.07753
29442,29625,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,MFINKSZCIJMESG-UHFFFAOYSA-N,-4.489,287.6643,-33.29931,515.67875,6.07606,-1711.61491,-0.17075,-0.08464,-1711.65045,-0.18053,-0.09227,1926.602828745,-1671.90787,-0.16414,-0.07738
29443,29626,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,MFSYBGHQLPQGND-UHFFFAOYSA-N,-6.05,433.15464,-45.32035,726.57704,7.80685,-4054.98122,-0.22814,-0.15021,-4055.03076,-0.21149,-0.13573,5396.973108326,-2314.89318,-0.1899,-0.13296
29444,29627,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,MFXNWALUEUOEMM-UHFFFAOYSA-N,-5.974,299.14368,-37.79019,529.74637,6.19151,-1937.09455,-0.15703,-0.07838,-1937.13572,-0.17057,-0.08644,2438.537941405,-2057.06657,-0.18846,-0.10102
29445,29628,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MHHICCYERKDUTR-UHFFFAOYSA-N,-2.337,302.36889,-32.24516,534.59938,6.23134,-1727.20972,-0.14846,-0.07752,-1727.24581,-0.16176,-0.08779,2119.879704417,-2057.066,-0.18716,-0.09947
29446,29629,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4,MHHZOVYNXQULAV-UHFFFAOYSA-N,-4.166,295.34169,-27.41907,526.72209,6.16669,-1671.90793,-0.16416,-0.07738,-1671.9372,-0.17282,-0.08731,1934.766553802,-4054.98042,-0.21498,-0.14793
29447,29630,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,MHLSGWXNOHWVBA-UHFFFAOYSA-N,-4.142,368.03365,-50.45875,634.62275,7.05221,-2314.89253,-0.18977,-0.13301,-2314.9394,-0.1925,-0.13181,3384.836739284,-2126.48952,-0.20449,-0.11647
29448,29631,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,MIYUZJNLBPPAQO-UHFFFAOYSA-N,-4.308,306.35297,-13.52167,541.53324,6.28824,-2057.06655,-0.1885,-0.10107,-2057.07789,-0.18838,-0.0993,2410.467839882,-2691.67722,-0.19014,-0.14388
29449,29632,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,MNHCZTBPVVXCBL-UHFFFAOYSA-N,-3.54,306.3685,-14.79947,542.99338,6.30022,-2057.06606,-0.18717,-0.09946,-2057.07897,-0.18693,-0.0977,2400.279065156,-1636.45947,-0.17824,-0.08931
29450,29633,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,MQVLIXBOGCJFMB-UHFFFAOYSA-N,-1.016,440.04061,-50.30216,738.73936,7.90667,-4054.98074,-0.21494,-0.14791,-4055.03525,-0.2055,-0.13536,5450.716245655,-1938.11906,-0.17487,-0.11906
29451,29634,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,MRDSAFMBIPRKSJ-UHFFFAOYSA-N,-4.749,352.21002,-45.6176,617.78506,6.91402,-2126.48891,-0.20449,-0.11644,-2126.53327,-0.20129,-0.1172,2830.99810827,-1671.90775,-0.16079,-0.07566
29452,29635,Oc1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,MRVLCFLYQTTXNS-UHFFFAOYSA-N,-4.493,413.21547,-68.3478,705.36994,7.63281,-2691.67643,-0.19012,-0.14382,-2691.74148,-0.19499,-0.14394,4512.816008337,-2691.66705,-0.19457,-0.14731
29453,29636,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,MSUFXSDTUUKDFL-UHFFFAOYSA-N,-4.348,282.04122,-23.46136,506.5913,6.00148,-1636.45981,-0.17829,-0.08933,-1636.48424,-0.18633,-0.09532,1798.643773442,-1749.70406,-0.18693,-0.10304
29454,29637,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,MVABWDOJMSHSKM-UHFFFAOYSA-N,-5.821,319.44844,-29.21949,560.89605,6.44715,-1938.11831,-0.17488,-0.11908,-1938.14467,-0.18486,-0.12127,2503.459225262,-1938.1042,-0.19492,-0.11093
29455,29638,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,MVBVEROFHLRRDU-UHFFFAOYSA-N,-3.609,296.47239,-30.63928,529.71274,6.19123,-1671.90796,-0.16077,-0.07564,-1671.94105,-0.17253,-0.08679,1925.546612025,-5301.7797,-0.23651,-0.1648
29456,29639,Nc1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,MVOHMJATQWLDOI-UHFFFAOYSA-N,-3.477,414.10495,-70.5695,707.91993,7.65374,-2691.66648,-0.19448,-0.14734,-2691.73482,-0.19746,-0.14595,4477.629752085,-2057.06664,-0.1904,-0.10516
29457,29640,c1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,MZCROVLIBLUVIA-UHFFFAOYSA-N,-4.826,299.99239,-24.14479,532.84633,6.21695,-1749.70401,-0.18696,-0.10305,-1749.72681,-0.19198,-0.10916,2068.57087476,-1858.76394,-0.18894,-0.09998
29458,29641,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,NAGPWTCLDKNFNU-UHFFFAOYSA-N,-4.63,325.76714,-34.83269,574.05307,6.55512,-1938.10385,-0.19494,-0.11092,-1938.1367,-0.19681,-0.11454,2440.432051752,-1759.60932,-0.18462,-0.09584
29459,29642,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,NBCZYWFNRGMLAE-UHFFFAOYSA-N,-6.054,490.4876,-42.2921,806.77095,8.46499,-5301.77968,-0.23651,-0.16479,-5301.82514,-0.21708,-0.15157,8025.016040575,-2012.2425,-0.16295,-0.07571
29460,29643,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,NBSHGMOKPFVJFI-UHFFFAOYSA-N,-5.441,306.26087,-13.37338,541.24111,6.28584,-2057.06665,-0.19048,-0.10522,-2057.07773,-0.19018,-0.1028,2412.32083038,-3431.56779,-0.21536,-0.13807
29461,29644,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,NCUCZASTYIIHGO-UHFFFAOYSA-N,-6.055,296.01983,-15.23968,527.33329,6.1717,-1858.7639,-0.18897,-0.09999,-1858.7788,-0.18994,-0.10004,2083.465539595,-1786.77778,-0.1632,-0.07542
29462,29645,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NDBDGGXMKCLRNK-UHFFFAOYSA-N,-2.592,289.6924,-15.25869,518.0742,6.09572,-1759.60967,-0.18449,-0.09575,-1759.62464,-0.18742,-0.09762,1934.204243174,-2808.14451,-0.20598,-0.12467
29463,29646,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,NKHOGWDXUOQRPC-UHFFFAOYSA-N,-3.617,306.19658,-49.6042,540.66553,6.28112,-2012.24246,-0.16296,-0.0757,-2012.29733,-0.17388,-0.08709,2575.702948095,-2691.68169,-0.19324,-0.13933
29464,29647,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4N,NKYJOEQMDGRHIX-UHFFFAOYSA-N,-4.475,397.47833,-37.62955,676.58413,7.39657,-3431.56814,-0.21535,-0.13804,-3431.60799,-0.20427,-0.12949,4200.169828352,-2012.24439,-0.15396,-0.07615
29465,29648,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,NLCOZPUPGNMBNN-UHFFFAOYSA-N,-5.94,290.63526,-31.1918,518.0005,6.09511,-1786.77777,-0.1632,-0.07541,-1786.81068,-0.1751,-0.08623,2105.645376494,-2503.2943,-0.19357,-0.13578
29466,29649,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,NMUJPXADUBXYDV-UHFFFAOYSA-N,-2.557,369.48759,-40.18271,642.31071,7.1153,-2808.14481,-0.20601,-0.12468,-2808.18741,-0.19869,-0.11766,3126.371630095,-1782.51079,-0.14603,-0.07419
29467,29650,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,NNOCBHFPPDQAHL-UHFFFAOYSA-N,-3.766,413.83064,-68.78402,705.25869,7.6319,-2691.68119,-0.19325,-0.13927,-2691.7465,-0.19759,-0.14034,4509.381933672,-1837.81252,-0.15377,-0.07242
29468,29651,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,NODCXGPDFTZUIA-UHFFFAOYSA-N,-4.434,304.96157,-50.38433,538.07344,6.25985,-2012.24443,-0.15392,-0.07616,-2012.30093,-0.16961,-0.08658,2592.606740175,-1957.92095,-0.18479,-0.09687
29469,29652,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,NPGMYLGDGGBDDL-UHFFFAOYSA-N,-4.526,391.4838,-59.83755,670.60471,7.3475,-2503.29335,-0.19349,-0.13582,-2503.34957,-0.19534,-0.13336,3887.362219423,-1786.7719,-0.17035,-0.08431
29470,29653,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,NSNSAOFNAFTMFE-UHFFFAOYSA-N,-2.273,312.41904,-40.49234,551.34322,6.36875,-1782.51067,-0.14603,-0.07419,-1782.55594,-0.16152,-0.08649,2259.435596878,-1938.10296,-0.19276,-0.11155
29471,29654,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,NSYHZEWUVDCASG-UHFFFAOYSA-N,-4.488,319.78659,-40.74534,560.81565,6.44649,-1837.81241,-0.15379,-0.0724,-1837.85546,-0.16583,-0.08322,2424.045673132,-1957.92234,-0.18537,-0.09776
29472,29655,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,NUAICBORWSLIAX-UHFFFAOYSA-N,-4.465,300.38066,-14.24734,532.88744,6.21729,-1957.92096,-0.18478,-0.09684,-1957.93303,-0.18624,-0.09653,2243.335605113,-1837.81389,-0.14384,-0.06405
29473,29656,Fc1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,NXJJRGZAMOSPEV-UHFFFAOYSA-N,-6.028,292.75789,-38.24654,522.88213,6.13517,-1786.77184,-0.17037,-0.08431,-1786.81267,-0.18059,-0.0923,2069.280547325,-1937.09383,-0.16177,-0.07778
29474,29657,O=C(O)c(c1)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,NXZDVKQZWNGDFE-UHFFFAOYSA-N,-4.05,326.06639,-34.01813,575.14155,6.56406,-1938.1025,-0.19277,-0.11157,-1938.13446,-0.19459,-0.11689,2466.722560047,-4054.98583,-0.23293,-0.14878
29475,29658,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,NZCWJJDVXDUQAF-UHFFFAOYSA-N,-5.031,300.90917,-14.88383,534.73647,6.23246,-1957.92236,-0.18534,-0.09775,-1957.9351,-0.18595,-0.09697,2226.630428877,-1861.9397,-0.16163,-0.07923
29476,29659,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,NZYDZEDWSWWXDM-UHFFFAOYSA-N,-6.075,321.98967,-42.96523,566.58859,6.49386,-1837.81383,-0.14386,-0.06406,-1837.85957,-0.15734,-0.0765,2392.275170035,-2126.4889,-0.19988,-0.12039
29477,29660,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,OAEJTLCZPMOSQZ-UHFFFAOYSA-N,-4.485,299.46085,-41.9789,529.60252,6.19033,-1937.09435,-0.16178,-0.07778,-1937.14004,-0.1729,-0.08633,2427.107840129,-2012.24705,-0.15558,-0.07668
29478,29661,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(C(=O)O)c4C(=O)O,OAMONZZORPRNNR-UHFFFAOYSA-N,-5.03,437.70372,-46.04884,740.27423,7.91926,-4054.98612,-0.23299,-0.1488,-4055.03591,-0.21413,-0.13205,5289.965692795,-1759.61491,-0.18709,-0.09857
29479,29662,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,OAMPZNNRDNNKIX-UHFFFAOYSA-N,-1.459,294.50407,-38.71192,522.86277,6.13502,-1861.93969,-0.16162,-0.07923,-1861.98048,-0.17289,-0.08655,2258.776414399,-2156.20524,-0.19279,-0.10693
29480,29663,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,OARHFELKUQOAAV-UHFFFAOYSA-N,-0.908,349.78271,-45.55841,611.41546,6.86175,-2126.48817,-0.19985,-0.12035,-2126.53186,-0.19912,-0.12346,2882.745321327,-1727.20882,-0.14527,-0.07217
29481,29664,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,OBQUOPMSQYQPQD-UHFFFAOYSA-N,-4.513,304.55529,-44.96254,537.4777,6.25496,-2012.2471,-0.15557,-0.07663,-2012.29767,-0.17034,-0.08642,2601.337765081,-3431.57273,-0.2147,-0.13392
29482,29665,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,OCHSCOCUPBAAHF-UHFFFAOYSA-N,-5.875,289.59636,-15.00894,517.57639,6.09163,-1759.61523,-0.18708,-0.09854,-1759.63017,-0.19055,-0.10003,1943.35763003,-1727.21903,-0.14955,-0.07314
29483,29666,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4,ODLRYZVOQUIKRE-UHFFFAOYSA-N,-4.429,311.86362,-13.6662,550.77422,6.36408,-2156.20526,-0.19283,-0.10697,-2156.2167,-0.19106,-0.10331,2580.976931652,-1782.51228,-0.14894,-0.07136
29484,29667,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,OEMWDUYCOZHELA-UHFFFAOYSA-N,-3.564,303.55239,-33.62458,538.11532,6.26019,-1727.20876,-0.14529,-0.07218,-1727.24584,-0.1596,-0.08271,2100.282214338,-2314.8785,-0.20533,-0.12206
29485,29668,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(N)c4N,OEOJBSCMJIUGLK-UHFFFAOYSA-N,-4.013,401.22081,-38.41836,685.43441,7.46921,-3431.57296,-0.2147,-0.14262,-3431.61376,-0.20049,-0.12569,4120.194779999,-5301.78108,-0.24498,-0.17561
29486,29669,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,OERSGRPZMYUNIG-UHFFFAOYSA-N,-5.589,300.60093,-29.44181,532.47275,6.21388,-1727.2187,-0.14955,-0.07316,-1727.25098,-0.16646,-0.08433,2116.819261917,-2126.5143,-0.17889,-0.13557
29487,29670,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4N,OERUMEFXXMTABO-UHFFFAOYSA-N,-3.987,312.97624,-37.97341,552.98432,6.38222,-1782.51221,-0.14896,-0.07138,-1782.55234,-0.16148,-0.08314,2247.412825352,-2314.87866,-0.20482,-0.11929
29488,29671,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,OFZDQIKGSBAMIZ-UHFFFAOYSA-N,-4.02,371.86565,-55.97047,642.37596,7.11583,-2314.87802,-0.20534,-0.12207,-2314.93204,-0.20176,-0.12363,3364.807399526,-3431.5612,-0.22358,-0.13809
29489,29672,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,OHANTRWOUZWZMF-UHFFFAOYSA-N,-4.321,493.23524,-45.89756,815.30877,8.53506,-5301.78095,-0.24501,-0.17556,-5301.83106,-0.22195,-0.14894,7851.245036647,-2503.27517,-0.19046,-0.14251
29490,29673,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,OHLGOCCKAOCVQJ-UHFFFAOYSA-N,-4.651,343.11334,-38.26107,599.44162,6.76348,-2126.51344,-0.17888,-0.13553,-2126.54839,-0.18715,-0.13803,2969.900788371,-1957.91847,-0.1942,-0.10534
29491,29674,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,OHNSKRUUVYBPSQ-UHFFFAOYSA-N,-3.59,372.21511,-55.74872,643.34059,7.12375,-2314.878,-0.20483,-0.1193,-2314.93224,-0.20106,-0.12167,3368.931078275,-1616.60658,-0.1647,-0.07963
29492,29675,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,OHRCQSSFOLEOEW-UHFFFAOYSA-N,-4.721,409.66718,-48.4404,698.09169,7.57308,-3431.56151,-0.22359,-0.13809,-3431.6136,-0.20776,-0.12547,4151.745830565,-4054.96444,-0.23467,-0.15142
29493,29676,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(C(=O)O)c4C(=O)O,OHUOHTAOUWVFBW-UHFFFAOYSA-N,-4.66,389.77407,-60.38308,683.53961,7.45366,-2503.27418,-0.19042,-0.14248,-2503.33139,-0.19362,-0.1432,3958.094673337,-2126.51834,-0.18794,-0.1328
29494,29677,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,OISAIDLXSKEBHO-UHFFFAOYSA-N,-4.153,303.02039,-15.33375,539.23964,6.26942,-1957.91845,-0.1942,-0.10533,-1957.93339,-0.19303,-0.10266,2222.142269046,-4054.99669,-0.23666,-0.14474
29495,29678,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,OISHYLITPBDVBS-UHFFFAOYSA-N,-4.339,286.38185,-22.72356,513.06733,6.05463,-1616.60658,-0.16469,-0.07961,-1616.6306,-0.17386,-0.08837,1796.360208104,-2314.88515,-0.18677,-0.13253
29496,29679,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,OIVMHYCSYPSUOS-UHFFFAOYSA-N,-3.976,440.57266,-52.79652,747.89083,7.98177,-4054.9646,-0.23467,-0.15142,-4055.02186,-0.21513,-0.13992,5332.299193073,-1957.9107,-0.19281,-0.10361
29497,29680,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,OIXFEHDLRUFOHH-UHFFFAOYSA-N,-5.935,348.11359,-40.26212,608.45022,6.83741,-2126.51779,-0.18806,-0.13279,-2126.55367,-0.1922,-0.13249,2864.480221325,-2503.28657,-0.1946,-0.13811
29498,29681,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,OJEOPLSZUWUDSK-UHFFFAOYSA-N,-3.547,434.26156,-36.97076,752.12434,8.01652,-4054.99704,-0.23669,-0.14475,-4055.03623,-0.21331,-0.12512,5161.311105927,-1727.21049,-0.15852,-0.07503
29499,29682,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,OJPBPJTUZMQTOG-UHFFFAOYSA-N,-4.051,367.04085,-50.32804,633.25376,7.04097,-2314.88454,-0.18679,-0.13255,-2314.93247,-0.19147,-0.13186,3405.632457822,-1711.61683,-0.17195,-0.08428
29500,29683,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,OKXNMEWKHGDPIO-UHFFFAOYSA-N,-4.393,301.92352,-13.96004,535.83711,6.24149,-1957.91065,-0.1928,-0.10356,-1957.92427,-0.19235,-0.10241,2248.914743402,-2156.20708,-0.2001,-0.11064
29501,29684,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,OLGKIUVUGBGBLX-UHFFFAOYSA-N,-3.62,392.9447,-62.17213,673.5294,7.3715,-2503.2857,-0.19458,-0.13811,-2503.34416,-0.19676,-0.13557,3904.091212388,-2255.3564,-0.19462,-0.10748
29502,29685,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,OMTVJWMZVVFZJG-UHFFFAOYSA-N,-2.553,303.14037,-33.30866,536.69769,6.24856,-1727.21033,-0.15855,-0.07504,-1727.24743,-0.16971,-0.08617,2101.510694743,-1837.81441,-0.14672,-0.06763
29503,29686,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)c(c4)O,OMZUMFDNOFEQEI-UHFFFAOYSA-N,-3.626,287.11349,-28.95942,513.86185,6.06115,-1711.61691,-0.17197,-0.08429,-1711.64723,-0.18108,-0.09148,1937.029515022,-1858.7719,-0.18241,-0.09488
29504,29687,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,ONWKFGHMOPLTEQ-UHFFFAOYSA-N,-3.689,315.05706,-13.9242,557.02176,6.41535,-2156.20704,-0.20013,-0.11066,-2156.22023,-0.19539,-0.10499,2546.560883131,-1858.76697,-0.18474,-0.09979
29505,29688,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ONYKSEJOIOYFBR-UHFFFAOYSA-N,-1.084,318.23375,-13.09765,559.99124,6.43972,-2255.35642,-0.19466,-0.10751,-2255.36727,-0.19147,-0.10311,2748.12534053,-1957.91428,-0.1845,-0.09841
29506,29689,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,OPDAWADSVVFROE-UHFFFAOYSA-N,-4.268,321.88421,-44.00899,565.75084,6.48699,-1837.8143,-0.14673,-0.06763,-1837.86232,-0.16065,-0.08093,2407.787069642,-2503.28543,-0.19013,-0.14108
29507,29690,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,OPFZQDOJBBTNCC-UHFFFAOYSA-N,-1.083,293.79246,-14.11383,522.48701,6.13193,-1858.77194,-0.18241,-0.09486,-1858.78416,-0.18619,-0.09655,2101.477803379,-1711.62146,-0.16529,-0.07912
29508,29691,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,OPOBTSMVUSLFLK-UHFFFAOYSA-N,-4.14,294.04644,-14.69994,524.30693,6.14687,-1858.76689,-0.18468,-0.09978,-1858.77976,-0.18761,-0.10019,2090.228625043,-3431.55931,-0.22245,-0.13654
29509,29692,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,OQSIRCZORSJOFF-UHFFFAOYSA-N,-4.779,300.56263,-14.67801,533.71874,6.22411,-1957.91435,-0.18451,-0.0984,-1957.92688,-0.1857,-0.09727,2234.854736324,-2087.40157,-0.15484,-0.07654
29510,29693,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,OQTKNFYCPOXDKG-UHFFFAOYSA-N,-4.056,390.73571,-59.15657,670.78272,7.34896,-2503.28458,-0.1902,-0.14107,-2503.34043,-0.19537,-0.14301,3935.678298173,-1786.77009,-0.17374,-0.08692
29511,29694,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,OQYBNXRIRDELEI-UHFFFAOYSA-N,-3.897,285.44572,-28.76623,509.14626,6.02245,-1711.62173,-0.16532,-0.07912,-1711.65285,-0.17833,-0.08943,1969.596675557,-1938.11835,-0.17943,-0.12281
29512,29695,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,ORJSCMAWHCXGRS-UHFFFAOYSA-N,-4.483,405.72936,-47.70413,688.84602,7.4972,-3431.55959,-0.22246,-0.13654,-3431.61119,-0.20904,-0.12571,4248.381888484,-1858.76852,-0.19094,-0.10223
29513,29696,Oc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,ORXXKOYKEAGWCF-UHFFFAOYSA-N,-4.874,309.82273,-50.99421,545.22773,6.31856,-2087.4016,-0.15485,-0.07657,-2087.45867,-0.1702,-0.08682,2758.404175506,-1937.08516,-0.15576,-0.06964
29514,29697,Oc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,OSMSAIXWEYRRSI-UHFFFAOYSA-N,-4.553,293.08499,-39.8617,523.46005,6.13992,-1786.77005,-0.17372,-0.08691,-1786.81426,-0.1854,-0.09526,2082.750504995,-2126.50125,-0.1836,-0.13
29515,29698,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,OSUGWRSDPHOBMD-UHFFFAOYSA-N,-4.525,322.2341,-29.81897,567.07482,6.49785,-1938.11757,-0.17946,-0.12279,-1938.14432,-0.18594,-0.12105,2458.348290294,-2057.05921,-0.19041,-0.10506
29516,29699,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,OTNRRRAHOKXRCX-UHFFFAOYSA-N,-5.767,295.88249,-14.32665,526.94747,6.16854,-1858.76849,-0.19088,-0.10219,-1858.7826,-0.19261,-0.10265,2097.476232594,-2156.21476,-0.19323,-0.10551
29517,29700,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,OTQWTXQVQCZDDA-UHFFFAOYSA-N,-3.495,301.62744,-48.73744,534.97001,6.23438,-1937.08561,-0.15574,-0.06961,-1937.13972,-0.16903,-0.08287,2398.730994348,-1782.51528,-0.14922,-0.06749
29518,29701,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4O,OULPCNJWNBZXHZ-UHFFFAOYSA-N,-3.829,345.71977,-40.11293,602.66956,6.78997,-2126.50038,-0.18365,-0.12996,-2126.53762,-0.18872,-0.12927,2900.642607998,-1660.46064,-0.18054,-0.09109
29519,29702,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,OVERFJOXARINGF-UHFFFAOYSA-N,-6.144,306.49525,-13.50808,542.74925,6.29822,-2057.05919,-0.19043,-0.10506,-2057.0705,-0.19014,-0.10273,2407.322580929,-4054.9799,-0.21683,-0.16201
29520,29703,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,OXBRZZWGNMJOCP-UHFFFAOYSA-N,-4.744,312.83891,-13.17748,552.0657,6.37468,-2156.21474,-0.19323,-0.1055,-2156.22551,-0.19077,-0.10204,2564.407267123,-1858.7681,-0.18173,-0.09574
29521,29704,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,OXLJSLKDJZANSY-UHFFFAOYSA-N,-6.076,313.27121,-41.99757,553.68863,6.388,-1782.51515,-0.14921,-0.06747,-1782.56114,-0.16379,-0.08115,2241.204538361,-1837.81452,-0.14997,-0.06655
29522,29705,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,OYVMKNQTUTVLLA-UHFFFAOYSA-N,-6.034,283.2602,-15.16153,507.87476,6.01201,-1660.46061,-0.18054,-0.09108,-1660.4755,-0.1857,-0.09478,1795.858984056,-1671.91112,-0.15573,-0.07359
29523,29706,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4,OZDVPEMRRBQMSW-UHFFFAOYSA-N,-5.551,430.10319,-38.36519,725.23369,7.79583,-4054.98042,-0.21682,-0.16201,-4055.02041,-0.20586,-0.14734,5498.41328231,-1782.51135,-0.15306,-0.06663
29524,29707,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,OZHSFZSSPQNGCV-UHFFFAOYSA-N,-4.448,292.63365,-14.28356,520.05371,6.11196,-1858.76813,-0.18162,-0.09566,-1858.78094,-0.18635,-0.09796,2124.750416439,-2126.49371,-0.18294,-0.12776
29525,29708,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,PAKCYTQUDRROCA-UHFFFAOYSA-N,-4.153,320.14878,-43.16965,562.29255,6.45861,-1837.81435,-0.14999,-0.06657,-1837.86069,-0.16308,-0.07894,2398.178560499,-1893.12187,-0.14222,-0.06204
29526,29709,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,PCMOSZFQRRKSPZ-UHFFFAOYSA-N,-4.622,294.43622,-27.65456,525.33941,6.15534,-1671.91132,-0.15572,-0.07359,-1671.94041,-0.16652,-0.08325,1948.316353205,-4054.9982,-0.21837,-0.15075
29527,29710,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,PDOFXDXQUGPABH-UHFFFAOYSA-N,-1.465,314.26974,-40.43628,556.89069,6.41428,-1782.51123,-0.1531,-0.06666,-1782.55518,-0.16573,-0.0795,2208.625556343,-4678.36691,-0.21458,-0.16903
29528,29711,c1c(N)c(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,PEQYRANUTJGVBP-UHFFFAOYSA-N,-3.556,342.03205,-40.04275,593.38275,6.71376,-2126.49311,-0.1829,-0.12774,-2126.52998,-0.18899,-0.13,2971.356361628,-1782.51327,-0.15069,-0.07044
29529,29712,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4F,PFDXCKNABBNQIC-UHFFFAOYSA-N,-5.885,327.56128,-47.81892,572.64749,6.54359,-1893.1222,-0.14222,-0.06207,-1893.17461,-0.16248,-0.07751,2573.650962612,-4054.98702,-0.22392,-0.15517
29530,29713,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)S(=O)(=O)O,PFVGOLSDDBZUBR-UHFFFAOYSA-N,-2.479,426.68071,-30.61592,713.96001,7.70331,-4054.99846,-0.21837,-0.15079,-4055.02924,-0.20478,-0.13372,5274.433388746,-5925.19817,-0.23278,-0.17438
29531,29714,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,PFWSDRWPMHMSDX-UHFFFAOYSA-N,-3.926,457.18677,-38.77372,760.22053,8.08296,-4678.36662,-0.21457,-0.16906,-4678.40707,-0.20548,-0.15947,6826.750345731,-1786.77192,-0.16774,-0.08
29532,29715,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(O)c4O,PIEGHKGWTYWTSN-UHFFFAOYSA-N,-4.01,312.35299,-38.57966,551.85304,6.37293,-1782.51316,-0.15072,-0.07046,-1782.55403,-0.16471,-0.08213,2232.949280197,-1937.09425,-0.15969,-0.07347
29533,29716,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,PINKUPKJSPIEPM-UHFFFAOYSA-N,-2.349,434.1509,-40.6198,724.02081,7.78588,-4054.98747,-0.22394,-0.15522,-4055.0296,-0.20866,-0.137,5332.844774624,-1861.9395,-0.16507,-0.08376
29534,29717,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,PJMRQWJPNWPABS-UHFFFAOYSA-N,-6.05,526.78475,-41.79688,844.83541,8.77738,-5925.1988,-0.23276,-0.17444,-5925.24117,-0.21732,-0.15865,9299.775392319,-1786.77725,-0.16124,-0.07734
29535,29718,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,PJOPUSYIOQWXJM-UHFFFAOYSA-N,-4.317,292.85343,-38.30627,523.17106,6.13755,-1786.7719,-0.16775,-0.08,-1786.81266,-0.17716,-0.08778,2067.928728716,-1759.6079,-0.18408,-0.09479
29536,29719,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,PLENQVGQAVRCOW-UHFFFAOYSA-N,-4.358,299.84288,-44.95229,531.03965,6.20212,-1937.09476,-0.15961,-0.07343,-1937.14286,-0.1704,-0.08183,2408.27827383,-2156.21148,-0.19087,-0.10334
29537,29720,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4,PLFIAYAEGOCMHS-UHFFFAOYSA-N,-3.832,294.12237,-35.58166,521.8609,6.12679,-1861.93952,-0.16509,-0.08378,-1861.97641,-0.17644,-0.09039,2265.264667471,-4054.96268,-0.23097,-0.14694
29538,29721,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,PMWLGMFQYQLJQZ-UHFFFAOYSA-N,-4.481,291.03393,-35.94463,518.29045,6.09749,-1786.77724,-0.16126,-0.07734,-1786.81469,-0.17412,-0.08726,2092.281869692,-2808.14401,-0.21027,-0.12546
29539,29722,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,PNAXMPJFRHFLBZ-UHFFFAOYSA-N,-0.986,289.17139,-14.39133,516.53638,6.0831,-1759.60824,-0.18407,-0.09478,-1759.62249,-0.18784,-0.0972,1950.4727794,-2314.8966,-0.18378,-0.14106
29540,29723,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,POCWFZWRCPOGQI-UHFFFAOYSA-N,-6.075,312.27216,-13.83377,551.0273,6.36616,-2156.21153,-0.19098,-0.1034,-2156.22311,-0.18929,-0.10054,2574.474344645,-4054.97031,-0.21614,-0.15022
29541,29724,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PQCQYZRURRQFHT-UHFFFAOYSA-N,-4.638,436.6316,-50.97765,739.85341,7.91581,-4054.96282,-0.23093,-0.14691,-4055.01909,-0.2141,-0.13853,5457.066004213,-1861.93208,-0.1576,-0.07138
29542,29725,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,PRHLCSNQFHBTMW-UHFFFAOYSA-N,-1.084,362.08652,-36.98384,624.23314,6.96694,-2808.14455,-0.21031,-0.12547,-2808.18338,-0.19925,-0.12013,3315.667082038,-1782.51248,-0.15066,-0.0672
29543,29726,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,PRYKOAGFTOVOCJ-UHFFFAOYSA-N,-4.065,366.43239,-49.58856,636.43169,7.06705,-2314.8961,-0.18383,-0.14105,-2314.94313,-0.18961,-0.13976,3453.382176377,-1938.10409,-0.19442,-0.10758
29544,29727,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,PSQHDDWUQVNZIC-UHFFFAOYSA-N,-6.145,432.17587,-43.90799,732.49473,7.85542,-4054.97057,-0.21615,-0.15021,-4055.01747,-0.20249,-0.13807,5318.551115292,-1727.21293,-0.15757,-0.07536
29545,29728,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,PTINXXYMGILGMT-UHFFFAOYSA-N,-6.061,296.67564,-45.68932,527.92999,6.1766,-1861.93211,-0.1576,-0.07137,-1861.98121,-0.17077,-0.08282,2231.09170281,-1671.9118,-0.16066,-0.07878
29546,29729,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,PTLWOTIZGUKFLI-UHFFFAOYSA-N,-5.598,312.28646,-39.30738,551.59261,6.37079,-1782.5124,-0.15067,-0.06721,-1782.554,-0.16365,-0.07857,2234.868807611,-3431.57062,-0.2151,-0.13198
29547,29730,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,PWGNCHGMYFZULB-UHFFFAOYSA-N,-5.827,325.997,-34.53799,574.66034,6.56011,-1938.10363,-0.19441,-0.10757,-1938.13634,-0.19585,-0.11021,2444.06826729,-1711.62164,-0.16213,-0.0773
29548,29731,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,PXCWTOFJDMAJAD-UHFFFAOYSA-N,-1.445,303.22645,-34.33567,537.70925,6.25686,-1727.21278,-0.15757,-0.07536,-1727.24975,-0.17067,-0.08678,2104.045510907,-2691.6611,-0.19535,-0.14644
29549,29732,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,PXQWQAQKLGZNNE-UHFFFAOYSA-N,-3.645,293.21115,-26.26724,521.03832,6.12004,-1671.91219,-0.16067,-0.07875,-1671.94009,-0.17141,-0.08797,1967.165798684,-4678.39658,-0.23077,-0.15824
29550,29733,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,QAELSBHXEDNBEB-UHFFFAOYSA-N,-2.463,397.81137,-37.32802,676.0223,7.39196,-3431.57085,-0.21512,-0.132,-3431.61121,-0.20371,-0.12211,4216.719964551,-1861.92686,-0.1648,-0.07572
29551,29734,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QAFLCWNIASOTSU-UHFFFAOYSA-N,-1.189,285.7595,-30.42799,510.52988,6.0338,-1711.62183,-0.16213,-0.07729,-1711.65354,-0.17426,-0.08677,1950.643587369,-2314.8995,-0.1907,-0.14166
29552,29735,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,QAMAVPIILGKPAF-UHFFFAOYSA-N,-5.957,413.38596,-70.80493,719.68387,7.75028,-2691.66049,-0.19543,-0.14648,-2691.72879,-0.19723,-0.14526,4454.66393023,-4678.38069,-0.23791,-0.16644
29553,29736,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,QAQANRUAGCHBOX-UHFFFAOYSA-N,-3.564,464.55598,-43.93378,768.55352,8.15135,-4678.39631,-0.23075,-0.17202,-4678.44282,-0.21014,-0.14226,6424.506918113,-2012.24785,-0.15785,-0.07156
29554,29737,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4,QBCNUFWBBKJWLM-UHFFFAOYSA-N,-4.548,297.56833,-40.51412,529.16348,6.18672,-1861.92683,-0.16483,-0.07572,-1861.97257,-0.17618,-0.0865,2246.917470136,-2314.89921,-0.1885,-0.14373
29555,29738,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,QBOBGEFFQSLYLF-UHFFFAOYSA-N,-4.332,369.79827,-50.26955,639.78126,7.09454,-2314.89917,-0.19077,-0.14164,-2314.94527,-0.19398,-0.14202,3394.954020435,-2314.89892,-0.18989,-0.13273
29556,29739,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,QDXARUJXWPAZTH-UHFFFAOYSA-N,-4.341,472.87993,-53.93161,813.78541,8.52255,-4678.38071,-0.2379,-0.1664,-4678.43796,-0.21677,-0.14532,6483.771557125,-2057.05945,-0.18827,-0.10257
29557,29740,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QGWVIRLNFQYMBL-UHFFFAOYSA-N,-2.344,304.80265,-48.17795,538.20512,6.26093,-2012.24786,-0.15789,-0.07159,-2012.30103,-0.16888,-0.08193,2578.930039013,-1957.91616,-0.18612,-0.10028
29558,29741,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,QHJGSENXFOOCEG-UHFFFAOYSA-N,-3.613,369.48402,-49.36722,639.10754,7.08901,-2314.89878,-0.18858,-0.1437,-2314.94536,-0.19192,-0.14031,3378.124092445,-1786.77877,-0.16178,-0.07712
29559,29742,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,QHNLPVWPKSTZLF-UHFFFAOYSA-N,-4.308,369.40057,-50.7904,640.29591,7.09876,-2314.89831,-0.18987,-0.1327,-2314.94566,-0.19289,-0.13068,3404.078170113,-1727.20831,-0.14636,-0.08063
29560,29743,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,QHVBJPOKCOZJSV-UHFFFAOYSA-N,-2.456,306.50712,-13.44109,542.46349,6.29587,-2057.05949,-0.18825,-0.10253,-2057.07061,-0.18795,-0.1003,2405.460175678,-1671.90798,-0.15557,-0.07023
29561,29744,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,QHVIONUBQBRIMQ-UHFFFAOYSA-N,-5.537,299.1362,-14.12774,530.61492,6.19864,-1957.91616,-0.18614,-0.10028,-1957.92849,-0.18859,-0.10078,2273.387878372,-1837.82191,-0.13962,-0.06377
29562,29745,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,QICQSVQQPLIOFZ-UHFFFAOYSA-N,-3.779,290.85564,-35.36597,518.36325,6.09809,-1786.77879,-0.16173,-0.07705,-1786.81592,-0.17423,-0.08688,2093.960807027,-2691.67474,-0.19264,-0.13498
29563,29746,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,QIHCZPIGSLKEQD-UHFFFAOYSA-N,-1.086,302.30159,-32.9336,535.98368,6.2427,-1727.2082,-0.14637,-0.08059,-1727.24245,-0.15932,-0.08949,2114.201803481,-1861.92651,-0.16855,-0.08166
29564,29747,Fc1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,QKEJQSDVQMFZNY-UHFFFAOYSA-N,-5.827,296.54473,-30.39332,529.22646,6.18724,-1671.90808,-0.15557,-0.07022,-1671.94113,-0.16656,-0.08117,1923.806185113,-2503.28617,-0.19454,-0.14381
29565,29748,Fc1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,QMBITIWCZVHOKY-UHFFFAOYSA-N,-5.825,319.45673,-38.38786,560.57711,6.44453,-1837.82193,-0.13963,-0.06383,-1837.86401,-0.15717,-0.07741,2431.927748182,-1861.93324,-0.16357,-0.07607
29566,29749,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,QMZUHJIHZIYIAO-UHFFFAOYSA-N,-3.466,411.86601,-69.98458,699.07783,7.58117,-2691.674,-0.19267,-0.135,-2691.74048,-0.19653,-0.13543,4484.997355896,-4678.36562,-0.21814,-0.17272
29567,29750,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,QQLWVLIQSZNSAJ-UHFFFAOYSA-N,-5.988,298.07529,-46.3117,531.17408,6.20322,-1861.9265,-0.16855,-0.08166,-1861.97763,-0.18042,-0.09157,2226.516093065,-1759.61613,-0.18782,-0.09977
29568,29751,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,QQWLFJRMNYRVND-UHFFFAOYSA-N,-4.047,393.40044,-60.59175,676.0926,7.39254,-2503.2853,-0.19451,-0.1438,-2503.34255,-0.19624,-0.14229,3879.228040356,-1861.92866,-0.16253,-0.07729
29569,29752,c1cc(N)c(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,QRCPZTULOSOSLP-UHFFFAOYSA-N,-3.988,296.32646,-39.91766,527.53748,6.17338,-1861.93321,-0.16361,-0.07608,-1861.976,-0.17562,-0.08719,2241.493072311,-1957.91633,-0.1859,-0.10078
29570,29753,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)C(=O)O,QROQLOGCJRLYOR-UHFFFAOYSA-N,-4.86,462.82559,-40.51961,790.76089,8.3336,-4678.36533,-0.21812,-0.1728,-4678.40608,-0.2063,-0.16036,6697.561321873,-1671.90924,-0.16513,-0.07802
29571,29754,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,QSFRXTQHMLWZBN-UHFFFAOYSA-N,-4.164,290.28566,-15.8465,520.6528,6.11688,-1759.61631,-0.18779,-0.09976,-1759.63197,-0.19032,-0.10051,1926.262026831,-2255.35636,-0.19669,-0.11125
29572,29755,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,QTKQOJGRVZVWER-UHFFFAOYSA-N,-4.439,296.12029,-42.06003,525.22826,6.15443,-1861.92874,-0.16254,-0.07729,-1861.97586,-0.17599,-0.08983,2272.165756409,-1957.90324,-0.18533,-0.10028
29573,29756,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,QUFPMJFCCPEBIA-UHFFFAOYSA-N,-3.451,299.20019,-14.49859,530.56992,6.19827,-1957.91632,-0.18589,-0.10077,-1957.92937,-0.18826,-0.10076,2268.786985261,-2808.13481,-0.21589,-0.12676
29574,29757,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,QUIPJKFVHDGTIE-UHFFFAOYSA-N,-3.334,293.35743,-28.11586,521.37226,6.12278,-1671.90936,-0.16518,-0.07803,-1671.94154,-0.1778,-0.08814,1962.54057145,-1782.51879,-0.13962,-0.06981
29575,29758,O=C(O)c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,QVCXMABTECIDQK-UHFFFAOYSA-N,-3.928,318.17712,-12.93465,559.84254,6.4385,-2255.35639,-0.1967,-0.11124,-2255.36697,-0.19332,-0.10609,2750.179597448,-4054.9669,-0.22168,-0.14358
29576,29759,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)C(=O)O,QXWJVCFDOGECTA-UHFFFAOYSA-N,-4.853,299.54857,-12.86719,531.26788,6.20399,-1957.90325,-0.18534,-0.10026,-1957.91399,-0.18769,-0.1002,2269.56782392,-1727.21331,-0.15408,-0.07171
29577,29760,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,QYOOMYWEAGXHAZ-UHFFFAOYSA-N,-4.616,351.74265,-30.45391,603.85996,6.79974,-2808.13526,-0.2159,-0.12677,-2808.16776,-0.20351,-0.12068,3393.710973919,-1937.08553,-0.16265,-0.07738
29578,29761,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,QZOXXHMQXQFDGD-UHFFFAOYSA-N,-4.036,309.92355,-34.06991,546.13704,6.32602,-1782.51879,-0.13961,-0.06976,-1782.5579,-0.15909,-0.08282,2283.33887252,-5925.17944,-0.24775,-0.17797
29579,29762,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4C(=O)O,RATJOBXRQRHHKG-UHFFFAOYSA-N,-5.007,429.41437,-41.73607,722.25855,7.77141,-4054.96727,-0.22167,-0.14361,-4055.01201,-0.21002,-0.13632,5438.316994884,-1786.78407,-0.16592,-0.08381
29580,29763,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,RAYKEAKDRBGQHJ-UHFFFAOYSA-N,-4.528,303.30866,-32.90084,538.84274,6.26616,-1727.21263,-0.15408,-0.0717,-1727.24741,-0.16584,-0.08255,2090.029744387,-1937.09223,-0.15538,-0.07804
29581,29764,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,RBITXTHVFBCZSR-UHFFFAOYSA-N,-6.054,300.85662,-44.09803,532.48632,6.21399,-1937.08597,-0.16261,-0.07734,-1937.13659,-0.17423,-0.08728,2418.71110047,-2057.07022,-0.18665,-0.09911
29582,29765,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,RBQPWAKKLFCZEY-UHFFFAOYSA-N,-4.465,527.63968,-47.06701,899.4076,9.22524,-5925.18022,-0.24776,-0.17803,-5925.23163,-0.22492,-0.15619,9344.34376736,-1937.08364,-0.15949,-0.07219
29583,29766,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4,RCVPTCLXJVTPSK-UHFFFAOYSA-N,-5.468,288.85533,-29.84209,514.25467,6.06437,-1786.78408,-0.16593,-0.08379,-1786.81509,-0.17666,-0.08998,2120.199406237,-1727.20995,-0.15792,-0.0721
29584,29767,c1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,RCZACQNSAWLZFS-UHFFFAOYSA-N,-4.565,299.53666,-42.85713,529.84869,6.19235,-1937.09278,-0.15535,-0.07801,-1937.13926,-0.17002,-0.08667,2425.921542365,-1957.91212,-0.19372,-0.10502
29585,29768,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RDAMBQIGBYPCOJ-UHFFFAOYSA-N,-2.367,306.20968,-14.41805,542.31552,6.29466,-2057.07023,-0.18666,-0.0991,-2057.08264,-0.1871,-0.09774,2411.853873329,-5301.82245,-0.23803,-0.17519
29586,29769,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,RGCMDAPLBBOMBX-UHFFFAOYSA-N,-4.203,301.90237,-50.59088,535.32338,6.23728,-1937.08421,-0.1595,-0.07219,-1937.14181,-0.17261,-0.08629,2413.260404852,-1782.51332,-0.15491,-0.07248
29587,29770,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,RGDBDEQTWCXINU-UHFFFAOYSA-N,-4.352,305.37607,-37.31756,542.37377,6.29514,-1727.2098,-0.15792,-0.07208,-1727.2511,-0.17147,-0.085,2078.670229674,-1837.81993,-0.14426,-0.06778
29588,29771,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,RGUXVCWOROIYMX-UHFFFAOYSA-N,-4.281,302.64019,-14.65073,538.15795,6.26054,-1957.91203,-0.19373,-0.10502,-1957.92618,-0.19263,-0.10282,2230.258534009,-1711.62162,-0.16772,-0.08176
29589,29772,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,RJEXOSVPCPCOCX-UHFFFAOYSA-N,-4.744,503.8007,-46.49626,865.84594,8.9498,-5301.82161,-0.23826,-0.19161,-5301.87079,-0.21929,-0.15629,7893.935176938,-4054.99461,-0.2282,-0.14957
29590,29773,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,RJGOTKXBTGYTAK-UHFFFAOYSA-N,-6.156,311.08613,-38.02393,548.52788,6.34564,-1782.51318,-0.15491,-0.07246,-1782.55378,-0.16786,-0.08375,2254.341959971,-3431.5593,-0.22157,-0.13835
29591,29774,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,RKJYETCCYVUHJV-UHFFFAOYSA-N,-6.145,318.5331,-41.72892,559.98897,6.4397,-1837.81988,-0.14421,-0.06775,-1837.86497,-0.16325,-0.08046,2408.8809255,-2808.14218,-0.20016,-0.11942
29592,29775,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,RLZRTFXQBAGIHV-UHFFFAOYSA-N,-2.162,285.75723,-29.74901,511.15187,6.03891,-1711.62174,-0.1677,-0.08176,-1711.65296,-0.17877,-0.09083,1952.683395287,-2503.26152,-0.20644,-0.12371
29593,29776,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(c4)C(=O)O,RMPBDFWAKQMVRP-UHFFFAOYSA-N,-4.747,429.65089,-36.09491,724.81501,7.79239,-4054.99498,-0.22819,-0.14956,-4055.03391,-0.21071,-0.1337,5252.466147348,-4054.98051,-0.21718,-0.14411
29594,29777,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,RMUVRVZDXWUNCX-UHFFFAOYSA-N,-3.584,405.42422,-47.26903,689.94984,7.50626,-3431.5597,-0.2216,-0.13835,-3431.61082,-0.20775,-0.1279,4221.138677705,-1782.51229,-0.14544,-0.06582
29595,29778,c1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,RNFSATYRFNQDSC-UHFFFAOYSA-N,-4.853,365.45698,-39.18142,632.70529,7.03647,-2808.1424,-0.20014,-0.11941,-2808.18478,-0.19609,-0.11472,3225.007965543,-1937.08601,-0.16009,-0.07301
29596,29779,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,RNSTWJRKJBHYNA-UHFFFAOYSA-N,-5.052,393.85324,-65.99154,675.59239,7.38843,-2503.26079,-0.2064,-0.12371,-2503.32557,-0.20305,-0.12467,3897.600728086,-1837.81165,-0.14935,-0.06747
29597,29780,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4,ROBJQWUELYPQKS-UHFFFAOYSA-N,-4.412,439.41475,-49.86124,735.94438,7.88373,-4054.981,-0.21729,-0.14411,-4055.0349,-0.20404,-0.13137,5285.108853545,-1837.81208,-0.15421,-0.06997
29598,29781,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,RONPJIULUFFWDS-UHFFFAOYSA-N,-3.571,313.11759,-37.88273,553.30192,6.38482,-1782.51224,-0.14544,-0.06583,-1782.55238,-0.15796,-0.07721,2245.397779417,-4678.38926,-0.24412,-0.16006
29599,29782,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,ROUIAFKCVKOUPK-UHFFFAOYSA-N,-4.92,301.16576,-48.92405,533.74835,6.22435,-1937.08636,-0.16011,-0.07302,-1937.1398,-0.17168,-0.08299,2399.411237037,-2314.87383,-0.20472,-0.1245
29600,29783,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,RPBVPSBKVLSMAP-UHFFFAOYSA-N,-4.966,321.04419,-41.72772,564.10678,6.4735,-1837.81157,-0.14937,-0.06747,-1837.85547,-0.16197,-0.07852,2403.295986468,-1711.61441,-0.17643,-0.08918
29601,29784,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,RPPZKNCYYPCEQM-UHFFFAOYSA-N,-1.078,322.31134,-47.37575,566.85127,6.49602,-1837.81189,-0.15421,-0.06997,-1837.86356,-0.16832,-0.08385,2390.251820572,-1711.61544,-0.1704,-0.08201
29602,29785,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,RRHNIKNAYJYOIG-UHFFFAOYSA-N,-6.028,473.04677,-52.38671,783.08772,8.27063,-4678.38944,-0.24409,-0.15999,-4678.44648,-0.2192,-0.1423,6462.885481967,-2057.06323,-0.1892,-0.10274
29603,29786,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,RSLKWTYDJRYHGD-UHFFFAOYSA-N,-5.882,373.65485,-56.70568,648.23368,7.16391,-2314.87364,-0.20471,-0.12451,-2314.92874,-0.20272,-0.12582,3340.280026765,-2691.65832,-0.20596,-0.12395
29604,29787,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,RUMPCENATFXEDE-UHFFFAOYSA-N,-5.481,287.70077,-32.80519,515.65647,6.07587,-1711.61456,-0.17644,-0.08919,-1711.64957,-0.18566,-0.09599,1928.416719003,-1861.92866,-0.16731,-0.07935
29605,29788,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,RVWOAQWIWQVWPR-UHFFFAOYSA-N,-3.828,287.39494,-31.62041,513.47622,6.05798,-1711.61561,-0.17045,-0.08203,-1711.6501,-0.1808,-0.09085,1944.403630893,-1786.77732,-0.16545,-0.07953
29606,29789,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RWNCOINXBVUKLU-UHFFFAOYSA-N,-2.657,307.03804,-14.80933,543.83386,6.30712,-2057.06329,-0.18921,-0.10275,-2057.07586,-0.18793,-0.09975,2381.550788717,-1837.81207,-0.15079,-0.06581
29607,29790,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,SBQVWHMUPDTQGN-UHFFFAOYSA-N,-4.446,414.81409,-74.76376,706.40092,7.64127,-2691.65784,-0.20594,-0.12395,-2691.7306,-0.20473,-0.12594,4426.734432367,-3431.57179,-0.22424,-0.14084
29608,29791,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(cc4)S(=O)(=O)O,SCQITBODHCBZAG-UHFFFAOYSA-N,-3.835,297.91198,-43.02075,531.10378,6.20265,-1861.92868,-0.16732,-0.07936,-1861.97477,-0.17696,-0.08728,2213.294332246,-4054.95463,-0.23386,-0.14551
29609,29792,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,SCYGUCWMYZOGOR-UHFFFAOYSA-N,-3.517,291.10713,-37.10614,519.33982,6.1061,-1786.77734,-0.16544,-0.07951,-1786.81783,-0.17877,-0.08999,2107.273089975,-2503.29332,-0.19136,-0.13377
29610,29793,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(O)c4O,SDFGQKKPZRADEE-UHFFFAOYSA-N,-3.806,322.29306,-45.1044,568.27208,6.50768,-1837.81193,-0.1508,-0.0658,-1837.86049,-0.1639,-0.07875,2375.22936708,-2126.50029,-0.18297,-0.1348
29611,29794,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SDIOHRGGGYYFBH-UHFFFAOYSA-N,-4.049,395.07804,-36.00762,670.16686,7.34391,-3431.57194,-0.22427,-0.14094,-3431.61038,-0.20777,-0.12473,4251.497105338,-1671.90818,-0.16134,-0.07933
29612,29795,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,SDMVYJRTDGWFBK-UHFFFAOYSA-N,-4.122,428.8111,-47.37597,726.72386,7.80806,-4054.95485,-0.23389,-0.14555,-4055.00709,-0.21517,-0.1349,5455.961974467,-1782.51045,-0.15588,-0.07676
29613,29796,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,SEZLUWWCJDKXAU-UHFFFAOYSA-N,-3.603,391.25445,-59.64686,670.0604,7.34303,-2503.29223,-0.19137,-0.13381,-2503.34766,-0.19474,-0.13346,3892.41021304,-2184.72628,-0.20139,-0.11114
29614,29797,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,SFHDCQLITOADQH-UHFFFAOYSA-N,-6.046,343.79074,-39.32308,598.43868,6.75525,-2126.49974,-0.18297,-0.13478,-2126.53572,-0.18928,-0.13842,2984.944863219,-2314.8751,-0.18361,-0.13808
29615,29798,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,SFISHEQSROHEBJ-UHFFFAOYSA-N,-4.399,294.16535,-26.47425,523.45846,6.1399,-1671.90834,-0.16136,-0.07935,-1671.93708,-0.17052,-0.08829,1951.366445303,-2184.7226,-0.18606,-0.10231
29616,29799,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,SGRGFZGSXNEXTA-UHFFFAOYSA-N,-5.022,310.81334,-34.08893,547.84974,6.34008,-1782.51037,-0.1559,-0.07674,-1782.54506,-0.16638,-0.08569,2267.838609791,-1937.08678,-0.16476,-0.07807
29617,29800,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,SGWYMIYVNMTWMR-UHFFFAOYSA-N,-5.874,316.29739,-23.82375,551.99286,6.37408,-2184.72661,-0.20137,-0.11113,-2184.75124,-0.1971,-0.10833,2479.282705765,-1937.09639,-0.16247,-0.07958
29618,29801,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,SINYZWXRULNLAG-UHFFFAOYSA-N,-3.538,363.7164,-50.09374,642.48038,7.11669,-2314.87429,-0.18363,-0.13802,-2314.92163,-0.18999,-0.14194,3525.175863753,-1858.76397,-0.18928,-0.10047
29619,29802,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,SIRGUIIVFZAULT-UHFFFAOYSA-N,-4.019,318.83261,-25.90432,560.5248,6.4441,-2184.72287,-0.18608,-0.1023,-2184.75074,-0.18886,-0.10482,2454.912096048,-1957.91963,-0.1864,-0.09973
29620,29803,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,SKDMQCAATSMPEM-UHFFFAOYSA-N,-2.34,300.82781,-42.38464,532.88827,6.21729,-1937.08684,-0.16477,-0.07806,-1937.13253,-0.17371,-0.08799,2411.865764621,-1937.08397,-0.1542,-0.06774
29621,29804,Oc1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,SKIHGSXIFHJUBI-UHFFFAOYSA-N,-4.454,299.2672,-40.37814,529.27372,6.18763,-1937.09692,-0.16244,-0.07956,-1937.13904,-0.17343,-0.08684,2415.685896497,-1861.93651,-0.16442,-0.08202
29622,29805,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,SLEOWUMNSJGSEE-UHFFFAOYSA-N,-4.825,296.18446,-15.0672,527.66261,6.17441,-1858.76389,-0.18927,-0.10046,-1858.77867,-0.19049,-0.10005,2082.261621328,-2057.05981,-0.18895,-0.10322
29623,29806,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,SLHFJKMKLWBIFA-UHFFFAOYSA-N,-3.798,299.69201,-13.48273,530.56761,6.19825,-1957.91962,-0.18634,-0.09967,-1957.93106,-0.18809,-0.09948,2261.848507069,-1786.77073,-0.16798,-0.08274
29624,29807,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4,SMTZSCYNGCRSED-UHFFFAOYSA-N,-5.55,301.45069,-47.43955,534.19942,6.22805,-1937.08443,-0.15419,-0.06773,-1937.13851,-0.16891,-0.08211,2415.977151688,-2808.145,-0.21204,-0.1234
29625,29808,Fc1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,SMWDQRMNCGYEJN-UHFFFAOYSA-N,-5.822,294.27891,-37.10441,522.47571,6.13184,-1861.93656,-0.1644,-0.08203,-1861.97698,-0.17579,-0.08995,2276.480429152,-2126.50422,-0.18042,-0.12475
29626,29809,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,SOPBRGIHDCWTEZ-UHFFFAOYSA-N,-4.352,305.9393,-14.66906,542.01168,6.29217,-2057.05982,-0.18895,-0.10321,-2057.07262,-0.18859,-0.10075,2406.734104204,-1786.77036,-0.1722,-0.08244
29627,29810,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,SOVQAEAAFAPAEL-UHFFFAOYSA-N,-2.695,292.59103,-36.69274,522.2613,6.13008,-1786.77066,-0.16798,-0.08274,-1786.81144,-0.17926,-0.0918,2085.72641855,-1957.91172,-0.19195,-0.10204
29628,29811,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(N)c4N,SPXUGEUDVBCBIY-UHFFFAOYSA-N,-4.341,363.11446,-36.52548,625.65367,6.9786,-2808.14516,-0.21203,-0.12341,-2808.18429,-0.20206,-0.11363,3259.497984942,-2503.27916,-0.19023,-0.13446
29629,29812,c1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,SSFXNYNKUFVXQD-UHFFFAOYSA-N,-4.134,343.20503,-39.68161,597.29562,6.74587,-2126.50336,-0.18044,-0.12478,-2126.54021,-0.18807,-0.12735,2944.937257764,-1861.92469,-0.17186,-0.08428
29630,29813,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,STBUHOBUBIATSY-UHFFFAOYSA-N,-4.733,293.08245,-39.53417,523.60122,6.14108,-1786.77035,-0.1722,-0.08243,-1786.81398,-0.18217,-0.09064,2081.449149025,-1616.6096,-0.16354,-0.08315
29631,29814,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,SVDZLIRIBIRPAV-UHFFFAOYSA-N,-0.998,302.70448,-14.70693,538.08166,6.25991,-1957.91171,-0.19199,-0.10205,-1957.92596,-0.19086,-0.10011,2228.798107989,-2314.89422,-0.1859,-0.12817
29632,29815,c1ccc(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,SVJPLKQDSSOGDM-UHFFFAOYSA-N,-4.596,388.99496,-60.38353,665.32503,7.30417,-2503.27823,-0.19015,-0.13444,-2503.33515,-0.19447,-0.13563,3912.628322672,-1861.92834,-0.15905,-0.07159
29633,29816,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,SVSMYDNANQRCFZ-UHFFFAOYSA-N,-4.736,298.40704,-47.64267,531.67265,6.20732,-1861.92469,-0.17186,-0.08428,-1861.97877,-0.18526,-0.09465,2240.747397767,-1957.91898,-0.18429,-0.0974
29634,29817,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,SXOWXPJUCJHRJF-UHFFFAOYSA-N,-2.66,284.2552,-19.79566,508.1896,6.0146,-1616.61001,-0.16353,-0.08313,-1616.62977,-0.17244,-0.09011,1820.392156231,-1937.09062,-0.15709,-0.07129
29635,29818,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,SXWFPQUWAWIATL-UHFFFAOYSA-N,-4.056,365.49783,-49.79825,629.46663,7.00989,-2314.89368,-0.18587,-0.1282,-2314.94083,-0.19025,-0.12611,3436.073221067,-2156.20832,-0.19293,-0.1068
29636,29819,c1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4,SXYMXPUMEYKYFV-UHFFFAOYSA-N,-5.874,296.21967,-42.34265,525.68473,6.15817,-1861.9284,-0.15917,-0.07168,-1861.97667,-0.17228,-0.08561,2270.264599528,-1858.77025,-0.18044,-0.0935
29637,29820,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4,SZIIXNDCQSFVIZ-UHFFFAOYSA-N,-4.442,300.42771,-14.01457,533.1761,6.21965,-1957.919,-0.18445,-0.09751,-1957.93095,-0.18593,-0.09719,2245.781287981,-2314.91746,-0.18897,-0.1315
29638,29821,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,SZPJDJBXFJZSOC-UHFFFAOYSA-N,-2.348,300.05968,-46.61287,531.701,6.20755,-1937.09119,-0.15704,-0.07123,-1937.1431,-0.16845,-0.08168,2419.350133127,-4678.38394,-0.23465,-0.17255
29639,29822,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,SZPLLMFMGWXNQR-UHFFFAOYSA-N,-4.727,312.96462,-13.6483,552.26814,6.37634,-2156.20837,-0.19289,-0.10679,-2156.21962,-0.19016,-0.10259,2555.260402553,-2057.06998,-0.18859,-0.10209
29640,29823,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,SZWOKADYUYASNL-UHFFFAOYSA-N,-2.272,293.27881,-14.44064,522.50623,6.13209,-1858.77024,-0.18045,-0.09351,-1858.78303,-0.18447,-0.09527,2107.301662716,-1782.51711,-0.14721,-0.06969
29641,29824,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,TVNZIBLTRAHBQA-UHFFFAOYSA-N,-4.682,371.42911,-49.03802,643.83036,7.12777,-2314.91691,-0.1889,-0.13154,-2314.96119,-0.19295,-0.13126,3357.865143647,-1937.09127,-0.16005,-0.07738
29642,29825,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,TVPPTNVKLKVORZ-UHFFFAOYSA-N,-6.071,470.60595,-45.60093,807.06847,8.46743,-4678.38387,-0.23468,-0.17257,-4678.43176,-0.21528,-0.15045,6525.922274344,-4054.97482,-0.22992,-0.14756
29643,29826,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,TZYNNLRLBLJUJD-UHFFFAOYSA-N,-4.042,306.15489,-14.66813,542.17431,6.2935,-2057.07004,-0.18847,-0.10198,-2057.08279,-0.18902,-0.10073,2413.634955985,-3431.55967,-0.2089,-0.12745
29644,29827,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,UALSZJZIKVHQKE-UHFFFAOYSA-N,-4.335,310.60852,-37.08063,548.01337,6.34142,-1782.51703,-0.1473,-0.06969,-1782.55879,-0.16497,-0.08254,2251.206494231,-1858.75803,-0.18166,-0.09615
29645,29828,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4,UAOWMXAEESBONB-UHFFFAOYSA-N,-4.473,299.91672,-46.37443,530.93693,6.20128,-1937.0918,-0.16005,-0.07737,-1937.14262,-0.17204,-0.08651,2421.832543512,-1782.51504,-0.14529,-0.0638
29646,29829,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,UBCFETVXHBFYTE-UHFFFAOYSA-N,-5.825,452.21984,-59.25598,761.04903,8.08976,-4054.97508,-0.2299,-0.14755,-4055.03947,-0.21233,-0.13138,5221.151823683,-2503.27404,-0.18784,-0.13006
29647,29830,Fc1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,UCODQVIAZRVYCR-UHFFFAOYSA-N,-5.742,412.0673,-50.13219,707.33617,7.64895,-3431.5599,-0.20889,-0.12743,-3431.61393,-0.19868,-0.11879,4125.954930512,-1759.61397,-0.18662,-0.09806
29648,29831,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,UDEBPELADFJFJU-UHFFFAOYSA-N,-3.541,293.59943,-14.09005,522.63163,6.13312,-1858.75805,-0.18165,-0.09613,-1858.77023,-0.18549,-0.09717,2101.888963896,-2314.90366,-0.18782,-0.13235
29649,29832,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,UFKJTDNDLJQBNN-UHFFFAOYSA-N,-5.973,313.35377,-39.41226,555.15533,6.40003,-1782.51497,-0.14529,-0.06382,-1782.55849,-0.15919,-0.07672,2226.683987993,-3431.55661,-0.20787,-0.12536
29650,29833,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,UFYFDOLLYKWTKH-UHFFFAOYSA-N,-5.936,387.05571,-60.77392,662.36047,7.27984,-2503.27319,-0.18791,-0.13004,-2503.33181,-0.19265,-0.1303,4029.762802836,-1786.77132,-0.16771,-0.08009
29651,29834,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,UJCBLBUHPLEUTA-UHFFFAOYSA-N,-5.981,289.55111,-14.36394,517.72704,6.09287,-1759.61432,-0.18658,-0.09803,-1759.62854,-0.19012,-0.1003,1947.492460962,-1616.6054,-0.17366,-0.08456
29652,29835,c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ULMNHBXUPMTQGW-UHFFFAOYSA-N,-4.047,369.172,-49.85782,639.00207,7.08815,-2314.90304,-0.18774,-0.13232,-2314.94903,-0.19274,-0.13382,3378.771120785,-1937.08673,-0.15958,-0.07318
29653,29836,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,ULNRQCQCAWKBDY-UHFFFAOYSA-N,-4.598,408.431,-49.68637,694.41603,7.54292,-3431.55685,-0.20789,-0.12534,-3431.61119,-0.20102,-0.11901,4240.18843332,-3431.56921,-0.21092,-0.13334
29654,29837,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,UNPGAASUANMQRW-UHFFFAOYSA-N,-2.567,292.28308,-35.17302,520.8979,6.11889,-1786.77131,-0.16772,-0.08009,-1786.81122,-0.17957,-0.09038,2104.314444299,-2691.67447,-0.19548,-0.14401
29655,29838,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(O)c4O,UPEXAKJRRCQIJT-UHFFFAOYSA-N,-3.593,286.37135,-22.4946,513.55056,6.05859,-1616.60554,-0.17365,-0.08454,-1616.62914,-0.18355,-0.09302,1798.007590017,-1216.29861,-0.20493,-0.15002
29656,29839,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,UQHRHZWOGROGHJ-UHFFFAOYSA-N,-4.393,300.86718,-42.85242,532.72142,6.21592,-1937.08681,-0.15958,-0.07317,-1937.13282,-0.17027,-0.08344,2409.562797418,-1271.60985,-0.19497,-0.13721
29657,29840,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)C(=O)O,UQRCYKKBEBQFGG-UHFFFAOYSA-N,-4.942,398.05777,-39.60089,684.5108,7.46163,-3431.56942,-0.21095,-0.13338,-3431.61125,-0.20326,-0.12634,4368.735125459,-1414.57832,-0.21219,-0.15325
29658,29841,c1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,USBHUKRPJTWPGM-UHFFFAOYSA-N,-5.974,413.85788,-69.93229,704.97919,7.62961,-2691.67383,-0.19551,-0.14398,-2691.74019,-0.19734,-0.1425,4464.836768755,-1366.60086,-0.20192,-0.14048
29659,29842,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,USCNZZDUFVVCPB-UHFFFAOYSA-N,-4.31,265.47016,-32.01836,472.37772,5.7207,-1216.29869,-0.20491,-0.15001,-1216.32813,-0.21,-0.15304,2022.176326784,-1315.44456,-0.211,-0.1527
29660,29843,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(C(=O)O)c4C(=O)O,USXABZLOYGFIHU-UHFFFAOYSA-N,-4.805,274.53561,-34.37318,485.85366,5.83129,-1271.60966,-0.19497,-0.13719,-1271.64382,-0.19948,-0.14374,2178.204598284,-1404.6747,-0.21101,-0.15805
29661,29844,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,UTFALNMKTPEVBN-UHFFFAOYSA-N,-6.146,279.92498,-36.02537,495.19959,5.90799,-1414.57842,-0.2122,-0.15319,-1414.61442,-0.21403,-0.15359,2352.366297933,-1593.06077,-0.22692,-0.17359
29662,29845,c1c(F)c(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,UWWUHCOFCIYSNK-UHFFFAOYSA-N,-5.828,277.52435,-44.45237,491.12497,5.87455,-1366.60079,-0.20196,-0.14048,-1366.64685,-0.20637,-0.14571,2355.556650223,-1291.4508,-0.19727,-0.14414
29663,29846,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,UXPLOGFTNFYDPP-UHFFFAOYSA-N,-4.105,272.00812,-31.54878,482.23036,5.80155,-1315.44466,-0.21094,-0.15266,-1315.47437,-0.21426,-0.15421,2177.327365742,-2463.1112,-0.2351,-0.17494
29664,29847,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4,UYBBVOSBHKGPDZ-UHFFFAOYSA-N,-5.317,287.70764,-45.60442,523.92826,6.14376,-1404.67467,-0.21099,-0.15805,-1404.71939,-0.21246,-0.15775,2495.955764157,-1839.70503,-0.22339,-0.17153
29665,29848,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,UYLMTOTXCWEHLS-UHFFFAOYSA-N,-2.279,310.41343,-56.10157,545.06533,6.31723,-1593.06084,-0.22689,-0.1736,-1593.11747,-0.2198,-0.16642,2948.035571501,-1315.44053,-0.205,-0.15166
29666,29849,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,VAAFWXLVNKRLGM-UHFFFAOYSA-N,-5.485,269.48674,-37.1823,477.66504,5.76409,-1291.45085,-0.19729,-0.14412,-1291.48714,-0.2051,-0.14877,2199.231152464,-1326.92165,-0.18127,-0.12937
29667,29850,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,VATMJKPZGTZAJT-UHFFFAOYSA-N,-3.601,348.19858,-43.94969,617.90742,6.91503,-2463.1111,-0.23503,-0.17488,-2463.15671,-0.22344,-0.16606,3856.530023108,-1404.67815,-0.2106,-0.15954
29668,29851,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4,VDOQVOGKEVVNCZ-UHFFFAOYSA-N,-4.308,304.6695,-37.3789,553.58043,6.38711,-1839.70494,-0.22339,-0.17154,-1839.74205,-0.21698,-0.16469,2938.057631515,-1839.69272,-0.2144,-0.15973
29669,29852,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,VGDMJWMLNYMXNG-UHFFFAOYSA-N,-3.939,270.48068,-33.01048,478.74132,5.77292,-1315.44059,-0.205,-0.15166,-1315.47164,-0.20957,-0.15397,2198.062883186,-1271.61254,-0.19098,-0.13991
29670,29853,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,VGNRLPKRIUQUIM-UHFFFAOYSA-N,-4.631,281.00973,-35.30617,494.00215,5.89816,-1326.92175,-0.18131,-0.12933,-1326.95664,-0.18839,-0.13682,2358.534609061,-1291.43615,-0.20118,-0.13481
29671,29854,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,VGPKXJTUMAUVOK-UHFFFAOYSA-N,-3.61,288.84914,-41.85532,522.02398,6.12813,-1404.67798,-0.21047,-0.15952,-1404.71942,-0.21388,-0.1596,2442.003655406,-1217.44739,-0.14647,-0.09879
29672,29855,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,VGRXSGWBFCXAOB-UHFFFAOYSA-N,-2.335,309.95748,-41.32926,548.47039,6.34517,-1839.6929,-0.21427,-0.15972,-1839.73502,-0.21679,-0.15863,2841.291571871,-2464.28683,-0.18866,-0.12985
29673,29856,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,VIQYLMUKCCZDPO-UHFFFAOYSA-N,-1.363,271.87693,-33.97996,480.34608,5.78609,-1271.61235,-0.19096,-0.1399,-1271.64399,-0.19578,-0.14342,2198.951335206,-1840.8575,-0.1696,-0.10273
29674,29857,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,VKKWMDVNQNSPDX-UHFFFAOYSA-N,-4.149,272.62986,-41.13319,482.89742,5.80703,-1291.43612,-0.20121,-0.13482,-1291.47862,-0.20907,-0.14372,2172.541419865,-1328.07101,-0.14294,-0.10213
29675,29858,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VKOYNXOKESSHGG-UHFFFAOYSA-N,-2.357,270.44524,-45.08283,480.5509,5.78777,-1217.44744,-0.14646,-0.09883,-1217.49747,-0.15742,-0.11073,2059.146689082,-1415.74081,-0.15155,-0.10491
29676,29859,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,VLERUFHGLZCTFJ-UHFFFAOYSA-N,-1.204,349.46056,-50.66211,616.94317,6.90711,-2464.28679,-0.18865,-0.12977,-2464.34298,-0.17915,-0.12104,3910.757793689,-1272.75142,-0.14408,-0.09641
29677,29860,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,VMIWEBGWXOTWNS-UHFFFAOYSA-N,-4.378,309.96212,-50.5792,554.20001,6.39219,-1840.85749,-0.16968,-0.10275,-1840.91624,-0.16812,-0.10744,2983.655115961,-1272.74657,-0.13356,-0.09078
29678,29861,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,VNPMNPCVMRXCAI-UHFFFAOYSA-N,-4.176,285.89994,-40.15654,503.16679,5.97337,-1328.07108,-0.14294,-0.10214,-1328.11156,-0.15306,-0.11082,2397.219638663,-1594.27867,-0.17696,-0.13501
29679,29862,Oc1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,VNZRRZORCZFMOS-UHFFFAOYSA-N,-4.404,281.06046,-41.23923,494.44224,5.90177,-1415.74086,-0.15153,-0.10485,-1415.78665,-0.16033,-0.11361,2396.200128084,-1405.87405,-0.17087,-0.11753
29680,29863,c1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,VPCCJZNRZRJKFJ-UHFFFAOYSA-N,-4.496,279.23125,-43.52716,494.0702,5.89872,-1272.75146,-0.14407,-0.0964,-1272.80062,-0.15585,-0.10988,2214.663470541,-1316.60557,-0.15623,-0.1103
29681,29864,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4,VRNXDQKWYHAFRY-UHFFFAOYSA-N,-5.519,277.66296,-40.38134,489.93693,5.8648,-1272.74653,-0.13358,-0.0907,-1272.7955,-0.14766,-0.1047,2235.758743841,-1840.88324,-0.16403,-0.11578
29682,29865,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,VRQBPQCRTOIPGK-UHFFFAOYSA-N,-5.82,307.19717,-41.93069,558.20294,6.42504,-1594.27861,-0.17696,-0.13496,-1594.31963,-0.17767,-0.13116,3005.172836204,-1367.77557,-0.14615,-0.10282
29683,29866,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,VTOXUQUJLCOWLY-UHFFFAOYSA-N,-2.28,289.28185,-40.50985,507.13104,6.00591,-1405.87392,-0.17092,-0.11752,-1405.91462,-0.17132,-0.11832,2494.545574364,-1292.61162,-0.15317,-0.10543
29684,29867,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,VUTDBXJHZPKNQW-UHFFFAOYSA-N,-3.543,273.64615,-37.81006,483.83844,5.81475,-1316.60563,-0.15623,-0.11027,-1316.64551,-0.16201,-0.1152,2237.952079053,-1405.86088,-0.16416,-0.12628
29685,29868,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,VVEOVJICTUXBTL-UHFFFAOYSA-N,-4.421,310.11404,-43.13335,539.3413,6.27025,-1840.8833,-0.164,-0.11577,-1840.92746,-0.16811,-0.11829,2897.086216713,-1292.6175,-0.14839,-0.10444
29686,29869,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,VVGGTFBFRYFJQD-UHFFFAOYSA-N,-2.337,277.58361,-41.31187,488.58746,5.85373,-1367.77554,-0.14615,-0.10281,-1367.81791,-0.15414,-0.11064,2400.902910484,-1316.59961,-0.15053,-0.10205
29687,29870,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,VVHJXNBRIFCJEN-UHFFFAOYSA-N,-4.392,274.13839,-39.45328,485.06763,5.82484,-1292.61165,-0.15318,-0.10541,-1292.6551,-0.15921,-0.11261,2217.902961204,-915.62429,-0.22038,-0.14658
29688,29871,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,VXVGRVUKSMOMCT-UHFFFAOYSA-N,-4.175,287.29601,-41.94695,526.58353,6.16555,-1405.86066,-0.16417,-0.12624,-1405.90511,-0.1702,-0.12781,2544.622474752,-1480.7865,-0.23618,-0.16205
29689,29872,O=C(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4,VYFITSVLTJFPDO-UHFFFAOYSA-N,-4.946,272.80146,-40.23559,482.05155,5.80009,-1292.6175,-0.14843,-0.10443,-1292.65929,-0.15618,-0.11116,2239.578554962,-990.79615,-0.22319,-0.1516
29690,29873,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,VYSGGZFKLNANNT-UHFFFAOYSA-N,-4.429,275.78548,-40.66267,487.52518,5.84501,-1316.59969,-0.15056,-0.10204,-1316.64317,-0.15978,-0.11239,2215.114850655,-1480.79093,-0.23608,-0.16272
29691,29874,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,WABDTYQYNKPWHS-UHFFFAOYSA-N,-4.431,252.78451,-21.09233,455.46669,5.58191,-915.62429,-0.22031,-0.1466,-915.64205,-0.22932,-0.1526,1421.586842547,-1312.22483,-0.23617,-0.15861
29692,29875,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,WCPVVCMJPVKHHN-UHFFFAOYSA-N,-2.557,321.92624,-52.50775,597.04119,6.74378,-1480.78597,-0.23609,-0.16197,-1480.83407,-0.24328,-0.16495,2689.487970476,-1136.86324,-0.16328,-0.11608
29693,29876,c1cc(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,WCUNQDBQEHKFCH-UHFFFAOYSA-N,-4.483,255.42071,-23.33027,458.72867,5.60868,-990.79589,-0.22314,-0.15151,-990.81609,-0.22776,-0.15527,1568.63448199,-1669.17052,-0.23892,-0.16541
29694,29877,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WDSFOUWRAKASLK-UHFFFAOYSA-N,-3.598,321.83224,-52.18628,581.36045,6.61509,-1480.79052,-0.23584,-0.16259,-1480.83911,-0.24229,-0.16547,2670.751041204,-1857.55433,-0.24117,-0.16707
29695,29878,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WFMAFLWJFJNJOR-UHFFFAOYSA-N,-1.521,277.74602,-21.80489,494.5905,5.90299,-1312.2249,-0.23624,-0.15866,-1312.2429,-0.23818,-0.15769,1987.19577519,-3409.26849,-0.26614,-0.19011
29696,29879,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4,WGKDGVIVHLCJJU-UHFFFAOYSA-N,-4.393,279.68344,-36.91711,491.31852,5.87614,-1136.86282,-0.16328,-0.11604,-1136.89757,-0.17153,-0.12542,2037.506800819,-3409.25473,-0.26292,-0.17775
29697,29880,c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,WHVLTWJCIAPIEF-UHFFFAOYSA-N,-4.616,345.84198,-63.35437,628.7759,7.00422,-1669.17005,-0.23893,-0.16543,-1669.22887,-0.24561,-0.16861,3202.028281876,-1669.17814,-0.23943,-0.16754
29698,29881,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WIOLWDWBPPCSCG-UHFFFAOYSA-N,-1.476,365.67373,-73.50975,666.78103,7.31612,-1857.55376,-0.24116,-0.16704,-1857.62297,-0.24902,-0.17035,3754.948627893,-1213.07533,-0.22778,-0.15414
29699,29882,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(O)c4O,WJOWZLHJDSICCU-UHFFFAOYSA-N,-3.83,399.13066,-41.07403,715.48013,7.71578,-3409.26819,-0.26629,-0.19025,-3409.30751,-0.25605,-0.1781,5142.39018172,-1065.96772,-0.22215,-0.15593
29700,29883,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)ccc4C(=O)O,WKMPIKGQRSSHKT-UHFFFAOYSA-N,-4.431,398.07757,-40.2273,680.50296,7.42873,-3409.25417,-0.26295,-0.1777,-3409.29253,-0.25999,-0.17093,5260.690760758,-2162.45332,-0.25114,-0.18224
29701,29884,O=C(O)c1c(C(=O)O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(C(=O)O)cc4C(=O)O,WKOZGSGOROMCIH-UHFFFAOYSA-N,-4.684,345.81037,-61.83385,622.90475,6.95604,-1669.17772,-0.23937,-0.16753,-1669.23537,-0.24424,-0.17007,3141.084880622,-1026.2482,-0.19181,-0.13141
29702,29885,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,WLFMIYIZNQPPCG-UHFFFAOYSA-N,-6.146,271.40585,-22.71565,485.41454,5.82769,-1213.0752,-0.22764,-0.15413,-1213.09459,-0.23242,-0.15534,1847.040697062,-1216.28448,-0.21543,-0.14543
29703,29886,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,WMKBGVSTEKKZJC-UHFFFAOYSA-N,-5.973,258.06672,-25.32068,462.18532,5.63705,-1065.9675,-0.22214,-0.15588,-1065.98973,-0.2249,-0.15791,1726.476763667,-1216.26764,-0.2045,-0.13991
29704,29887,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,WNJQZHCQYUGKHV-UHFFFAOYSA-N,-4.522,338.63238,-39.72481,623.58806,6.96165,-2162.45329,-0.25119,-0.18228,-2162.49152,-0.24449,-0.17304,2984.308819299,-1669.16775,-0.23997,-0.16437
29705,29888,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(N)c4N,WNRVQROKIJFODB-UHFFFAOYSA-N,-4.337,266.81322,-30.39976,475.01497,5.74234,-1026.24789,-0.19184,-0.13134,-1026.27532,-0.19623,-0.13958,1719.568883954,-1065.9585,-0.21447,-0.14951
29706,29889,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)cc4,WPWGOEVMKPDLPZ-UHFFFAOYSA-N,-4.357,269.24855,-38.70445,480.53891,5.78767,-1216.28451,-0.21545,-0.14546,-1216.32344,-0.21909,-0.14905,2022.983012473,-2785.84451,-0.25393,-0.18062
29707,29890,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,WRYCQKJQSVKICZ-UHFFFAOYSA-N,-3.598,269.86759,-39.07588,480.009,5.78332,-1216.26759,-0.20454,-0.13988,-1216.30752,-0.21048,-0.14662,2008.773811575,-2785.86145,-0.2624,-0.18689
29708,29891,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,WRYPGBXUUAHJNH-UHFFFAOYSA-N,-3.52,342.37451,-62.62915,649.82417,7.17696,-1669.1672,-0.23986,-0.16433,-1669.22509,-0.24621,-0.16805,3216.257280822,-1081.55823,-0.16859,-0.1187
29709,29892,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,WSIQMNIJCYSOEC-UHFFFAOYSA-N,-4.391,260.24202,-27.65227,466.35569,5.67127,-1065.95845,-0.21442,-0.14943,-1065.98347,-0.21808,-0.15281,1704.594265176,-1104.02102,-0.22697,-0.15558
29710,29893,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,WSUWQFWOMUQUQD-UHFFFAOYSA-N,-4.056,362.37247,-35.4798,632.0546,7.03113,-2785.84439,-0.25388,-0.18057,-2785.87712,-0.24823,-0.17317,4111.856647308,-1291.44979,-0.21311,-0.14765
29711,29894,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,WSWQZBHKXCKVCK-UHFFFAOYSA-N,-4.499,367.7763,-37.99262,632.94343,7.03842,-2785.86142,-0.26241,-0.18689,-2785.89735,-0.25805,-0.17592,4088.931954199,-4032.65309,-0.27181,-0.20234
29712,29895,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,WTDUHLXZCOUPBW-UHFFFAOYSA-N,-1.449,273.82043,-34.58917,484.07208,5.81667,-1081.55818,-0.16862,-0.11869,-1081.5914,-0.17703,-0.12851,1866.882837795,-990.7955,-0.22179,-0.15105
29713,29896,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4,WUJJBIRPMOKOAY-UHFFFAOYSA-N,-5.852,278.88727,-30.80604,496.97511,5.92256,-1104.02086,-0.22689,-0.15558,-1104.04757,-0.23325,-0.15915,1762.627637154,-1065.96495,-0.21889,-0.14792
29714,29897,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,WUJPXTDBAZYFJY-UHFFFAOYSA-N,-4.305,273.23661,-38.82901,486.18472,5.83401,-1291.44979,-0.21309,-0.14762,-1291.48784,-0.21493,-0.15076,2180.144507676,-1213.0755,-0.22617,-0.155
29715,29898,Fc1ccc(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4F,WUKOFXFFLDDLGE-UHFFFAOYSA-N,-6.078,429.47831,-47.937,734.87408,7.87495,-4032.65289,-0.27181,-0.20232,-4032.7002,-0.26787,-0.18742,6475.601227534,-2785.84662,-0.25429,-0.17612
29716,29899,c1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,WUNRFMLUWATWLJ-UHFFFAOYSA-N,-4.494,255.42638,-23.30602,458.99185,5.61084,-990.79523,-0.22182,-0.15107,-990.81518,-0.22809,-0.15537,1574.505141514,-1026.2438,-0.19339,-0.13178
29717,29900,Fc1c(F)cc(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,WXADOQOIOTUKBL-UHFFFAOYSA-N,-5.742,258.14825,-25.73301,462.09849,5.63634,-1065.96475,-0.2189,-0.14796,-1065.98747,-0.22705,-0.15269,1718.251153531,-1136.86151,-0.16622,-0.11745
29718,29901,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,WXFWIJOCTYYPLB-UHFFFAOYSA-N,-5.986,271.11271,-23.26384,508.8763,6.02023,-1213.07532,-0.2261,-0.15499,-1213.09539,-0.23446,-0.1565,1846.899447659,-1081.54553,-0.18733,-0.12912
29719,29902,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,WXVTVWHEKMGEMC-UHFFFAOYSA-N,-3.454,367.10568,-43.22373,655.61051,7.22445,-2785.8466,-0.25432,-0.17619,-2785.88889,-0.24904,-0.1689,4054.333708011,-1192.16265,-0.17648,-0.11625
29720,29903,Nc1ccc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4N,WXWVNFHAMGJQLB-UHFFFAOYSA-N,-3.812,269.72113,-33.39908,481.07509,5.79207,-1026.24351,-0.19337,-0.1318,-1026.27567,-0.19826,-0.14266,1693.716637791,-1480.78743,-0.23692,-0.16256
29721,29904,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,XCCBUBRKLCNKCE-UHFFFAOYSA-N,-2.26,282.50977,-40.17187,497.79654,5.9293,-1136.86111,-0.16626,-0.1174,-1136.90055,-0.17444,-0.12776,2016.480369203,-1014.77082,-0.22075,-0.14888
29722,29905,Nc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,XCWNKQZFBURQOS-UHFFFAOYSA-N,-4.421,277.43744,-37.58518,492.05716,5.8822,-1081.54541,-0.18738,-0.12909,-1081.58306,-0.18959,-0.13942,1837.447156737,-1113.93102,-0.22988,-0.15493
29723,29906,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4O,XDWVEQNAEKDQKY-UHFFFAOYSA-N,-4.017,290.39417,-43.30043,508.7353,6.01907,-1192.16251,-0.17647,-0.11626,-1192.20692,-0.18333,-0.12778,2166.214797532,-2785.85785,-0.26638,-0.19188
29724,29907,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,XEKGKLZWDGRETJ-UHFFFAOYSA-N,-1.204,322.38258,-51.80935,592.18906,6.70396,-1480.78701,-0.23685,-0.1625,-1480.83495,-0.24285,-0.16563,2680.926516258,-4032.63896,-0.27226,-0.20253
29725,29908,Oc1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,XHDWIQKODHYSIF-UHFFFAOYSA-N,-4.439,258.37058,-22.05855,472.6739,5.72313,-1014.77078,-0.22084,-0.14892,-1014.78985,-0.23025,-0.15407,1569.37161569,-1216.28617,-0.21247,-0.14288
29726,29909,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,XHLAWERNHZNJHX-UHFFFAOYSA-N,-4.01,266.14083,-21.06951,477.35107,5.76151,-1113.93084,-0.22995,-0.15493,-1113.94782,-0.23399,-0.15629,1675.295466815,-1312.2212,-0.22887,-0.15586
29727,29910,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,XHWDMHIIZBUOSX-UHFFFAOYSA-N,-6.153,362.64206,-38.43663,642.18698,7.11428,-2785.85784,-0.2665,-0.19182,-2785.89425,-0.25479,-0.17853,4150.427341105,-1216.29861,-0.20494,-0.15003
29728,29911,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,XJIANOAPACMWTF-UHFFFAOYSA-N,-4.3,428.75956,-43.87917,700.01545,7.58887,-4032.63875,-0.27225,-0.20253,-4032.68165,-0.26501,-0.19063,6645.775198545,-1216.30104,-0.20952,-0.15436
29729,29912,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)cc(c4)N,XJSVATDNRUMERY-UHFFFAOYSA-N,-4.419,268.17274,-34.86388,477.22635,5.76049,-1216.28619,-0.21238,-0.14293,-1216.31972,-0.21672,-0.14934,2004.449951353,-4032.65539,-0.28488,-0.20267
29730,29913,c1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,XJXNMVKZYBBWPA-UHFFFAOYSA-N,-5.965,276.94908,-22.97649,510.09086,6.0302,-1312.22126,-0.22892,-0.15588,-1312.24118,-0.2357,-0.15623,2009.705726932,-1213.07153,-0.22965,-0.15683
29731,29914,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,XKZWUFRGHAPOHD-UHFFFAOYSA-N,-1.01,265.44353,-31.99644,472.34903,5.72046,-1216.29867,-0.2049,-0.14998,-1216.3281,-0.21002,-0.15306,2022.276640435,-2785.85742,-0.26102,-0.18723
29732,29915,Nc1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)ccc4,XMDHBYOISFTXSI-UHFFFAOYSA-N,-4.136,265.57274,-31.39861,472.56718,5.72225,-1216.30103,-0.20951,-0.15436,-1216.3301,-0.21087,-0.15486,2030.086731511,-1141.11314,-0.21272,-0.14457
29733,29916,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(N)c4N,XMGVHVDYBHLHAO-UHFFFAOYSA-N,-3.591,432.13425,-46.91374,756.44425,8.05197,-4032.65534,-0.28487,-0.20262,-4032.70102,-0.27448,-0.18654,6551.451115377,-1141.12372,-0.21636,-0.14537
29734,29917,c1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,XMZFPBGAURKSLD-UHFFFAOYSA-N,-4.565,271.42418,-21.86252,502.41226,5.96718,-1213.07139,-0.22966,-0.15685,-1213.08919,-0.235,-0.15755,1836.316697635,-1113.93405,-0.22938,-0.15304
29735,29918,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XNWGUUVSTCZDGC-UHFFFAOYSA-N,-2.337,366.80192,-36.18016,664.16994,7.29469,-2785.85735,-0.26104,-0.18725,-2785.8911,-0.25662,-0.17706,4126.370656405,-1480.78902,-0.23522,-0.16235
29736,29919,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,XPZGZOZIAANYER-UHFFFAOYSA-N,-2.607,266.37036,-37.11947,477.12119,5.75962,-1141.11303,-0.21271,-0.14461,-1141.14973,-0.21862,-0.14986,1861.602094538,-1192.16849,-0.16297,-0.111
29737,29920,c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,XQRJLHJDMXSOFU-UHFFFAOYSA-N,-3.771,263.73326,-33.77401,471.22122,5.7112,-1141.12365,-0.21635,-0.14542,-1141.15624,-0.22208,-0.15187,1853.732555757,-1213.08394,-0.23457,-0.15666
29738,29921,c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,XRALINDRUMCBEO-UHFFFAOYSA-N,-4.026,266.34812,-21.7586,478.81321,5.77351,-1113.93388,-0.22921,-0.15301,-1113.952,-0.23365,-0.15504,1689.379967455,-1065.95429,-0.21807,-0.14672
29739,29922,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XRUKXZUUHPQWRV-UHFFFAOYSA-N,-2.362,322.59949,-52.41263,582.42077,6.62379,-1480.78858,-0.23519,-0.16235,-1480.83706,-0.2405,-0.1655,2682.480985556,-1141.13181,-0.20876,-0.15146
29740,29923,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4N,XSVPGCKZWVGUBU-UHFFFAOYSA-N,-4.113,288.3484,-41.55887,504.71049,5.98604,-1192.16837,-0.16306,-0.11102,-1192.20978,-0.17285,-0.12208,2185.084778443,-3409.25507,-0.26916,-0.19353
29741,29924,c1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,XUPUURHUUWBRRG-UHFFFAOYSA-N,-4.179,272.73097,-21.58928,488.76815,5.85521,-1213.08378,-0.23454,-0.15664,-1213.10137,-0.23675,-0.15664,1826.250002912,-1026.24861,-0.17646,-0.12792
29742,29925,c1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,XUQOOIMNKGNSJA-UHFFFAOYSA-N,-3.592,261.04841,-32.62731,468.04184,5.68511,-1065.95402,-0.21809,-0.14669,-1065.98503,-0.22505,-0.15266,1701.28378317,-2785.87862,-0.26083,-0.18969
29743,29926,c1c(N)cc(N)c(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,XWHBLPQKJKJBPV-UHFFFAOYSA-N,-3.547,262.58405,-29.5223,469.15778,5.69427,-1141.13173,-0.20872,-0.15146,-1141.15866,-0.21235,-0.15335,1862.768766892,-1366.60086,-0.20193,-0.14049
29744,29927,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,XWPHAFKUZFDYQC-UHFFFAOYSA-N,-1.474,403.26847,-49.41412,741.39401,7.92845,-3409.25475,-0.26919,-0.19349,-3409.30304,-0.2576,-0.18123,5209.759960515,-1312.21519,-0.22996,-0.15512
29745,29928,O=C(O)c(c1)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,XXCFGNBQBRQDAZ-UHFFFAOYSA-N,-4.79,266.58815,-30.87241,474.35977,5.73696,-1026.24831,-0.17647,-0.12791,-1026.27718,-0.18086,-0.13437,1712.299087492,-1216.29921,-0.20941,-0.15511
29746,29929,c1c(O)ccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,XXDDRUSINXMYEA-UHFFFAOYSA-N,-4.599,370.97373,-37.57079,653.27548,7.20528,-2785.87866,-0.26082,-0.18968,-2785.91474,-0.25019,-0.1772,3928.829485688,-1312.22082,-0.22993,-0.15681
29747,29930,c1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,XXUJENBWQHPCRE-UHFFFAOYSA-N,-4.503,277.53209,-44.64987,491.12049,5.87451,-1366.60081,-0.20198,-0.14048,-1366.6471,-0.20641,-0.14572,2355.539394568,-1213.06978,-0.22777,-0.15443
29748,29931,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,XYZXOBWBIQTVCK-UHFFFAOYSA-N,-5.992,276.70872,-23.19281,514.86785,6.0694,-1312.21521,-0.22997,-0.15513,-1312.23524,-0.23468,-0.15595,2015.445204968,-1026.24763,-0.19151,-0.12922
29749,29932,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,YADQRMQSYXYTKJ-UHFFFAOYSA-N,-3.687,265.71634,-31.92544,472.46539,5.72141,-1216.29925,-0.20938,-0.15511,-1216.32911,-0.21087,-0.15546,2029.302493272,-970.93663,-0.20173,-0.13898
29750,29933,c1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(O)c(c4)O,YAGRHYOUPQFBBZ-UHFFFAOYSA-N,-4.312,277.11498,-23.6748,509.83578,6.02811,-1312.22091,-0.22975,-0.15675,-1312.24134,-0.23394,-0.15691,2002.836779426,-2162.45669,-0.25644,-0.18227
29751,29934,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cccc4O,YALMZJMMSLCIEH-UHFFFAOYSA-N,-4.525,270.67526,-23.43156,495.11943,5.90733,-1213.06959,-0.22768,-0.15439,-1213.08993,-0.23467,-0.15634,1853.882288723,-2162.44185,-0.25477,-0.1865
29752,29935,c1c(N)c(N)cc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(c4)N,YALWWVPOVJYIKC-UHFFFAOYSA-N,-3.609,266.94287,-30.38187,474.61421,5.73905,-1026.24752,-0.19153,-0.12926,-1026.2751,-0.19676,-0.13972,1715.430637126,-3409.27089,-0.27426,-0.19932
29753,29936,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,YDIDFPBNQMCAMS-UHFFFAOYSA-N,-2.497,259.79678,-26.00336,464.84935,5.65891,-970.93662,-0.20167,-0.13914,-970.95954,-0.20292,-0.14641,1565.313491884,-2785.86932,-0.26826,-0.19356
29754,29937,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,YDUYKBVCABIUPN-UHFFFAOYSA-N,-2.273,331.09824,-35.91283,599.65729,6.76525,-2162.45663,-0.25641,-0.18225,-2162.4913,-0.24792,-0.172,3058.891828355,-3409.26254,-0.27512,-0.2002
29755,29938,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,YGEAHBHXVLSKJR-UHFFFAOYSA-N,-4.025,326.84698,-33.36752,582.38789,6.62353,-2162.44175,-0.25475,-0.18657,-2162.47322,-0.24598,-0.17514,3061.247039347,-1136.85592,-0.18271,-0.11863
29756,29939,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,YGLPFBUKBXZZIX-UHFFFAOYSA-N,-4.652,406.00598,-42.66406,701.8387,7.60383,-3409.27061,-0.27413,-0.1992,-3409.31254,-0.26432,-0.18443,5171.476500524,-970.93593,-0.2019,-0.13832
29757,29940,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,YHPHZGGMBYPXII-UHFFFAOYSA-N,-4.368,376.40126,-46.03713,687.28287,7.48438,-2785.86921,-0.26816,-0.19351,-2785.91474,-0.25944,-0.1794,3957.07192835,-1136.86169,-0.16736,-0.11826
29758,29941,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)c(N)c4N,YILFQDBKCUFQAJ-UHFFFAOYSA-N,-3.997,398.12014,-43.76781,682.41465,7.44442,-3409.26224,-0.27508,-0.2002,-3409.3063,-0.26386,-0.18374,5157.41494953,-1216.2914,-0.21241,-0.14898
29759,29942,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4S(=O)(=O)O,YJJNKHJEPNXHDF-UHFFFAOYSA-N,-3.747,284.3751,-42.6367,501.72459,5.96154,-1136.85556,-0.18269,-0.11859,-1136.8984,-0.19207,-0.13102,1998.311552161,-1312.2159,-0.22914,-0.15608
29760,29943,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,YKRKSGFWRJWXRM-UHFFFAOYSA-N,-4.491,259.792,-25.6559,465.23056,5.66204,-970.93592,-0.20184,-0.13825,-970.95891,-0.2048,-0.14515,1571.549081547,-1014.77333,-0.22183,-0.14896
29761,29944,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4,YLOMXXWAZNAOIR-UHFFFAOYSA-N,-3.708,282.59227,-39.79308,506.73941,6.00269,-1136.86134,-0.16742,-0.11818,-1136.90112,-0.17577,-0.12839,2016.583876408,-990.78298,-0.21837,-0.14223
29762,29945,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,YMCVVCLQMDCCNJ-UHFFFAOYSA-N,-4.331,267.90629,-33.58643,477.67024,5.76413,-1216.29138,-0.21242,-0.14897,-1216.32343,-0.21417,-0.15112,2032.223127865,-1081.55658,-0.16792,-0.12158
29763,29946,Oc1c(O)c(O)cc(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,YMRJBRZVQLPGBA-UHFFFAOYSA-N,-4.344,276.52981,-24.13385,491.70203,5.87929,-1312.2159,-0.22914,-0.1561,-1312.23716,-0.23616,-0.15693,2012.994525871,-1026.24391,-0.19226,-0.13108
29764,29947,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(F)c4,YORZPJCIKLTVQK-UHFFFAOYSA-N,-5.93,258.32197,-22.22262,463.65425,5.6491,-1014.7733,-0.22187,-0.14899,-1014.79256,-0.23035,-0.15366,1559.219342547,-1136.86123,-0.17778,-0.11996
29765,29948,c1cc(F)c(F)c(c12)sc(c2O)-c(c3O)sc(c34)c(F)ccc4F,YPKUIEBLBZRTNQ-UHFFFAOYSA-N,-6.077,258.39872,-30.47052,464.79509,5.65847,-990.78277,-0.21849,-0.14226,-990.81169,-0.22902,-0.14973,1544.437298544,-1213.07751,-0.23016,-0.15727
29766,29949,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)c(O)cc4,YPRAMAXDHDIJEU-UHFFFAOYSA-N,-4.244,273.77628,-35.11586,484.33988,5.81887,-1081.55652,-0.16795,-0.12154,-1081.58924,-0.17458,-0.13002,1872.351090861,-2162.45306,-0.25267,-0.1821
29767,29950,Oc1ccc(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(O)c4O,YQHUKRAIOFENJB-UHFFFAOYSA-N,-4.49,265.517,-27.99344,471.76651,5.71568,-1026.24366,-0.19228,-0.13106,-1026.26981,-0.19635,-0.13832,1728.503491474,-1213.06718,-0.22508,-0.15269
29768,29951,Fc1c(F)ccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,YRFOHKPHIVDRPK-UHFFFAOYSA-N,-6.148,282.56979,-39.52846,498.28761,5.93333,-1136.86086,-0.17778,-0.11993,-1136.89988,-0.18673,-0.13177,2016.598463144,-2162.45474,-0.25251,-0.18354
29769,29952,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)O,YSDKBVIQELPSOU-UHFFFAOYSA-N,-4.429,271.62176,-21.94116,484.76348,5.82234,-1213.07725,-0.2301,-0.15724,-1213.0955,-0.2345,-0.15776,1831.514376691,-1113.92311,-0.22623,-0.15291
29770,29953,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)S(=O)(=O)O,YUQDVMCVDROHPB-UHFFFAOYSA-N,-3.735,338.70161,-39.88864,623.07962,6.95747,-2162.453,-0.25267,-0.18206,-2162.49176,-0.24515,-0.17272,2994.068883196,-1291.45082,-0.19726,-0.14423
29771,29954,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,YUQLQLDRNYUIMB-UHFFFAOYSA-N,-4.734,270.22783,-24.72958,480.99589,5.79142,-1213.06706,-0.22508,-0.15268,-1213.08944,-0.2336,-0.15542,1867.986578515,-1104.01081,-0.22807,-0.15178
29772,29955,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,YVVUETJUYYKYOP-UHFFFAOYSA-N,-4.402,339.01034,-39.29907,611.12406,6.85936,-2162.45468,-0.25239,-0.18358,-2162.49221,-0.24604,-0.17417,2995.417297709,-1141.11428,-0.21187,-0.14215
29773,29956,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4,YXQGYVXZRQPXCH-UHFFFAOYSA-N,-5.965,264.72001,-22.12105,473.52913,5.73014,-1113.92289,-0.22621,-0.15291,-1113.94164,-0.23199,-0.15546,1691.534412331,-1113.92278,-0.2259,-0.15222
29774,29957,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,YXXYOSNOIUJVKN-UHFFFAOYSA-N,-4.043,269.4785,-37.24037,477.54164,5.76307,-1291.45086,-0.19726,-0.14421,-1291.48723,-0.20511,-0.14891,2199.340049796,-1857.55615,-0.24165,-0.16934
29775,29958,c1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)cc(c4)O,YYZAONKIMVMOHD-UHFFFAOYSA-N,-4.391,276.22114,-32.70234,507.29987,6.00729,-1104.01062,-0.22801,-0.1518,-1104.03951,-0.23581,-0.15613,1816.336698418,-1136.85333,-0.17835,-0.12302
29776,29959,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cccc4N,YZAMMPDDTGEJDF-UHFFFAOYSA-N,-4.498,266.29046,-37.17552,476.58821,5.75525,-1141.11416,-0.21182,-0.14209,-1141.15111,-0.2187,-0.14798,1862.103969834,-1081.55746,-0.18747,-0.11681
29777,29960,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZDLPXELHEQNSRM-UHFFFAOYSA-N,-4.513,264.9926,-22.57453,486.70041,5.83824,-1113.92267,-0.22592,-0.1522,-1113.94175,-0.23334,-0.155,1697.18527823,-1480.79094,-0.23911,-0.17061
29778,29961,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,ZDRDPRFQTYKVNU-UHFFFAOYSA-N,-4.332,365.89698,-73.14635,661.5561,7.27324,-1857.5557,-0.24168,-0.16932,-1857.62454,-0.24639,-0.17184,3726.125291635,-970.93249,-0.20741,-0.13545
29779,29962,c1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)cc4F,ZDYGANZMEKFIDM-UHFFFAOYSA-N,-6.044,282.93088,-41.15157,498.71239,5.93682,-1136.85293,-0.17834,-0.12296,-1136.89424,-0.18497,-0.13224,2002.084494057,-3409.25371,-0.27062,-0.19272
29780,29963,Oc1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,ZFKUCYKDYYKEEY-UHFFFAOYSA-N,-4.278,276.80474,-38.77106,491.06479,5.87406,-1081.55745,-0.18749,-0.1168,-1081.5956,-0.19717,-0.12958,1845.335694052,-1857.55762,-0.24458,-0.1692
29781,29964,c1c(F)c(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)c(F)c(F)c4F,ZGCQAQQRUYFAPU-UHFFFAOYSA-N,-5.935,323.54956,-51.09401,591.55599,6.69877,-1480.79058,-0.23911,-0.17053,-1480.8374,-0.2418,-0.16978,2631.889133359,-1081.54897,-0.18927,-0.12098
29782,29965,Fc1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)cc4F,ZGXDOYMCGZOOLZ-UHFFFAOYSA-N,-5.878,262.76629,-29.82377,471.93507,5.71706,-970.93247,-0.20735,-0.13547,-970.96145,-0.20623,-0.14499,1543.866766073,-2785.86309,-0.27696,-0.20227
29783,29966,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)cc(c4)C(=O)O,ZHMQSMVCWZMRBC-UHFFFAOYSA-N,-4.539,397.57455,-43.39213,695.64924,7.55304,-3409.25332,-0.27067,-0.19274,-3409.29515,-0.26636,-0.17899,5324.424078289,-2162.45809,-0.25823,-0.18172
29784,29967,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ZKFLRGYESPRQQP-UHFFFAOYSA-N,-1.474,365.62007,-71.75735,706.69911,7.64372,-1857.55708,-0.24463,-0.16933,-1857.62427,-0.25044,-0.17211,3716.783940891,-1081.5523,-0.18344,-0.12602
29785,29968,Fc1cc(F)cc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4F,ZKLBZQKNNMEEKF-UHFFFAOYSA-N,-6.026,278.7225,-40.75385,495.23517,5.90828,-1081.54893,-0.18925,-0.12091,-1081.58971,-0.19308,-0.13457,1829.259942168,-1014.78106,-0.22484,-0.1513
29786,29969,Nc1c(N)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(N)c(N)cc4,ZLEIPKZIRRCCBX-UHFFFAOYSA-N,-4.139,367.29087,-42.81694,637.40226,7.07502,-2785.86301,-0.27698,-0.20222,-2785.90535,-0.26527,-0.18477,4132.151372843,-990.7965,-0.22222,-0.15152
29787,29970,Oc1c(O)cc(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4O,ZLJOGYGJIICXRC-UHFFFAOYSA-N,-4.142,329.40372,-35.57794,602.99819,6.79267,-2162.45799,-0.25833,-0.18173,-2162.49191,-0.25358,-0.17159,3067.279574762,-1065.95538,-0.22109,-0.14864
29788,29971,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZMMPSRJVYNGPBZ-UHFFFAOYSA-N,-2.369,459.28066,-49.79485,708.78968,7.66088,-4656.0272,-0.26877,-0.20219,-4656.07597,-0.26879,-0.18761,8005.761191072,-1216.28777,-0.19769,-0.14391
29789,29972,O=S(=O)(O)c(c1)ccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZMRCSMYIYYDCFI-UHFFFAOYSA-N,-2.668,275.58225,-35.7007,488.46698,5.85274,-1081.55218,-0.18341,-0.12605,-1081.58686,-0.18799,-0.13571,1856.486996066,-3409.26706,-0.2848,-0.20479
29790,29973,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)cc(F)c(F)c4F,ZOUZUQRBVDCPLG-UHFFFAOYSA-N,-6.016,259.7028,-21.34514,467.09554,5.67735,-1014.78108,-0.22478,-0.15129,-1014.79872,-0.2311,-0.15475,1541.992502204,-1136.86413,-0.16782,-0.11238
29791,29974,Nc1cc(N)cc(c12)sc(c2O)-c(c3O)sc(c34)cc(N)c(c4)N,ZPKYVSUDYASVRB-UHFFFAOYSA-N,-4.075,255.3929,-23.45488,459.00722,5.61097,-990.79632,-0.2222,-0.15157,-990.81645,-0.22833,-0.15507,1565.276086827,-1213.08102,-0.22639,-0.1558
29792,29975,O=C(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ZQJUMUCBLYELJN-UHFFFAOYSA-N,-3.91,261.02553,-31.70582,468.13519,5.68588,-1065.95533,-0.22103,-0.14859,-1065.98559,-0.22553,-0.15369,1697.642551519,-1065.95158,-0.21572,-0.13788
29793,29976,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(F)cc(F)c4,ZQNWOBIKLLNQLA-UHFFFAOYSA-N,-5.571,264.7341,-33.36619,470.58468,5.70598,-1216.28779,-0.19769,-0.14386,-1216.3202,-0.20723,-0.14973,2048.819127011,-1081.55457,-0.18518,-0.12423
29794,29977,O=C(O)c1cc(C(=O)O)cc(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(cc4)C(=O)O,ZTUSKUKSOHXTRP-UHFFFAOYSA-N,-4.595,400.22443,-43.65647,670.68734,7.34818,-3409.26673,-0.2847,-0.20489,-3409.30869,-0.26713,-0.18699,5306.178740182,-1141.12623,-0.2162,-0.15302
29795,29978,c1ccc(S(=O)(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,ZUYWSACKNXSXDV-UHFFFAOYSA-N,-2.568,282.46209,-40.71904,497.38254,5.9259,-1136.8638,-0.16782,-0.11237,-1136.90425,-0.17822,-0.12372,2010.68236019,-1480.79097,-0.23613,-0.16472
29796,29979,c1cc(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)c(O)ccc4,ZXJQWKIJHUFGIQ-UHFFFAOYSA-N,-4.444,271.92146,-22.52248,486.28948,5.83487,-1213.08087,-0.22646,-0.15581,-1213.09993,-0.2311,-0.15654,1841.223849015,-1312.22113,-0.23098,-0.15599
29797,29980,c1cccc(c12)sc(c2O)-c(c3O)sc(c34)ccc(c4)N,ZYACRYKCYCKTSM-UHFFFAOYSA-N,-4.452,261.13301,-32.71525,467.96788,5.6845,-1065.95134,-0.21574,-0.13786,-1065.98286,-0.22729,-0.14675,1696.135256692,-1213.0694,-0.2268,-0.15434
29798,29981,Oc1c(O)c(O)c(O)c(c12)sc(c2O)-c(c3O)sc(c34)cc(O)cc4,ZZDYBIFNDRXFMX-UHFFFAOYSA-N,-4.333,276.70181,-37.74356,490.86456,5.87241,-1081.55452,-0.1852,-0.12426,-1081.59112,-0.19308,-0.13565,1852.320352558,-1141.12737,-0.21143,-0.14401
29799,29982,O=S(=O)(O)c1cccc(c12)sc(c2O)-c(c3O)sc(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,ZZMOVGMGWOIGNN-UHFFFAOYSA-N,-2.626,263.38372,-30.6061,469.90043,5.70036,-1141.12613,-0.21616,-0.15299,-1141.1545,-0.21758,-0.15471,1863.124464969,-4032.64828,-0.2754,-0.20372
29800,29983,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)sc(c2O)-c(c3O)sc(c34)c(C(=O)O)c(C(=O)O)c(c4)C(=O)O,ZZNOFJXRSSHRTO-UHFFFAOYSA-N,-3.571,326.05511,-53.02874,584.98814,6.64486,-1480.79041,-0.23612,-0.16467,-1480.83862,-0.24067,-0.16663,2669.306109679,-1065.96521,-0.222,-0.15438
29801,29984,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,CXORMDKZEUMQHX-UHFFFAOYSA-N,-2.849,277.04891,-23.69655,511.5823,6.04244,-1312.22122,-0.23101,-0.15597,-1312.24166,-0.23545,-0.15632,2003.877936489,-1136.85616,-0.1795,-0.12272
29802,29985,Oc1c(O)c(N)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,DGBOPGPGDWBYBZ-UHFFFAOYSA-N,-2.738,270.70722,-23.42782,506.30453,5.99913,-1213.06921,-0.22676,-0.15437,-1213.08951,-0.23377,-0.15626,1851.417247319,-1312.22335,-0.23391,-0.15794
29803,29986,Oc1c(O)c(F)c(O)c(c12)C(=O)c3c(C2=O)c(F)c(O)c(c3C)C(=O)O,DONQNYOZJRACHM-UHFFFAOYSA-N,-3.273,262.93219,-29.90139,469.20774,5.69468,-1141.12736,-0.21136,-0.14402,-1141.155,-0.21721,-0.14957,1860.807106312,-2785.8613,-0.26586,-0.19841
29804,29987,Oc1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,DUEZWNWJUVGBFH-UHFFFAOYSA-N,-2.572,439.22633,-45.27437,692.54688,7.52758,-4032.64809,-0.27544,-0.20375,-4032.69264,-0.26714,-0.1911,6500.604175527,-1141.12784,-0.21637,-0.15214
29805,29988,Oc1c(O)c(F)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,DUXFSDOWRLWAJL-UHFFFAOYSA-N,-3.304,258.41376,-25.79928,462.88308,5.64277,-1065.96497,-0.22202,-0.15438,-1065.98791,-0.22504,-0.1564,1723.734715804,-1669.16811,-0.23954,-0.1647
29806,29989,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(O)c(c3C)C(=O)O,FDHZTDJDZHJBCY-UHFFFAOYSA-N,-2.27,284.45744,-41.65605,501.61332,5.96063,-1136.85582,-0.17947,-0.12271,-1136.8971,-0.1846,-0.13418,1999.882589222,-1857.54942,-0.24224,-0.16701
29807,29990,Oc1c(O)c(C(=O)O)c(O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(O)c(c3C)C(=O)O,GFPFRFLUDKLROJ-UHFFFAOYSA-N,-2.231,277.66482,-22.01203,494.72599,5.9041,-1312.22341,-0.23392,-0.15796,-1312.24173,-0.23653,-0.15746,1993.855308174,-1026.24981,-0.19567,-0.12698
29808,29991,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,HDOAZJMWWDWGSY-UHFFFAOYSA-N,-2.674,373.15788,-48.24675,685.62583,7.47078,-2785.86122,-0.26603,-0.19838,-2785.90938,-0.25439,-0.18307,4034.575016797,-1192.16332,-0.17559,-0.11679
29809,29992,Oc1c(O)c(S(=O)(=O)O)c(O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(O)c(c3C)C(=O)O,IUKZEVOFMPCZCX-UHFFFAOYSA-N,-0.718,263.24772,-29.53857,470.70741,5.70699,-1141.12776,-0.21635,-0.15208,-1141.15552,-0.21863,-0.15402,1888.143959171,-1539.04291,-0.2477,-0.1685
29810,29993,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(O)c(c3C)C(=O)O,KLYGVJVNZPDIQS-UHFFFAOYSA-N,-2.108,343.15695,-63.91195,631.2068,7.02417,-1669.1677,-0.2395,-0.16466,-1669.22754,-0.24577,-0.16743,3206.140309282,-1291.43461,-0.20529,-0.1435
29811,29994,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(F)c(O)c(c3C)C(=O)O,MAJIBANFBHXZOW-UHFFFAOYSA-N,-3.255,365.81345,-73.45461,663.65174,7.29044,-1857.54896,-0.24222,-0.16699,-1857.61718,-0.24905,-0.17041,3761.004045178,-3409.26014,-0.27253,-0.20057
29812,29995,Oc1c(O)c(N)c(O)c(c12)C(=O)c3c(C2=O)c(N)c(O)c(c3C)C(=O)O,MMFGYIMRQRPLCH-UHFFFAOYSA-N,-2.607,266.91986,-31.206,475.02325,5.74241,-1026.24973,-0.19565,-0.12692,-1026.27831,-0.20147,-0.13625,1712.654064381,-1141.12449,-0.21805,-0.15019
29813,29996,Oc1c(O)c(C(=O)O)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,NZJHPAPIBGOMRT-UHFFFAOYSA-N,-2.279,290.29492,-43.08888,509.12653,6.02228,-1192.16319,-0.1756,-0.11679,-1192.20688,-0.1834,-0.12868,2167.829939565,-1480.78578,-0.23537,-0.1626
29814,29997,Oc1c(O)c(S(=O)(=O)O)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,OAOXXJSXYRGHRO-UHFFFAOYSA-N,-2.292,290.43383,-28.30277,535.25111,6.23668,-1539.04279,-0.24769,-0.16848,-1539.06822,-0.24795,-0.16413,2200.422940733,-1216.28675,-0.21407,-0.14969
29815,29998,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(N)c(O)c(c3C)C(=O)O,OVZPZSAWXBTKED-UHFFFAOYSA-N,-2.733,273.11217,-42.37225,487.0493,5.8411,-1291.43458,-0.20532,-0.14348,-1291.47813,-0.21006,-0.1487,2180.237965046,-1480.79641,-0.23973,-0.17067
29816,29999,Oc1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,YCVUKXZKYFFNMU-UHFFFAOYSA-N,-2.689,393.42431,-42.72843,682.45589,7.44476,-3409.25983,-0.27257,-0.20063,-3409.30109,-0.25879,-0.1847,5284.600373319,-2045.93094,-0.24318,-0.16987
29817,30000,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,RZHPYQJVULNTNM-UHFFFAOYSA-N,-3.283,263.74952,-30.3731,471.70281,5.71516,-1141.12442,-0.21798,-0.15019,-1141.15342,-0.22002,-0.15197,1885.567305541,-1065.95779,-0.21432,-0.15043
29818,30001,Oc1c(O)c(S(=O)(=O)O)c(O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(O)c(c3C)C(=O)O,CYKGFMSTRMLRGE-UHFFFAOYSA-N,-1.105,322.41402,-53.53495,592.12511,6.70344,-1480.7853,-0.2354,-0.16255,-1480.83471,-0.24216,-0.16545,2689.125632063,-2785.86774,-0.27454,-0.19784
29819,30002,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(O)c(c3C)C(=O)O,DRNAFUJIBUDXSW-UHFFFAOYSA-N,-2.642,268.94775,-38.24763,480.57678,5.78798,-1216.28672,-0.21407,-0.1497,-1216.32472,-0.21712,-0.15292,2025.041052439,-1113.93437,-0.23056,-0.15236
29820,30003,Oc1c(O)c(N)c(O)c(c12)c(O)c3c(c2O)c(N)c(O)c(c3C)C(=O)O,DSVXRLQWQLMUNP-UHFFFAOYSA-N,-3.079,323.18158,-49.79778,562.84049,6.4631,-1480.79599,-0.23972,-0.17066,-1480.84207,-0.24223,-0.16972,2610.062510457,-2162.46425,-0.24682,-0.17702
29821,30004,Oc1c(O)c(F)c(O)c(c12)c(O)c3c(c2O)c(F)c(O)c(c3C)C(=O)O,FGHDHQSGSBOIFK-UHFFFAOYSA-N,-3.498,386.32614,-83.18067,737.99169,7.90053,-2045.93078,-0.24317,-0.16982,-2046.00951,-0.2504,-0.17376,4327.5614012,-2785.84852,-0.25388,-0.17878
29822,30005,Oc1c(O)c(N)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,FGYDERLGYAJBMV-UHFFFAOYSA-N,-3.26,260.32562,-28.19298,466.16184,5.66968,-1065.95768,-0.2143,-0.15041,-1065.98304,-0.21772,-0.15361,1700.300844267,-1065.95518,-0.21515,-0.14718
29823,30006,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(N)c(O)c(c3C)C(=O)O,GWEOZGOJULTPCL-UHFFFAOYSA-N,-3.121,381.39438,-45.66386,660.09948,7.26129,-2785.86761,-0.27437,-0.19794,-2785.91253,-0.2645,-0.18297,4014.180987117,-1081.55348,-0.18565,-0.12333
29824,30007,Oc1c(O)c(C(=O)O)c(O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(O)c(c3C)C(=O)O,GXOLGYKNJMUVIK-UHFFFAOYSA-N,-3.016,266.24771,-21.71172,478.14259,5.76801,-1113.93418,-0.23053,-0.15236,-1113.95227,-0.23501,-0.15446,1690.321770175,-1480.79136,-0.23566,-0.1633
29825,30008,Oc1c(O)c(C(=O)O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,IDSPTCQPXBTAED-UHFFFAOYSA-N,-3.05,332.00609,-30.61099,586.32804,6.65586,-2162.46423,-0.24692,-0.17717,-2162.49197,-0.24229,-0.17025,3000.772187786,-1292.40085,-0.23105,-0.15791
29826,30009,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(F)c(O)c(c3C)C(=O)O,KBALGIFMDPYISF-UHFFFAOYSA-N,-3.503,359.06457,-36.0242,642.25299,7.11482,-2785.84833,-0.25381,-0.17872,-2785.8823,-0.25121,-0.1719,4132.986401558,-1065.96466,-0.219,-0.14742
29827,30010,Oc1c(O)c(S(=O)(=O)O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,KQTBFIBTTHGIDH-UHFFFAOYSA-N,-2.614,260.69619,-27.69792,467.23477,5.67849,-1065.95508,-0.21522,-0.14719,-1065.98083,-0.22004,-0.1511,1731.842202838,-1113.92769,-0.22577,-0.15342
29828,30011,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,OLUUNNADBKRNTE-UHFFFAOYSA-N,-2.88,275.81434,-36.50736,488.63975,5.85415,-1081.55337,-0.18567,-0.12328,-1081.58958,-0.19088,-0.13385,1848.213963691,-1292.41153,-0.23292,-0.16054
29829,30012,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,QJRAQLRZHMURMW-UHFFFAOYSA-N,-3.189,321.83153,-51.63722,559.22281,6.43341,-1480.791,-0.23572,-0.16319,-1480.83931,-0.2413,-0.16579,2662.243661827,-1141.11757,-0.21505,-0.14738
29830,30013,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(O)c(c3C)C(=O)O,SXSIIBPTXFZOKD-UHFFFAOYSA-N,-3.054,298.77627,-42.35539,554.8132,6.39723,-1292.40029,-0.23098,-0.15789,-1292.43887,-0.23869,-0.16149,2227.120256906,-1539.04027,-0.23375,-0.16152
29831,30014,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,WMGDPSSJRJXSNH-UHFFFAOYSA-N,-3.071,258.1134,-25.48334,461.9397,5.63503,-1065.96457,-0.21899,-0.14742,-1065.98722,-0.22517,-0.15282,1721.294022986,-1081.54695,-0.18738,-0.12876
29832,30015,Oc1c(O)c(F)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,XWYMUAIIYFWEQA-UHFFFAOYSA-N,-3.591,265.24303,-22.17893,479.62079,5.78014,-1113.92745,-0.2259,-0.15347,-1113.94634,-0.23221,-0.15616,1694.209400676,-1411.36405,-0.23344,-0.15946
29833,30016,c1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,OKQZZMPOOLKLSS-UHFFFAOYSA-N,-3.945,302.18729,-40.70464,532.34542,6.21284,-1292.41101,-0.23287,-0.16038,-1292.4477,-0.23828,-0.16313,2178.464058095,-1136.86267,-0.16677,-0.1162
29834,30017,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,ABZKQTMEFSINPA-UHFFFAOYSA-N,-3.012,265.50974,-32.68804,474.50804,5.73818,-1141.11749,-0.21509,-0.14732,-1141.14848,-0.21741,-0.15189,1844.813925919,-1480.78573,-0.23624,-0.16277
29835,30018,c1ccc(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,ACGQMCUPFWUPFS-UHFFFAOYSA-N,-3.642,299.7487,-32.40445,529.59883,6.1903,-1539.04024,-0.23367,-0.16153,-1539.07074,-0.23547,-0.16056,2100.741650527,-1113.92536,-0.22273,-0.15078
29836,30019,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,ACIBOAPTLWATOE-UHFFFAOYSA-N,-2.985,277.45823,-37.69387,492.38749,5.88491,-1081.54688,-0.18739,-0.12872,-1081.58452,-0.18888,-0.13888,1834.403244252,-1026.24705,-0.19006,-0.13116
29837,30020,Fc1c(F)c(F)cc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,AENUHFJEHYVQAJ-UHFFFAOYSA-N,-4.913,282.85735,-22.40964,513.98422,6.06215,-1411.36392,-0.23342,-0.15951,-1411.38281,-0.23761,-0.15817,2161.668506511,-990.7826,-0.21685,-0.14337
29838,30021,Nc1ccc(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,AGFJMWFVPKUEOP-UHFFFAOYSA-N,-4.109,282.63094,-39.97829,497.95633,5.93061,-1136.8623,-0.16678,-0.11621,-1136.90237,-0.1765,-0.12764,2009.634108509,-1113.91999,-0.22313,-0.15099
29839,30022,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,AJVUFRKDONOCSP-UHFFFAOYSA-N,-2.662,322.45388,-52.77944,612.24174,6.86853,-1480.78521,-0.23632,-0.16273,-1480.83371,-0.24279,-0.16589,2690.39019354,-2162.45008,-0.2566,-0.18699
29840,30023,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,ALGMRLYEGJXIBJ-UHFFFAOYSA-N,-2.189,265.11836,-22.73503,475.10369,5.74307,-1113.92525,-0.22266,-0.15078,-1113.94504,-0.22982,-0.15392,1710.3589087,-1065.9508,-0.21415,-0.1406
29841,30024,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ANLRBINGUNMZQK-UHFFFAOYSA-N,-0.655,267.03621,-30.62664,479.4448,5.77869,-1026.24698,-0.19005,-0.13112,-1026.27495,-0.19389,-0.13963,1717.743357981,-1480.79634,-0.23754,-0.16494
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29843,30026,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,AQOGMAGDHIIJHP-UHFFFAOYSA-N,-2.771,264.29748,-23.37571,484.74185,5.82217,-1113.91987,-0.22306,-0.15096,-1113.94048,-0.23189,-0.1548,1716.318380114,-970.93631,-0.20764,-0.13505
29844,30027,c1cc(F)c(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,AWJDGAVBXYMHJZ-UHFFFAOYSA-N,-4.603,326.1941,-37.80118,592.73109,6.70841,-2162.44996,-0.2566,-0.18707,-2162.48687,-0.24833,-0.17536,3128.757606402,-1014.78133,-0.22595,-0.15069
29845,30028,c1ccc(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,AXRRZKOONFYVPM-UHFFFAOYSA-N,-3.494,261.15405,-32.51317,467.60738,5.68155,-1065.95058,-0.21423,-0.14059,-1065.98185,-0.22483,-0.1493,1694.982600633,-970.9383,-0.2026,-0.13837
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29849,30032,Oc1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,BEGPNCLSYDRTHD-UHFFFAOYSA-N,-2.874,259.67321,-21.3439,467.11418,5.6775,-1014.78134,-0.22603,-0.15072,-1014.79898,-0.23243,-0.15427,1542.886059151,-1292.40623,-0.23283,-0.16007
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29851,30034,c1cc(O)c(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,BNDCXCSLPLZJDR-UHFFFAOYSA-N,-3.47,325.86994,-51.85967,601.26481,6.77844,-1480.7959,-0.23869,-0.16465,-1480.84325,-0.2441,-0.16656,2642.62307487,-2785.85549,-0.26908,-0.19779
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29856,30039,c1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,CEKMVSDVOQOAFA-UHFFFAOYSA-N,-2.681,365.92822,-40.30974,661.36903,7.27171,-2785.85536,-0.26903,-0.19775,-2785.89535,-0.25388,-0.18143,4015.832543625,-1113.91703,-0.22417,-0.14968
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29858,30041,c1cccc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,CJIVAIJNFCTIKB-UHFFFAOYSA-N,-3.572,337.40951,-38.85333,607.05403,6.82595,-2162.4553,-0.25833,-0.18122,-2162.49226,-0.25379,-0.17217,3013.150287653,-1669.16904,-0.2385,-0.16496
29859,30042,Oc1cccc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,CMFYOIUVNXYLLF-UHFFFAOYSA-N,-3.516,322.50567,-52.10697,589.79062,6.68428,-1480.78783,-0.234,-0.16326,-1480.83557,-0.23968,-0.16651,2668.159531453,-4032.64818,-0.27541,-0.19746
29860,30043,Fc1cc(F)cc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,CNLRUQLRICEZJB-UHFFFAOYSA-N,-4.615,302.18442,-40.60304,532.64481,6.21529,-1292.41108,-0.23256,-0.16017,-1292.44764,-0.23783,-0.163,2179.960119172,-1113.9294,-0.22717,-0.1532
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29862,30045,c1c(N)cc(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,CNULKTIHCITBKN-UHFFFAOYSA-N,-4.206,265.27769,-31.79905,471.66194,5.71482,-1216.30052,-0.20556,-0.1462,-1216.32993,-0.21126,-0.15012,2023.530893505,-1539.04233,-0.24215,-0.17066
29863,30046,Nc1cc(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,CNYXLFCNPQKITJ-UHFFFAOYSA-N,-4.064,342.58996,-63.25876,642.21299,7.1145,-1669.16854,-0.23839,-0.16489,-1669.22808,-0.24404,-0.1676,3219.419182316,-1065.95615,-0.22125,-0.14758
29864,30047,c1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,COJSCTMJTBDDOT-UHFFFAOYSA-N,-3.76,422.63304,-46.36649,748.13354,7.98376,-4032.64799,-0.27542,-0.19747,-4032.6937,-0.26281,-0.18312,6512.302422249,-1857.55497,-0.24258,-0.16878
29865,30048,Nc1c(N)c(N)cc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,CQOHJHLHSCTGQX-UHFFFAOYSA-N,-3.944,265.17219,-22.02106,475.15615,5.7435,-1113.92922,-0.22713,-0.15317,-1113.94782,-0.2336,-0.15551,1687.615692418,-2785.8485,-0.26143,-0.18165
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29867,30050,c1cccc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,CSIYSUYDMNXAKF-UHFFFAOYSA-N,-4.204,292.02694,-28.89492,531.79455,6.20832,-1539.04224,-0.24214,-0.17063,-1539.06842,-0.24054,-0.16553,2177.791798368,-1026.24312,-0.19176,-0.12886
29868,30051,c1c(F)c(F)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,CSTUCEPYVDPMKA-UHFFFAOYSA-N,-4.41,260.99316,-31.87465,468.16265,5.6861,-1065.95598,-0.22125,-0.14756,-1065.98629,-0.22681,-0.15246,1695.314370966,-1026.24452,-0.19738,-0.12269
29869,30052,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,CTZDVJCZFJLWGJ-UHFFFAOYSA-N,-0.81,366.41879,-73.33244,663.77113,7.29142,-1857.55452,-0.24254,-0.1688,-1857.62408,-0.24901,-0.17184,3713.575594042,-1292.40139,-0.23052,-0.15769
29870,30053,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,CUDSQITZPFDYGK-UHFFFAOYSA-N,-0.64,364.94078,-38.14659,653.64416,7.20831,-2785.84911,-0.26158,-0.18168,-2785.88531,-0.25991,-0.17298,4185.43858925,-1213.08237,-0.2318,-0.15497
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29872,30055,Fc1cc(F)cc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,CWRPSZQVICRKPV-UHFFFAOYSA-N,-4.551,269.81185,-33.90396,481.72397,5.7974,-1026.24296,-0.19178,-0.1289,-1026.2759,-0.19677,-0.13969,1697.578103947,-1292.39548,-0.23109,-0.15697
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29875,30058,c1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,DACVKJMVTAYMKY-UHFFFAOYSA-N,-4.823,271.7284,-22.35821,486.31157,5.83505,-1213.08219,-0.23172,-0.15494,-1213.10115,-0.23637,-0.15581,1839.548183885,-1213.06905,-0.22831,-0.1541
29876,30059,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,DASPFJLKSVYJNG-UHFFFAOYSA-N,-0.763,291.84998,-28.09827,512.02536,6.04607,-1539.04128,-0.23526,-0.16138,-1539.06711,-0.23659,-0.16078,2198.75348004,-1141.12478,-0.21829,-0.1433
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29878,30061,c1c(O)cc(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,DDTNCHWMNZLWKO-UHFFFAOYSA-N,-3.26,266.14062,-38.1293,475.85825,5.74926,-1141.11418,-0.21741,-0.1457,-1141.15095,-0.22094,-0.1521,1839.962961937,-1026.24174,-0.19218,-0.13255
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29881,30064,Nc1cc(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,DJJJIRMWMQWQJC-UHFFFAOYSA-N,-4.011,263.70647,-34.15552,471.19991,5.71103,-1141.12478,-0.2182,-0.14332,-1141.1577,-0.22603,-0.1495,1851.829519177,-1113.92857,-0.22511,-0.15384
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29885,30068,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,DNXPYKRACDNRRH-UHFFFAOYSA-N,-0.559,276.29186,-32.32832,491.61386,5.87856,-1104.0094,-0.22597,-0.15243,-1104.03823,-0.23345,-0.15733,1826.53203079,-1026.2429,-0.19235,-0.13298
29886,30069,Nc1ccc(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,DPIZAXWEWFKNEK-UHFFFAOYSA-N,-4.297,265.49911,-22.45365,488.88775,5.85619,-1113.9285,-0.22498,-0.15376,-1113.94741,-0.23259,-0.15621,1691.301467196,-1113.92777,-0.22538,-0.15321
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29889,30072,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,FCIDRIBERPKSTB-UHFFFAOYSA-N,-2.853,272.60919,-31.67387,481.89061,5.79877,-1081.55494,-0.18363,-0.12557,-1081.58471,-0.18947,-0.13466,1880.538067232,-1411.36116,-0.23193,-0.15715
29890,30073,Fc1c(F)cc(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,FDDFCYFJWHYJEG-UHFFFAOYSA-N,-4.868,268.62944,-31.66462,479.05212,5.77547,-1026.24255,-0.19234,-0.13297,-1026.27363,-0.19374,-0.14103,1694.245898413,-4032.65979,-0.28563,-0.20666
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29892,30075,c1ccc(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,FIGRCXPXHPNCPJ-UHFFFAOYSA-N,-4.374,284.64287,-42.19328,502.39338,5.96703,-1136.85517,-0.18164,-0.12275,-1136.89711,-0.18651,-0.13419,1998.246414943,-990.79277,-0.21759,-0.14288
29893,30076,c1ccc(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,FKGRBEFLVFRUKU-UHFFFAOYSA-N,-3.837,276.93201,-37.43189,491.32809,5.87622,-1081.55375,-0.18388,-0.12344,-1081.59043,-0.19214,-0.13684,1847.004197177,-1141.1307,-0.20835,-0.15252
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29897,30080,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,FRWOUAPVXXTFLD-UHFFFAOYSA-N,-0.918,255.50976,-23.32276,458.41153,5.60608,-990.79262,-0.2175,-0.14288,-990.813,-0.22816,-0.15018,1569.964808338,-1213.06556,-0.22396,-0.15132
29898,30081,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,FSTLOLFKWMHZAW-UHFFFAOYSA-N,-0.651,262.68415,-29.57353,468.84399,5.69169,-1141.1307,-0.2083,-0.15249,-1141.15769,-0.21176,-0.15448,1861.714550235,-1141.12689,-0.22054,-0.15303
29899,30082,c1c(N)c(N)cc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,FTCGWBIIRHVFIS-UHFFFAOYSA-N,-3.871,299.75133,-43.79982,551.54889,6.37044,-1292.39546,-0.23266,-0.15664,-1292.43502,-0.23953,-0.16013,2252.319000611,-1480.78594,-0.23787,-0.1623
29900,30083,c1cccc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,FUTYRSBYDBDLCU-UHFFFAOYSA-N,-3.804,299.9045,-40.11357,527.13392,6.17007,-1292.40587,-0.23442,-0.166,-1292.44222,-0.23776,-0.16596,2168.684720798,-1136.86217,-0.1789,-0.11529
29901,30084,Nc1c(N)cc(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,FWCNANQQCIQVSM-UHFFFAOYSA-N,-4.008,345.63435,-62.69688,645.53322,7.14175,-1669.17492,-0.23977,-0.16687,-1669.23342,-0.2462,-0.1694,3166.964014139,-1292.39622,-0.23301,-0.15733
29902,30085,c1cc(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,FZGCNWINXGTCPJ-UHFFFAOYSA-N,-2.837,270.14177,-23.13225,510.14337,6.03063,-1213.06543,-0.22448,-0.15138,-1213.08591,-0.2327,-0.15417,1873.755777447,-970.93193,-0.2063,-0.13719
29903,30086,Fc1cc(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,GDYQFEDXSCLIHO-UHFFFAOYSA-N,-4.455,263.67649,-33.67555,471.40362,5.7127,-1141.12681,-0.22052,-0.15304,-1141.15896,-0.224,-0.15639,1860.164035354,-1291.43758,-0.20542,-0.13915
29904,30087,Fc1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,GEEUEACIOIJIAZ-UHFFFAOYSA-N,-4.03,323.39636,-53.82564,593.59425,6.71549,-1480.78539,-0.23779,-0.1622,-1480.83526,-0.24368,-0.16458,2689.549671193,-1411.36303,-0.23452,-0.15983
29905,30088,c1cc(O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,GLDYDXIEBBJTBL-UHFFFAOYSA-N,-3.628,282.62112,-39.62287,497.29812,5.92521,-1136.86183,-0.17888,-0.11532,-1136.90145,-0.18825,-0.12756,2015.476311007,-2162.45681,-0.26863,-0.18777
29906,30089,Nc1ccc(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,GOBIKWGILHKKMQ-UHFFFAOYSA-N,-3.863,299.97559,-43.9434,559.02425,6.43178,-1292.39563,-0.23297,-0.15731,-1292.43529,-0.23986,-0.16029,2236.749527722,-1312.21233,-0.22755,-0.15341
29907,30090,c1cccc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,GRPLWLYEMHFDNJ-UHFFFAOYSA-N,-4.353,262.80635,-29.43781,471.69703,5.71511,-970.93187,-0.20628,-0.13721,-970.96024,-0.20492,-0.14702,1542.967532687,-1480.78904,-0.23564,-0.16239
29908,30091,c1c(N)cc(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,GUVQCFJDPCBWLX-UHFFFAOYSA-N,-4.01,272.35302,-41.04244,492.07762,5.88237,-1291.43756,-0.2054,-0.13914,-1291.47852,-0.21238,-0.14591,2177.532444295,-3409.26628,-0.27286,-0.20328
29909,30092,c1c(F)c(F)cc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,GVWIIIPCFZPPBZ-UHFFFAOYSA-N,-4.841,283.02484,-22.56384,516.19447,6.08029,-1411.36293,-0.23459,-0.15984,-1411.38166,-0.23673,-0.15841,2158.33976499,-1480.77878,-0.23493,-0.15847
29910,30093,O=S(=O)(O)c(c1)ccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,GVYRAWAVLVLXEL-UHFFFAOYSA-N,-0.806,332.40311,-35.58795,582.80503,6.62695,-2162.45674,-0.2686,-0.18777,-2162.49027,-0.26247,-0.17582,3093.792580488,-1480.78114,-0.23666,-0.1613
29911,30094,Fc1ccc(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,GYAXQPLTNQTLER-UHFFFAOYSA-N,-4.49,276.1923,-24.64253,511.09685,6.03845,-1312.21236,-0.22754,-0.15337,-1312.23465,-0.23454,-0.15521,2031.433159735,-1292.40085,-0.2331,-0.15709
29912,30095,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HCSNMLJKQHOJQQ-UHFFFAOYSA-N,-0.797,322.59943,-52.42359,584.50339,6.64089,-1480.78861,-0.23558,-0.16234,-1480.8371,-0.24096,-0.16532,2685.519558434,-3409.2338,-0.27677,-0.20064
29913,30096,Fc1c(F)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HDGJGIWYRWFBOE-UHFFFAOYSA-N,-4.545,402.47218,-44.00852,717.21741,7.73004,-3409.2656,-0.27279,-0.20321,-3409.30887,-0.26334,-0.1878,5263.402075381,-1141.13663,-0.20585,-0.14954
29914,30097,c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HFTZTFOHVROGBA-UHFFFAOYSA-N,-3.313,320.15751,-54.39471,594.59722,6.72372,-1480.77847,-0.2349,-0.15844,-1480.8291,-0.24211,-0.16259,2744.598070584,-1312.22382,-0.23225,-0.15871
29915,30098,c1cc(O)cc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,HGEARVBORRFCHG-UHFFFAOYSA-N,-3.387,323.23294,-54.64506,559.71673,6.43747,-1480.78064,-0.23659,-0.16127,-1480.83092,-0.24237,-0.16347,2721.41269997,-1669.17817,-0.24041,-0.16708
29916,30099,c1cc(F)c(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HJUGFOXHIYUXIN-UHFFFAOYSA-N,-4.526,299.66268,-42.76626,555.73911,6.40482,-1292.40026,-0.23316,-0.1571,-1292.43931,-0.23966,-0.1606,2237.707656822,-1014.77281,-0.22057,-0.14901
29917,30100,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,HNOTUCPLOFFNHA-UHFFFAOYSA-N,-2.21,395.57467,-40.95916,656.91479,7.23515,-3409.23315,-0.27677,-0.2006,-3409.27392,-0.2625,-0.18826,5388.588128887,-2785.86843,-0.26632,-0.19427
29918,30101,Nc1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HPSADCXUBXTFAM-UHFFFAOYSA-N,-3.927,260.60299,-27.94795,465.55896,5.66474,-1141.13645,-0.20581,-0.14955,-1141.16153,-0.21263,-0.15363,1876.47228844,-2785.85606,-0.275,-0.19719
29919,30102,Nc1cc(N)cc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,HQPQMYAZFPAHOV-UHFFFAOYSA-N,-3.778,277.78974,-22.20745,495.99716,5.91453,-1312.2239,-0.23208,-0.15882,-1312.24224,-0.23495,-0.15793,1990.319107295,-1213.07387,-0.2294,-0.1542
29920,30103,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,HSQXOWKEPDEPEB-UHFFFAOYSA-N,-2.997,345.6256,-62.12149,624.28875,6.9674,-1669.17772,-0.24036,-0.16704,-1669.23557,-0.24643,-0.16955,3148.651400004,-1026.24297,-0.19598,-0.12777
29921,30104,c1cc(N)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,HUTCSMIYYKRSOT-UHFFFAOYSA-N,-3.816,258.58927,-22.688,476.41636,5.75384,-1014.77278,-0.22062,-0.14904,-1014.79237,-0.2302,-0.15368,1563.614290605,-1065.95366,-0.21804,-0.14796
29922,30105,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,HVXXFARWZFVFHO-UHFFFAOYSA-N,-0.464,378.06545,-46.38059,674.82878,7.38217,-2785.86842,-0.26634,-0.19428,-2785.91449,-0.25382,-0.18004,3949.466383707,-1669.17107,-0.24005,-0.16565
29923,30106,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,HYDKXVHKPVQPHL-UHFFFAOYSA-N,-2.203,371.17859,-39.37141,624.73703,6.97108,-2785.85601,-0.27493,-0.19724,-2785.89318,-0.2613,-0.1814,4114.201920632,-1113.9197,-0.22195,-0.15055
29924,30107,c1c(N)c(N)cc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,HYQYFDUZPJABHG-UHFFFAOYSA-N,-3.662,271.2722,-22.1703,484.92957,5.82371,-1213.07361,-0.22937,-0.15414,-1213.09252,-0.23382,-0.15584,1852.993579451,-1669.17212,-0.24099,-0.1669
29925,30108,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,IEKTUXRFCNZEMQ-UHFFFAOYSA-N,-0.772,269.94763,-34.36735,481.57646,5.79619,-1026.24276,-0.19597,-0.12776,-1026.27644,-0.19946,-0.13985,1692.315709542,-1113.92003,-0.22349,-0.15081
29926,30109,c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,IICJBQLUETZSMW-UHFFFAOYSA-N,-0.717,261.10065,-32.65298,468.35876,5.68771,-1065.95344,-0.21802,-0.14793,-1065.98437,-0.22737,-0.15376,1700.83195095,-1669.17423,-0.24016,-0.166
29927,30110,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,IJPABZVLHRQUDM-UHFFFAOYSA-N,-0.76,345.64043,-63.26183,631.75164,7.02864,-1669.17049,-0.24012,-0.16573,-1669.22925,-0.24711,-0.16842,3202.250049465,-1213.07217,-0.23147,-0.1568
29928,30111,c1cc(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,IJUAHLKOPCQXCG-UHFFFAOYSA-N,-3.886,264.31795,-23.57009,495.572,5.91105,-1113.91959,-0.22193,-0.15056,-1113.94045,-0.23152,-0.15429,1714.386126332,-1081.55123,-0.18497,-0.12076
29929,30112,c1c(F)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,IMFUBDRIQNURKM-UHFFFAOYSA-N,-4.256,346.03864,-62.93846,613.34301,6.87757,-1669.17169,-0.24101,-0.1668,-1669.23041,-0.24643,-0.16937,3174.849171294,-1081.55322,-0.17432,-0.12404
29930,30113,Oc1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,IOZAOQUNGISGAB-UHFFFAOYSA-N,-3.687,264.29371,-23.89542,486.24749,5.83452,-1113.91993,-0.22349,-0.15081,-1113.94105,-0.23201,-0.15424,1708.487555778,-1113.92634,-0.22623,-0.1508
29931,30114,c1c(O)cc(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,IUAWVVGKMRYBSA-UHFFFAOYSA-N,-3.48,346.37092,-63.69154,623.27637,6.95909,-1669.17377,-0.24015,-0.16598,-1669.23305,-0.24654,-0.16857,3180.618597673,-1411.36132,-0.23178,-0.15684
29932,30115,Oc1ccc(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,IWMURCCVSUBDEP-UHFFFAOYSA-N,-2.865,271.17941,-21.40847,484.04142,5.81642,-1213.07198,-0.23149,-0.15681,-1213.08948,-0.23534,-0.15726,1831.808170022,-1216.28578,-0.21789,-0.14976
29933,30116,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,IYRNWGPEZWOQCB-UHFFFAOYSA-N,-0.457,275.52794,-35.81509,488.16236,5.85024,-1081.55119,-0.18498,-0.12076,-1081.58723,-0.19341,-0.13176,1857.890184761,-1213.06882,-0.22724,-0.15486
29934,30117,Nc1cc(N)c(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,IYVIHUARAGNUPU-UHFFFAOYSA-N,-4.04,275.36434,-35.87503,488.09809,5.84971,-1081.5532,-0.17434,-0.12404,-1081.58918,-0.18045,-0.13273,1851.902361497,-1081.55365,-0.17471,-0.12282
29935,30118,c1c(F)cc(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,IZAXVVZSQWZVOR-UHFFFAOYSA-N,-4.71,264.85653,-22.49926,474.79606,5.74054,-1113.92617,-0.22618,-0.15076,-1113.94574,-0.23267,-0.15397,1707.415694452,-1312.21509,-0.22937,-0.15523
29936,30119,c1cc(O)cc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,IZWRVSOOTZTNSA-UHFFFAOYSA-N,-3.533,282.49789,-24.20232,526.53469,6.16515,-1411.36117,-0.23191,-0.15692,-1411.38249,-0.23734,-0.15685,2179.835753711,-2162.45634,-0.24831,-0.17496
29937,30120,c1c(N)cc(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,JBQROKZUUJRDQU-UHFFFAOYSA-N,-3.893,268.56758,-35.43304,478.13257,5.76792,-1216.28577,-0.21788,-0.14973,-1216.3199,-0.21759,-0.15301,2008.276677639,-1136.85798,-0.18071,-0.11817
29938,30121,Oc1c(O)ccc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,JIBRLFNROBMOAS-UHFFFAOYSA-N,-3.372,270.60484,-23.40494,515.87608,6.07768,-1213.06862,-0.22723,-0.15483,-1213.08858,-0.23375,-0.15652,1848.046861066,-1065.943,-0.21628,-0.14095
29939,30122,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,JJPXLNHNZOGLAB-UHFFFAOYSA-N,-2.985,275.26247,-36.03912,487.99298,5.84885,-1081.55363,-0.17471,-0.12281,-1081.58971,-0.18105,-0.13096,1852.465010517,-1081.55482,-0.1851,-0.12414
29940,30123,Fc1cc(F)c(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,JJTNLIYYTXIFGT-UHFFFAOYSA-N,-4.698,276.4938,-23.16405,517.29611,6.08933,-1312.21512,-0.22943,-0.15526,-1312.23523,-0.23483,-0.1561,2014.150445349,-1141.11148,-0.21371,-0.13732
29941,30124,Fc1c(F)ccc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,JMCTXZLWPJMDTG-UHFFFAOYSA-N,-4.691,338.72628,-39.53772,586.42076,6.65662,-2162.45637,-0.24824,-0.17494,-2162.4951,-0.24337,-0.16815,2951.678061727,-1213.07607,-0.23079,-0.15481
29942,30125,c1cc(O)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,JUAAKSOHQWMEJT-UHFFFAOYSA-N,-3.398,284.6296,-42.96614,502.40198,5.9671,-1136.85759,-0.18065,-0.11814,-1136.90056,-0.18594,-0.13057,1991.698938852,-1247.46799,-0.16711,-0.11243
29943,30126,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,JVAXLZCGMHAIQW-UHFFFAOYSA-N,-0.649,263.472,-35.77303,472.26799,5.71979,-1065.94288,-0.21636,-0.14102,-1065.97742,-0.22071,-0.14903,1678.309867262,-1104.01474,-0.22626,-0.15248
29944,30127,Oc1cccc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,JVCFWVBKSDQVRT-UHFFFAOYSA-N,-3.5,272.72534,-32.89345,481.81059,5.79811,-1081.55476,-0.18515,-0.12413,-1081.58564,-0.19091,-0.13276,1878.968667509,-1480.78579,-0.23487,-0.162
29945,30128,c1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,JXZXEKHGSNLIDN-UHFFFAOYSA-N,-3.94,266.20088,-38.01429,475.42517,5.74571,-1141.11141,-0.21363,-0.13729,-1141.14858,-0.21892,-0.1466,1833.633265478,-1136.85856,-0.17942,-0.1206
29946,30129,c1c(F)c(F)cc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,JZGYCXOSGOBBMJ-UHFFFAOYSA-N,-4.878,271.27085,-22.49064,485.10157,5.82512,-1213.07588,-0.23079,-0.1548,-1213.09506,-0.23463,-0.15595,1843.44652938,-1213.07233,-0.22614,-0.15276
29947,30130,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,JZTNJZMCARSIKU-UHFFFAOYSA-N,-0.776,295.9729,-47.42242,515.87977,6.07771,-1247.46784,-0.16706,-0.1124,-1247.51469,-0.17711,-0.12373,2342.627382082,-1026.23781,-0.19775,-0.13207
29948,30131,c1ccc(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,KERBSLDHSINNSU-UHFFFAOYSA-N,-3.337,276.0581,-31.15498,491.11025,5.87443,-1104.01463,-0.22627,-0.15235,-1104.04252,-0.23375,-0.15745,1816.29604763,-1312.21074,-0.23216,-0.15769
29949,30132,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,KGTUYQDWAVLWRH-UHFFFAOYSA-N,-2.706,322.64698,-53.36343,592.98802,6.71052,-1480.78549,-0.23501,-0.16205,-1480.83477,-0.24068,-0.16459,2697.486737792,-1669.16379,-0.23927,-0.16305
29950,30133,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,KKQKWIOOGCQIKG-UHFFFAOYSA-N,-2.154,281.57659,-37.49412,495.36223,5.90932,-1136.85816,-0.17943,-0.12056,-1136.89634,-0.18542,-0.13013,2018.961180504,-1510.5027,-0.23611,-0.16022
29951,30134,Nc1cccc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,KRIUKAYHXPIGDO-UHFFFAOYSA-N,-4.378,270.74514,-24.25946,504.69175,5.98589,-1213.07219,-0.226,-0.15273,-1213.09373,-0.23248,-0.15476,1859.814845059,-2785.86897,-0.28363,-0.19812
29952,30135,c1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,KSCOEUNIFMPTJS-UHFFFAOYSA-N,-3.953,271.57823,-35.89913,485.34438,5.82711,-1026.23757,-0.19772,-0.13203,-1026.2729,-0.19654,-0.14345,1676.278979086,-1411.35785,-0.2338,-0.15955
29953,30136,c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,KTIZVPMCJVWIEQ-UHFFFAOYSA-N,-3.084,276.64994,-22.30048,515.18271,6.07199,-1312.21071,-0.23219,-0.1577,-1312.22908,-0.23691,-0.15783,2000.485239828,-1312.21803,-0.2307,-0.15846
29954,30137,Oc1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,KULSYCUXJPBFAP-UHFFFAOYSA-N,-2.684,344.03468,-65.265,626.72346,6.98738,-1669.16323,-0.23923,-0.16305,-1669.22436,-0.24582,-0.16616,3241.79281855,-1104.01045,-0.22633,-0.15228
29955,30138,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,KXNCOCXELZKEMK-UHFFFAOYSA-N,-0.521,288.91601,-23.53368,541.51789,6.28811,-1510.50268,-0.23608,-0.16022,-1510.52279,-0.23914,-0.15858,2338.171278412,-1136.85999,-0.17804,-0.11927
29956,30139,Oc1cccc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,KYQZSNSKDQXJJT-UHFFFAOYSA-N,-3.339,371.60163,-41.64069,646.25288,7.14765,-2785.8689,-0.28358,-0.19809,-2785.90982,-0.26902,-0.18144,4054.125306073,-1291.45085,-0.19722,-0.14173
29957,30140,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,LAKDDJCEGHBIDJ-UHFFFAOYSA-N,-3.013,282.57643,-23.0464,500.48453,5.95136,-1411.35771,-0.23371,-0.1595,-1411.37734,-0.23856,-0.15889,2168.952608199,-1411.36409,-0.23407,-0.15956
29958,30141,c1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,LBFYIKNJXLHWED-UHFFFAOYSA-N,-2.841,277.03247,-22.62752,516.74471,6.08481,-1312.21806,-0.23065,-0.15846,-1312.23704,-0.23631,-0.15826,1995.554863399,-3409.26109,-0.26979,-0.19678
29959,30142,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,LCCYOKIBTIADTL-UHFFFAOYSA-N,-3.024,276.52852,-32.63744,503.24349,5.974,-1104.01028,-0.22631,-0.15225,-1104.0392,-0.2335,-0.15655,1804.535140282,-1213.06559,-0.22512,-0.15161
29960,30143,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,LEIUQOMFGGPXBY-UHFFFAOYSA-N,-2.213,281.3614,-37.70799,495.21301,5.9081,-1136.85966,-0.17805,-0.1192,-1136.89693,-0.18495,-0.12975,2020.991104406,-1857.55328,-0.24103,-0.16789
29961,30144,Oc1c(O)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,LEPJAILXHVMNEN-UHFFFAOYSA-N,-3.485,269.44293,-37.52641,477.48841,5.76264,-1291.45091,-0.19719,-0.14172,-1291.48797,-0.20578,-0.1471,2199.574111726,-1141.11721,-0.21526,-0.14716
29962,30145,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,LFOVDUQVCVYFGK-UHFFFAOYSA-N,-0.781,283.06899,-22.49119,514.34047,6.06507,-1411.3639,-0.23414,-0.15953,-1411.38278,-0.23644,-0.15836,2162.670799907,-1141.13728,-0.21009,-0.15635
29963,30146,c1cc(F)cc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,LKAIJTFUESRNRR-UHFFFAOYSA-N,-4.562,400.83135,-43.29886,693.37917,7.53441,-3409.26071,-0.2698,-0.19678,-3409.30257,-0.26205,-0.18396,5222.829252045,-1192.16722,-0.16229,-0.11394
29964,30147,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,LLZYRQFLOGJQRS-UHFFFAOYSA-N,-0.831,270.30587,-23.25364,504.23443,5.98214,-1213.06539,-0.22515,-0.15159,-1213.08592,-0.23222,-0.15458,1874.7773644,-1081.55392,-0.18213,-0.12339
29965,30148,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,LNERJKSEUSLTBK-UHFFFAOYSA-N,-0.804,366.08374,-74.45741,680.2543,7.42669,-1857.55277,-0.24098,-0.16791,-1857.62302,-0.24768,-0.17078,3749.150521201,-1216.28929,-0.21601,-0.15163
29966,30149,c1cccc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,LPDMGZOFUYDJEG-UHFFFAOYSA-N,-3.438,265.56004,-33.29974,474.52983,5.73836,-1141.11713,-0.21525,-0.14711,-1141.14858,-0.21695,-0.15174,1841.37575341,-2162.45607,-0.26809,-0.18715
29967,30150,Nc1c(N)ccc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,LSQNMISUTQZQST-UHFFFAOYSA-N,-3.783,260.86987,-27.61226,465.9342,5.66781,-1141.13719,-0.21008,-0.15627,-1141.1621,-0.21268,-0.15707,1882.510008965,-1141.12595,-0.2117,-0.14812
29968,30151,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,LTDOQOUWVSPURS-UHFFFAOYSA-N,-2.985,288.44982,-40.56599,504.84717,5.98717,-1192.1671,-0.16227,-0.1139,-1192.20846,-0.17194,-0.12466,2184.700284199,-1669.17377,-0.23901,-0.16619
29969,30152,c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,LTNVNYOFBMOEMG-UHFFFAOYSA-N,-3.2,276.90229,-37.21727,494.28401,5.90048,-1081.55387,-0.18212,-0.12334,-1081.59062,-0.18944,-0.13538,1850.753491491,-1213.07575,-0.22787,-0.15559
29970,30153,c1ccc(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,MHABMANUFPZXEB-UHFFFAOYSA-N,-3.499,268.14139,-34.77739,478.19106,5.7684,-1216.28925,-0.21591,-0.15173,-1216.32217,-0.21682,-0.15474,2011.352981385,-1026.24593,-0.19432,-0.12951
29971,30154,c1c(F)ccc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,MLEBATRWHOPNGB-UHFFFAOYSA-N,-4.588,332.25003,-34.55055,588.43278,6.67313,-2162.45596,-0.26802,-0.18716,-2162.48822,-0.25919,-0.17482,3081.809999787,-1292.40075,-0.23212,-0.15763
29972,30155,O=C(O)c(c1)ccc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,MLOCTNITHGBQQP-UHFFFAOYSA-N,-3.161,263.11466,-30.56458,469.48775,5.69698,-1141.12586,-0.21166,-0.14807,-1141.15375,-0.21647,-0.15218,1856.548587516,-1216.27824,-0.20405,-0.14223
29973,30156,c1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,MNXIXZQOBRIMQZ-UHFFFAOYSA-N,-3.328,346.28405,-63.35087,636.94056,7.07123,-1669.17328,-0.23903,-0.16625,-1669.23231,-0.24384,-0.16864,3188.772352799,-1539.04024,-0.23416,-0.16133
29974,30157,c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,MNYCFYZKMPQLCZ-UHFFFAOYSA-N,-3.182,271.14248,-23.22684,520.47621,6.11543,-1213.07554,-0.22789,-0.15556,-1213.0954,-0.23457,-0.15726,1848.53833526,-2785.86215,-0.25836,-0.17883
29975,30158,Nc1c(N)c(N)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,MONLGHFZGNUCRX-UHFFFAOYSA-N,-3.695,269.67228,-33.5905,481.49741,5.79554,-1026.24585,-0.19429,-0.12951,-1026.27846,-0.19973,-0.13985,1691.226394355,-1014.77692,-0.22529,-0.14795
29976,30159,Fc1c(F)c(F)cc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,MQADVLYKPWXSTG-UHFFFAOYSA-N,-4.419,299.78825,-42.51103,537.21006,6.25276,-1292.40006,-0.2321,-0.15762,-1292.43908,-0.23788,-0.16112,2230.409363151,-3409.26881,-0.27286,-0.19769
29977,30160,Nc1c(N)cc(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,MTBDVUMLEUMTNC-UHFFFAOYSA-N,-3.985,267.10928,-35.87612,484.20562,5.81776,-1216.27824,-0.20402,-0.14226,-1216.31313,-0.21197,-0.14791,2029.180265041,-1141.12487,-0.2192,-0.15036
29978,30161,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,MWLUXMSYFWEWSL-UHFFFAOYSA-N,-3.02,299.72767,-32.40509,528.66072,6.1826,-1539.04023,-0.23419,-0.16129,-1539.07062,-0.23552,-0.16018,2095.433580229,-1291.43617,-0.20124,-0.13475
29979,30162,c1ccc(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,MZZSWLVSWIRVCG-UHFFFAOYSA-N,-4.437,366.87473,-37.75624,640.03685,7.09664,-2785.86215,-0.25832,-0.17879,-2785.89826,-0.25409,-0.16984,4052.13279938,-1216.28569,-0.21254,-0.14391
29980,30163,Nc1cccc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,NGNSDALTTVZTJO-UHFFFAOYSA-N,-4.382,259.8915,-21.7657,467.42908,5.68008,-1014.77696,-0.22525,-0.14796,-1014.79548,-0.23206,-0.15249,1565.242202512,-1539.03928,-0.2403,-0.16972
29981,30164,c1c(O)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,NGWHBTONQNJAGV-UHFFFAOYSA-N,-3.691,409.0132,-42.59434,703.54852,7.61786,-3409.26848,-0.27292,-0.19779,-3409.31078,-0.26518,-0.1831,5175.001069691,-2162.45606,-0.24841,-0.17497
29982,30165,c1ccc(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,NILVFQHSQUFJFN-UHFFFAOYSA-N,-4.415,263.98499,-34.02581,471.49908,5.71348,-1141.12481,-0.21917,-0.15028,-1141.15767,-0.22303,-0.15395,1857.778958056,-2785.8457,-0.25432,-0.17635
29983,30166,O=S(=O)(O)c1cccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,NIZTZZKWTCRGIW-UHFFFAOYSA-N,-0.722,272.6234,-41.07739,483.00804,5.80794,-1291.43615,-0.20121,-0.13483,-1291.47858,-0.20902,-0.1437,2172.636962016,-1081.54993,-0.18595,-0.12413
29984,30167,c1c(O)ccc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,NLCILBWQBQTLFS-UHFFFAOYSA-N,-3.517,268.27971,-35.6587,477.82853,5.76543,-1216.28572,-0.21247,-0.144,-1216.31971,-0.21578,-0.14952,2001.259407828,-1081.55145,-0.18468,-0.12629
29985,30168,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,NLGYIOYYTGZPDN-UHFFFAOYSA-N,-2.986,291.90664,-28.33146,546.84504,6.33183,-1539.03917,-0.24028,-0.16971,-1539.06463,-0.23908,-0.16609,2215.229345542,-1192.16113,-0.17084,-0.11779
29986,30169,Fc1c(F)cc(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,NLIPEIVEKJPGSL-UHFFFAOYSA-N,-4.54,338.70147,-39.49346,585.75336,6.65114,-2162.45608,-0.24837,-0.17494,-2162.49483,-0.24325,-0.16797,2950.13147038,-1292.39261,-0.22956,-0.15446
29987,30170,c1cccc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,NLMOUVVOEFUJQE-UHFFFAOYSA-N,-3.877,367.6646,-42.86718,653.40664,7.20636,-2785.84565,-0.25434,-0.17637,-2785.88824,-0.24931,-0.16879,4075.83833583,-1141.13043,-0.21553,-0.15378
29988,30171,c1cc(F)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,NLRCLVYOVSJZHO-UHFFFAOYSA-N,-4.243,275.58444,-35.75615,488.25857,5.85103,-1081.54991,-0.18595,-0.12407,-1081.58617,-0.19345,-0.13453,1857.538966177,-1292.40638,-0.23163,-0.16054
29989,30172,Nc1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,NOCUUBJIBSTUFZ-UHFFFAOYSA-N,-3.864,275.83471,-36.1217,497.65566,5.92815,-1081.55136,-0.18473,-0.12628,-1081.58704,-0.18914,-0.13583,1854.644253274,-3409.2463,-0.26927,-0.1898
29990,30173,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,NSEPSJXKBFMDIU-UHFFFAOYSA-N,-2.988,290.09312,-44.33781,508.43593,6.01662,-1192.16095,-0.17088,-0.1178,-1192.20545,-0.17939,-0.12846,2170.299377266,-1480.77832,-0.23402,-0.15888
29991,30174,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,NSNQACMBZICDPY-UHFFFAOYSA-N,-2.744,296.48109,-42.6856,539.37737,6.27055,-1292.39206,-0.2293,-0.15441,-1292.43163,-0.23649,-0.15979,2292.251037106,-1312.21833,-0.23221,-0.15875
29992,30175,c1c(N)ccc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,NSXBBFFJOSTYEL-UHFFFAOYSA-N,-4.286,262.87039,-29.66585,469.39858,5.69625,-1141.13033,-0.21548,-0.1537,-1141.15731,-0.2171,-0.15555,1866.716930495,-1192.16315,-0.17176,-0.1139
29993,30176,O=C(O)c(c1)ccc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,NTZSPMLQMKVENB-UHFFFAOYSA-N,-3.153,302.7113,-41.98123,544.0151,6.30861,-1292.40562,-0.23171,-0.16053,-1292.44309,-0.23721,-0.16341,2188.211248234,-1480.79156,-0.23847,-0.16385
29994,30177,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,NUFQOHOARPAFLI-UHFFFAOYSA-N,-3.138,388.46814,-42.87588,700.22175,7.59056,-3409.24596,-0.26925,-0.18978,-3409.28777,-0.25751,-0.17653,5302.285886938,-1065.96831,-0.20922,-0.15338
29995,30178,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,NVRUGZYHZKXYRR-UHFFFAOYSA-N,-0.931,320.02721,-54.13157,597.18962,6.745,-1480.77785,-0.23407,-0.15887,-1480.8284,-0.24015,-0.16273,2755.702095755,-2162.43218,-0.24164,-0.16235
29996,30179,c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,NWYNOVZZZCOTBZ-UHFFFAOYSA-N,-3.16,277.08713,-22.60883,518.31249,6.09767,-1312.21834,-0.2322,-0.15874,-1312.23724,-0.23688,-0.15867,1997.716815376,-2162.44725,-0.24539,-0.16742
29997,30180,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,NXEPEVJDDBCWGI-UHFFFAOYSA-N,-0.789,290.15972,-45.22363,508.61379,6.01808,-1192.16306,-0.17176,-0.11388,-1192.20864,-0.18185,-0.12589,2163.751367106,-1669.17283,-0.23815,-0.16712
29998,30181,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,OALVPKKDSQSAOE-UHFFFAOYSA-N,-2.998,325.97191,-53.05482,580.40113,6.60722,-1480.79106,-0.23844,-0.16383,-1480.83923,-0.24388,-0.16581,2665.120099786,-1213.07398,-0.22903,-0.15387
29999,30182,c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,OAZIBFUEIRQIJK-UHFFFAOYSA-N,-3.156,257.89542,-25.64308,462.31947,5.63815,-1065.9682,-0.20919,-0.15336,-1065.9908,-0.21401,-0.15586,1719.303486217,-1216.27418,-0.21117,-0.14162
30000,30183,c1cccc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,OCRDNYRJTQIXCG-UHFFFAOYSA-N,-4.431,322.59895,-31.57906,585.50417,6.6491,-2162.43209,-0.2417,-0.16235,-2162.46116,-0.24227,-0.16093,3213.101681871,-1136.85655,-0.18116,-0.11907
30001,30184,Oc1cc(O)c(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,OFRQVZQYPPLOLL-UHFFFAOYSA-N,-2.835,326.23355,-30.91372,557.97978,6.42321,-2162.44716,-0.24548,-0.1675,-2162.47555,-0.24711,-0.16341,3104.388507304,-2785.84594,-0.26105,-0.18223
30002,30185,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,OGIAEYBFLMJHFV-UHFFFAOYSA-N,-2.697,345.79818,-63.08889,608.4313,6.83726,-1669.17239,-0.23804,-0.16713,-1669.23089,-0.24299,-0.16965,3180.878621577,-916.80996,-0.1686,-0.10496
30003,30186,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,OIHOYOPDDSQMMY-UHFFFAOYSA-N,-0.66,271.24082,-22.18738,484.76901,5.82239,-1213.07372,-0.22904,-0.15389,-1213.09264,-0.23457,-0.15545,1853.361467556,-1142.28942,-0.15458,-0.09123
30004,30187,Fc1cc(F)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,OLHOJGPJFLYGJR-UHFFFAOYSA-N,-4.563,271.35567,-42.68403,484.0367,5.81638,-1216.27416,-0.21114,-0.14159,-1216.31663,-0.21772,-0.14756,2004.242724846,-1481.98922,-0.18698,-0.14551
30005,30188,c1c(N)c(N)cc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,OOZYMEXOICGLLP-UHFFFAOYSA-N,-3.718,284.60736,-42.45869,502.44051,5.96741,-1136.85615,-0.18109,-0.11906,-1136.89845,-0.188,-0.1321,1994.474429103,-2047.12868,-0.18562,-0.14284
30006,30189,O=S(=O)(O)c1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,OUFBIPZYDRKCOH-UHFFFAOYSA-N,-3.122,352.87257,-39.42948,631.6568,7.02786,-2785.84588,-0.26101,-0.18225,-2785.88455,-0.25208,-0.17252,4230.733533885,-1248.62764,-0.12633,-0.08151
30007,30190,Oc1cc(O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,OVNVEWFRMJWMRR-UHFFFAOYSA-N,-3.484,252.80251,-26.51078,455.30933,5.58062,-916.80994,-0.16858,-0.10494,-916.83651,-0.17283,-0.10987,1461.999543109,-2787.04499,-0.21787,-0.15653
30008,30191,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,PAMYJPGPPVJEIE-UHFFFAOYSA-N,-2.21,267.61088,-44.19265,478.00761,5.7669,-1142.28942,-0.15458,-0.09128,-1142.3364,-0.16398,-0.10216,1898.187702438,-1067.12722,-0.1586,-0.09698
30009,30192,c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,PDAIJVGZYRVOMT-UHFFFAOYSA-N,-0.715,317.78302,-45.93197,581.43768,6.61573,-1481.98883,-0.187,-0.14551,-1482.0307,-0.18805,-0.14603,2758.165628875,-1214.269,-0.17368,-0.1053
30010,30193,c1c(F)cc(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,PKYQQUNNVDLKML-UHFFFAOYSA-N,-4.592,382.2385,-78.94189,752.99774,8.02368,-2047.12866,-0.18561,-0.14284,-2047.20506,-0.18911,-0.14612,4390.662224177,-1082.7174,-0.13956,-0.08781
30011,30194,c1cc(N)cc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,PLXQMQHMFVAHIY-UHFFFAOYSA-N,-4.331,300.37376,-50.22109,523.12267,6.13715,-1248.62758,-0.12636,-0.08149,-1248.68282,-0.1406,-0.09818,2386.226275615,-1313.41478,-0.1788,-0.11447
30012,30195,c1cc(N)cc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,PNHCIEMGVHZBBK-UHFFFAOYSA-N,-4.281,361.33788,-40.90947,618.94669,6.92356,-2787.04484,-0.21787,-0.15652,-2787.08826,-0.20653,-0.14761,4288.940648756,-1142.28468,-0.15808,-0.09454
30013,30196,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,POMPCJMCPUGAER-UHFFFAOYSA-N,-3.176,262.69912,-37.36581,469.9082,5.70043,-1067.12723,-0.1586,-0.09697,-1067.16625,-0.16566,-0.10601,1739.579790084,-2787.05969,-0.20998,-0.16142
30014,30197,Fc1cc(F)cc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,POVFRNWDXGFDQA-UHFFFAOYSA-N,-4.653,269.64836,-22.46918,481.27436,5.79371,-1214.26916,-0.17367,-0.10529,-1214.28925,-0.17552,-0.10662,1920.178639563,-1313.42443,-0.17927,-0.11217
30015,30198,c1cccc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,PRAIHJHUJLCJPW-UHFFFAOYSA-N,-2.98,279.3229,-43.0324,496.29278,5.91696,-1082.71721,-0.13955,-0.08779,-1082.76364,-0.15284,-0.0988,1892.242543239,-1670.37261,-0.19086,-0.14056
30016,30199,O=C(O)c1cccc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,PROCFMOSLFTEDI-UHFFFAOYSA-N,-3.165,276.43635,-25.45112,491.89452,5.88087,-1313.41472,-0.17882,-0.11448,-1313.43988,-0.17742,-0.11226,2057.947492121,-1214.27043,-0.17806,-0.11608
30017,30200,c1c(O)c(O)cc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,PUNUJAHMXBNKHV-UHFFFAOYSA-N,-3.208,268.09196,-41.92212,477.86624,5.76574,-1142.28472,-0.15806,-0.09451,-1142.32962,-0.16535,-0.10475,1882.420152382,-1027.42342,-0.15128,-0.09358
30018,30201,O=C(O)c(c1)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,PYVRYHHCPDYMOZ-UHFFFAOYSA-N,-3.768,363.82507,-38.86727,657.27767,7.23813,-2787.05964,-0.20998,-0.16144,-2787.10074,-0.19937,-0.14884,4088.636745026,-1858.7416,-0.19503,-0.15351
30019,30202,Fc1cc(F)c(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,QALVWQYIBIAEDJ-UHFFFAOYSA-N,-4.648,275.87608,-22.9078,491.50201,5.87764,-1313.42446,-0.17929,-0.11219,-1313.44522,-0.17802,-0.11124,2051.176801846,-1193.31845,-0.12738,-0.08221
30020,30203,Oc1cc(O)cc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,QCYOWLLUAUCBER-UHFFFAOYSA-N,-3.276,342.4971,-61.75301,670.83188,7.34937,-1670.3723,-0.19081,-0.14058,-1670.43252,-0.19335,-0.1385,3233.228503321,-1214.27215,-0.17774,-0.11279
30021,30204,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,QDMXLAPDXHBECD-UHFFFAOYSA-N,-0.929,270.42966,-24.64751,482.53277,5.80404,-1214.27055,-0.17805,-0.11608,-1214.29461,-0.17809,-0.1162,1893.104858355,-1217.45551,-0.14643,-0.10291
30022,30205,c1cc(N)c(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,QEMFCQOCTWPZCF-UHFFFAOYSA-N,-4.25,269.51747,-32.93439,481.10784,5.79234,-1027.42339,-0.15122,-0.09347,-1027.45783,-0.16212,-0.10424,1760.384095254,-1670.37042,-0.19078,-0.14854
30023,30206,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,QFNRWOQTLOBBLW-UHFFFAOYSA-N,-0.51,358.47188,-64.75652,703.20528,7.61505,-1858.74135,-0.19505,-0.15349,-1858.80319,-0.19274,-0.15187,3802.856709942,-1115.12008,-0.17387,-0.11201
30024,30207,c1cccc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,QFYFEALAFUMTCS-UHFFFAOYSA-N,-3.266,293.35583,-50.44469,520.65399,6.11689,-1193.31847,-0.12735,-0.08222,-1193.37277,-0.14356,-0.09666,2209.786182487,-1481.9812,-0.18589,-0.13619
30025,30208,c1c(F)cc(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,QGXYIWVFWQHXOD-UHFFFAOYSA-N,-4.605,269.31071,-22.39239,479.62743,5.78019,-1214.27228,-0.17776,-0.11276,-1214.29218,-0.17821,-0.11422,1893.804986643,-1481.986,-0.18339,-0.12921
30026,30209,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,QLCKXZGGUKRKNW-UHFFFAOYSA-N,-2.738,269.52069,-39.32084,478.14892,5.76806,-1217.45559,-0.14644,-0.10292,-1217.49549,-0.15731,-0.11223,2072.409415194,-1138.02616,-0.14052,-0.09078
30027,30210,c1cc(N)c(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,QNOGOTMKZWOPHT-UHFFFAOYSA-N,-3.78,340.71958,-56.34256,645.90113,7.14476,-1670.37019,-0.19079,-0.14855,-1670.42325,-0.19085,-0.14844,3248.492656246,-1027.4182,-0.14967,-0.09142
30028,30211,c1ccc(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,QNWGYWBWTOPPRF-UHFFFAOYSA-N,-3.827,263.63466,-24.01236,470.71958,5.70709,-1115.12011,-0.17387,-0.112,-1115.14181,-0.1769,-0.11448,1737.147442908,-1540.23741,-0.19225,-0.12682
30029,30212,Nc1c(N)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,QOBURZJBEHFHNI-UHFFFAOYSA-N,-4.203,318.78417,-50.25351,568.00655,6.5055,-1481.98068,-0.18587,-0.13617,-1482.0304,-0.186,-0.13517,2723.157071712,-2787.05561,-0.20475,-0.15874
30030,30213,c1cc(F)cc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,QSOLEVXSBRCRIB-UHFFFAOYSA-N,-4.549,320.8926,-52.11531,609.38823,6.84511,-1481.98556,-0.18338,-0.12924,-1482.03611,-0.18738,-0.13336,2737.408575721,-1027.41625,-0.14718,-0.09651
30031,30214,Nc1c(N)c(N)cc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,QTXVNEJNSOTCHI-UHFFFAOYSA-N,-3.943,286.08259,-42.63626,516.92343,6.08627,-1138.02622,-0.14052,-0.09076,-1138.07132,-0.15252,-0.10203,2043.085760004,-3410.47034,-0.21941,-0.17082
30032,30215,c1c(N)cc(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,QWWFICFCUKZQEW-UHFFFAOYSA-N,-3.76,269.23804,-31.59996,480.0601,5.78374,-1027.4182,-0.14971,-0.0914,-1027.45217,-0.15628,-0.10312,1751.7046329,-1670.35761,-0.18963,-0.1433
30033,30216,Fc1c(F)cc(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,QXIBQJFSZFPZIO-UHFFFAOYSA-N,-4.352,290.74931,-28.27842,511.00584,6.03771,-1540.23736,-0.19224,-0.12682,-1540.26471,-0.18903,-0.12371,2227.868737655,-4033.85562,-0.22352,-0.18022
30034,30217,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,QYTMIFNDGJBQGH-UHFFFAOYSA-N,-0.656,363.07876,-34.65618,647.23879,7.15574,-2787.0556,-0.20466,-0.15866,-2787.08931,-0.1983,-0.15487,4177.20640559,-1015.96848,-0.1715,-0.10691
30035,30218,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,QZEHITBFMMLCBL-UHFFFAOYSA-N,-0.65,268.32725,-31.48097,477.34076,5.76143,-1027.41619,-0.14719,-0.09646,-1027.45019,-0.15472,-0.1057,1754.381757573,-2787.05444,-0.2152,-0.169
30036,30219,c1cccc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,QZNQNEJOBLADNC-UHFFFAOYSA-N,-3.61,400.44137,-42.88924,719.69806,7.7504,-3410.47044,-0.21943,-0.17087,-3410.51348,-0.20623,-0.15982,5217.505014906,-1313.41648,-0.17951,-0.1115
30037,30220,Oc1c(O)cc(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,RAKHENAQYWUIAP-UHFFFAOYSA-N,-3.37,336.70264,-57.44679,622.66959,6.95411,-1670.35725,-0.18963,-0.14332,-1670.41412,-0.19178,-0.14432,3271.386971988,-1138.02477,-0.13667,-0.08798
30038,30221,c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,RBZUSHQCHKVRIT-UHFFFAOYSA-N,-3.172,427.6696,-47.7659,736.8444,7.89112,-4033.85551,-0.22353,-0.18022,-4033.90559,-0.20845,-0.1672,6603.714975168,-1082.72364,-0.14111,-0.08659
30039,30222,O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,REDBKSXRZSILGF-UHFFFAOYSA-N,-3.109,257.81337,-24.20781,462.38396,5.63868,-1015.96849,-0.17145,-0.10688,-1015.99175,-0.17471,-0.11145,1605.936073902,-1313.42393,-0.18185,-0.1173
30040,30223,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,RENMMOUGTMGODS-UHFFFAOYSA-N,-2.717,362.87673,-32.69876,665.38523,7.30467,-2787.05428,-0.21521,-0.16902,-2787.08564,-0.20581,-0.1605,4175.492075657,-1082.724,-0.14714,-0.08832
30041,30224,Fc1cccc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,RGGWTTFOIPAFSA-UHFFFAOYSA-N,-4.495,278.11,-25.80288,494.97609,5.90616,-1313.41639,-0.1795,-0.11148,-1313.44068,-0.17736,-0.10891,2039.928812082,-1015.96582,-0.17288,-0.1103
30042,30225,c1c(O)cc(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,RGSTWPMRZNHBKF-UHFFFAOYSA-N,-3.373,286.65023,-46.80871,505.13934,5.98956,-1138.0248,-0.13665,-0.08796,-1138.07435,-0.15023,-0.10124,2041.981650916,-1082.72082,-0.14062,-0.09339
30043,30226,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,RIROWWZAYIXXHH-UHFFFAOYSA-N,-2.968,279.1382,-40.85577,495.72092,5.91227,-1082.72349,-0.14106,-0.08658,-1082.76874,-0.15426,-0.10009,1889.756104748,-1293.59675,-0.18672,-0.12913
30044,30227,Nc1cc(N)cc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,RMCGYWHTPCGHPE-UHFFFAOYSA-N,-4.037,275.64157,-21.71782,490.08053,5.86598,-1313.42398,-0.18186,-0.1173,-1313.44244,-0.18052,-0.11687,2044.864322927,-1138.0273,-0.1356,-0.08252
30045,30228,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,RMPCGNGSXQIPPY-UHFFFAOYSA-N,-3.143,280.2783,-42.72798,498.87115,5.93812,-1082.72383,-0.14716,-0.08828,-1082.76914,-0.15906,-0.10088,1877.213433052,-1142.28648,-0.15519,-0.09295
30046,30229,c1c(N)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,RNUAASKKCXAMHX-UHFFFAOYSA-N,-3.878,259.93217,-27.17618,467.2467,5.67859,-1015.96581,-0.17291,-0.11034,-1015.99315,-0.17467,-0.11243,1584.957204628,-1670.37569,-0.18746,-0.1484
30047,30230,Oc1c(O)c(O)cc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,ROZWCQYYLAAKFM-UHFFFAOYSA-N,-2.677,277.73373,-41.04451,491.93667,5.88121,-1082.7207,-0.14059,-0.0934,-1082.76398,-0.15212,-0.10522,1900.245083296,-1142.28745,-0.15758,-0.09354
30048,30231,Fc1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,RQDWGMXXQBQFBG-UHFFFAOYSA-N,-4.425,300.43807,-47.69915,529.0188,6.18554,-1293.59661,-0.18671,-0.12913,-1293.6438,-0.18402,-0.12614,2225.649408016,-1193.32776,-0.12776,-0.08412
30049,30232,c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,RTBXAVSJLZBZCZ-UHFFFAOYSA-N,-0.702,286.39605,-43.96942,506.15792,5.99792,-1138.02741,-0.13561,-0.08249,-1138.07408,-0.14787,-0.0993,2057.375802193,-3410.46077,-0.23435,-0.1772
30050,30233,Fc1ccc(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,RTDPFYODMHCKRJ-UHFFFAOYSA-N,-4.396,265.82845,-39.53546,473.02997,5.72605,-1142.2865,-0.15519,-0.09294,-1142.33093,-0.16268,-0.10325,1918.629670626,-1138.01734,-0.14227,-0.08504
30051,30234,O=C(O)c(c1)ccc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,RVGUBCUCLCHYMP-UHFFFAOYSA-N,-3.009,341.22694,-55.7141,656.65427,7.23301,-1670.37561,-0.18746,-0.14836,-1670.42852,-0.18981,-0.14682,3220.738132889,-2163.65287,-0.20781,-0.14116
30052,30235,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,RWHDHHYXMHKFCK-UHFFFAOYSA-N,-0.465,267.82485,-41.03364,477.34411,5.76145,-1142.28751,-0.15763,-0.09355,-1142.33035,-0.16502,-0.10394,1885.775444426,-3410.46849,-0.22096,-0.17719
30053,30236,c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,RZDBQMIUSHPQBJ-UHFFFAOYSA-N,-3.018,292.76338,-45.48867,513.98709,6.06217,-1193.32787,-0.12776,-0.08414,-1193.37661,-0.14172,-0.09965,2226.304928196,-1412.56431,-0.18263,-0.11573
30054,30237,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,RZFWYFNCVCQZBQ-UHFFFAOYSA-N,-3.021,403.19657,-47.12638,706.60388,7.64294,-3410.46075,-0.23438,-0.17719,-3410.5106,-0.21671,-0.16295,5327.367212402,-2163.65433,-0.20617,-0.14096
30055,30238,c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,SBIAPUGJTIMBFH-UHFFFAOYSA-N,-3.179,285.69643,-44.0502,511.86847,6.04479,-1138.01741,-0.14228,-0.08505,-1138.06428,-0.15215,-0.09762,2044.720568907,-1217.44156,-0.15152,-0.09017
30056,30239,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,SCPBPUPZCAWNFI-UHFFFAOYSA-N,-0.515,338.12218,-40.9207,610.30107,6.8526,-2163.65286,-0.20782,-0.14116,-2163.69425,-0.19792,-0.13209,3040.371487454,-2787.06253,-0.21542,-0.16236
30057,30240,Oc1ccc(O)c(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,SDYJPSSRPCAPEX-UHFFFAOYSA-N,-3.389,394.17757,-35.62622,676.39558,7.39503,-3410.46848,-0.22091,-0.1771,-3410.50325,-0.20882,-0.16509,5347.017901674,-1293.61015,-0.17107,-0.12911
30058,30241,c1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,SEVYBKOLHVUMRQ-UHFFFAOYSA-N,-4.827,281.9021,-22.61405,500.26631,5.94957,-1412.56424,-0.18265,-0.11575,-1412.58439,-0.1797,-0.11329,2208.141163105,-1293.59981,-0.17297,-0.14231
30059,30242,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,SGCIRQQTLORHEA-UHFFFAOYSA-N,-2.771,337.37526,-40.24698,586.85551,6.66019,-2163.65428,-0.20614,-0.14097,-2163.69443,-0.1976,-0.1337,3054.454266649,-1858.75111,-0.18658,-0.14733
30060,30243,c1ccc(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,SHEJQFXTRRYVEH-UHFFFAOYSA-N,-4.002,270.97899,-45.84266,481.00565,5.7915,-1217.44157,-0.15153,-0.09016,-1217.49313,-0.1599,-0.10087,2065.063995232,-1214.27176,-0.17727,-0.11375
30061,30244,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,SOZKEMJIWIQRHK-UHFFFAOYSA-N,-0.918,362.55831,-33.68255,655.0184,7.21959,-2787.0625,-0.21541,-0.16233,-2787.0952,-0.2053,-0.15178,4129.6901853,-972.11646,-0.15988,-0.09843
30062,30245,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,SQCVKVGHSFETGE-UHFFFAOYSA-N,-0.801,296.08132,-35.16294,534.25638,6.22852,-1293.61003,-0.17107,-0.12911,-1293.64198,-0.18017,-0.13463,2289.491843481,-3410.47246,-0.22814,-0.17838
30063,30246,c1c(F)ccc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,SRGQMMJCWGZMLJ-UHFFFAOYSA-N,-4.706,297.00539,-35.87589,552.4268,6.37764,-1293.59955,-0.17302,-0.1423,-1293.6336,-0.18132,-0.14264,2275.308837634,-2787.04915,-0.20754,-0.15638
30064,30247,c1c(N)ccc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,STHZOLNZMRLLJK-UHFFFAOYSA-N,-4.245,358.84128,-66.05188,700.70532,7.59453,-1858.75079,-0.18653,-0.14732,-1858.81383,-0.18848,-0.14849,3811.043931145,-1193.31556,-0.1333,-0.08992
30065,30248,c1c(O)ccc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,SUBHHKAKPBVAEB-UHFFFAOYSA-N,-3.497,269.26822,-22.51336,479.47893,5.77897,-1214.27198,-0.17728,-0.11375,-1214.29202,-0.17778,-0.11528,1894.983038609,-1138.02419,-0.13164,-0.08403
30066,30249,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,SWOGOQVCOPHIDE-UHFFFAOYSA-N,-2.683,261.19669,-30.96207,468.30488,5.68727,-972.11664,-0.15989,-0.09841,-972.14828,-0.16728,-0.10626,1606.498557376,-1082.71967,-0.14365,-0.0866
30067,30250,Fc1cccc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,SYDHWHLRWLWWEU-UHFFFAOYSA-N,-4.44,402.14207,-40.47241,716.96008,7.72793,-3410.47238,-0.22814,-0.17835,-3410.51378,-0.21335,-0.16401,5223.753216956,-1142.28696,-0.15786,-0.09494
30068,30251,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,SZENYHKNQQSROW-UHFFFAOYSA-N,-2.708,368.58381,-43.11074,694.96455,7.54742,-2787.04899,-0.20751,-0.15638,-2787.09313,-0.19902,-0.14949,4114.131815486,-1293.59551,-0.17633,-0.12456
30069,30252,Fc1ccc(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,TUOJHKTZSFOVIM-UHFFFAOYSA-N,-4.465,291.95164,-45.4366,519.31449,6.1059,-1193.31555,-0.13335,-0.08994,-1193.36453,-0.14463,-0.10153,2212.557811349,-1027.41831,-0.14834,-0.09894
30070,30253,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,UAUXPKYGELCYLP-UHFFFAOYSA-N,-2.706,286.34919,-44.67787,505.90445,5.99584,-1138.02433,-0.13164,-0.08398,-1138.07364,-0.1466,-0.10002,2051.591037963,-2787.0688,-0.21982,-0.15438
30071,30254,Fc1c(F)c(F)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,UCWKTIYZCMITMV-UHFFFAOYSA-N,-4.86,277.91275,-39.22309,492.68306,5.88734,-1082.71946,-0.14363,-0.08662,-1082.76235,-0.15181,-0.10114,1893.044113906,-1481.9897,-0.17869,-0.1406
30072,30255,c1cc(N)cc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,UCZIJEHXQFNJTI-UHFFFAOYSA-N,-3.767,268.05831,-44.9584,478.53498,5.77123,-1142.28691,-0.15789,-0.09496,-1142.33356,-0.16577,-0.10404,1881.644411619,-1067.12919,-0.15871,-0.10824
30073,30256,Nc1c(N)cc(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,UDMCHHSJKBRBIU-UHFFFAOYSA-N,-3.785,297.51246,-39.71691,540.38736,6.27884,-1293.59541,-0.17637,-0.12457,-1293.63365,-0.1803,-0.1293,2275.379246215,-1067.13488,-0.15728,-0.10542
30074,30257,Fc1cccc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,UERKOEOYJHNZFU-UHFFFAOYSA-N,-4.474,267.6095,-32.98831,475.58529,5.74702,-1027.4183,-0.14837,-0.09895,-1027.4524,-0.15794,-0.10772,1769.765939809,-1142.29007,-0.15176,-0.10409
30075,30258,Fc1cc(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,ULBWDKWVDCGIQX-UHFFFAOYSA-N,-4.293,377.3782,-50.09339,660.87292,7.26763,-2787.06886,-0.2198,-0.15439,-2787.11995,-0.20394,-0.14033,4012.415957526,-1138.02495,-0.13687,-0.08396
30076,30259,Oc1c(O)c(O)cc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,ULOIOCRFMIRRPB-UHFFFAOYSA-N,-2.852,319.76211,-45.03103,603.86181,6.79976,-1481.98921,-0.17864,-0.14057,-1482.03134,-0.18485,-0.14381,2741.624884782,-1293.59385,-0.17966,-0.13517
30077,30260,Fc1c(F)cc(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,ULUGOOLGLVZMJX-UHFFFAOYSA-N,-4.763,261.70748,-39.24932,468.61713,5.68983,-1067.12918,-0.1587,-0.10819,-1067.17034,-0.16716,-0.11428,1738.294653584,-1067.13743,-0.15524,-0.10947
30078,30261,Nc1cc(N)c(N)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,UOBDIYQAMRHVQR-UHFFFAOYSA-N,-3.814,260.68108,-34.71051,466.02737,5.66858,-1067.13489,-0.15724,-0.10544,-1067.17136,-0.16594,-0.11399,1761.399483627,-1481.99243,-0.19861,-0.14441
30079,30262,Fc1c(F)ccc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,UTIMLGBTOVUGMO-UHFFFAOYSA-N,-4.614,265.75145,-41.09602,473.34028,5.72859,-1142.29012,-0.15176,-0.1041,-1142.33292,-0.16163,-0.11325,1896.997878882,-2163.65475,-0.20621,-0.13916
30080,30263,c1cc(S(=O)(=O)O)cc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,UTUUGOUCTBDKBF-UHFFFAOYSA-N,-0.853,286.98828,-46.19057,506.94044,6.00434,-1138.02505,-0.13684,-0.08393,-1138.07528,-0.15022,-0.09919,2038.245102934,-1105.20661,-0.16983,-0.12616
30081,30264,Nc1c(N)c(N)cc(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,UWDXUQMGMXURQD-UHFFFAOYSA-N,-3.864,296.50209,-42.11148,549.02094,6.34969,-1293.5936,-0.17958,-0.13518,-1293.6349,-0.18149,-0.1304,2275.442791469,-1082.72489,-0.14338,-0.08777
30082,30265,c1c(O)c(O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,UZCLAFJLWXJCLG-UHFFFAOYSA-N,-3.492,259.68816,-28.61057,463.53505,5.64813,-1067.13747,-0.15525,-0.10951,-1067.16524,-0.16316,-0.11496,1775.219145313,-2163.66299,-0.201,-0.13909
30083,30266,Nc1cccc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,VBKBXUSEIKELET-UHFFFAOYSA-N,-3.829,319.54182,-55.62666,555.02141,6.39893,-1481.99198,-0.19859,-0.1444,-1482.04497,-0.19264,-0.13718,2664.262587972,-1217.44713,-0.15088,-0.10238
30084,30267,c1c(O)c(O)cc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,VFVRICMMXMKYIL-UHFFFAOYSA-N,-3.226,330.10784,-38.64038,595.9682,6.73498,-2163.65484,-0.20621,-0.13915,-2163.69456,-0.19657,-0.12952,3114.032473286,-1858.75238,-0.18932,-0.14396
30085,30268,Fc1c(F)ccc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,VHEDPLBBGUALNL-UHFFFAOYSA-N,-4.709,275.1084,-31.02361,505.90197,5.99582,-1105.20666,-0.16981,-0.12616,-1105.23714,-0.17635,-0.1269,1851.932104922,-1670.37986,-0.18444,-0.14287
30086,30269,Nc1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,VIUIAGCZTJDMNI-UHFFFAOYSA-N,-3.985,278.61538,-39.67294,494.71642,5.90402,-1082.72471,-0.14335,-0.08774,-1082.76777,-0.15597,-0.10161,1897.751359199,-1142.28367,-0.1519,-0.09046
30087,30270,c1cccc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,VKVHVBPOZWHTQL-UHFFFAOYSA-N,-3.283,331.25213,-37.39823,581.80186,6.61872,-2163.66298,-0.20099,-0.13907,-2163.70085,-0.19144,-0.13024,3058.445178988,-1313.42443,-0.17796,-0.10982
30088,30271,O=C(O)c1c(C(=O)O)ccc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,VMKLTGZDYLTJLQ-UHFFFAOYSA-N,-2.975,271.13487,-45.63347,482.01701,5.7998,-1217.44721,-0.15086,-0.10241,-1217.49584,-0.1609,-0.11242,2043.03095787,-1193.32661,-0.13511,-0.08044
30089,30272,Nc1c(N)ccc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,VMXVPTGMZIDZOK-UHFFFAOYSA-N,-3.987,361.23102,-65.03121,694.21972,7.5413,-1858.75204,-0.18928,-0.14395,-1858.81466,-0.19135,-0.14372,3777.029288072,-1482.00224,-0.19039,-0.1425
30090,30273,Fc1ccc(F)c(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,VQXDFEZPJPGASO-UHFFFAOYSA-N,-4.528,341.76529,-57.43227,637.74951,7.07787,-1670.37961,-0.1844,-0.14286,-1670.43333,-0.18825,-0.14574,3254.974231547,-1082.72049,-0.13949,-0.08975
30091,30274,c1c(N)c(N)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,VVAGOIXQADEJDC-UHFFFAOYSA-N,-4.126,267.35703,-41.72639,476.54292,5.75488,-1142.28368,-0.15193,-0.09053,-1142.32991,-0.16025,-0.10301,1897.577123189,-1142.28296,-0.15717,-0.09818
30092,30275,Fc1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,VVHQKJWNWFHRQK-UHFFFAOYSA-N,-4.587,276.60115,-22.87106,492.5214,5.88601,-1313.42442,-0.17792,-0.10977,-1313.44482,-0.17753,-0.10865,2057.364027632,-1115.12511,-0.17627,-0.11318
30093,30276,O=C(O)c1ccc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,VXVMWHKWWDCDAX-UHFFFAOYSA-N,-2.653,294.12064,-47.75766,517.12755,6.08795,-1193.32669,-0.13513,-0.08046,-1193.37829,-0.14787,-0.0969,2213.067778427,-3410.4604,-0.22764,-0.1684
30094,30277,Fc1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,VZSJKNRHWAVXAO-UHFFFAOYSA-N,-4.277,320.95346,-49.87117,567.23911,6.4992,-1482.00184,-0.19037,-0.14251,-1482.04812,-0.18984,-0.1399,2682.222863842,-4033.8539,-0.2301,-0.18746
30095,30278,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,WCQUPFGYVWSLKJ-UHFFFAOYSA-N,-0.786,278.2459,-41.96391,493.31636,5.89253,-1082.72033,-0.1395,-0.0897,-1082.76544,-0.15184,-0.10312,1894.190728557,-3410.4642,-0.22549,-0.16994
30096,30279,Fc1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,WEEBTZDPKVUCLI-UHFFFAOYSA-N,-4.376,266.84189,-46.58501,476.69446,5.75612,-1142.28295,-0.15717,-0.09818,-1142.3331,-0.16517,-0.10536,1897.409475589,-1217.45348,-0.15042,-0.10413
30097,30280,Fc1c(F)c(F)cc(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,WETBVKLNNMDFNR-UHFFFAOYSA-N,-4.604,264.62631,-23.88564,473.61538,5.73085,-1115.1251,-0.17625,-0.11314,-1115.14731,-0.17739,-0.11507,1739.138626127,-1214.26692,-0.17559,-0.10796
30098,30281,O=C(O)c1cccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,WEYSIIKHEQTEBC-UHFFFAOYSA-N,-3.366,408.41076,-51.97131,750.2827,8.0014,-3410.4604,-0.22761,-0.16842,-3410.51465,-0.21394,-0.15555,5275.861468284,-2163.64423,-0.2112,-0.14836
30099,30282,c1cc(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,WHPWQBDICURTIT-UHFFFAOYSA-N,-4.043,438.55402,-43.37899,703.11418,7.6143,-4033.85383,-0.23007,-0.18753,-4033.89863,-0.21943,-0.177,6574.943674597,-1082.71802,-0.14747,-0.095
30100,30283,Oc1cc(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,WKFWNCNPGUIPNS-UHFFFAOYSA-N,-2.658,405.29903,-46.7148,757.98053,8.06458,-3410.4641,-0.22549,-0.17,-3410.51134,-0.21204,-0.15715,5229.492000441,-972.11657,-0.15999,-0.1001
30101,30284,c1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,WOCNUQYFODATSO-UHFFFAOYSA-N,-4.417,270.45983,-43.1526,480.92114,5.79081,-1217.45349,-0.15045,-0.10418,-1217.49694,-0.15993,-0.11158,2049.986999372,-1481.98994,-0.1811,-0.12862
30102,30285,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,WOQGUMPAJZVNFR-UHFFFAOYSA-N,-0.475,271.57984,-25.66519,485.26781,5.82648,-1214.26697,-0.17556,-0.10794,-1214.29104,-0.17552,-0.1075,1898.105543088,-1027.41999,-0.15154,-0.094
30103,30286,c1ccc(F)c(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,WSRWRXNMLUBVFX-UHFFFAOYSA-N,-4.497,329.25769,-36.55257,607.11179,6.82643,-2163.64426,-0.21116,-0.14834,-2163.68091,-0.1997,-0.13933,3129.444514805,-1142.29935,-0.15719,-0.11196
30104,30287,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,WSSJOJIQSDYPCJ-UHFFFAOYSA-N,-2.195,277.64918,-41.32918,492.24233,5.88372,-1082.71776,-0.14748,-0.09499,-1082.75997,-0.15664,-0.10415,1881.97737344,-1115.1206,-0.17274,-0.10679
30105,30288,Oc1c(O)c(O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,WTXFRXYSSCWKDU-UHFFFAOYSA-N,-3.331,261.12321,-28.9019,467.95126,5.68437,-972.11683,-0.16004,-0.1001,-972.14621,-0.16747,-0.10781,1611.898789451,-1138.01733,-0.13121,-0.08626
30106,30289,Oc1ccc(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,WTXPVFSFUKJUMV-UHFFFAOYSA-N,-3.354,319.966,-49.82752,578.93032,6.59515,-1481.98967,-0.18106,-0.12859,-1482.03772,-0.18584,-0.13305,2721.453065054,-1138.01955,-0.14434,-0.08413
30107,30290,Nc1c(N)cc(N)c(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,WUXSERGRHBPGFV-UHFFFAOYSA-N,-4.002,271.31885,-36.82149,485.13479,5.82539,-1027.41996,-0.15156,-0.09401,-1027.45874,-0.16132,-0.10517,1739.02063759,-1293.6106,-0.17918,-0.12841
30108,30291,Nc1cc(N)cc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,WXPUKHRHWYHNQB-UHFFFAOYSA-N,-3.907,263.12589,-32.07088,468.02503,5.68497,-1142.29936,-0.15719,-0.11196,-1142.33093,-0.16279,-0.11549,1929.249525819,-1082.71633,-0.14139,-0.08543
30109,30292,c1c(O)c(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,WYFBHKGWRUDQBX-UHFFFAOYSA-N,-2.851,264.21619,-25.02626,473.74845,5.73194,-1115.12058,-0.17272,-0.10677,-1115.14492,-0.17436,-0.10875,1753.003699832,-1540.23063,-0.18529,-0.12341
30110,30293,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,WZAVHKGMYLWBMM-UHFFFAOYSA-N,-0.765,284.33756,-45.42198,500.96051,5.95527,-1138.01737,-0.13119,-0.08626,-1138.06483,-0.14568,-0.0987,2061.395369452,-1214.27531,-0.17841,-0.11085
30111,30294,Oc1c(O)ccc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,XCZOTXCNAIXBDN-UHFFFAOYSA-N,-3.381,285.78029,-44.95316,503.73092,5.978,-1138.01957,-0.14431,-0.08414,-1138.06755,-0.15312,-0.09837,2044.224391654,-1015.96869,-0.17152,-0.10758
30112,30295,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,XDGFMBQYFWKQSD-UHFFFAOYSA-N,-2.716,300.4278,-40.98109,535.71756,6.24051,-1293.61023,-0.17923,-0.12842,-1293.64812,-0.18401,-0.13098,2240.578349975,-1067.12685,-0.15882,-0.09743
30113,30296,c1c(F)cc(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,XDWUIDDXLAQRHB-UHFFFAOYSA-N,-4.676,279.16941,-42.33165,495.56668,5.911,-1082.71622,-0.14141,-0.08545,-1082.76322,-0.15404,-0.09556,1893.36287839,-1293.60968,-0.17963,-0.13031
30114,30297,Nc1cc(N)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,XKMKALREMWOXSN-UHFFFAOYSA-N,-4.248,299.55176,-39.37353,528.7429,6.18327,-1540.23056,-0.18532,-0.1234,-1540.2707,-0.18151,-0.12162,2145.166815388,-2787.07999,-0.2143,-0.15138
30115,30298,O=C(O)c1cccc(c12)C(=O)c3c(C2=O)cc(C(=O)O)c(c3C)C(=O)O,XNYBHYSRBDNZDH-UHFFFAOYSA-N,-3.184,271.43694,-24.85855,485.63998,5.82954,-1214.2756,-0.17842,-0.11087,-1214.30003,-0.17769,-0.11046,1888.13454021,-1292.61481,-0.14539,-0.09952
30116,30299,Oc1c(O)ccc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,XOGXSANQRPFYBM-UHFFFAOYSA-N,-2.838,257.81524,-24.39824,461.98712,5.63542,-1015.96866,-0.17145,-0.10752,-1015.99211,-0.17478,-0.11185,1603.126165556,-1293.60089,-0.18758,-0.13038
30117,30300,O=S(=O)(O)c(c1)ccc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,XPSRPIKLSYSYTH-UHFFFAOYSA-N,-3.233,262.84529,-36.70136,470.30415,5.70368,-1067.12687,-0.15878,-0.09739,-1067.16584,-0.16561,-0.1067,1743.77083702,-1214.26784,-0.17695,-0.11142
30118,30301,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,XTAJXCLJQHJHCG-UHFFFAOYSA-N,-0.832,300.52279,-40.90213,544.37511,6.31156,-1293.60956,-0.17961,-0.13028,-1293.64803,-0.18354,-0.13358,2242.606050081,-2163.65286,-0.21295,-0.14632
30119,30302,c1cccc(c12)C(=O)c3c(C2=O)cc(F)c(c3C)C(=O)O,XUEZTMXTCCDQJC-UHFFFAOYSA-N,-4.231,370.58617,-46.90693,644.27019,7.13138,-2787.08009,-0.2143,-0.15137,-2787.12853,-0.19905,-0.13608,3992.548638711,-1292.61482,-0.14677,-0.10574
30120,30303,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,XVRGXMRCMIJPGT-UHFFFAOYSA-N,-0.559,274.68787,-43.87755,486.20773,5.8342,-1292.61489,-0.14544,-0.0995,-1292.65984,-0.15683,-0.10943,2222.308217343,-1067.12768,-0.15961,-0.09931
30121,30304,Oc1cc(O)cc(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,XZNMQLFAZKYDHK-UHFFFAOYSA-N,-3.382,299.04892,-46.53177,525.67483,6.15809,-1293.60066,-0.18757,-0.13038,-1293.64539,-0.18594,-0.12954,2229.562151138,-1217.45707,-0.14836,-0.10122
30122,30305,Oc1c(O)c(O)cc(c12)C(=O)c3c(C2=O)cc(O)c(c3C)C(=O)O,YCXLCYUGBSPPJA-UHFFFAOYSA-N,-2.816,271.01042,-25.34497,484.16885,5.81746,-1214.26808,-0.17698,-0.11143,-1214.29308,-0.17639,-0.1109,1893.408970981,-1482.00159,-0.18563,-0.1411
30123,30306,c1cccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)cc(c3C)C(=O)O,YDURIYVOJBKMHK-UHFFFAOYSA-N,-2.869,329.86875,-31.94253,640.69482,7.10204,-2163.65289,-0.21294,-0.14633,-2163.68381,-0.20255,-0.13685,3143.031461475,-1670.37821,-0.1932,-0.14061
30124,30307,O=S(=O)(O)c(c1)ccc(c12)C(=O)c3c(C2=O)cc(S(=O)(=O)O)c(c3C)C(=O)O,YJSZRGVPPOZTFV-UHFFFAOYSA-N,-0.852,272.94978,-40.68789,482.49364,5.80371,-1292.61487,-0.14671,-0.10569,-1292.65723,-0.1551,-0.1132,2239.352621264,-1115.12537,-0.17379,-0.10916
30125,30308,O=S(=O)(O)c(c1)ccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,YLZMUBOQYARHOV-UHFFFAOYSA-N,-0.81,262.97914,-40.05058,470.87384,5.70835,-1067.12761,-0.15958,-0.0993,-1067.16877,-0.16697,-0.10771,1741.714918706,-2163.64692,-0.20059,-0.14127
30126,30309,c1c(N)ccc(c12)C(=O)c3c(C2=O)c(N)c(N)c(c3C)C(=O)O,YNJHWTJMXJOOCU-UHFFFAOYSA-N,-3.732,269.98989,-42.25039,480.07281,5.78385,-1217.45713,-0.14833,-0.10121,-1217.50101,-0.15929,-0.11,2067.351583104,-1670.37465,-0.19636,-0.14509
30127,30310,Nc1c(N)ccc(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,YNWYQNURXKBWJF-UHFFFAOYSA-N,-3.859,320.64183,-49.52066,557.94683,6.42294,-1482.0011,-0.18549,-0.14106,-1482.04747,-0.18688,-0.14024,2685.818909735,-972.11247,-0.15895,-0.09846
30128,30311,Nc1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)c(N)cc(c3C)C(=O)O,YRGGGKVVPMSRGU-UHFFFAOYSA-N,-3.962,341.45836,-60.47106,653.84531,7.20996,-1670.37798,-0.19315,-0.14063,-1670.4358,-0.19192,-0.13915,3202.330327713,-1082.72213,-0.14465,-0.0907
30129,30312,c1cccc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,YUBWXKQCKBCSRO-UHFFFAOYSA-N,-3.001,262.75363,-22.41775,468.96411,5.69268,-1115.12537,-0.17372,-0.10911,-1115.14549,-0.17617,-0.11297,1752.905173906,-1015.96841,-0.1718,-0.10832
30130,30313,c1cc(O)c(O)c(c12)C(=O)c3c(C2=O)c(O)cc(c3C)C(=O)O,YWCDQVGFLKRKPN-UHFFFAOYSA-N,-3.38,326.92473,-33.01617,592.08615,6.70312,-2163.64688,-0.20058,-0.14125,-2163.68107,-0.19176,-0.13232,3218.48277579,-2163.64191,-0.20673,-0.14613
30131,30314,O=C(O)c1cc(C(=O)O)cc(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,YWCXWVZYPDTYIW-UHFFFAOYSA-N,-3.154,337.58947,-56.44678,626.31957,6.98406,-1670.37434,-0.19629,-0.14508,-1670.42743,-0.19252,-0.13942,3213.63313868,-1540.23413,-0.19362,-0.1267
30132,30315,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,YWDFNZTYZHXKJD-UHFFFAOYSA-N,-0.498,263.01767,-35.43745,471.73017,5.71538,-972.11269,-0.15891,-0.09844,-972.14943,-0.16533,-0.10682,1585.664930321,-2163.6428,-0.2046,-0.1439
30133,30316,O=C(O)c1cccc(c12)C(=O)c3c(C2=O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,YYJODMURCLPCDL-UHFFFAOYSA-N,-3.001,277.61411,-38.57576,492.7379,5.88779,-1082.72186,-0.14464,-0.09069,-1082.76167,-0.15371,-0.10196,1896.794997548,-1142.29205,-0.16132,-0.11313
30134,30317,c1c(F)c(F)c(F)c(c12)C(=O)c3c(C2=O)c(F)cc(c3C)C(=O)O,YYWOUBISTADTCF-UHFFFAOYSA-N,-4.6,257.61985,-23.45398,461.9885,5.63543,-1015.96839,-0.17181,-0.10832,-1015.99033,-0.17552,-0.11267,1612.169358352,-1142.28619,-0.15782,-0.09992
30135,30318,Nc1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,YZLDYYJBMNIEDC-UHFFFAOYSA-N,-3.954,325.8664,-35.19501,601.66449,6.78172,-2163.64184,-0.20674,-0.14614,-2163.67692,-0.19615,-0.13957,3128.160898491,-1481.9749,-0.19758,-0.15366
30136,30319,O=C(O)c(c1)cc(C(=O)O)c(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,ZANBDKJUVZHNBD-UHFFFAOYSA-N,-2.983,291.37989,-29.15673,534.76398,6.23269,-1540.23403,-0.1936,-0.12669,-1540.26272,-0.18957,-0.12433,2266.5341641,-1293.60298,-0.19042,-0.13461
30137,30320,Oc1ccc(O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,ZBDMJBHZNWSRAP-UHFFFAOYSA-N,-3.522,337.756,-47.05402,586.01432,6.65329,-2163.64283,-0.20465,-0.14394,-2163.69171,-0.19369,-0.13505,3064.521956533,-1138.01993,-0.13904,-0.09534
30138,30321,c1cccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ZBPZFQDOWIGTRE-UHFFFAOYSA-N,-0.717,265.23592,-39.71216,473.68906,5.73146,-1142.2921,-0.16131,-0.11312,-1142.33382,-0.16634,-0.11729,1893.721264867,-1217.45858,-0.1546,-0.10945
30139,30322,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)c3c(C2=O)ccc(c3C)C(=O)O,ZGPLUOCNMXQBFG-UHFFFAOYSA-N,-0.736,266.43742,-38.79129,474.76596,5.7403,-1142.28621,-0.15783,-0.09989,-1142.32761,-0.16267,-0.10817,1899.293011209,-3410.46837,-0.22449,-0.17244
30140,30323,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)c3c(C2=O)c(C(=O)O)cc(c3C)C(=O)O,ZNEVONIVPOXVRO-UHFFFAOYSA-N,-2.725,316.12612,-47.97349,615.66224,6.8966,-1481.9745,-0.19758,-0.15363,-1482.02075,-0.1951,-0.14811,2741.432857067,-1105.20888,-0.17006,-0.12548
30141,30324,c1cc(F)cc(c12)C(=O)c3c(C2=O)c(F)c(F)c(c3C)C(=O)O,ZRRHPGKOFUKMKV-UHFFFAOYSA-N,-4.642,299.29196,-45.87694,526.00161,6.16077,-1293.60276,-0.19041,-0.13459,-1293.64703,-0.1868,-0.13125,2218.550465636,-2787.05968,-0.22401,-0.15965
30142,30325,c1c(O)c(O)cc(c12)C(=O)c3c(C2=O)c(O)c(O)c(c3C)C(=O)O,ZWIUAFXWWNLRIT-UHFFFAOYSA-N,-2.834,285.83266,-44.36886,519.82701,6.1101,-1138.01995,-0.13902,-0.09535,-1138.06677,-0.15031,-0.10545,2036.473398276,-1027.41438,-0.15291,-0.09553
30143,30326,c1c(N)c(N)c(N)c(c12)C(=O)c3c(C2=O)cc(N)c(c3C)C(=O)O,ZXCNSUIGBWUJCM-UHFFFAOYSA-N,-3.881,268.13303,-36.8369,475.73459,5.74824,-1217.45858,-0.15461,-0.10943,-1217.49485,-0.16027,-0.11352,2072.851598964,-1027.41611,-0.14961,-0.08999
30144,30327,O=S(=O)(O)c1cccc(c12)C(=O)c3c(C2=O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ZXLZSHMFZSZQGB-UHFFFAOYSA-N,-0.733,399.63344,-38.06531,748.80164,7.98925,-3410.46827,-0.22451,-0.17245,-3410.50565,-0.21177,-0.1608,5286.923581198,-1858.74333,-0.20529,-0.15094
30145,30328,c1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CLUJUHKDUCGAKY-UHFFFAOYSA-N,-3.4,274.76385,-30.77843,488.04809,5.8493,-1105.20888,-0.17005,-0.12552,-1105.23957,-0.17687,-0.12574,1843.640846928,-1082.72107,-0.13862,-0.08849
30146,30329,c1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,AAGYLXWOPPDZRJ-UHFFFAOYSA-N,-3.549,368.31647,-46.32802,670.1585,7.34384,-2787.05982,-0.22408,-0.15968,-2787.10837,-0.20686,-0.1443,4103.363784041,-1105.20991,-0.17152,-0.12043
30147,30330,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,AAPDBQMFRXJYIS-UHFFFAOYSA-N,-3.321,269.36144,-36.23099,479.58129,5.77981,-1027.41429,-0.15291,-0.09557,-1027.45117,-0.15835,-0.10467,1736.325763162,-3410.46033,-0.2147,-0.16886
30148,30331,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,AAPIWPPOFCBDSQ-UHFFFAOYSA-N,-2.973,270.27749,-38.01507,485.19822,5.82591,-1027.41614,-0.14957,-0.08997,-1027.4551,-0.15918,-0.10051,1739.539562641,-1217.44673,-0.15767,-0.09666
30149,30332,Nc1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,ABKSFDFAHRCSBW-UHFFFAOYSA-N,-3.696,358.71774,-67.53537,675.23784,7.38552,-1858.74311,-0.20527,-0.15093,-1858.81102,-0.19778,-0.14332,3782.583279372,-1067.13398,-0.15537,-0.10641
30150,30333,O=S(=O)(O)c1cccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ACQYRJKBALSBBG-UHFFFAOYSA-N,-1.503,278.00463,-42.03438,492.44155,5.88535,-1082.72087,-0.13863,-0.08847,-1082.76621,-0.15239,-0.10181,1890.822411542,-1142.29002,-0.15466,-0.10237
30151,30334,Oc1c(O)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,AHEZGGFIGQOEBE-UHFFFAOYSA-N,-3.693,274.43787,-30.7383,494.41548,5.90155,-1105.20991,-0.17155,-0.12045,-1105.23887,-0.17856,-0.12596,1869.563563515,-1670.36002,-0.1917,-0.151
30152,30335,c1ccc(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,AIFNADLMMJITQJ-UHFFFAOYSA-N,-4.133,391.27738,-34.86658,725.96784,7.80185,-3410.46011,-0.21467,-0.16885,-3410.49442,-0.20655,-0.16016,5287.512526747,-1142.28939,-0.15616,-0.10905
30153,30336,Nc1cc(N)cc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,AIKPCGFXGGWLIY-UHFFFAOYSA-N,-3.524,271.13382,-38.99747,480.99447,5.79141,-1217.44675,-0.15768,-0.09667,-1217.4884,-0.16196,-0.10516,2052.832442886,-2787.06236,-0.21968,-0.16064
30154,30337,Fc1cc(F)cc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,AQFFSHXWFXFUJF-UHFFFAOYSA-N,-4.696,260.54856,-35.47426,465.44633,5.66381,-1067.134,-0.15533,-0.10637,-1067.17048,-0.16437,-0.11491,1758.550449216,-1481.98634,-0.18214,-0.1507
30155,30338,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,BBXDZZBRKWHLFO-UHFFFAOYSA-N,-3.46,266.38321,-45.07516,475.50504,5.74636,-1142.29001,-0.15463,-0.10236,-1142.33838,-0.16484,-0.11171,1894.873018292,-1142.29024,-0.1527,-0.10434
30156,30339,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,BBZLZAXOXDFIEB-UHFFFAOYSA-N,-1.552,335.41571,-54.27883,666.59427,7.31459,-1670.35969,-0.19169,-0.151,-1670.40981,-0.19041,-0.14964,3290.114356941,-2163.65151,-0.20691,-0.14039
30157,30340,Fc1c(F)cc(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,BDDPPWUYBXPQCU-UHFFFAOYSA-N,-4.772,266.44069,-43.73384,475.19767,5.74384,-1142.2894,-0.15615,-0.10911,-1142.33506,-0.16575,-0.11508,1878.477811795,-1292.60811,-0.15165,-0.09195
30158,30341,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,BEHFJTFHVKGUAH-UHFFFAOYSA-N,-3.29,361.27595,-34.88073,666.81783,7.31642,-2787.06252,-0.2197,-0.16064,-2787.09692,-0.2052,-0.14732,4219.104936937,-1214.26735,-0.17641,-0.11507
30159,30342,Fc1cc(F)cc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,BIHXWMKRFBAPKR-UHFFFAOYSA-N,-4.273,318.55351,-47.21211,595.09217,6.72779,-1481.98596,-0.1821,-0.15071,-1482.03117,-0.18645,-0.14624,2729.837294475,-1670.38567,-0.18134,-0.13621
30160,30343,c1ccc(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,BITQBRIIEFKNTK-UHFFFAOYSA-N,-3.695,265.95332,-40.48712,474.11528,5.73496,-1142.29031,-0.15267,-0.1043,-1142.33288,-0.16191,-0.11373,1900.720203236,-1540.23312,-0.18548,-0.1234
30161,30344,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,BJANCDBRLQCIKB-UHFFFAOYSA-N,-3.072,330.52623,-39.04144,595.61057,6.73204,-2163.65152,-0.20692,-0.14039,-2163.69189,-0.19565,-0.1288,3114.229150196,-972.11436,-0.15939,-0.09686
30162,30345,Nc1c(N)c(N)cc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,BJPZFGZLVCZXCK-UHFFFAOYSA-N,-3.544,275.20867,-43.33922,487.25284,5.84277,-1292.60806,-0.15163,-0.09196,-1292.65409,-0.1585,-0.10253,2224.063333158,-1217.45748,-0.15056,-0.1074
30163,30346,Fc1c(F)cc(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,BJXBCUKGJRWNST-UHFFFAOYSA-N,-4.337,269.18533,-24.33996,479.18819,5.77659,-1214.26748,-0.17642,-0.11507,-1214.29007,-0.17819,-0.11604,1897.797230869,-1082.71867,-0.14022,-0.09146
30164,30347,c1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,BQOGJZDDFTYTQE-UHFFFAOYSA-N,-3.268,342.82062,-55.82682,667.9768,7.32593,-1670.38544,-0.18137,-0.13622,-1670.43807,-0.18749,-0.14084,3230.162558918,-1313.41637,-0.18111,-0.11474
30165,30348,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,BTMDVJJOXUQIPM-UHFFFAOYSA-N,-3.243,298.9647,-38.11461,527.28666,6.17132,-1540.23305,-0.18547,-0.12336,-1540.27173,-0.18309,-0.12094,2150.301232931,-1214.27519,-0.1779,-0.1147
30166,30349,Fc1c(F)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,BTMGTHATGCWOSE-UHFFFAOYSA-N,-4.022,262.79753,-34.23263,471.04354,5.70975,-972.11438,-0.15941,-0.09687,-972.15004,-0.16646,-0.10492,1584.766886305,-3410.4496,-0.23025,-0.1762
30167,30350,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,BXIMHAFVNNBDKW-UHFFFAOYSA-N,-3.288,267.86723,-36.35581,474.80258,5.7406,-1217.45755,-0.15056,-0.1074,-1217.49528,-0.15837,-0.11352,2089.009745267,-1067.1287,-0.16056,-0.09931
30168,30351,c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,BXJRMAIFEMDFLF-UHFFFAOYSA-N,-3.277,278.39568,-40.75887,493.52766,5.89427,-1082.71847,-0.1402,-0.09146,-1082.76194,-0.14981,-0.10358,1887.94137809,-4657.24155,-0.22445,-0.19069
30169,30352,Nc1c(N)c(N)cc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,BZEPKHKVTRWCCT-UHFFFAOYSA-N,-3.372,277.49324,-25.48294,494.12603,5.89918,-1313.41639,-0.18111,-0.11474,-1313.44094,-0.1785,-0.11215,2035.080318868,-1313.41599,-0.18021,-0.11871
30170,30353,Nc1ccc(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CBRXQCDQOCNBKL-UHFFFAOYSA-N,-3.638,269.15366,-21.94662,479.49725,5.77912,-1214.27535,-0.17788,-0.11471,-1214.29425,-0.17861,-0.11628,1899.35324928,-1367.77556,-0.14611,-0.10277
30171,30354,O=S(=O)(O)c1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CCHGHNQZQIMILB-UHFFFAOYSA-N,-2.868,391.99359,-48.78767,695.10933,7.54861,-3410.44967,-0.23024,-0.17619,-3410.50124,-0.21423,-0.16009,5371.952404565,-1027.41888,-0.15166,-0.09251
30172,30355,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CHWXKJNWKFCPRX-UHFFFAOYSA-N,-1.563,261.12577,-36.35103,466.52147,5.67263,-1067.12872,-0.16055,-0.09927,-1067.16711,-0.16724,-0.10576,1762.638692633,-1142.29388,-0.15199,-0.10794
30173,30356,Nc1cccc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,CKZNXKLBHYSPLX-UHFFFAOYSA-N,-3.685,460.65638,-44.96219,779.35945,8.24003,-4657.2414,-0.22441,-0.1906,-4657.28707,-0.21347,-0.17952,8062.555082957,-2787.0636,-0.20746,-0.15656
30174,30357,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,CLYDACOGKKRGSM-UHFFFAOYSA-N,-0.802,275.6646,-23.93028,489.05313,5.85755,-1313.41605,-0.18021,-0.1187,-1313.43799,-0.17982,-0.11781,2043.765843855,-1214.26834,-0.17699,-0.11117
30175,30358,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,COJYJPPLUKCOFG-UHFFFAOYSA-N,-3.309,277.59593,-41.45212,488.74871,5.85505,-1367.77552,-0.14613,-0.10277,-1367.81796,-0.15418,-0.11065,2400.868192403,-1067.12803,-0.16723,-0.10468
30176,30359,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,CTAPRFXGFJEEMJ-UHFFFAOYSA-N,-0.658,270.30258,-36.22243,481.69902,5.79719,-1027.41885,-0.15163,-0.09249,-1027.45819,-0.16061,-0.10402,1740.2196111,-1313.41666,-0.17644,-0.11114
30177,30360,c1ccc(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CTARFIUMBYLHPI-UHFFFAOYSA-N,-3.644,265.37741,-38.09956,473.07893,5.72645,-1142.29389,-0.15203,-0.10796,-1142.33185,-0.16089,-0.11454,1906.501199764,-1138.01757,-0.13126,-0.08822
30178,30361,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,CVCYMVWJHQWFGB-UHFFFAOYSA-N,-1.575,364.4284,-40.15144,685.93795,7.47334,-2787.06353,-0.20746,-0.15658,-2787.10464,-0.19791,-0.14698,4082.111660434,-1214.25995,-0.17428,-0.1094
30179,30362,c1c(F)c(F)cc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,CVPPZTWOYBRNIB-UHFFFAOYSA-N,-4.794,270.9118,-25.6147,483.33931,5.81065,-1214.26854,-0.17702,-0.11117,-1214.29354,-0.17649,-0.11038,1890.088179246,-1082.71249,-0.13895,-0.09069
30180,30363,c1c(N)c(N)cc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,CXEAJKSOBBZOLG-UHFFFAOYSA-N,-3.382,262.13567,-37.50433,469.47515,5.69687,-1067.12799,-0.16726,-0.10467,-1067.16766,-0.17041,-0.11015,1736.28764592,-1481.98764,-0.1853,-0.13522
30181,30364,c1c(N)cc(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,CXTGJLGROQJASI-UHFFFAOYSA-N,-3.522,274.33025,-23.12471,487.68139,5.84629,-1313.41663,-0.17644,-0.11115,-1313.43838,-0.17648,-0.11107,2079.352219494,-1858.75371,-0.19405,-0.14702
30182,30365,c1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,CZBXSJFZDBQVCK-UHFFFAOYSA-N,-4.822,285.41265,-46.04928,511.41733,6.04108,-1138.01768,-0.13125,-0.08822,-1138.06557,-0.1457,-0.10087,2058.054576334,-991.96542,-0.1647,-0.10393
30183,30366,c1c(N)c(N)cc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,DBDNUJBBOHHSKT-UHFFFAOYSA-N,-3.528,269.34166,-25.28223,480.28994,5.78563,-1214.26001,-0.1743,-0.10943,-1214.28523,-0.17525,-0.10964,1920.454736374,-1115.12687,-0.17418,-0.11028
30184,30367,c1cc(F)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,DDGSAVKKAAHSMW-UHFFFAOYSA-N,-3.63,277.17918,-40.4579,490.89947,5.8727,-1082.71232,-0.13892,-0.09072,-1082.75534,-0.15053,-0.10066,1899.645728239,-1217.44249,-0.15621,-0.09442
30185,30368,c1cc(N)cc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,DDQGPXXQTHVMEX-UHFFFAOYSA-N,-3.459,317.61945,-49.31207,559.94273,6.43932,-1481.98725,-0.1853,-0.13527,-1482.03383,-0.18665,-0.13614,2716.253922437,-2163.63062,-0.19355,-0.14414
30186,30369,O=C(O)c(c1)ccc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,DGOHFGXVPFIGQO-UHFFFAOYSA-N,-3.477,363.02039,-65.16661,693.01112,7.53139,-1858.75341,-0.19405,-0.14701,-1858.81532,-0.19501,-0.14886,3812.801054788,-1082.7196,-0.14236,-0.08829
30187,30370,Nc1cc(N)c(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,DJRWQNWKRNWSGI-UHFFFAOYSA-N,-3.433,258.65163,-35.54426,464.50178,5.65606,-991.96536,-0.16469,-0.10391,-992.00268,-0.17005,-0.10957,1586.151947041,-3410.45058,-0.20902,-0.16328
30188,30371,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,DLVLKEISXRGDHZ-UHFFFAOYSA-N,-3.505,262.62923,-21.56664,469.04233,5.69332,-1115.12687,-0.1742,-0.1103,-1115.14567,-0.17719,-0.11407,1760.682851616,-1670.36449,-0.18126,-0.13759
30189,30372,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,DQFUXZMRDZPCLZ-UHFFFAOYSA-N,-3.286,271.6789,-46.50498,482.8254,5.80644,-1217.44252,-0.15622,-0.09444,-1217.49288,-0.16413,-0.10275,2049.075954675,-1412.55586,-0.18254,-0.11763
30190,30373,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,DVYNUWPCFTXJTD-UHFFFAOYSA-N,-3.486,322.12107,-31.55569,613.0529,6.87519,-2163.63043,-0.19349,-0.14417,-2163.66189,-0.19088,-0.14414,3266.579045266,-1481.99248,-0.19451,-0.14489
30191,30374,Nc1c(N)cc(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,DWWQFVNBJLEJEF-UHFFFAOYSA-N,-3.571,279.85578,-43.92913,497.1428,5.92394,-1082.71933,-0.14237,-0.08827,-1082.76656,-0.15428,-0.10078,1872.865047504,-2787.04695,-0.20779,-0.16375
30192,30375,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,DWZRGHGHTHHFNL-UHFFFAOYSA-N,-0.822,393.25232,-41.96756,690.17377,7.5081,-3410.45039,-0.20925,-0.16338,-3410.49363,-0.19958,-0.15503,5365.14305196,-1105.21302,-0.17759,-0.11681
30193,30376,c1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,FASZSGDCENNYPE-UHFFFAOYSA-N,-3.368,340.16764,-57.15367,655.92397,7.22702,-1670.36425,-0.1813,-0.13763,-1670.41873,-0.18703,-0.14108,3272.784545976,-1082.71916,-0.14877,-0.0948
30194,30377,c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,FBSILXBKYNAJSQ-UHFFFAOYSA-N,-2.618,282.53991,-25.67415,500.82959,5.95419,-1412.55568,-0.18254,-0.11764,-1412.58094,-0.1794,-0.11346,2211.273186115,-1214.27459,-0.18023,-0.11624
30195,30378,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,FCQMOHUPBXLHHJ-UHFFFAOYSA-N,-0.811,321.58096,-50.712,620.08442,6.93289,-1481.99198,-0.19451,-0.14488,-1482.04079,-0.19253,-0.14049,2711.258026328,-1313.41758,-0.1775,-0.10974
30196,30379,Fc1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,FLAKOEWOERZATR-UHFFFAOYSA-N,-4.654,360.61654,-37.36566,671.37229,7.3538,-2787.04684,-0.20778,-0.16376,-2787.08485,-0.19932,-0.15718,4186.402437417,-1292.61149,-0.15319,-0.10538
30197,30380,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,FLZPKCLQTZKMOJ-UHFFFAOYSA-N,-2.647,278.2698,-35.75705,495.73273,5.91236,-1105.21302,-0.1776,-0.11681,-1105.24766,-0.18036,-0.12045,1808.460521774,-1293.61335,-0.17575,-0.12927
30198,30381,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,FMAVSKOWPITXJI-UHFFFAOYSA-N,-3.272,277.8553,-41.0612,492.64964,5.88706,-1082.71897,-0.14877,-0.09477,-1082.76099,-0.15783,-0.10438,1878.761740984,-1115.12351,-0.17579,-0.11028
30199,30382,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,FQHUZSDVIHDPRG-UHFFFAOYSA-N,-1.529,271.16811,-24.00176,483.66445,5.81332,-1214.27463,-0.18027,-0.11623,-1214.29702,-0.17922,-0.11588,1877.516967409,-991.97314,-0.16156,-0.11105
30200,30383,c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,FTENLMFCHFMWDL-UHFFFAOYSA-N,-3.503,276.10083,-22.8587,490.84897,5.87228,-1313.41758,-0.17748,-0.10972,-1313.4378,-0.177,-0.10889,2062.361526432,-1214.26855,-0.17754,-0.11562
30201,30384,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,FTXVJOUTMXWZDX-UHFFFAOYSA-N,-3.513,274.15945,-39.52193,484.93769,5.82377,-1292.61148,-0.15318,-0.10537,-1292.65498,-0.15912,-0.11262,2217.856309328,-1217.45669,-0.15433,-0.11019
30202,30385,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,FUHYXOSFKKNSFL-UHFFFAOYSA-N,-3.06,299.87116,-40.37198,527.83599,6.17583,-1293.61299,-0.17575,-0.12924,-1293.65039,-0.18193,-0.13318,2234.035308786,-1293.59907,-0.1751,-0.12593
30203,30386,Fc1cc(F)c(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,FVCSRUFKLSNZEP-UHFFFAOYSA-N,-4.307,264.81675,-24.76037,474.29762,5.73645,-1115.12352,-0.17579,-0.11027,-1115.14696,-0.17669,-0.11205,1734.463922072,-1313.42397,-0.17873,-0.11291
30204,30387,c1ccc(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,FVKRCJYRLRQGCJ-UHFFFAOYSA-N,-3.642,255.98879,-29.74051,459.21192,5.61265,-991.97317,-0.16154,-0.11101,-992.00328,-0.16867,-0.11654,1611.79697866,-1412.55888,-0.18292,-0.11983
30205,30388,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,FWBHIXBLDZURMV-UHFFFAOYSA-N,-0.783,270.12609,-23.63761,481.2147,5.79322,-1214.26865,-0.17761,-0.11561,-1214.28972,-0.17858,-0.11622,1878.971085696,-1138.01885,-0.1349,-0.08458
30206,30389,c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,FWWXOWVHDGNWQI-UHFFFAOYSA-N,-1.544,268.72855,-40.19225,477.35764,5.76156,-1217.4567,-0.15434,-0.11022,-1217.49724,-0.16073,-0.11497,2067.851850801,-2163.65136,-0.20712,-0.14166
30207,30390,c1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,GBZIFOKTPTXZEX-UHFFFAOYSA-N,-3.544,296.93047,-39.62148,538.92736,6.26685,-1293.5987,-0.17511,-0.12592,-1293.63613,-0.18108,-0.13178,2263.447227701,-1293.59327,-0.18667,-0.13832
30208,30391,Nc1cc(N)c(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,GEDBGELRLBCEBT-UHFFFAOYSA-N,-3.437,275.8785,-22.99114,491.21628,5.8753,-1313.424,-0.17875,-0.11291,-1313.44484,-0.17753,-0.112,2052.016627074,-1142.29878,-0.15023,-0.10431
30209,30392,Nc1cc(N)c(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,GHHUWFQZJCDGLW-UHFFFAOYSA-N,-3.546,280.89456,-22.52426,496.95084,5.92236,-1412.55888,-0.18292,-0.11982,-1412.57905,-0.18085,-0.11822,2216.633743316,-1412.5661,-0.18154,-0.11311
30210,30393,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,GJOYUVLETHXDCK-UHFFFAOYSA-N,-3.503,285.72725,-45.96088,503.72422,5.97795,-1138.01901,-0.1349,-0.0846,-1138.06718,-0.14892,-0.09714,2058.278125732,-4033.86414,-0.23667,-0.18571
30211,30394,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,GKGOQDWATAAOHT-UHFFFAOYSA-N,-3.436,338.24038,-41.99312,622.92403,6.9562,-2163.65131,-0.20716,-0.14168,-2163.69428,-0.19718,-0.1334,3049.747045468,-1115.1175,-0.1741,-0.10986
30212,30395,c1cccc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,GKVMDNQWLDQFNF-UHFFFAOYSA-N,-3.647,295.40948,-41.64335,578.38978,6.59071,-1293.59294,-0.18666,-0.13834,-1293.63318,-0.1868,-0.13428,2294.294823303,-2163.65058,-0.19954,-0.13601
30213,30396,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,GKZPDRLRTVBNGF-UHFFFAOYSA-N,-1.547,264.34621,-33.57098,470.57689,5.70592,-1142.29883,-0.15021,-0.10428,-1142.33318,-0.16048,-0.1124,1929.166304609,-1313.41232,-0.18108,-0.11624
30214,30397,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,GMWKZIJOVDQRPX-UHFFFAOYSA-N,-3.304,282.57017,-22.86814,501.92712,5.9632,-1412.566,-0.18155,-0.11309,-1412.58603,-0.17908,-0.11043,2211.438062883,-1067.1316,-0.15666,-0.0945
30215,30398,c1c(O)ccc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,GOHZLBAHDWLNKT-UHFFFAOYSA-N,-3.672,435.55095,-42.15136,751.49587,8.01136,-4033.86397,-0.23671,-0.18576,-4033.90634,-0.22276,-0.1718,6582.315098786,-1027.41734,-0.14725,-0.09252
30216,30399,c1ccc(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,GSJGHVLTQHULLD-UHFFFAOYSA-N,-3.635,266.3016,-28.07595,477.67555,5.76417,-1115.11751,-0.17409,-0.10985,-1115.1458,-0.17413,-0.10962,1733.584437096,-1214.26662,-0.17957,-0.11343
30217,30400,Oc1c(O)ccc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,GTUMRUKIVSNIBI-UHFFFAOYSA-N,-3.468,338.81989,-47.58947,593.08837,6.71134,-2163.65055,-0.19954,-0.13602,-2163.70093,-0.18929,-0.12592,3007.159635761,-1670.37761,-0.19037,-0.14001
30218,30401,c1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,GTVWLXGXXRZOLQ-UHFFFAOYSA-N,-3.372,275.37727,-22.09381,488.40621,5.85224,-1313.4124,-0.18104,-0.11622,-1313.43171,-0.17988,-0.11617,2047.385513175,-1217.44741,-0.14646,-0.09882
30219,30402,c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,GWNHLOACVHUTHX-UHFFFAOYSA-N,-3.431,261.99221,-35.69109,468.36583,5.68777,-1067.13158,-0.15665,-0.09445,-1067.16915,-0.16546,-0.1048,1763.445571821,-3410.4707,-0.21743,-0.16927
30220,30403,c1cccc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,GYDSSMUAXBTONX-UHFFFAOYSA-N,-3.514,270.74777,-39.3612,482.67119,5.80517,-1027.41731,-0.14723,-0.09255,-1027.45841,-0.15801,-0.10331,1735.049541715,-1105.21047,-0.17843,-0.11901
30221,30404,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,HBGGECWODHSDEK-UHFFFAOYSA-N,-3.28,273.0553,-28.07161,487.79167,5.84719,-1214.26674,-0.17956,-0.11344,-1214.29537,-0.17741,-0.11084,1870.96531625,-1142.29538,-0.15312,-0.10646
30222,30405,O=S(=O)(O)c1cccc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,HCXCADFSECMCCR-UHFFFAOYSA-N,-2.51,340.71861,-59.87765,616.37886,6.90248,-1670.37748,-0.19038,-0.14002,-1670.43464,-0.19067,-0.13978,3197.277552919,-1193.32096,-0.12517,-0.08274
30223,30406,c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,HDGIUMDRTJHPJK-UHFFFAOYSA-N,-3.489,270.43671,-44.90839,480.53211,5.78762,-1217.44743,-0.14645,-0.09884,-1217.49728,-0.1574,-0.11077,2059.229485995,-1481.98643,-0.17387,-0.12886
30224,30407,c1cc(N)c(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,HGCMNRVKALVHRY-UHFFFAOYSA-N,-3.487,401.05244,-43.92961,726.04911,7.80252,-3410.47075,-0.21738,-0.1692,-3410.51591,-0.20527,-0.15938,5215.235935659,-991.97109,-0.16277,-0.09822
30225,30408,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,HHYYJSDPUJXZEH-UHFFFAOYSA-N,-2.709,278.79298,-36.90249,496.79788,5.92111,-1105.21045,-0.17842,-0.11901,-1105.24632,-0.17916,-0.12285,1805.174680789,-1138.02583,-0.13332,-0.08768
30226,30409,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,HINGPQXAMIFCAX-UHFFFAOYSA-N,-3.328,265.38929,-37.60083,473.28731,5.72816,-1142.29541,-0.1531,-0.1065,-1142.33315,-0.16172,-0.11262,1906.381394068,-991.97102,-0.16275,-0.10041
30227,30410,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,HIRSMJSFBSIUAS-UHFFFAOYSA-N,-3.107,292.67165,-48.70611,512.7715,6.0522,-1193.32097,-0.12518,-0.08272,-1193.3736,-0.14162,-0.09814,2227.102998621,-1412.56337,-0.18021,-0.11506
30228,30411,O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,HKMJRIRHJGOERW-UHFFFAOYSA-N,-3.281,316.74375,-45.99737,609.09334,6.84269,-1481.98608,-0.17389,-0.1289,-1482.02985,-0.18218,-0.13392,2787.405601138,-1082.72527,-0.14052,-0.09294
30229,30412,Oc1c(O)cc(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,HOCLEDPCXIMNDD-UHFFFAOYSA-N,-3.537,257.45542,-31.39185,462.03233,5.63579,-991.97109,-0.16276,-0.09822,-992.00389,-0.16889,-0.10683,1607.348785091,-1115.119,-0.17653,-0.11345
30230,30413,c1c(F)cc(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,HTBYYLGFKJIQEH-UHFFFAOYSA-N,-4.739,285.08475,-42.87385,502.44315,5.96744,-1138.02596,-0.13338,-0.08768,-1138.07294,-0.14758,-0.1024,2063.058761958,-2787.05013,-0.21312,-0.15945
30231,30414,Nc1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,HVFXWMFRTVOACF-UHFFFAOYSA-N,-3.54,257.22192,-30.61376,461.4312,5.63086,-991.97098,-0.16273,-0.1004,-992.00181,-0.1689,-0.10751,1613.282196297,-1027.42083,-0.14675,-0.09408
30232,30415,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,HVPKHLOHWBDFHF-UHFFFAOYSA-N,-3.313,280.80395,-23.294,497.70114,5.92852,-1412.56319,-0.1802,-0.11507,-1412.58492,-0.17842,-0.11265,2228.131598973,-1313.41868,-0.17939,-0.11732
30233,30416,c1cc(N)c(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,HXLPRLDWOVRTQB-UHFFFAOYSA-N,-3.522,276.07696,-36.26087,488.86845,5.85603,-1082.72508,-0.14053,-0.09293,-1082.76369,-0.1535,-0.10499,1922.291330026,-1214.27194,-0.17581,-0.11262
30234,30417,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,HZEAGOBDHJLTHD-UHFFFAOYSA-N,-3.54,265.83427,-25.58681,476.06491,5.75096,-1115.11899,-0.17652,-0.11346,-1115.14408,-0.17771,-0.11462,1719.428997269,-2163.64272,-0.19554,-0.14742
30235,30418,c1cc(F)cc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,ICBFKAATMYADJH-UHFFFAOYSA-N,-3.904,360.38785,-34.51052,663.82565,7.29187,-2787.05001,-0.21316,-0.15954,-2787.08404,-0.20415,-0.15149,4229.727176343,-991.9714,-0.16242,-0.09884
30236,30419,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,IEFFIVDHQQHMSH-UHFFFAOYSA-N,-0.777,268.88886,-34.17907,479.60004,5.77997,-1027.42079,-0.14674,-0.09406,-1027.45653,-0.15761,-0.10509,1757.646158683,-1115.11799,-0.1746,-0.10918
30237,30420,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,IFDDYPSCKIRHFG-UHFFFAOYSA-N,-0.651,274.85756,-22.96067,487.19407,5.84229,-1313.41871,-0.17937,-0.11731,-1313.43965,-0.17899,-0.11736,2059.858703181,-2787.05883,-0.21819,-0.16256
30238,30421,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,IFKYRKIIDYSXOY-UHFFFAOYSA-N,-0.784,268.38462,-22.96258,476.91923,5.75797,-1214.27205,-0.17584,-0.11262,-1214.29333,-0.17735,-0.11487,1913.983057796,-1214.27725,-0.17527,-0.10836
30239,30422,c1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,IGNNRJPKQYTEPL-UHFFFAOYSA-N,-3.304,324.2435,-31.54191,562.99107,6.46434,-2163.64261,-0.19552,-0.14743,-2163.67345,-0.19104,-0.14401,3144.778441001,-1217.44781,-0.15178,-0.08916
30240,30423,c1cc(F)cc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,IJYYLULLIPXAOB-UHFFFAOYSA-N,-4.262,257.48094,-31.56998,461.82792,5.63412,-991.97137,-0.1624,-0.09884,-992.00406,-0.1687,-0.10741,1604.50133271,-1217.44875,-0.15326,-0.10075
30241,30424,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,IKXOZAOAHPCADW-UHFFFAOYSA-N,-2.543,266.21993,-27.90987,477.95924,5.7665,-1115.11799,-0.17458,-0.10917,-1115.14629,-0.17465,-0.10882,1733.056638733,-1481.99101,-0.17905,-0.1388
30242,30425,c1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ILQNVXQFNBNITD-UHFFFAOYSA-N,-3.506,360.37463,-39.86335,652.12927,7.19588,-2787.05875,-0.21818,-0.16254,-2787.09982,-0.20711,-0.15114,4178.593067026,-4033.8432,-0.2329,-0.19358
30243,30426,c1cccc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,ISNRYXGVCRTOEW-UHFFFAOYSA-N,-3.693,269.36553,-22.82113,481.07185,5.79205,-1214.27751,-0.1753,-0.10837,-1214.29845,-0.17601,-0.10973,1906.909483342,-1115.12352,-0.17589,-0.11253
30244,30427,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,IUBMHUSTSHOITM-UHFFFAOYSA-N,-3.297,272.2783,-45.76055,483.87277,5.81503,-1217.44783,-0.15179,-0.08915,-1217.4959,-0.16178,-0.10149,2050.044198326,-1138.02643,-0.1367,-0.08404
30245,30428,c1cc(N)cc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,IWGNMZLZWDGAQN-UHFFFAOYSA-N,-3.689,271.36992,-45.07553,482.34506,5.8025,-1217.44882,-0.15325,-0.10077,-1217.49711,-0.16284,-0.11099,2046.101133948,-1067.12593,-0.16034,-0.0955
30246,30429,Oc1cccc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,IXKVJMXELXGBMM-UHFFFAOYSA-N,-3.569,319.34407,-44.99243,605.37331,6.81216,-1481.99063,-0.17906,-0.13884,-1482.03294,-0.18544,-0.14154,2745.025751529,-1313.4164,-0.18193,-0.11467
30247,30430,Fc1cccc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,JAGPAHAXCGKTCH-UHFFFAOYSA-N,-3.975,429.61085,-43.52872,749.51896,7.99513,-4033.84455,-0.23283,-0.19351,-4033.88836,-0.22256,-0.18338,6687.41580369,-1115.12051,-0.17334,-0.10646
30248,30431,Nc1c(N)ccc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,JAXVZYDPVQHLAD-UHFFFAOYSA-N,-3.439,264.8839,-24.49078,474.51631,5.73825,-1115.12351,-0.17588,-0.11252,-1115.14687,-0.17684,-0.11432,1733.074871188,-3410.43711,-0.21823,-0.17897
30249,30432,Nc1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,JCTQVZVWYMHXJE-UHFFFAOYSA-N,-3.39,286.49996,-41.58095,509.75845,6.02747,-1138.02662,-0.13675,-0.08399,-1138.07126,-0.14852,-0.09867,2056.722210155,-1082.71655,-0.13789,-0.09317
30250,30433,c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,JEBASYCWBALMNV-UHFFFAOYSA-N,-3.419,263.31353,-41.43155,471.58194,5.71416,-1067.12592,-0.16037,-0.09554,-1067.17055,-0.16791,-0.10452,1737.583502289,-1540.22532,-0.19008,-0.12883
30251,30434,c1c(N)cc(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,JFKGEPCRQKRILP-UHFFFAOYSA-N,-3.519,277.58186,-24.82394,493.94769,5.89772,-1313.41648,-0.18188,-0.11464,-1313.44078,-0.17925,-0.11225,2037.84750067,-1082.72549,-0.13864,-0.08915
30252,30435,O=S(=O)(O)c(c1)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,JKTJLWNBQZLODM-UHFFFAOYSA-N,-3.099,264.3994,-24.72534,474.08014,5.73467,-1115.12053,-0.17332,-0.10646,-1115.14491,-0.17488,-0.10856,1755.559511757,-1027.41548,-0.145,-0.09473
30253,30436,c1c(F)cc(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,JNXBXLDKCLHOEF-UHFFFAOYSA-N,-4.305,402.85324,-35.64439,641.57106,7.10923,-3410.43703,-0.21825,-0.17897,-3410.4724,-0.21266,-0.17402,5446.579490996,-1115.11041,-0.17114,-0.10302
30254,30437,Fc1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,JODRWGCYEKPOGX-UHFFFAOYSA-N,-3.642,275.23838,-37.51394,486.68737,5.83813,-1082.71632,-0.13786,-0.09316,-1082.75399,-0.14989,-0.1032,1921.107470283,-1067.12883,-0.15573,-0.09293
30255,30438,c1cc(O)c(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,KBBVFWVPIGSXHD-UHFFFAOYSA-N,-3.659,291.19758,-34.90871,517.87583,6.09409,-1540.22535,-0.1901,-0.12887,-1540.26133,-0.18517,-0.12467,2241.422326423,-1412.56317,-0.17996,-0.11568
30256,30439,O=C(O)c(c1)ccc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,KBYRCOAZORRMNO-UHFFFAOYSA-N,-3.417,277.37734,-37.05844,492.10694,5.88261,-1082.72533,-0.13864,-0.08913,-1082.7656,-0.1522,-0.10298,1908.2713812,-1481.98625,-0.18282,-0.12738
30257,30440,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,KCVHBFURISMSLJ-UHFFFAOYSA-N,-1.533,270.75767,-39.77023,482.7853,5.80611,-1027.41544,-0.14501,-0.09471,-1027.4566,-0.15505,-0.10564,1735.791611715,-1481.99548,-0.17678,-0.13207
30258,30441,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,KFWUTSYUILRUCA-UHFFFAOYSA-N,-3.105,264.61806,-24.89223,473.6221,5.73091,-1115.11035,-0.17111,-0.10299,-1115.13399,-0.1737,-0.10482,1767.899324985,-1214.26665,-0.1754,-0.1079
30259,30442,c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,KGBSJHAODCQXHL-UHFFFAOYSA-N,-3.489,262.18606,-35.24101,468.70024,5.69052,-1067.12882,-0.15575,-0.09291,-1067.16772,-0.16295,-0.10471,1755.701355761,-2787.04372,-0.22244,-0.1648
30260,30443,c1cc(F)c(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,KKDWICLGWKLMFA-UHFFFAOYSA-N,-4.24,280.86337,-23.22566,497.93529,5.93044,-1412.56303,-0.18,-0.1157,-1412.58464,-0.17808,-0.11339,2228.434704872,-1027.41584,-0.14714,-0.09352
30261,30444,c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,KKXSZVGJNMOJIS-UHFFFAOYSA-N,-2.419,321.19254,-51.53314,617.6646,6.91303,-1481.98574,-0.18284,-0.12741,-1482.03618,-0.18574,-0.13191,2739.264169011,-1670.37044,-0.1805,-0.13345
30262,30445,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,KMCLTXGPLFSPEQ-UHFFFAOYSA-N,-3.06,319.03992,-45.01666,585.71751,6.65085,-1481.99501,-0.17676,-0.13214,-1482.03615,-0.18417,-0.13726,2737.266370957,-1293.60871,-0.17849,-0.13188
30263,30446,c1cc(O)cc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,KNZMHKSPPLFPNY-UHFFFAOYSA-N,-3.666,271.61814,-25.82434,485.0112,5.82438,-1214.26674,-0.17541,-0.10792,-1214.29142,-0.17556,-0.10693,1897.892898509,-1481.99374,-0.18626,-0.14337
30264,30447,c1c(O)cc(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,KOSIJFSBOVEFHS-UHFFFAOYSA-N,-3.261,364.24342,-43.12257,657.68884,7.2415,-2787.0437,-0.22244,-0.16479,-2787.08845,-0.20596,-0.15481,4171.871173032,-1670.37507,-0.18789,-0.13821
30265,30448,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,KQUKYTCLMFGRAZ-UHFFFAOYSA-N,-3.274,269.04608,-33.99631,478.80398,5.77343,-1027.4158,-0.14715,-0.09355,-1027.45187,-0.15779,-0.10188,1759.269069506,-4033.8622,-0.23133,-0.18314
30266,30449,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,KRAPCPONJHOVRH-UHFFFAOYSA-N,-3.247,339.52232,-55.65559,642.68377,7.11836,-1670.37025,-0.1805,-0.13343,-1670.42328,-0.1867,-0.1387,3260.628464848,-3410.47587,-0.22046,-0.17071
30267,30450,Fc1ccc(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,KSJYSNBELIXHFG-UHFFFAOYSA-N,-3.885,300.77345,-40.4133,531.7453,6.20791,-1293.60844,-0.1785,-0.13188,-1293.64712,-0.18235,-0.13529,2240.416635696,-2787.08155,-0.22179,-0.15723
30268,30451,O=S(=O)(O)c1cccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,KSTHOYMARPDOLE-UHFFFAOYSA-N,-2.481,322.43759,-51.43042,586.54818,6.65767,-1481.99334,-0.18625,-0.14337,-1482.04264,-0.18606,-0.13872,2686.996664692,-1115.11573,-0.1736,-0.11102
30269,30452,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,KXMCEQCPCUEGRG-UHFFFAOYSA-N,-3.233,342.99818,-61.32296,630.53885,7.01869,-1670.37485,-0.18784,-0.13822,-1670.43406,-0.19123,-0.14052,3242.381401738,-1511.7033,-0.18342,-0.11815
30270,30453,c1cc(N)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,KXRIUWKXYHKIDC-UHFFFAOYSA-N,-3.586,429.40522,-44.64937,783.01583,8.27004,-4033.86204,-0.23136,-0.18315,-4033.90721,-0.21378,-0.16899,6625.683873938,-1292.61732,-0.14838,-0.10451
30271,30454,Nc1c(N)ccc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,KXZIRZKDZHMVRH-UHFFFAOYSA-N,-3.483,401.01009,-42.1975,711.77132,7.68535,-3410.47586,-0.22055,-0.17078,-3410.51883,-0.20725,-0.15688,5200.504897241,-972.11246,-0.15762,-0.0986
30272,30455,c1cccc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,LDRFBUJTTWPXIP-UHFFFAOYSA-N,-3.674,369.8228,-39.62473,692.90416,7.53051,-2787.08161,-0.22187,-0.15731,-2787.1215,-0.20683,-0.14209,4050.670100903,-2163.65126,-0.19922,-0.13529
30273,30456,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,LHLOUIIXKOMODT-UHFFFAOYSA-N,-2.664,263.39829,-24.64893,470.32517,5.70385,-1115.11571,-0.1736,-0.11099,-1115.13999,-0.17592,-0.11354,1758.965641208,-1214.26438,-0.18042,-0.11493
30274,30457,c1cccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,LJFXQAYZHDALAO-UHFFFAOYSA-N,-2.753,286.93819,-22.80563,506.69288,6.00231,-1511.70334,-0.18345,-0.11816,-1511.72417,-0.17998,-0.11424,2388.73995493,-1142.28858,-0.15288,-0.09322
30275,30458,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,LMFWSKYZRQRQJK-UHFFFAOYSA-N,-2.677,272.82107,-40.33419,481.90552,5.79889,-1292.61735,-0.14843,-0.10447,-1292.65913,-0.15618,-0.11119,2239.510143542,-1313.40785,-0.17814,-0.11376
30276,30459,Oc1cc(O)cc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,LNEYHRBZSAMBFJ-UHFFFAOYSA-N,-3.454,260.32177,-29.02927,465.85698,5.66718,-972.11269,-0.15763,-0.09862,-972.14255,-0.16204,-0.10676,1602.834121345,-1481.97596,-0.18289,-0.13211
30277,30460,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,LONHLZMDOTYGGD-UHFFFAOYSA-N,-3.517,338.36025,-48.09243,593.22466,6.71246,-2163.65129,-0.19921,-0.13523,-2163.70236,-0.19044,-0.12674,3007.250668748,-1142.28963,-0.1569,-0.0964
30278,30461,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,LPJCYCBIFUUTCE-UHFFFAOYSA-N,-3.285,271.1217,-24.15331,483.73555,5.81391,-1214.26456,-0.18036,-0.1149,-1214.28778,-0.17947,-0.11487,1881.560111656,-1858.76022,-0.18811,-0.1396
30279,30462,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,LTEKBIQCXRQBKA-UHFFFAOYSA-N,-3.487,267.13359,-41.51173,476.077,5.75105,-1142.28859,-0.15287,-0.09322,-1142.33186,-0.16244,-0.10471,1903.419785699,-1138.022,-0.13198,-0.08708
30280,30463,Nc1c(N)c(N)cc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,LUQARVDNTLLJTI-UHFFFAOYSA-N,-3.391,275.85098,-25.91195,490.37638,5.86841,-1313.40782,-0.17816,-0.11377,-1313.43362,-0.177,-0.11119,2062.250814094,-1217.4507,-0.15325,-0.10858
30281,30464,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,LWAQFANJCHVZEP-UHFFFAOYSA-N,-3.265,316.69212,-53.51487,600.76852,6.77437,-1481.97553,-0.18294,-0.13217,-1482.02781,-0.18622,-0.1322,2802.508477571,-2787.06436,-0.21341,-0.15544
30282,30465,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,LXSDVYFRRHMPLL-UHFFFAOYSA-N,-0.744,265.44892,-39.22687,473.24694,5.72783,-1142.28968,-0.15688,-0.0964,-1142.33079,-0.16495,-0.10551,1903.171946441,-1082.72107,-0.14047,-0.08711
30283,30466,O=C(O)c1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,LYTIYTPFFHEXCR-UHFFFAOYSA-N,-3.492,360.26725,-60.10028,714.12734,7.70468,-1858.76006,-0.18817,-0.13964,-1858.81696,-0.19209,-0.14328,3770.539997525,-1481.98697,-0.18805,-0.13683
30284,30467,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,MDAMMHBRLPOSSE-UHFFFAOYSA-N,-1.539,283.6278,-41.57005,499.82721,5.94597,-1138.02216,-0.13198,-0.08706,-1138.0652,-0.14641,-0.10013,2079.644096151,-1293.60234,-0.17799,-0.13247
30285,30468,Nc1c(N)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,MHAVYDQNCJJYHZ-UHFFFAOYSA-N,-3.634,269.49284,-38.88037,478.28291,5.76916,-1217.45075,-0.15324,-0.10856,-1217.49394,-0.15964,-0.1154,2060.68062664,-972.11398,-0.15396,-0.10026
30286,30469,c1c(N)ccc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,MHFNEMRDUWPQLE-UHFFFAOYSA-N,-3.702,368.79038,-43.44008,644.47076,7.13303,-2787.06444,-0.21339,-0.15542,-2787.10919,-0.20051,-0.14252,4137.128028519,-1293.58621,-0.17457,-0.11807
30287,30470,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,MHQNBGRSSADYGO-UHFFFAOYSA-N,-3.113,277.28673,-38.25274,490.97199,5.87329,-1082.72085,-0.14045,-0.08705,-1082.76234,-0.15361,-0.09841,1914.056219311,-1193.32279,-0.13486,-0.08265
30288,30471,Nc1c(N)ccc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,MIQSIZQRLWCWDA-UHFFFAOYSA-N,-3.517,316.43727,-47.25012,572.83397,6.54512,-1481.9864,-0.18801,-0.13686,-1482.03156,-0.18803,-0.13542,2741.555458586,-1015.96945,-0.17277,-0.10974
30289,30472,c1cccc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,MIYXKLPEQZKYFM-UHFFFAOYSA-N,-3.438,294.5839,-40.7921,516.24777,6.08073,-1293.60218,-0.17803,-0.13243,-1293.63979,-0.18144,-0.13148,2272.199450312,-1313.41882,-0.17946,-0.11601
30290,30473,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,MJCGUULSAAMZMG-UHFFFAOYSA-N,-0.776,260.57182,-30.48421,466.21425,5.67011,-972.11422,-0.15397,-0.10028,-972.1451,-0.16202,-0.1083,1609.435210499,-1067.12851,-0.16039,-0.09788
30291,30474,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,MKLYMFREHXYNDY-UHFFFAOYSA-N,-3.318,295.101,-41.49246,560.34721,6.44264,-1293.58603,-0.17456,-0.11806,-1293.62739,-0.18038,-0.12556,2341.808852994,-2787.07029,-0.21912,-0.15272
30292,30475,Oc1cccc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,MNQNLYPZHALODP-UHFFFAOYSA-N,-3.638,293.68611,-49.4796,515.45158,6.07419,-1193.32288,-0.13486,-0.08263,-1193.37493,-0.14632,-0.09835,2206.549844495,-1214.28209,-0.17842,-0.11389
30293,30476,c1c(O)cc(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,MNRRIEFYBIGVDA-UHFFFAOYSA-N,-3.469,259.29314,-25.54969,465.78544,5.66659,-1015.96945,-0.17279,-0.10972,-1015.99445,-0.17615,-0.11293,1584.853500032,-1015.9618,-0.17007,-0.10465
30294,30477,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,MOTNFZSHCLIPJS-UHFFFAOYSA-N,-3.25,274.86994,-22.98364,488.06067,5.8494,-1313.41886,-0.17949,-0.116,-1313.4399,-0.17914,-0.11588,2059.231738122,-991.96603,-0.16531,-0.10273
30295,30478,c1c(O)c(O)cc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,MPDXAGWEFXPCRK-UHFFFAOYSA-N,-3.493,262.98067,-39.43954,470.61749,5.70625,-1067.12847,-0.16037,-0.09783,-1067.16936,-0.16726,-0.1054,1741.243122658,-1067.12841,-0.16248,-0.10017
30296,30479,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,MRFZYBNUSSOHDO-UHFFFAOYSA-N,-1.554,376.75329,-50.45479,697.84154,7.57103,-2787.07035,-0.21911,-0.15272,-2787.12249,-0.20468,-0.13976,4015.522190362,-1027.41615,-0.15107,-0.09303
30297,30480,O=C(O)c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,MXADJLSBLPLUNE-UHFFFAOYSA-N,-3.287,269.60144,-21.78663,480.52908,5.78759,-1214.28223,-0.17845,-0.11395,-1214.30109,-0.17917,-0.11513,1894.308917069,-3410.46473,-0.22317,-0.17455
30298,30481,c1cc(O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,MZHHKBJJEZKXOZ-UHFFFAOYSA-N,-3.452,259.29132,-26.99727,465.85607,5.66717,-1015.96179,-0.17006,-0.10463,-1015.98929,-0.17258,-0.10716,1607.652052137,-2787.06728,-0.22495,-0.15947
30299,30482,c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,MZOXJILZQFGWAF-UHFFFAOYSA-N,-2.509,258.56724,-35.82606,464.63539,5.65716,-991.96597,-0.1653,-0.10269,-992.00348,-0.17078,-0.10788,1585.18735269,-1115.1161,-0.17556,-0.11193
30300,30483,Oc1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,NCGIKFBSPOMIIR-UHFFFAOYSA-N,-3.158,263.00898,-39.41114,471.17923,5.71086,-1067.12842,-0.1625,-0.10015,-1067.16886,-0.17002,-0.10781,1722.361069849,-1138.02609,-0.13253,-0.08255
30301,30484,Fc1c(F)ccc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,NDSAEBFQRDBLJQ-UHFFFAOYSA-N,-4.294,270.47978,-36.01752,482.06261,5.80018,-1027.41611,-0.15109,-0.09304,-1027.45477,-0.15774,-0.10412,1733.252160139,-1082.72157,-0.14252,-0.0885
30302,30485,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,NHQUTJASPIRAPL-UHFFFAOYSA-N,-3.31,402.66972,-46.95908,714.99071,7.71177,-3410.46475,-0.22318,-0.17456,-3410.51475,-0.20761,-0.16155,5219.311355719,-2787.04874,-0.20794,-0.15653
30303,30486,c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,NQZHQMUVLYCOQE-UHFFFAOYSA-N,-2.983,376.61426,-44.11687,696.9034,7.56333,-2787.06732,-0.22492,-0.15946,-2787.11144,-0.21035,-0.14632,4067.070650594,-3410.46331,-0.22969,-0.17275
30304,30487,c1c(N)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,NTHXORPCHJCMEU-UHFFFAOYSA-N,-3.609,264.51883,-24.61406,473.05407,5.72625,-1115.11613,-0.17552,-0.11189,-1115.14004,-0.17671,-0.11383,1740.820789942,-1067.12807,-0.15741,-0.10976
30305,30488,Oc1ccc(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,NUEYZGHSFPCUDG-UHFFFAOYSA-N,-3.255,286.25864,-44.94105,505.22969,5.9903,-1138.0262,-0.13241,-0.08249,-1138.07631,-0.14857,-0.09865,2051.499504395,-1217.44102,-0.15202,-0.0927
30306,30489,Nc1cc(N)cc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,NWNOZYONGKOPHJ-UHFFFAOYSA-N,-3.545,277.29036,-40.38339,491.81686,5.88023,-1082.72137,-0.14251,-0.0885,-1082.76417,-0.1534,-0.10157,1893.517333412,-1214.27504,-0.17727,-0.11185
30307,30490,Fc1c(F)c(F)cc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,NXHPYIPXKCBGQE-UHFFFAOYSA-N,-4.811,368.80061,-44.09256,672.58765,7.36377,-2787.04861,-0.20794,-0.15654,-2787.09434,-0.19856,-0.14936,4125.63330211,-1540.23222,-0.18492,-0.11898
30308,30491,c1cc(F)c(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,OFQAWRNACJEFAN-UHFFFAOYSA-N,-4.241,403.21082,-44.74767,714.26063,7.70578,-3410.46332,-0.2297,-0.17277,-3410.50978,-0.21526,-0.1603,5319.886063329,-1115.12489,-0.17613,-0.11242
30309,30492,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,OHGGKLYDUIYQAF-UHFFFAOYSA-N,-0.816,261.75791,-39.24175,468.9256,5.69236,-1067.12808,-0.15741,-0.10973,-1067.16896,-0.16556,-0.11622,1738.968489805,-1670.38528,-0.18111,-0.13721
30310,30493,Oc1cccc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,OIXMFSCUPAQVBP-UHFFFAOYSA-N,-3.636,271.13154,-41.57953,481.97764,5.79948,-1217.44107,-0.15204,-0.0927,-1217.49129,-0.16001,-0.10314,2065.140474182,-1142.29238,-0.15012,-0.10157
30311,30494,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,OKZLHSKLASGRGR-UHFFFAOYSA-N,-0.626,271.41797,-25.25787,485.30307,5.82677,-1214.27522,-0.17724,-0.11184,-1214.29974,-0.17657,-0.11125,1886.401773449,-1027.41826,-0.15576,-0.09208
30312,30495,Fc1c(F)c(F)cc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,OLPXMGKEQNRDOW-UHFFFAOYSA-N,-4.843,292.01874,-35.44229,519.89933,6.11069,-1540.23216,-0.18492,-0.11898,-1540.26908,-0.18103,-0.11535,2246.56031558,-1027.42079,-0.15179,-0.09082
30313,30496,c1cc(N)c(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ONWPMYQMAWSTPR-UHFFFAOYSA-N,-3.624,264.62777,-24.29199,473.33095,5.72852,-1115.12491,-0.17613,-0.11242,-1115.14778,-0.17741,-0.11374,1738.606793232,-1105.19655,-0.17888,-0.11622
30314,30497,c1cc(O)cc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,ORWFZNINRZCKLR-UHFFFAOYSA-N,-3.521,342.17752,-55.86993,640.42891,7.09986,-1670.38505,-0.18119,-0.13725,-1670.43681,-0.18717,-0.14161,3223.417110312,-1482.00953,-0.17778,-0.13665
30315,30498,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,OVOLBXGUNBCWFN-UHFFFAOYSA-N,-1.559,265.25041,-38.64659,472.3127,5.72016,-1142.29239,-0.15012,-0.10151,-1142.33483,-0.15992,-0.11279,1913.96641413,-4033.8613,-0.22609,-0.18114
30316,30499,Fc1c(F)ccc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,OWZMJCSHLXCANN-UHFFFAOYSA-N,-4.294,271.7784,-38.74779,485.15975,5.82559,-1027.41817,-0.15575,-0.09207,-1027.45961,-0.164,-0.10242,1719.713436731,-1292.61711,-0.15321,-0.10741
30317,30500,Oc1cc(O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,OXUZKBDNZJJXOR-UHFFFAOYSA-N,-3.681,271.18294,-37.76859,484.14337,5.81725,-1027.42076,-0.15181,-0.0908,-1027.46118,-0.16201,-0.10163,1735.659551894,-1670.37574,-0.18583,-0.14718
30318,30501,Fc1ccc(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,OYWOMTZMLQCGDV-UHFFFAOYSA-N,-4.67,274.38081,-37.66615,486.87211,5.83965,-1105.19655,-0.17885,-0.11619,-1105.23492,-0.17858,-0.11589,1859.414083508,-1023.8006,-0.23662,-0.12957
30319,30502,Nc1cc(N)cc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,PBBCNOVVQOZTRE-UHFFFAOYSA-N,-3.462,322.23526,-44.98158,603.61494,6.79773,-1482.00904,-0.17778,-0.13667,-1482.04986,-0.18452,-0.14138,2707.200042235,-2270.62316,-0.25412,-0.17166
30320,30503,Fc1cccc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,PBKYSWGQWFNTKE-UHFFFAOYSA-N,-4.135,428.73719,-41.75479,835.84529,8.7036,-4033.86116,-0.22612,-0.18116,-4033.90304,-0.21534,-0.16941,6509.332320698,-2270.62149,-0.26489,-0.16499
30321,30504,c1c(N)ccc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,PFXHQMOMXIMXIA-UHFFFAOYSA-N,-3.452,273.27986,-41.7034,483.53817,5.81229,-1292.61709,-0.15323,-0.10739,-1292.65833,-0.15939,-0.11254,2223.067927083,-3517.42667,-0.29436,-0.2061
30322,30505,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,PHORLVQEYSVERA-UHFFFAOYSA-N,-3.283,341.03626,-54.61026,641.70652,7.11034,-1670.3757,-0.18584,-0.14717,-1670.42836,-0.18874,-0.14586,3220.155620261,-1324.43376,-0.21441,-0.13104
30323,30506,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,PICRSMJEYDJNPJ-UHFFFAOYSA-N,-3.044,278.16248,-22.68156,498.44101,5.93459,-1023.80058,-0.23663,-0.12957,-1023.82315,-0.2529,-0.13966,1659.317415738,-1134.42023,-0.2052,-0.11763
30324,30507,c1cc(O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,PIMQUFBAHFKMFM-UHFFFAOYSA-N,-3.562,356.99282,-31.23812,636.31909,7.06613,-2270.62499,-0.25403,-0.17152,-2270.65564,-0.26006,-0.16754,3274.874156564,-1222.10054,-0.24191,-0.1373
30325,30508,c1ccc(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,PIVSONNSTVUFSA-UHFFFAOYSA-N,-4.063,364.96725,-40.18557,630.23207,7.01617,-2270.62296,-0.26485,-0.16496,-2270.66484,-0.26517,-0.15927,3216.826640638,-1717.8289,-0.25851,-0.15474
30326,30509,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,PKNONTIMNGJSEJ-UHFFFAOYSA-N,-3.317,432.5097,-44.89727,716.95447,7.72788,-3517.42924,-0.2944,-0.20597,-3517.47625,-0.27983,-0.18652,5440.204472383,-1588.96135,-0.24706,-0.15264
30327,30510,c1cccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,POMGEXBPORCHHN-UHFFFAOYSA-N,-2.39,296.26052,-46.02791,524.28087,6.14665,-1324.43373,-0.21445,-0.131,-1324.4821,-0.22091,-0.13964,2235.628309493,-1400.57552,-0.24494,-0.14614
30328,30511,c1c(N)c(N)cc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,PPGYBSUPBNUQIF-UHFFFAOYSA-N,-3.492,293.97164,-35.46516,520.45855,6.11528,-1134.42135,-0.20523,-0.11751,-1134.45775,-0.20766,-0.13131,1955.366885114,-1717.83022,-0.2566,-0.15387
30329,30512,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,PSHRQNKYBMLSRA-UHFFFAOYSA-N,-0.773,290.27634,-23.89296,516.49919,6.08279,-1222.10049,-0.24193,-0.13725,-1222.12443,-0.25687,-0.14396,1948.329449598,-1399.59846,-0.21707,-0.13391
30330,30513,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,PSOFJCUQGUHAAZ-UHFFFAOYSA-N,-3.306,321.4145,-22.43968,562.74425,6.46231,-1717.82898,-0.2584,-0.15466,-1717.8488,-0.26113,-0.15294,2711.257115347,-2894.02628,-0.27679,-0.1883
30331,30514,Fc1c(F)c(F)cc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,PUKUWFARGFBLMD-UHFFFAOYSA-N,-4.704,328.0254,-43.00579,578.49271,6.59156,-1400.57624,-0.2449,-0.14612,-1400.61771,-0.25773,-0.15106,2429.757802866,-3517.43823,-0.28898,-0.19434
30332,30515,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,PUSIAUWVWPOQJR-UHFFFAOYSA-N,-3.296,320.90374,-23.33291,561.27403,6.45025,-1717.83025,-0.25648,-0.1538,-1717.85136,-0.25902,-0.15291,2726.786680362,-1222.10361,-0.24185,-0.13997
30333,30516,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,PYDYPDLASBSLTD-UHFFFAOYSA-N,-1.577,299.37873,-44.56283,528.37381,6.18024,-1399.59851,-0.21707,-0.13385,-1399.64515,-0.22081,-0.13992,2408.880923409,-1300.32031,-0.17938,-0.10562
30334,30517,c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QCRFCIHNUNOADG-UHFFFAOYSA-N,-3.504,404.82567,-45.73302,686.00965,7.47393,-2894.02895,-0.27668,-0.18819,-2894.07636,-0.26949,-0.17491,4196.686942299,-1189.7216,-0.19543,-0.11489
30335,30518,Nc1c(N)c(N)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QDEXADXBEZAELP-UHFFFAOYSA-N,-3.509,436.75342,-43.77599,732.15216,7.85261,-3517.44143,-0.28892,-0.19414,-3517.4861,-0.27558,-0.17596,5260.223590489,-1212.18218,-0.23967,-0.13693
30336,30519,c1c(F)c(F)cc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,QICRQUJCVNFWEQ-UHFFFAOYSA-N,-4.306,291.11819,-23.1774,518.80773,6.10174,-1222.1036,-0.24181,-0.13995,-1222.12612,-0.25503,-0.1461,1933.801823216,-1965.72878,-0.25301,-0.15852
30337,30520,c1cc(F)c(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,QIXRJVHCXAMASI-UHFFFAOYSA-N,-4.689,320.66673,-57.4337,559.96764,6.43953,-1300.32023,-0.17943,-0.1055,-1300.38257,-0.19036,-0.12597,2391.095200913,-3517.43516,-0.29888,-0.19698
30338,30521,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QKFIGURDTYUZIS-UHFFFAOYSA-N,-3.42,302.75372,-41.97208,533.84648,6.22516,-1189.72341,-0.19547,-0.11473,-1189.76867,-0.19819,-0.13065,2095.448131287,-1245.02199,-0.18823,-0.11312
30339,30522,c1c(F)cc(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QQUOLKKLQJBODP-UHFFFAOYSA-N,-3.931,302.01079,-33.41084,537.22185,6.25286,-1212.18404,-0.23968,-0.13683,-1212.21701,-0.25421,-0.14589,2058.332706629,-2894.0332,-0.27725,-0.18223
30340,30523,c1cccc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,QVIOTUWHYYOUQP-UHFFFAOYSA-N,-3.597,398.15898,-73.05616,684.99278,7.46558,-1965.73042,-0.25296,-0.15851,-1965.80027,-0.26262,-0.16288,3823.66847261,-1420.40378,-0.25003,-0.14502
30341,30524,Fc1c(F)c(F)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QWCYRCXBVWKMGZ-UHFFFAOYSA-N,-4.318,311.62297,-47.90933,546.8864,6.33217,-1245.02323,-0.18829,-0.11302,-1245.07499,-0.19058,-0.13048,2241.662435827,-2894.02992,-0.28913,-0.19219
30342,30525,Oc1cc(O)cc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,QWMSKPCXONQINN-UHFFFAOYSA-N,-3.259,396.8797,-38.01149,681.71755,7.4387,-2894.03702,-0.2771,-0.18221,-2894.07554,-0.27038,-0.16976,4206.873552287,-1134.41215,-0.19446,-0.12073
30343,30526,O=C(O)c1c(C(=O)O)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,QXSKIHHMSIUMGV-UHFFFAOYSA-N,-3.423,304.39051,-23.33907,541.1693,6.28525,-1420.40522,-0.24987,-0.14493,-1420.42701,-0.25441,-0.14684,2207.026616103,-1245.02432,-0.1934,-0.10687
30344,30527,Fc1cc(F)c(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,RANDAODCWFJTMY-UHFFFAOYSA-N,-4.72,398.03529,-40.91061,672.91066,7.36643,-2894.03346,-0.28916,-0.19206,-2894.07567,-0.27739,-0.17549,4322.687859677,-1300.32513,-0.18442,-0.09993
30345,30528,Fc1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,RCUAHZWJIIHFOB-UHFFFAOYSA-N,-4.648,296.04497,-38.94212,525.11207,6.15347,-1134.41367,-0.19442,-0.12067,-1134.45416,-0.19894,-0.13762,1937.95149845,-1816.97087,-0.26079,-0.15629
30346,30529,c1c(N)cc(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,REDHELDLVDNCCJ-UHFFFAOYSA-N,-3.445,311.60216,-48.21232,546.7048,6.33068,-1245.02556,-0.19343,-0.10663,-1245.07937,-0.19795,-0.1234,2238.105445708,-1519.5415,-0.24944,-0.14824
30347,30530,O=S(=O)(O)c(c1)ccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,REJJNFBGEWDXAL-UHFFFAOYSA-N,-2.662,321.62011,-57.74452,562.62485,6.46133,-1300.32509,-0.18453,-0.09978,-1300.388,-0.19046,-0.12112,2382.470997668,-1420.39479,-0.24676,-0.14496
30348,30531,O=C(O)c1cccc(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,RETAPZIMRHKXMX-UHFFFAOYSA-N,-3.506,326.90538,-22.15063,569.4529,6.51737,-1816.9709,-0.26068,-0.15621,-1816.9901,-0.2648,-0.15361,2893.59547995,-4140.82866,-0.30454,-0.21383
30349,30532,c1ccc(O)c(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,RITWLVACGNJCOH-UHFFFAOYSA-N,-3.561,308.5101,-24.99198,543.49246,6.30432,-1519.54257,-0.24925,-0.1481,-1519.56676,-0.2552,-0.15041,2409.481599324,-2894.02797,-0.28515,-0.18456
30350,30533,c1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,RKTNODISROALGV-UHFFFAOYSA-N,-4.696,302.10163,-25.59712,533.94251,6.22594,-1420.39609,-0.24654,-0.14482,-1420.42148,-0.25482,-0.14843,2259.432381562,-2894.02349,-0.27197,-0.18099
30351,30534,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,RLSVTYRJDMAFJV-UHFFFAOYSA-N,-0.605,472.52994,-51.79593,778.51824,8.23312,-4140.83263,-0.30436,-0.21363,-4140.88695,-0.29158,-0.1876,6604.148357595,-1189.70986,-0.19304,-0.10702
30352,30535,c1cc(F)cc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,RLYBOWHEXXHUKN-UHFFFAOYSA-N,-3.902,404.64798,-45.70505,687.37619,7.48514,-2894.0308,-0.28503,-0.18447,-2894.07865,-0.27516,-0.17148,4225.841209025,-4764.22591,-0.30819,-0.21958
30353,30536,O=S(=O)(O)c(c1)ccc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,ROHAIZPWDRFGDB-UHFFFAOYSA-N,-2.643,411.82098,-50.4569,703.21274,7.61511,-2894.02651,-0.27189,-0.18088,-2894.07969,-0.26819,-0.17105,4106.639973975,-1222.09777,-0.24183,-0.13918
30354,30537,Fc1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,RONNGWRFRIADCS-UHFFFAOYSA-N,-4.816,306.99724,-49.58712,543.50274,6.3044,-1189.71081,-0.19305,-0.10695,-1189.76495,-0.19507,-0.12658,2052.325896741,-1618.68439,-0.2558,-0.15311
30355,30538,c1ccc(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,RPXKVXRHEJYHGU-UHFFFAOYSA-N,-3.639,507.34487,-56.03739,824.90743,8.61383,-4764.22784,-0.30808,-0.21958,-4764.2877,-0.29826,-0.18922,7855.666070946,-4764.20478,-0.29835,-0.21807
30356,30539,c1c(N)ccc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,RRFFEYSCIUQSRB-UHFFFAOYSA-N,-3.685,290.59584,-23.19388,517.04613,6.08728,-1222.09776,-0.24171,-0.13915,-1222.12038,-0.25452,-0.14546,1939.019954523,-1474.75319,-0.2203,-0.12493
30357,30540,c1c(F)c(F)cc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,RVEBOEHJECYIHM-UHFFFAOYSA-N,-4.315,315.80365,-22.69082,555.74297,6.40486,-1618.68666,-0.25559,-0.15296,-1618.70675,-0.25591,-0.15246,2536.113819066,-1174.10832,-0.22879,-0.12265
30358,30541,O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,RYPFJEKRLZIEHC-UHFFFAOYSA-N,-3.234,305.75189,-50.71736,540.14095,6.27681,-1474.75325,-0.22037,-0.12484,-1474.80768,-0.22044,-0.13441,2546.88276344,-3517.43396,-0.30195,-0.2007
30359,30542,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,SAKHCXYUNNBPKK-UHFFFAOYSA-N,-0.801,289.31683,-41.91857,517.09074,6.08765,-1174.1123,-0.22864,-0.12247,-1174.15777,-0.23332,-0.13566,1914.743180134,-2270.61563,-0.26212,-0.17631
30360,30543,O=C(O)c(c1)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,SAQHRDDFIOIIIG-UHFFFAOYSA-N,-3.532,437.86513,-47.47583,732.80809,7.85799,-3517.43763,-0.30186,-0.20054,-3517.48674,-0.28961,-0.17706,5411.497244942,-4140.8153,-0.29678,-0.20586
30361,30544,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,SATKQPFTDLQTIK-UHFFFAOYSA-N,-3.533,352.84267,-32.78833,604.23009,6.80278,-2270.61695,-0.26213,-0.17622,-2270.64998,-0.26261,-0.16981,3357.182711534,-1519.5337,-0.24923,-0.14985
30362,30545,Nc1cc(N)c(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,SAVYVKXZPJIQTM-UHFFFAOYSA-N,-3.586,461.86478,-48.06358,773.69329,8.19353,-4140.82004,-0.2966,-0.20571,-4140.8703,-0.28579,-0.18479,6534.58050506,-1588.95612,-0.24684,-0.15312
30363,30546,c1ccc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,SBNBBUFIDUHVGG-UHFFFAOYSA-N,-3.295,308.53766,-23.11538,543.29211,6.30267,-1519.53446,-0.24916,-0.1498,-1519.55598,-0.25917,-0.15207,2408.265130864,-1174.11635,-0.22766,-0.13052
30364,30547,c1ccc(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,SEJLEJGVUVDORO-UHFFFAOYSA-N,-3.633,351.77847,-53.58009,614.72461,6.88891,-1588.95718,-0.24682,-0.15311,-1589.00894,-0.25831,-0.15815,2869.1443126,-1222.10841,-0.24441,-0.13705
30365,30548,c1cc(N)c(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,SLKUSDVZJHYUCP-UHFFFAOYSA-N,-3.477,287.24196,-34.74006,512.59128,6.05072,-1174.11992,-0.2276,-0.13029,-1174.15635,-0.23128,-0.13966,1939.975571922,-1410.9319,-0.1785,-0.09892
30366,30549,c1cccc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,SOEABJCXAOHVNW-UHFFFAOYSA-N,-3.596,292.05635,-23.26382,521.9032,6.12714,-1222.10844,-0.24439,-0.13704,-1222.13068,-0.2533,-0.14264,1910.934796709,-4140.79357,-0.29522,-0.21504
30367,30550,Fc1c(F)cc(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,SRAZBIISSZBQQW-UHFFFAOYSA-N,-4.646,336.21203,-65.0815,581.93927,6.61984,-1410.93352,-0.1785,-0.09871,-1411.00528,-0.19011,-0.11965,2716.854016774,-2154.10765,-0.25236,-0.15872
30368,30551,c1ccc(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,SRZZUSDFLGBDSR-UHFFFAOYSA-N,-3.387,460.14806,-47.35687,745.79184,7.96455,-4140.79807,-0.29525,-0.21488,-4140.84758,-0.27957,-0.19954,6800.36660341,-1399.6013,-0.21582,-0.13091
30369,30552,c1c(F)c(F)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,SSFHOXWVZQSRRQ-UHFFFAOYSA-N,-3.965,416.69118,-82.60971,709.77172,7.66894,-2154.10753,-0.25232,-0.15873,-2154.18676,-0.26462,-0.16589,4487.133204229,-1321.25096,-0.24514,-0.144
30370,30553,c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,STJFHCXHOWRGCQ-UHFFFAOYSA-N,-1.529,299.92445,-47.79142,529.40913,6.18874,-1399.60129,-0.21586,-0.13083,-1399.65173,-0.2182,-0.13771,2402.882063086,-2154.11119,-0.25495,-0.16012
30371,30554,c1ccc(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,SUJHDLNVTHCTNR-UHFFFAOYSA-N,-3.682,297.09462,-24.53259,528.07925,6.17783,-1321.25095,-0.24502,-0.14398,-1321.27503,-0.25409,-0.14789,2082.37001738,-1625.05955,-0.20982,-0.11704
30372,30555,Fc1cc(F)c(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,SVNVSSSJJROJLQ-UHFFFAOYSA-N,-4.737,419.97979,-82.48726,718.79643,7.743,-2154.11106,-0.25492,-0.16014,-2154.18927,-0.26369,-0.16586,4457.377005576,-1965.72874,-0.25291,-0.15831
30373,30556,Fc1ccc(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,SWSQCWSDXUHWOA-UHFFFAOYSA-N,-4.232,315.20131,-63.7301,556.08397,6.40765,-1625.05961,-0.20986,-0.11689,-1625.13124,-0.21665,-0.13007,2907.208901469,-1189.71082,-0.19055,-0.12145
30374,30557,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,SXAOLAJJJOLZTI-UHFFFAOYSA-N,-2.542,398.75155,-73.25477,685.14757,7.46685,-1965.73022,-0.25311,-0.15825,-1965.80037,-0.26304,-0.16224,3848.141116341,-1474.74871,-0.21272,-0.12532
30375,30558,Oc1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,TXABKFQTKCIHDT-UHFFFAOYSA-N,-3.579,303.71439,-41.95134,536.05872,6.24331,-1189.71175,-0.1907,-0.12132,-1189.75692,-0.19092,-0.13776,2085.908186835,-1777.33294,-0.24904,-0.14749
30376,30559,c1c(F)ccc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,TXYNPEFKNPXPPB-UHFFFAOYSA-N,-3.905,305.74588,-55.38627,540.97877,6.28369,-1474.74876,-0.21281,-0.12523,-1474.80971,-0.21706,-0.13708,2563.966437555,-1249.27594,-0.22219,-0.12608
30377,30560,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,TYQBYPJKRHQNCR-UHFFFAOYSA-N,-1.511,373.87726,-64.95477,648.54925,7.1665,-1777.33418,-0.24904,-0.14746,-1777.3967,-0.2599,-0.15281,3437.38015089,-1079.11095,-0.20796,-0.12594
30378,30561,Fc1ccc(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,UBWFBYHMGDJAID-UHFFFAOYSA-N,-4.244,292.39314,-41.34124,521.49904,6.12382,-1249.27591,-0.22227,-0.12602,-1249.31975,-0.22553,-0.13611,2077.047634194,-2894.0071,-0.2665,-0.18971
30379,30562,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,UELMRFZRJBGTMQ-UHFFFAOYSA-N,-3.307,286.09904,-29.22442,509.43955,6.02485,-1079.11094,-0.20804,-0.12587,-1079.14051,-0.20818,-0.13856,1805.411490531,-1777.34828,-0.25254,-0.15616
30380,30563,c1c(O)c(O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,UEUZLCXLGVIQAW-UHFFFAOYSA-N,-3.33,387.1483,-36.03028,666.92377,7.31729,-2894.0102,-0.26652,-0.18955,-2894.04665,-0.26425,-0.18193,4411.87084117,-1134.41434,-0.20288,-0.11487
30381,30564,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,UFOOZZNMRHRDGN-UHFFFAOYSA-N,-3.31,377.89984,-62.88111,655.35711,7.22237,-1777.34959,-0.25252,-0.15615,-1777.40968,-0.26149,-0.15908,3296.95294356,-1189.71569,-0.19322,-0.10838
30382,30565,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,UKWGJUFJWUDXTC-UHFFFAOYSA-N,-0.588,296.13379,-40.11385,525.31101,6.15511,-1134.41513,-0.20293,-0.11481,-1134.45734,-0.20426,-0.13101,1933.896950901,-1245.0157,-0.18373,-0.12026
30383,30566,Fc1cc(F)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,UOGKQFDWYNZNBG-UHFFFAOYSA-N,-3.916,304.88451,-46.4296,539.28373,6.26978,-1189.7166,-0.19335,-0.10824,-1189.76756,-0.1981,-0.12667,2073.460511271,-1519.54766,-0.25191,-0.14919
30384,30567,Nc1c(N)cc(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,UQCZGODYZUHLPR-UHFFFAOYSA-N,-3.398,310.58857,-46.95626,544.21636,6.31026,-1245.01657,-0.1838,-0.12016,-1245.06656,-0.19065,-0.13713,2254.584513893,-1174.11738,-0.22383,-0.13134
30385,30568,c1c(O)cc(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,UQHAUPWUSITCIU-UHFFFAOYSA-N,-3.7,309.44165,-24.10577,546.48692,6.32889,-1519.54894,-0.25187,-0.14909,-1519.57171,-0.25815,-0.15028,2390.020042905,-1324.44147,-0.21742,-0.13435
30386,30569,c1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,USRCLWMTPZNMKG-UHFFFAOYSA-N,-4.798,286.75994,-31.47002,512.21979,6.04767,-1174.12126,-0.22374,-0.13117,-1174.15347,-0.22556,-0.13972,1945.504722444,-2154.108,-0.25579,-0.15986
30387,30570,c1ccc(F)c(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,UTLFHBUYJJTEHX-UHFFFAOYSA-N,-3.963,294.72424,-42.53846,520.96431,6.11943,-1324.44147,-0.21745,-0.1343,-1324.48581,-0.22122,-0.1401,2252.506927864,-2530.87321,-0.25769,-0.16178
30388,30571,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,UTTLLMFNGCGYNP-UHFFFAOYSA-N,-0.755,419.51673,-82.70772,718.00868,7.73654,-2154.10783,-0.25574,-0.15985,-2154.18664,-0.26425,-0.16576,4417.7157139,-1519.54734,-0.25258,-0.14773
30389,30572,Nc1cccc(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,UTXSWFBZLPMPLA-UHFFFAOYSA-N,-3.384,461.43626,-102.0744,786.89178,8.30184,-2530.87168,-0.25768,-0.16179,-2530.96854,-0.26667,-0.16668,5676.752212893,-1965.72782,-0.25069,-0.15723
30390,30573,c1ccc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,UWMYHXOEAAIDTC-UHFFFAOYSA-N,-2.922,309.94186,-23.0706,547.71568,6.33898,-1519.54828,-0.25246,-0.14764,-1519.56963,-0.25892,-0.14888,2375.547994501,-1355.62342,-0.17858,-0.10165
30391,30574,Nc1ccc(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,UWYHLOQVMIAWIS-UHFFFAOYSA-N,-3.414,396.0256,-73.20644,679.18478,7.41792,-1965.72887,-0.25063,-0.15721,-1965.79939,-0.26395,-0.16246,3911.539286105,-1519.53846,-0.25156,-0.15088
30392,30575,c1cc(N)cc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,VBQOZBULLMJGLY-UHFFFAOYSA-N,-3.676,329.42404,-62.38944,573.74167,6.55257,-1355.62497,-0.17864,-0.10145,-1355.69356,-0.19006,-0.12359,2539.305755054,-1355.62499,-0.18459,-0.09995
30393,30576,c1cccc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,VCWWMVQUZDKEOH-UHFFFAOYSA-N,-3.959,329.30797,-60.10949,574.12458,6.55571,-1355.62647,-0.18464,-0.09977,-1355.69343,-0.19004,-0.12019,2538.145720153,-1519.54049,-0.25012,-0.14807
30394,30577,Oc1ccc(O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,VEOUGZVBNQIRQI-UHFFFAOYSA-N,-3.664,308.95255,-24.06135,544.65072,6.31382,-1519.5414,-0.24993,-0.148,-1519.56418,-0.25521,-0.149,2395.402337469,-1249.28276,-0.22602,-0.13426
30395,30578,Fc1cc(F)c(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,VKGQVXYDHLIOJG-UHFFFAOYSA-N,-4.607,290.28793,-34.97865,517.72732,6.09287,-1249.28275,-0.22611,-0.1342,-1249.31851,-0.22592,-0.14086,2099.30406814,-1324.4439,-0.2202,-0.1375
30396,30579,O=C(O)c(c1)ccc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,VNQJWBCWWKRMJM-UHFFFAOYSA-N,-3.287,292.97152,-38.23702,515.89235,6.07781,-1324.4439,-0.22023,-0.13744,-1324.48237,-0.22141,-0.14051,2272.775689778,-1300.32527,-0.17064,-0.10104
30397,30580,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,VPOUIRFNUJAPTA-UHFFFAOYSA-N,-3.292,321.69464,-57.43394,563.14137,6.46557,-1300.32517,-0.17072,-0.10089,-1300.38881,-0.18263,-0.12337,2380.210689402,-1519.54122,-0.25141,-0.14902
30398,30581,c1c(F)ccc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,VRFOPZGVJGWXKM-UHFFFAOYSA-N,-4.269,308.88034,-24.15595,545.62983,6.32186,-1519.54203,-0.25118,-0.14896,-1519.56506,-0.25778,-0.15038,2395.572802591,-1098.95445,-0.23089,-0.12761
30399,30582,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,VRKPPMLEOAPDHY-UHFFFAOYSA-N,-1.585,283.78201,-32.39212,507.90153,6.01223,-1098.95614,-0.23081,-0.12753,-1098.99021,-0.23354,-0.13916,1785.584781951,-1189.71616,-0.19522,-0.11363
30400,30583,Nc1cccc(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,VTPWJWRNPYSGON-UHFFFAOYSA-N,-3.682,304.79977,-45.03338,538.75526,6.26544,-1189.7172,-0.19524,-0.1135,-1189.76559,-0.19504,-0.13071,2074.409742445,-1420.39358,-0.24733,-0.14514
30401,30584,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,VUGTXWHSKVCRFM-UHFFFAOYSA-N,-3.289,303.04467,-23.23413,536.28994,6.24521,-1420.3948,-0.24725,-0.14501,-1420.4169,-0.25694,-0.14839,2235.666367053,-3517.42733,-0.29287,-0.19202
30402,30585,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,VXAJIVJSZUWBHY-UHFFFAOYSA-N,-3.419,439.24094,-50.39765,733.88936,7.86686,-3517.43049,-0.29282,-0.19194,-3517.48358,-0.28163,-0.173,5263.526848092,-1466.24063,-0.17785,-0.09521
30403,30586,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,VYOAWTAFWRXJTK-UHFFFAOYSA-N,-3.275,343.14195,-69.813,590.14112,6.68715,-1466.24044,-0.17787,-0.09505,-1466.3168,-0.18987,-0.11463,2898.48794322,-1189.7206,-0.171,-0.1067
30404,30587,O=C(O)c1cc(C(=O)O)cc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,VYURGEXHBXHXEB-UHFFFAOYSA-N,-3.306,304.26636,-47.06946,535.6682,6.24011,-1189.72167,-0.1711,-0.10649,-1189.7717,-0.18025,-0.1259,2087.74745194,-1245.01186,-0.19194,-0.10308
30405,30588,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,WAVPFHUBOOTYKW-UHFFFAOYSA-N,-0.595,315.67151,-54.63301,557.19719,6.41679,-1245.0126,-0.19196,-0.10301,-1245.07321,-0.19473,-0.12442,2194.769419824,-4764.209,-0.3045,-0.20872
30406,30589,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,WAYARADFPDLOLD-UHFFFAOYSA-N,-0.809,496.18502,-51.7156,804.82553,8.44902,-4764.21192,-0.30441,-0.20867,-4764.2666,-0.2896,-0.18571,7781.951452489,-4140.82599,-0.29097,-0.20075
30407,30590,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,WDQYVIGYIPOXHL-UHFFFAOYSA-N,-1.516,396.74643,-74.05818,681.71233,7.43866,-1965.72348,-0.25099,-0.15772,-1965.79461,-0.26115,-0.16238,3944.747634975,-1965.72249,-0.25096,-0.15771
30408,30591,Fc1cccc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,WJLGGTZNBOECBN-UHFFFAOYSA-N,-4.062,291.12818,-23.63204,518.98368,6.10318,-1222.10415,-0.24243,-0.13805,-1222.12732,-0.25303,-0.1439,1929.727279578,-1222.10413,-0.24247,-0.13807
30409,30592,Fc1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,WJWDUWZHYKWNBA-UHFFFAOYSA-N,-4.915,310.79592,-47.8597,544.85294,6.31548,-1245.0308,-0.1739,-0.11141,-1245.08238,-0.18278,-0.12984,2257.189398555,-1245.02871,-0.17384,-0.11161
30410,30593,Nc1cccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,WTWVUSXRQDDNDZ-UHFFFAOYSA-N,-3.653,297.93961,-50.41952,529.24984,6.18743,-1324.43099,-0.22215,-0.12518,-1324.48531,-0.22155,-0.13711,2215.855938036,-1324.43097,-0.22213,-0.12521
30411,30594,c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,WUPNDSVSSOCNST-UHFFFAOYSA-N,-2.656,432.7469,-45.8446,720.78899,7.75935,-3517.43157,-0.29567,-0.19924,-3517.47937,-0.2845,-0.17681,5374.471731534,-3517.4289,-0.2958,-0.19931
30412,30595,c1c(F)c(F)c(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,WUWHBPIHCHSLAG-UHFFFAOYSA-N,-4.363,301.08642,-48.80606,533.11518,6.21915,-1399.59607,-0.22082,-0.1281,-1399.64854,-0.2206,-0.13747,2388.361309212,-1399.59606,-0.22081,-0.12817
30413,30596,c1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,WXYTVXIUYHXBQE-UHFFFAOYSA-N,-3.531,297.54697,-46.46845,528.5506,6.18169,-1324.43051,-0.21836,-0.12465,-1324.4805,-0.22031,-0.13584,2224.665885603,-1519.54201,-0.25179,-0.14759
30414,30597,Fc1c(F)ccc(c12)c(O)c3c(c2O)c(F)c(F)c(c3C)C(=O)O,WZWYMZBDHSNAEH-UHFFFAOYSA-N,-4.715,287.18515,-35.54706,513.00225,6.05409,-1174.11893,-0.23257,-0.13064,-1174.15625,-0.2339,-0.14042,1936.371077202,-1324.43052,-0.21832,-0.1247
30415,30598,O=C(O)c1cccc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,XDKCKBGECPJEBG-UHFFFAOYSA-N,-3.305,295.45225,-40.74794,525.17009,6.15395,-1324.43932,-0.22543,-0.12944,-1324.48146,-0.22585,-0.13659,2243.493793353,-1174.11651,-0.23265,-0.1308
30416,30599,Oc1c(O)ccc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,XEYCHKJOXSCVOR-UHFFFAOYSA-N,-3.559,304.55641,-49.72364,536.67571,6.24838,-1474.75813,-0.21545,-0.12912,-1474.81069,-0.2181,-0.13552,2561.922233662,-1324.43932,-0.2254,-0.12951
30417,30600,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,XHGOSLJFPQHZIQ-UHFFFAOYSA-N,-3.116,285.14136,-22.99463,510.02106,6.02963,-1122.95483,-0.23942,-0.13422,-1122.97727,-0.25194,-0.1421,1783.78922764,-1474.75814,-0.21542,-0.1292
30418,30601,Nc1ccc(N)c(c12)c(O)c3c(c2O)c(N)c(N)c(c3C)C(=O)O,XHOFSCLJNLZBNH-UHFFFAOYSA-N,-3.518,419.89494,-83.11714,718.49345,7.74051,-2154.1116,-0.25351,-0.15914,-2154.19071,-0.26462,-0.16312,4468.49682966,-1122.95479,-0.23945,-0.13425
30419,30602,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,XJSDXGBFQFDQHB-UHFFFAOYSA-N,-3.235,294.48357,-47.72004,524.53816,6.14876,-1249.26884,-0.21932,-0.12159,-1249.32051,-0.22115,-0.13544,2055.060312114,-2154.1117,-0.2536,-0.15915
30420,30603,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,XKBXPZHCMWPLEY-UHFFFAOYSA-N,-1.507,433.885,-47.83721,744.52463,7.95415,-3517.41747,-0.27883,-0.19505,-3517.46735,-0.27071,-0.18279,5296.137300292,-1249.26888,-0.21927,-0.12164
30421,30604,Nc1ccc(N)c(c12)c(O)c3c(c2O)c(N)cc(c3C)C(=O)O,XSEYZLFHZVNERH-UHFFFAOYSA-N,-3.429,307.31619,-58.89252,544.26919,6.31069,-1474.74192,-0.20982,-0.11827,-1474.80699,-0.21682,-0.13301,2545.80688869,-3517.41384,-0.27894,-0.19521
30422,30605,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,XTAZVFCJXQLWGN-UHFFFAOYSA-N,-3.305,303.4244,-24.47556,538.21617,6.26102,-1420.39893,-0.24744,-0.14623,-1420.42241,-0.25414,-0.14813,2226.00633027,-1474.74192,-0.20974,-0.11836
30423,30606,O=C(O)c1cccc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,XWRXEMSYNRPCDE-UHFFFAOYSA-N,-3.446,563.48647,-60.89807,872.28999,9.00269,-6010.97279,-0.30693,-0.22773,-6011.03826,-0.30144,-0.20198,10896.919590131,-1420.39696,-0.24761,-0.14635
30424,30607,c1cccc(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,XXLAMKABCSWXJK-UHFFFAOYSA-N,-3.735,353.84424,-52.55691,618.73142,6.92179,-1588.96646,-0.24996,-0.1542,-1589.01651,-0.26032,-0.15854,2812.693133065,-6010.96816,-0.30704,-0.22787
30425,30608,c1cccc(c12)c(O)c3c(c2O)c(C(=O)O)c(C(=O)O)c(c3C)C(=O)O,XYHUJQKUKGTYOU-UHFFFAOYSA-N,-3.471,501.69719,-53.78981,841.16936,8.74729,-4764.22002,-0.3052,-0.21554,-4764.27679,-0.29114,-0.18871,7813.805221187,-1588.96487,-0.25004,-0.15421
30426,30609,Nc1c(N)c(N)c(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,XYHVZXWKHNYKAN-UHFFFAOYSA-N,-3.53,392.6984,-37.61845,679.30187,7.41888,-2894.01956,-0.27244,-0.19696,-2894.05713,-0.26577,-0.18505,4405.262819497,-4764.2175,-0.30525,-0.21562
30427,30610,c1c(F)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,YGSZGBLHWLSJGX-UHFFFAOYSA-N,-3.666,296.35201,-46.86505,526.14639,6.16196,-1324.43721,-0.2288,-0.12888,-1324.48759,-0.23157,-0.13793,2232.948499052,-2894.01735,-0.27244,-0.19707
30428,30611,Fc1c(F)cc(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,YHVNDSRJTRELMB-UHFFFAOYSA-N,-4.802,473.58494,-54.05044,801.11919,8.41861,-4140.82297,-0.30074,-0.20344,-4140.87995,-0.28442,-0.18427,6453.034854078,-1324.43722,-0.22883,-0.12893
30429,30612,c1c(O)ccc(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,YIJSOXQDLXDNCN-UHFFFAOYSA-N,-3.671,326.62914,-59.79666,565.79263,6.48733,-1355.63577,-0.16894,-0.10302,-1355.70011,-0.17961,-0.12025,2578.761467469,-4140.81948,-0.30078,-0.2036
30430,30613,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,YJPBYKJSGMSUBL-UHFFFAOYSA-N,-1.547,318.12941,-28.57654,556.25661,6.40907,-1647.2154,-0.2519,-0.15828,-1647.24425,-0.25927,-0.15799,2449.135728369,-1355.63266,-0.16895,-0.10333
30431,30614,c1c(F)cc(F)c(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,YKTIQHIKZYTHOS-UHFFFAOYSA-N,-4.29,305.31033,-52.5475,540.47674,6.27957,-1474.74966,-0.21362,-0.12498,-1474.80674,-0.21709,-0.13585,2569.157819774,-1647.21384,-0.25199,-0.1584
30432,30615,c1cccc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,YLFYADDUZPHPSW-UHFFFAOYSA-N,-3.819,318.96303,-54.603,555.25552,6.40086,-1300.33649,-0.16849,-0.10256,-1300.39577,-0.17952,-0.12013,2418.024053495,-1474.74964,-0.21354,-0.12511
30433,30616,c1c(O)ccc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,YLKMKRLADLTLGK-UHFFFAOYSA-N,-3.618,296.32479,-45.52463,524.60154,6.14928,-1324.43544,-0.2135,-0.12751,-1324.48352,-0.21808,-0.13622,2238.634255042,-1300.33649,-0.16848,-0.10274
30434,30617,c1c(O)c(O)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,YMJYLFCVTMTLRG-UHFFFAOYSA-N,-3.69,420.55938,-39.9406,688.37912,7.49337,-3517.3884,-0.27335,-0.20662,-3517.42864,-0.26582,-0.19836,5687.926390789,-1324.43549,-0.21342,-0.12758
30435,30618,Nc1cc(N)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,YVRDGJVUNMTOPN-UHFFFAOYSA-N,-3.629,302.67306,-52.18782,535.94613,6.24239,-1399.58935,-0.21773,-0.12187,-1399.64551,-0.22026,-0.13402,2371.009926514,-4140.8296,-0.30198,-0.21064
30436,30619,O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,YXOUFAICSQJQDD-UHFFFAOYSA-N,-0.777,466.75116,-49.51617,769.02382,8.15521,-4140.82523,-0.30365,-0.207,-4140.87731,-0.28788,-0.18499,6575.258266774,-3517.38686,-0.27331,-0.20666
30437,30620,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,ZAHGWZZNXSMOBM-UHFFFAOYSA-N,-1.522,349.05997,-53.73354,607.5372,6.82992,-1588.95631,-0.24549,-0.14947,-1589.00879,-0.25854,-0.15528,2924.517633516,-1399.58936,-0.21767,-0.12193
30438,30621,c1cc(F)c(F)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ZEFNFYFXXJKJOK-UHFFFAOYSA-N,-3.989,304.17704,-32.26045,539.75095,6.27361,-1212.19382,-0.24133,-0.14373,-1212.22482,-0.25548,-0.15049,2008.954058742,-4140.8205,-0.30378,-0.20715
30439,30622,Nc1c(N)cc(N)c(c12)c(O)c3c(c2O)cc(N)c(c3C)C(=O)O,ZFJBFPSVCSHQBX-UHFFFAOYSA-N,-3.399,495.84609,-52.80271,803.1527,8.43529,-4764.20706,-0.2973,-0.21441,-4764.26217,-0.27919,-0.19653,7827.18474771,-1588.95482,-0.24559,-0.14951
30440,30623,Nc1c(N)cc(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ZFOJSTUAIDPBDI-UHFFFAOYSA-N,-3.531,372.78016,-63.66324,643.90823,7.12841,-1777.33876,-0.24769,-0.1557,-1777.40027,-0.25947,-0.16174,3433.078814773,-1212.19197,-0.24137,-0.14388
30441,30624,O=S(=O)(O)c(c1)ccc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ZGKAYMNWXIWVEV-UHFFFAOYSA-N,-1.542,531.28695,-58.2031,857.54976,8.88172,-5387.60671,-0.30456,-0.22604,-5387.66972,-0.29968,-0.19935,9345.237196073,-4764.20476,-0.29733,-0.21449
30442,30625,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)c(O)c3c(c2O)c(S(=O)(=O)O)cc(c3C)C(=O)O,ZHHDLKHGUQTIKR-UHFFFAOYSA-N,-0.724,291.16515,-40.09837,516.7097,6.08452,-1249.27733,-0.21505,-0.13171,-1249.31923,-0.22097,-0.13977,2091.104074582,-1777.33747,-0.24767,-0.15575
30443,30626,c1cc(O)cc(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,ZHNRIGNFFVIIGO-UHFFFAOYSA-N,-3.605,297.0485,-22.55548,527.05539,6.16942,-1321.24364,-0.24437,-0.1434,-1321.26491,-0.2555,-0.14804,2082.604757642,-5387.59996,-0.30464,-0.22629
30444,30627,Oc1cc(O)c(O)c(c12)c(O)c3c(c2O)c(O)cc(c3C)C(=O)O,ZINCIFRKEOWWJE-UHFFFAOYSA-N,-3.261,328.2717,-42.76366,577.83253,6.58614,-1400.57559,-0.24397,-0.15038,-1400.61664,-0.25671,-0.15695,2449.741742373,-1249.27735,-0.21502,-0.13177
30445,30628,Fc1cc(F)cc(c12)c(O)c3c(c2O)cc(F)c(c3C)C(=O)O,ZJGCZDPUVLYOGT-UHFFFAOYSA-N,-4.264,375.30059,-62.97188,649.86694,7.17731,-1777.34843,-0.2506,-0.1543,-1777.40893,-0.26221,-0.1583,3355.053231074,-1321.24361,-0.24451,-0.14344
30446,30629,c1cccc(c12)c(O)c3c(c2O)cc(S(=O)(=O)O)c(c3C)C(=O)O,ZJPSJXNYKWLMID-UHFFFAOYSA-N,-2.86,309.77347,-23.78914,548.06587,6.34185,-1519.54553,-0.2519,-0.14979,-1519.56769,-0.25516,-0.15043,2375.488157401,-1400.57412,-0.2439,-0.15044
30447,30630,c1c(F)ccc(c12)c(O)c3c(c2O)c(F)cc(c3C)C(=O)O,ZLQMOURGROTDJI-UHFFFAOYSA-N,-3.931,292.35986,-41.42892,520.48651,6.11551,-1249.27544,-0.22356,-0.12997,-1249.31901,-0.22162,-0.14034,2077.356585256,-1777.34779,-0.2506,-0.15427
30448,30631,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,ZLRAIRGTHBJNTL-UHFFFAOYSA-N,-3.299,285.16768,-29.28155,508.20795,6.01475,-1174.12622,-0.2367,-0.13516,-1174.15552,-0.23775,-0.14116,1957.819830561,-1519.54385,-0.25216,-0.14992
30449,30632,Oc1ccc(O)c(c12)c(O)c3c(c2O)cc(O)c(c3C)C(=O)O,ZNGHQIAXMQQATN-UHFFFAOYSA-N,-3.496,288.86537,-38.31537,515.03547,6.07078,-1174.11284,-0.22095,-0.12673,-1174.15325,-0.22133,-0.13902,1923.87054483,-1249.27544,-0.22353,-0.13
30450,30633,c1c(N)c(N)cc(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ZNKLRXOBEAFJMR-UHFFFAOYSA-N,-3.669,294.85113,-35.6146,522.89002,6.13524,-1134.41121,-0.19798,-0.12315,-1134.44958,-0.19847,-0.138,1942.609197503,-1174.1244,-0.23673,-0.13527
30451,30634,c1c(N)cc(N)c(c12)c(O)c3c(c2O)ccc(c3C)C(=O)O,ZPXAUCNLTLYDSC-UHFFFAOYSA-N,-3.626,375.52735,-64.0591,651.6473,7.19192,-1777.34045,-0.25019,-0.15491,-1777.40204,-0.26,-0.1587,3350.370970821,-1174.1104,-0.22097,-0.12691
30452,30635,c1cccc(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,ZVLGUCXWKQLHMF-UHFFFAOYSA-N,-3.464,303.38916,-48.8968,532.20363,6.21167,-1474.76309,-0.21798,-0.13191,-1474.81375,-0.21832,-0.13596,2577.182421098,-1134.41022,-0.19782,-0.12327
30453,30636,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)c3c(c2O)c(C(=O)O)cc(c3C)C(=O)O,ZVMBGBBPXBJKOR-UHFFFAOYSA-N,-3.29,291.49144,-22.89641,520.38074,6.11465,-1222.10093,-0.24202,-0.13838,-1222.12269,-0.25207,-0.14429,1920.885759791,-1777.33932,-0.25021,-0.15488
30454,30637,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)c3c(c2O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c3C)C(=O)O,ZYASRFSIJKQCTK-UHFFFAOYSA-N,-0.635,295.88522,-43.86244,525.53733,6.15696,-1324.43825,-0.22473,-0.12944,-1324.48457,-0.22586,-0.13762,2238.237838478,-1474.76312,-0.21794,-0.13201
30455,30638,Oc1c(O)c(O)cc(c12)c(O)c3c(c2O)c(O)c(O)c(c3C)C(=O)O,ZZBNLCDXDKPJOR-UHFFFAOYSA-N,-3.11,320.43207,-54.45218,560.68886,6.44545,-1300.32466,-0.18639,-0.10481,-1300.38524,-0.19055,-0.12302,2386.712822313,-1222.1009,-0.24194,-0.1384
30456,30639,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)c3c(c2O)cc(C(=O)O)c(c3C)C(=O)O,ZZQVGOHAXZXYIB-UHFFFAOYSA-N,-3.292,302.98302,-23.67764,536.09342,6.2436,-1420.39582,-0.24912,-0.14348,-1420.41863,-0.25696,-0.14654,2231.731294813,-1324.43825,-0.22467,-0.12951
30457,30640,c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,PSZKUURJDMPKFK-UHFFFAOYSA-N,-4.39,349.79353,-54.30644,609.53564,6.84632,-1588.95103,-0.24558,-0.14505,-1589.00381,-0.25807,-0.15195,2948.21154153,-1300.32482,-0.18631,-0.10497
30458,30641,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,ADERUIMIHURTKO-UHFFFAOYSA-N,-1.134,294.21588,-35.98437,519.93076,6.11095,-1134.41717,-0.17599,-0.12131,-1134.45438,-0.1807,-0.13722,1956.236801951,-1420.39366,-0.24925,-0.14366
30459,30642,O=S(=O)(O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)S(=O)(=O)O,AKOZALOUZGSJFY-UHFFFAOYSA-N,-1.299,327.84348,-42.84701,576.53747,6.57551,-1400.57305,-0.24364,-0.15076,-1400.61453,-0.25716,-0.15755,2427.113671614,-1588.94985,-0.24555,-0.14512
30460,30643,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4S(=O)(=O)O,ARXWLACCKYTFGW-UHFFFAOYSA-N,-0.945,299.40779,-44.65832,529.15954,6.18669,-1399.60162,-0.21664,-0.13084,-1399.64789,-0.21827,-0.13669,2408.469467292,-1134.4162,-0.17592,-0.12149
30461,30644,Oc1ccc(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(c4)O,ASHGMEAXGHDHQI-UHFFFAOYSA-N,-2.622,325.70327,-43.69016,573.13563,6.54759,-1400.56733,-0.243,-0.13967,-1400.61039,-0.25654,-0.14697,2485.73711979,-1400.57204,-0.24357,-0.15075
30462,30645,Nc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4N,AXQGBPYWSZXJTA-UHFFFAOYSA-N,-4.069,302.51947,-24.71123,535.38652,6.23779,-1420.39561,-0.24728,-0.14547,-1420.41992,-0.2549,-0.14824,2245.405540838,-1399.60164,-0.21661,-0.13091
30463,30646,Fc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4F,BBGUKWKPSDKGOK-UHFFFAOYSA-N,-4.843,328.51195,-60.38315,571.0757,6.53069,-1355.63372,-0.17044,-0.09808,-1355.70072,-0.18235,-0.11955,2554.491878607,-1400.56668,-0.24302,-0.13967
30464,30647,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4F,BCPNIUYRUJRXTP-UHFFFAOYSA-N,-4.757,314.4531,-23.87942,551.60031,6.37086,-1618.68278,-0.25175,-0.15127,-1618.70494,-0.25535,-0.15239,2571.545737075,-1420.39411,-0.24742,-0.14558
30465,30648,OC(=O)c1cc(C(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4C(=O)O,BEMJSUROJHRPQN-UHFFFAOYSA-N,-2.825,297.45704,-23.51109,529.27137,6.18761,-1321.25038,-0.24488,-0.14048,-1321.27287,-0.25309,-0.14476,2070.17997957,-1355.631,-0.17045,-0.09835
30466,30649,OC(=O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)C(=O)O,BESVLLZRALLYDQ-UHFFFAOYSA-N,-2.868,327.33408,-59.43639,568.51005,6.50963,-1355.63109,-0.1797,-0.10382,-1355.6964,-0.19028,-0.1226,2562.474971991,-1618.68083,-0.25207,-0.15148
30467,30650,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(F)cc(F)c4F,BGANJETVAFACQB-UHFFFAOYSA-N,-4.818,297.50079,-23.53089,528.86281,6.18426,-1321.25157,-0.24678,-0.14169,-1321.2741,-0.25414,-0.14596,2069.388816669,-1321.25032,-0.24496,-0.14051
30468,30651,Oc1ccc(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(O)c4O,BKICHLZIWBUIKZ-UHFFFAOYSA-N,-2.788,297.44241,-47.35529,528.47391,6.18106,-1324.43189,-0.22174,-0.12508,-1324.48217,-0.22163,-0.13602,2221.187094491,-1355.62896,-0.17966,-0.10408
30469,30652,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)S(=O)(=O)O,BPGGAQMIOQKDNC-UHFFFAOYSA-N,-1.03,427.48325,-44.50465,710.38111,7.67394,-3517.42759,-0.29452,-0.19416,-3517.47427,-0.28282,-0.17325,5341.856051435,-1321.25154,-0.24682,-0.14173
30470,30653,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,BPNZPPDIKDKBOO-UHFFFAOYSA-N,-0.982,289.07852,-33.7701,513.04454,6.05444,-1249.28504,-0.21891,-0.13656,-1249.31901,-0.22123,-0.14134,2113.123244412,-1324.43189,-0.22167,-0.12515
30471,30654,Fc1cc(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,BQNCHLHZCBYNOD-UHFFFAOYSA-N,-5.098,393.62941,-73.05104,681.54972,7.43732,-1965.7185,-0.24932,-0.15731,-1965.78829,-0.25983,-0.16516,3986.547847174,-3517.42385,-0.29464,-0.19427
30472,30655,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)N,BSIRAPSLRJCNBS-UHFFFAOYSA-N,-4.174,302.21363,-53.29748,536.05786,6.2433,-1399.58388,-0.21048,-0.12152,-1399.64287,-0.21686,-0.13537,2396.384426402,-1249.28504,-0.21887,-0.1366
30473,30656,Nc1c(N)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4N,BSUVCBSRPWDXQC-UHFFFAOYSA-N,-3.885,310.94014,-48.69565,544.05511,6.30894,-1245.02995,-0.17118,-0.10563,-1245.08284,-0.18007,-0.12275,2252.862387249,-1965.71746,-0.24932,-0.15731
30474,30657,OC(=O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,BTLJMQNHZHHUIR-UHFFFAOYSA-N,-3.473,296.62289,-23.94353,526.07561,6.16138,-1321.24741,-0.24469,-0.14091,-1321.27087,-0.25579,-0.14594,2088.769042893,-1399.58388,-0.21039,-0.12162
30475,30658,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,BZRFQNITXOVPKZ-UHFFFAOYSA-N,-2.71,353.20356,-53.38586,613.88165,6.88199,-1588.96037,-0.24832,-0.1481,-1589.0114,-0.25954,-0.15252,2888.868562793,-1245.02921,-0.17113,-0.10578
30476,30659,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,CAVNTJUMMTYFIB-UHFFFAOYSA-N,-0.923,451.44921,-56.29222,761.7881,8.09582,-3517.43363,-0.29439,-0.18958,-3517.49286,-0.28104,-0.17274,5189.71176736,-1321.24741,-0.24482,-0.14095
30477,30660,Nc1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4N,CCQAPASKNAVZCB-UHFFFAOYSA-N,-4.352,310.27326,-49.03406,541.12384,6.28488,-1245.03399,-0.16984,-0.10417,-1245.08562,-0.17944,-0.12024,2267.897305358,-1588.95859,-0.24847,-0.14811
30478,30661,O=S(=O)(O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,CFGTVMCHTQUIIM-UHFFFAOYSA-N,-1.102,371.93361,-45.10918,646.31223,7.14814,-2270.61858,-0.25909,-0.15581,-2270.666,-0.26376,-0.15297,3110.059536132,-3517.43183,-0.29438,-0.1896
30479,30662,Fc1cc(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4,CIZZRTUNHUMJHM-UHFFFAOYSA-N,-4.928,290.73295,-38.01234,517.65706,6.09229,-1249.28243,-0.23026,-0.13336,-1249.32226,-0.23162,-0.14091,2094.049820626,-1245.03337,-0.1698,-0.10438
30480,30663,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4S(=O)(=O)O,CSJQFWSVQOKYHR-UHFFFAOYSA-N,-0.906,322.5256,-57.67192,565.48811,6.48483,-1300.31844,-0.18526,-0.10243,-1300.3825,-0.19047,-0.12394,2364.595649943,-2270.6168,-0.25918,-0.15589
30481,30664,Nc1cc(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,CTLZXYDMPRMASH-UHFFFAOYSA-N,-4.093,302.13298,-42.4262,530.72001,6.1995,-1189.72813,-0.17338,-0.11298,-1189.77238,-0.18041,-0.12989,2109.691330441,-1249.28241,-0.23021,-0.1334
30482,30665,Nc1c(N)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(N)c4N,CUIVQFWMZPPIND-UHFFFAOYSA-N,-4.346,314.80232,-54.87731,554.53907,6.39498,-1245.02057,-0.18822,-0.1016,-1245.08024,-0.19486,-0.12396,2211.8033769,-1300.31857,-0.18514,-0.10254
30483,30666,Nc1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)cc4N,CWBBXCWAAQDNJJ-UHFFFAOYSA-N,-4.292,328.46569,-62.52617,571.09796,6.53087,-1355.63181,-0.17766,-0.09877,-1355.69949,-0.19008,-0.12067,2558.062010753,-1189.72764,-0.17326,-0.11315
30484,30667,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(F)c(F)c(F)c4F,CWGJGWYPIYOLOA-UHFFFAOYSA-N,-4.835,398.64647,-72.75772,687.09675,7.48285,-1965.73335,-0.25324,-0.15865,-1965.80272,-0.26269,-0.16283,3859.176615402,-1245.01923,-0.18818,-0.10167
30485,30668,Fc1cc(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(F)ccc4F,DASRGBMZFRCSTR-UHFFFAOYSA-N,-4.7,290.7682,-35.84473,515.17495,6.07192,-1249.28024,-0.21506,-0.13278,-1249.31693,-0.21809,-0.14003,2103.44398904,-1355.6292,-0.17765,-0.09897
30486,30669,Fc1ccc(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(F)ccc4F,DLHRYOHBSMSWAC-UHFFFAOYSA-N,-4.803,330.2863,-42.01253,581.4104,6.6155,-1400.58582,-0.2479,-0.14746,-1400.62541,-0.25953,-0.15145,2375.848894238,-1965.73167,-0.25333,-0.15868
30487,30670,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,DNYFASNIUHZPGZ-UHFFFAOYSA-N,-0.796,315.45785,-22.94257,554.59374,6.39542,-1618.68925,-0.25441,-0.15232,-1618.71003,-0.26018,-0.15248,2551.292714424,-1249.28026,-0.21497,-0.13284
30488,30671,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4S(=O)(=O)O,DPNZEGAFHLHJKH-UHFFFAOYSA-N,-1.016,374.91106,-63.39891,648.53273,7.16636,-1777.3461,-0.25017,-0.15448,-1777.40729,-0.2622,-0.15866,3324.867546424,-1400.58493,-0.24791,-0.14747
30489,30672,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)S(=O)(=O)O,DQWHUSPFHZNIED-UHFFFAOYSA-N,-1.146,306.11274,-49.84681,541.07559,6.28448,-1189.71862,-0.1894,-0.10563,-1189.77188,-0.19821,-0.12629,2068.811725812,-1321.25692,-0.24673,-0.14104
30490,30673,c1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)N,DRRLENCFFNQBHI-UHFFFAOYSA-N,-3.909,372.77502,-63.97591,644.02637,7.12938,-1777.33942,-0.24853,-0.15134,-1777.40155,-0.26025,-0.15581,3413.604781249,-1618.68793,-0.25441,-0.15242
30491,30674,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,DUHMHRAEPUHKGD-UHFFFAOYSA-N,-0.739,310.33916,-22.77433,548.96825,6.34926,-1519.54579,-0.25361,-0.14825,-1519.56648,-0.25512,-0.1488,2361.039256747,-1777.34518,-0.25016,-0.15448
30492,30675,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4S(=O)(=O)O,DUSFQDVTDRTDSZ-UHFFFAOYSA-N,-0.782,320.84924,-57.56604,560.42791,6.4433,-1300.33266,-0.16988,-0.09824,-1300.39532,-0.18255,-0.12056,2397.828309582,-1189.7176,-0.18938,-0.10581
30493,30676,Fc1c(F)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,FAFQDDRMBXUFAN-UHFFFAOYSA-N,-5.024,302.52302,-24.21701,534.91831,6.23395,-1420.39565,-0.2467,-0.14649,-1420.41906,-0.2573,-0.14995,2249.41614275,-1777.33839,-0.24848,-0.15135
30494,30677,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4,FDWJAYPSOOGJJI-UHFFFAOYSA-N,-4.819,295.38046,-39.99644,524.84986,6.15132,-1324.43763,-0.22219,-0.13302,-1324.47954,-0.22066,-0.14086,2247.553805319,-1519.54566,-0.25363,-0.14828
30495,30678,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,FEUDWSJPQIZWCO-UHFFFAOYSA-N,-0.809,418.72574,-82.88552,715.67285,7.71737,-2154.11182,-0.25369,-0.15976,-2154.19098,-0.26356,-0.16343,4403.88332962,-1300.33266,-0.16984,-0.0984
30496,30679,Oc1c(O)c(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(O)c4O,FIOXZQAFQWRRCJ-UHFFFAOYSA-N,-2.591,326.01185,-44.03862,572.60709,6.54326,-1400.56638,-0.24236,-0.14264,-1400.6091,-0.25599,-0.15128,2494.746316897,-1420.39388,-0.24678,-0.14661
30497,30680,c1cc(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,FIYWGMLNZYCKPU-UHFFFAOYSA-N,-3.494,325.09573,-43.05496,571.47662,6.53398,-1400.57226,-0.24214,-0.14717,-1400.61449,-0.25724,-0.15472,2478.205474033,-1324.43761,-0.22213,-0.13307
30498,30681,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,FNRDCIWGKMWJBD-UHFFFAOYSA-N,-0.682,419.46517,-83.29988,714.50861,7.70781,-2154.11158,-0.2535,-0.15958,-2154.19092,-0.26401,-0.16337,4436.308778322,-2154.11192,-0.25373,-0.15976
30499,30682,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,FPJHZGGNUPMAJN-UHFFFAOYSA-N,-1.129,313.0002,-51.91537,549.18008,6.351,-1245.02403,-0.16999,-0.10426,-1245.08019,-0.18002,-0.12351,2230.952522082,-1400.56505,-0.24235,-0.14273
30500,30683,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,FVCOMRSFNYFLGR-UHFFFAOYSA-N,-0.905,315.84984,-22.40227,556.0082,6.40703,-1618.6895,-0.25629,-0.14999,-1618.70973,-0.25986,-0.14937,2532.987971945,-4140.82457,-0.29987,-0.21279
30501,30684,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4F,FVQFGBPCNTYOIX-UHFFFAOYSA-N,-4.681,296.51423,-23.70302,525.86785,6.15968,-1321.24393,-0.24372,-0.14491,-1321.26687,-0.25624,-0.14954,2095.940464076,-1400.56984,-0.24211,-0.1473
30502,30685,OC(=O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,FXAOVPYNEPWLHN-UHFFFAOYSA-N,-2.782,303.06342,-24.55136,536.47081,6.24669,-1420.40194,-0.2474,-0.14563,-1420.42597,-0.25497,-0.14831,2240.121563614,-2154.11167,-0.25364,-0.15957
30503,30686,Oc1cc(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,GHYLLCJMUXAZPR-UHFFFAOYSA-N,-3.454,335.40241,-65.01223,579.89307,6.60305,-1410.94078,-0.1699,-0.09612,-1411.01234,-0.18227,-0.11496,2733.394725217,-1245.02335,-0.16989,-0.10444
30504,30687,c1cc(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4,GKMMHNKBXWSEKO-UHFFFAOYSA-N,-4.838,392.60916,-39.74119,664.56772,7.29796,-2894.02733,-0.28744,-0.18668,-2894.0687,-0.27611,-0.17187,4302.164687672,-1618.68728,-0.2564,-0.15014
30505,30688,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(N)c4N,GMLNYOCYTWJYGC-UHFFFAOYSA-N,-4.226,349.05084,-53.31431,607.98649,6.83361,-1588.95392,-0.24461,-0.1533,-1589.00518,-0.25824,-0.16087,2957.13446287,-1321.2439,-0.24375,-0.14495
30506,30689,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4S(=O)(=O)O,GRZWHPIKDRTAAH-UHFFFAOYSA-N,-0.727,357.87747,-35.22305,616.38479,6.90253,-2270.62741,-0.27785,-0.16956,-2270.66397,-0.27104,-0.16024,3322.066961592,-1420.40036,-0.24755,-0.14573
30507,30690,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(C(=O)O)c4C(=O)O,GWLZYVGXHHFHSK-UHFFFAOYSA-N,-2.633,309.28119,-56.41337,544.04452,6.30885,-1549.91213,-0.21276,-0.12615,-1549.97336,-0.21726,-0.13512,2741.158502928,-1410.93936,-0.16992,-0.09632
30508,30691,Oc1cc(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)cc4O,GXXRYJCFSHDUSG-UHFFFAOYSA-N,-2.792,440.63039,-92.72961,748.48253,7.98663,-2342.49131,-0.25483,-0.16056,-2342.57958,-0.2648,-0.16635,5064.533793442,-3517.43545,-0.28671,-0.18961
30509,30692,Fc1ccc(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4,HBGYWSLYWANYKZ-UHFFFAOYSA-N,-4.936,372.20024,-63.18906,643.64631,7.12626,-1777.33875,-0.24818,-0.15588,-1777.39973,-0.25937,-0.16224,3412.393952654,-2894.0242,-0.28761,-0.18673
30510,30693,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)cc4C(=O)O,HFPKGRDCHCCPHV-UHFFFAOYSA-N,-2.64,299.57354,-53.84536,531.73464,6.20782,-1324.42435,-0.21853,-0.11854,-1324.48247,-0.22106,-0.13324,2198.651050024,-1588.95273,-0.24459,-0.15335
30511,30694,Oc1c(O)c(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(O)c(O)c(O)c4O,HISUPUVRTHTVOP-UHFFFAOYSA-N,-2.629,303.91808,-22.88264,538.72611,6.2652,-1420.39901,-0.24928,-0.14591,-1420.42019,-0.25506,-0.14844,2215.905485322,-2270.6258,-0.27779,-0.1696
30512,30695,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,HMCYNJMLBCDMNO-UHFFFAOYSA-N,-2.72,348.42747,-52.96684,606.91879,6.82484,-1588.95425,-0.24516,-0.15369,-1589.00522,-0.25838,-0.16161,2940.38747042,-1549.91095,-0.21278,-0.1263
30513,30696,Nc1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,HMWMBKQBALPELC-UHFFFAOYSA-N,-3.986,303.50721,-23.74492,537.52785,6.25537,-1420.40173,-0.24924,-0.14424,-1420.42431,-0.25716,-0.14698,2226.319523249,-2342.49149,-0.25488,-0.16054
30514,30697,Oc1c(O)c(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)cc4O,HNVUFCNYVCRLBS-UHFFFAOYSA-N,-2.573,377.62902,-63.08822,654.87792,7.21844,-1777.34709,-0.25299,-0.15608,-1777.40757,-0.26185,-0.15919,3266.562119087,-1777.33752,-0.24816,-0.15591
30515,30698,OC(=O)c1ccc(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4C(=O)O,HSNSZUIRKFRZMI-UHFFFAOYSA-N,-2.51,417.7402,-83.51682,713.44409,7.69907,-2154.10181,-0.25258,-0.15923,-2154.18152,-0.26169,-0.16583,4520.804832326,-1324.42435,-0.21852,-0.11858
30516,30699,Oc1c(O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,HTSNOGGPULYNKY-UHFFFAOYSA-N,-3.23,374.54665,-62.4074,649.47795,7.17412,-1777.3487,-0.2513,-0.15688,-1777.40803,-0.26174,-0.16234,3347.580143355,-1420.39773,-0.24939,-0.14604
30517,30700,Nc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,HWJSYFQFYPCZGS-UHFFFAOYSA-N,-4.041,378.28636,-62.48891,655.14198,7.2206,-1777.35278,-0.25247,-0.15591,-1777.41222,-0.26194,-0.15854,3329.518400143,-1588.95247,-0.24513,-0.15379
30518,30701,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,HZKNQWUBIZNOFY-UHFFFAOYSA-N,-0.933,395.52745,-73.02184,677.92198,7.40755,-1965.7288,-0.25122,-0.15738,-1965.79884,-0.2633,-0.16283,3887.423123987,-1420.40052,-0.24944,-0.14428
30519,30702,OC(=O)c1cc(C(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,IBVYCKMUIIKNJH-UHFFFAOYSA-N,-2.805,365.19944,-38.69321,631.23528,7.0244,-2270.61878,-0.25919,-0.17484,-2270.65874,-0.26194,-0.16999,3280.786283289,-1777.34556,-0.25303,-0.1561
30520,30703,Nc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)N,IDRXGKDFFSUAHH-UHFFFAOYSA-N,-3.947,313.93807,-54.96813,551.71084,6.37177,-1245.02815,-0.18729,-0.09908,-1245.08665,-0.19773,-0.12115,2228.798143209,-2154.10195,-0.25257,-0.1592
30521,30704,Nc1c(N)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)N,IDZRWYMNAOCVIY-UHFFFAOYSA-N,-3.893,288.27756,-33.64943,514.60489,6.06724,-1079.10504,-0.20788,-0.12326,-1079.14019,-0.20478,-0.1383,1784.444719276,-1777.34698,-0.25139,-0.15693
30522,30705,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,IGJQVCRYFPAZFQ-UHFFFAOYSA-N,-4.442,303.85773,-23.35335,538.97713,6.26726,-1420.40023,-0.24916,-0.14402,-1420.42214,-0.2542,-0.14625,2212.424090151,-1777.35117,-0.25253,-0.15594
30523,30706,Fc1cc(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)cc4F,IJTGXYUTRPJUMM-UHFFFAOYSA-N,-4.683,302.51649,-22.55754,533.85299,6.22521,-1420.38463,-0.24628,-0.14817,-1420.40556,-0.25748,-0.15161,2251.691661516,-1965.72806,-0.25133,-0.15738
30524,30707,Oc1c(O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,IKRVXYVYHCCNLW-UHFFFAOYSA-N,-3.503,325.12914,-33.73336,572.29489,6.54069,-1647.20987,-0.24584,-0.14878,-1647.24462,-0.25722,-0.15148,2354.069215674,-2270.61711,-0.25922,-0.17491
30525,30708,Oc1ccc(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)cc4O,IKYYGGJDRKGAAS-UHFFFAOYSA-N,-2.721,314.96353,-23.01259,552.6031,6.37909,-1618.68184,-0.25373,-0.15233,-1618.7029,-0.25845,-0.15261,2556.376123192,-1777.34672,-0.24913,-0.15128
30526,30709,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,ILIGZFZTTGBEGG-UHFFFAOYSA-N,-2.641,302.93354,-41.65391,533.49931,6.22231,-1189.71935,-0.17631,-0.11964,-1189.76406,-0.18315,-0.13709,2100.417851983,-1245.02699,-0.18728,-0.09923
30527,30710,OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,ILPNOGAKQJLOGT-UHFFFAOYSA-N,-2.486,399.19733,-73.0342,687.41911,7.48549,-1965.73253,-0.25319,-0.15833,-1965.80209,-0.26316,-0.16215,3883.232156404,-1079.10504,-0.20779,-0.1233
30528,30711,Fc1c(F)c(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)cc4F,IMFGAQQWXONHQK-UHFFFAOYSA-N,-4.718,313.66479,-51.38836,551.92796,6.37355,-1245.01975,-0.19219,-0.10511,-1245.0769,-0.19483,-0.12421,2216.310219823,-1420.3978,-0.24933,-0.14412
30529,30712,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(C(=O)O)c4C(=O)O,IMMQCVCVDLOHLZ-UHFFFAOYSA-N,-2.734,312.76115,-51.56796,549.08169,6.35019,-1245.02696,-0.18951,-0.10402,-1245.08319,-0.19785,-0.12301,2233.656460739,-1420.38379,-0.24614,-0.14816
30530,30713,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(c4)N,IPNCBPBZRHCJLC-UHFFFAOYSA-N,-4.147,314.87057,-24.39357,553.47803,6.38627,-1618.6897,-0.25388,-0.1508,-1618.71267,-0.25851,-0.15102,2562.569857329,-1647.2088,-0.24589,-0.14887
30531,30714,Fc1c(F)c(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4,IPXLNZYFRGHBNL-UHFFFAOYSA-N,-4.584,319.76202,-54.86395,557.86477,6.42227,-1300.32915,-0.16976,-0.104,-1300.38878,-0.1799,-0.12069,2402.274370883,-1618.68165,-0.25394,-0.15241
30532,30715,Nc1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(N)c4N,IQFZHJMHTPGJOF-UHFFFAOYSA-N,-4.149,313.78539,-52.62594,552.04742,6.37453,-1245.01728,-0.18622,-0.10648,-1245.07494,-0.1906,-0.12638,2219.315370694,-1189.71758,-0.1763,-0.11983
30533,30716,Fc1ccc(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4F,IQQVDSFZSJZGEZ-UHFFFAOYSA-N,-4.729,298.22541,-44.58111,530.86746,6.20071,-1134.40886,-0.20271,-0.10834,-1134.45681,-0.20407,-0.12696,1912.672109631,-1965.73172,-0.25319,-0.15832
30534,30717,Oc1c(O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4O,ISEOOTVJUIISED-UHFFFAOYSA-N,-3.371,427.01362,-43.00045,726.58852,7.80695,-3517.42045,-0.29061,-0.19892,-3517.46522,-0.2787,-0.18365,5434.723260183,-1245.01831,-0.19215,-0.10534
30535,30718,Oc1ccc(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(O)ccc4O,ITKJHPMWIMNSLP-UHFFFAOYSA-N,-2.625,300.19804,-46.74653,531.86171,6.20887,-1399.59203,-0.21419,-0.1299,-1399.64255,-0.21713,-0.14026,2419.405474998,-1245.0256,-0.18953,-0.10415
30536,30719,Nc1cc(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(c4)N,IUCPVBFSPCFIOL-UHFFFAOYSA-N,-4.252,300.60865,-45.88555,531.99665,6.20997,-1399.59685,-0.22155,-0.12805,-1399.64532,-0.22057,-0.13634,2394.095876542,-1618.68948,-0.25402,-0.15088
30537,30720,Fc1cc(F)c(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4F,IZUVLNLPPRSJQT-UHFFFAOYSA-N,-4.712,315.34109,-23.52547,555.16222,6.40009,-1618.68888,-0.25446,-0.15128,-1618.71061,-0.25853,-0.15071,2547.774182776,-1300.32921,-0.16967,-0.10416
30538,30721,c1cc(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,JIXXMYTYHYXBLT-UHFFFAOYSA-N,-3.967,395.80035,-71.94968,681.63809,7.43805,-1965.72855,-0.25267,-0.15839,-1965.79683,-0.26268,-0.16548,3919.494717627,-1245.01603,-0.18616,-0.10663
30539,30722,Nc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(c4)N,JPMARFDQRNJEGH-UHFFFAOYSA-N,-3.915,291.96737,-36.97249,519.33489,6.10606,-1249.2748,-0.21987,-0.12999,-1249.3135,-0.22043,-0.13963,2090.131735377,-1134.40798,-0.2027,-0.10845
30540,30723,Fc1c(F)c(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4F,JUHTZZSMXXUCLJ-UHFFFAOYSA-N,-5.048,375.04923,-62.57022,648.40582,7.16532,-1777.34876,-0.25085,-0.15674,-1777.40835,-0.26201,-0.16188,3368.565049267,-3517.41739,-0.2906,-0.19901
30541,30724,O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,JVKQRRKIDOPBKQ-UHFFFAOYSA-N,-1.036,310.50889,-57.25791,548.01085,6.3414,-1549.90733,-0.21245,-0.12159,-1549.97031,-0.21701,-0.13378,2725.04677228,-1399.592,-0.21412,-0.12999
30542,30725,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(N)c(N)c(N)c4N,JZIHVNXRBSRUFC-UHFFFAOYSA-N,-4.093,313.02429,-52.37402,549.63541,6.35473,-1245.02439,-0.17171,-0.10496,-1245.08163,-0.18271,-0.12579,2234.059790133,-1399.59682,-0.22154,-0.12813
30543,30726,Nc1ccc(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)N,JZLMDPGPGCRCHL-UHFFFAOYSA-N,-3.948,403.83074,-42.92311,689.85916,7.50552,-2894.0325,-0.26721,-0.17772,-2894.07663,-0.26691,-0.16866,4089.612995577,-4140.79179,-0.28534,-0.21163
30544,30727,c1c(N)c(N)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(N)c(c4)N,KAZSYCUAFVPUKS-UHFFFAOYSA-N,-4.138,298.23177,-43.47791,524.04603,6.14473,-1399.60366,-0.21861,-0.13657,-1399.64817,-0.21844,-0.14032,2423.567116006,-1618.688,-0.25454,-0.1514
30545,30728,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KBRNVQNXROSMGS-UHFFFAOYSA-N,-0.786,304.71944,-22.99162,542.28076,6.29437,-1420.40334,-0.25088,-0.14345,-1420.42438,-0.25413,-0.14515,2193.175408868,-1965.72687,-0.25264,-0.15841
30546,30729,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,KEGWBWSSOZMUFO-UHFFFAOYSA-N,-0.881,303.92474,-45.18956,536.18941,6.24438,-1189.72497,-0.19179,-0.11224,-1189.77243,-0.19831,-0.13023,2091.037732966,-1249.27482,-0.21981,-0.13002
30547,30730,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4C(=O)O,KEUXHEQGHGATRQ-UHFFFAOYSA-N,-2.64,285.60658,-30.40592,507.81624,6.01153,-1174.1233,-0.21655,-0.13362,-1174.15369,-0.22078,-0.14006,1958.495214832,-1777.34745,-0.25086,-0.15672
30548,30731,Fc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4,KGJSIBFDVSARNM-UHFFFAOYSA-N,-5.032,296.63843,-43.54614,527.86874,6.1761,-1324.42658,-0.2119,-0.1268,-1324.47393,-0.21693,-0.1391,2258.697584636,-1549.90602,-0.21241,-0.12176
30549,30732,Nc1cc(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4N,KHICKQFGUAZQDF-UHFFFAOYSA-N,-4.379,297.12175,-23.78044,527.88394,6.17622,-1321.25348,-0.24476,-0.14177,-1321.27663,-0.2564,-0.14652,2083.580192607,-1245.02357,-0.17164,-0.10512
30550,30733,Oc1cc(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(c4)O,KISQOARAEMLQOD-UHFFFAOYSA-N,-2.643,284.23554,-23.33702,507.45073,6.00853,-1122.95059,-0.23894,-0.13532,-1122.97389,-0.2543,-0.14334,1801.874026511,-2894.02855,-0.26732,-0.17788
30551,30734,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(S(=O)(=O)O)c4S(=O)(=O)O,KJIXUDNLVSPAFZ-UHFFFAOYSA-N,-0.92,399.72816,-44.56859,678.63293,7.41339,-2894.02426,-0.27459,-0.18215,-2894.07061,-0.26902,-0.17084,4183.439038586,-1399.60367,-0.21856,-0.13663
30552,30735,Oc1c(O)c(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)cc4O,KLIUHXVZMDVNFN-UHFFFAOYSA-N,-2.826,376.04164,-63.61308,651.33127,7.18933,-1777.34325,-0.25059,-0.15453,-1777.40414,-0.26048,-0.15804,3383.778361234,-1420.40064,-0.25107,-0.14363
30553,30736,Fc1c(F)c(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(F)c4F,KNDRTWCRVGKPMC-UHFFFAOYSA-N,-4.704,354.20876,-52.441,619.5024,6.92812,-1588.96911,-0.25022,-0.15376,-1589.01897,-0.26079,-0.15783,2838.83164484,-1189.72368,-0.19177,-0.1124
30554,30737,Oc1c(O)c(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,KPIHKJFWCISEML-UHFFFAOYSA-N,-2.8,351.13344,-52.68303,612.72898,6.87253,-1588.96524,-0.24849,-0.15042,-1589.01599,-0.26099,-0.15538,2867.423949639,-1174.12057,-0.21661,-0.13371
30555,30738,Oc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,KQHORXCZJWHODR-UHFFFAOYSA-N,-3.473,439.48915,-49.72559,754.49882,8.036,-3517.42645,-0.28451,-0.20237,-3517.47794,-0.27209,-0.18598,5303.272423902,-1324.42656,-0.21182,-0.12687
30556,30739,Oc1c(O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(O)c4O,KRLRTCCITUHSGA-UHFFFAOYSA-N,-2.741,440.22125,-92.5356,746.82905,7.97306,-2342.49176,-0.2549,-0.16098,-2342.5797,-0.26464,-0.1663,5028.168514218,-1321.25347,-0.24483,-0.1418
30557,30740,Oc1cc(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(O)c4O,KSYWWODGAFALMC-UHFFFAOYSA-N,-2.745,491.9171,-54.94364,791.44753,8.33923,-4764.19726,-0.30042,-0.21895,-4764.25527,-0.28815,-0.19721,7972.04891204,-1122.95063,-0.23903,-0.13534
30558,30741,c1cc(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,KUHGCOUVPHOTPY-UHFFFAOYSA-N,-4.724,292.82699,-44.38188,521.9201,6.12728,-1249.27402,-0.22595,-0.12602,-1249.32188,-0.23114,-0.13723,2071.90513578,-2894.02091,-0.27461,-0.18233
30559,30742,OC(=O)c1cc(C(=O)O)c(C(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,KVYQQCKXZIOWFQ-UHFFFAOYSA-N,-2.64,304.13646,-51.09041,536.39763,6.24609,-1474.75234,-0.21435,-0.13083,-1474.80736,-0.21725,-0.13952,2584.837733068,-1777.34224,-0.25048,-0.15448
30560,30743,c1c(O)c(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,KXGUZZPMWDUNDW-UHFFFAOYSA-N,-3.188,319.6552,-54.35426,557.97036,6.42314,-1300.33129,-0.17189,-0.10335,-1300.39171,-0.18258,-0.12254,2402.697034383,-1588.96784,-0.2503,-0.15376
30561,30744,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)S(=O)(=O)O,KYIRXWZTFIGCCD-UHFFFAOYSA-N,-1.03,396.41517,-73.97647,680.98697,7.43271,-1965.72351,-0.25144,-0.15775,-1965.79424,-0.26097,-0.16262,3915.126448029,-1588.96456,-0.24858,-0.15042
30562,30745,Oc1c(O)c(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(c4)O,LAAJCLPBOJIDHD-UHFFFAOYSA-N,-2.586,303.4177,-23.95677,538.01122,6.25934,-1420.39925,-0.24878,-0.14737,-1420.42201,-0.25501,-0.14985,2229.389778344,-3517.42339,-0.28456,-0.20253
30563,30746,Fc1ccc(F)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4,LBDNWKFPSPANTE-UHFFFAOYSA-N,-4.967,290.15877,-24.30203,516.16286,6.08003,-1222.09731,-0.24107,-0.14134,-1222.12152,-0.25444,-0.14741,1951.633856118,-2342.49194,-0.2549,-0.16097
30564,30747,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LBHQWLPVOHONCC-UHFFFAOYSA-N,-0.694,369.65475,-62.56684,637.6091,7.07671,-1777.33218,-0.24646,-0.15516,-1777.39203,-0.25943,-0.16466,3491.202440008,-4764.19443,-0.30044,-0.21901
30565,30748,OC(=O)c(c1)c(C(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)C(=O)O,LCCWGSVXGQGYEZ-UHFFFAOYSA-N,-2.93,443.97193,-48.48592,749.06463,7.99141,-3517.43898,-0.28401,-0.18736,-3517.48924,-0.27403,-0.17187,5157.694948157,-1249.27403,-0.22594,-0.12606
30566,30749,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,LFHCIWKTKMXGGZ-UHFFFAOYSA-N,-0.857,296.92264,-38.77104,528.09598,6.17796,-1134.40592,-0.19771,-0.12184,-1134.44754,-0.19546,-0.13801,1921.853669944,-1474.75232,-0.2144,-0.13092
30567,30750,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,LGSJQFDFISMBAZ-UHFFFAOYSA-N,-0.954,281.64527,-25.96182,503.60643,5.97698,-1098.96328,-0.23425,-0.1325,-1098.98914,-0.23748,-0.14052,1806.908270906,-1300.33134,-0.17184,-0.10354
30568,30751,Oc1cc(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)cc4O,LHEKNCATUFULPX-UHFFFAOYSA-N,-2.713,435.70004,-40.82539,732.49206,7.8554,-3517.44682,-0.27955,-0.18381,-3517.48775,-0.27262,-0.16995,5126.668295787,-1965.72183,-0.25138,-0.15781
30569,30752,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LHGFLJOLJXFTNK-UHFFFAOYSA-N,-0.909,327.69979,-59.94409,568.95367,6.51327,-1355.64122,-0.16928,-0.09576,-1355.70789,-0.182,-0.11501,2570.86922821,-1420.39783,-0.24883,-0.14747
30570,30753,Nc1c(N)c(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(N)ccc4N,LKZKHUOAVNJDEO-UHFFFAOYSA-N,-4.239,301.46281,-51.15212,531.79646,6.20833,-1399.5942,-0.21282,-0.12625,-1399.64839,-0.21794,-0.13521,2385.406947796,-1222.09736,-0.2412,-0.14138
30571,30754,O=S(=O)(O)c1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,LNHUMMHCZUCBBY-UHFFFAOYSA-N,-2.819,304.00539,-23.63361,539.51034,6.27164,-1420.40851,-0.24991,-0.14447,-1420.43091,-0.25821,-0.14704,2221.162329443,-1777.33128,-0.2464,-0.15522
30572,30755,Oc1c(O)c(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(O)c4O,LOPBWFPJLUTLNE-UHFFFAOYSA-N,-2.579,296.1812,-24.87847,525.1058,6.15342,-1321.24758,-0.24401,-0.14302,-1321.2724,-0.25464,-0.14782,2102.054314381,-3517.43598,-0.28405,-0.18747
30573,30756,Nc1cc(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(N)ccc4N,LVDWRWWKBYCWLX-UHFFFAOYSA-N,-4.309,312.11388,-52.14321,546.53939,6.32932,-1245.03118,-0.169,-0.10319,-1245.08643,-0.17981,-0.12078,2248.266681226,-1134.405,-0.19761,-0.12191
30574,30757,Oc1cc(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)O,LXROTXLSHXNLJQ-UHFFFAOYSA-N,-2.807,294.28237,-39.12823,520.43597,6.1151,-1324.44288,-0.21735,-0.13574,-1324.48293,-0.2183,-0.14113,2261.31360071,-1098.96208,-0.23428,-0.13261
30575,30758,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)cc4S(=O)(=O)O,LYRJCPRXMBUFIR-UHFFFAOYSA-N,-0.92,298.01558,-23.51171,530.67414,6.19912,-1321.25752,-0.24686,-0.14264,-1321.2799,-0.25439,-0.14649,2064.176484849,-3517.4413,-0.2798,-0.18402
30576,30759,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,MAMYXOKNLSCFCU-UHFFFAOYSA-N,-0.798,357.99214,-33.8563,613.83579,6.88161,-2270.62216,-0.26422,-0.18212,-2270.65601,-0.26324,-0.17384,3357.460288468,-1355.63823,-0.16932,-0.09602
30577,30760,Oc1c(O)c(O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(O)c(c4)O,MFYYEVCXSJBJSU-UHFFFAOYSA-N,-2.746,280.13222,-33.10725,500.61684,5.95245,-1024.93145,-0.14081,-0.12885,-1024.96529,-0.15271,-0.13889,1702.834304371,-1399.59423,-0.21273,-0.12633
30578,30810,OC(=O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(C(=O)O)cc4C(=O)O,QKDIMJXWAZBVBZ-UHFFFAOYSA-N,-2.758,307.76453,-57.32094,542.19825,6.2937,-1475.88327,-0.14109,-0.12848,-1475.94499,-0.15239,-0.13486,2611.883423511,-1400.71938,-0.13416,-0.12983
30579,30818,Fc1c(F)c(F)cc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4,QZWQXDZBIUPZLM-UHFFFAOYSA-N,-4.636,323.10902,-52.36891,562.3285,6.4589,-1356.77014,-0.11825,-0.11075,-1356.82707,-0.13395,-0.12386,2634.118511131,-1475.87778,-0.13131,-0.12087
30580,30866,Oc1c(O)c(O)c(O)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4O,WJRALFJXTTWWCW-UHFFFAOYSA-N,-2.731,299.46785,-39.02553,528.80482,6.18378,-1190.86279,-0.13582,-0.12196,-1190.90606,-0.151,-0.1338,2149.110552941,-1322.38696,-0.15104,-0.14044
30581,30883,Fc1cccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)cccc4,XNTQFXLQWUYDJM-UHFFFAOYSA-N,-4.705,289.8616,-29.09641,514.52188,6.06656,-1135.54849,-0.1438,-0.13397,-1135.57869,-0.15252,-0.14232,2000.106423607,-2155.2832,-0.17383,-0.16422
30582,30884,O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)ccc(c4)S(=O)(=O)O,XOBNMJPOZZPSTQ-UHFFFAOYSA-N,-1.14,296.80991,-45.96778,524.74841,6.15049,-1135.54353,-0.1351,-0.11165,-1135.5927,-0.15157,-0.12392,1989.049867795,-1246.16054,-0.12953,-0.12062
30583,30903,Nc1cc(N)c(N)c(c12)C(=O)N(C2=O)N(C3=O)C(=O)c(c34)c(N)cc(N)c4N,ZMZRDHGZEYNIGY-UHFFFAOYSA-N,-4.039,390.44014,-42.72182,687.62043,7.48715,-2895.14287,-0.18581,-0.17363,-2895.19066,-0.1815,-0.16934,4476.237765604,-3518.59271,-0.19601,-0.1903
30584,30932,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,AREGVTCVBRQXSG-UHFFFAOYSA-N,-0.983,290.48643,-47.23573,516.40395,6.08201,-1175.24701,-0.13535,-0.12191,-1175.29732,-0.15046,-0.13523,1981.241189703,-1778.52928,-0.16181,-0.14562
30585,30937,Oc1cc(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)c(c4)O,AZUWPTLZJNEHOH-UHFFFAOYSA-N,-2.712,350.19511,-55.82086,609.98761,6.85003,-1590.12059,-0.15879,-0.14665,-1590.17516,-0.16693,-0.1511,2923.577645104,-1421.53668,-0.15563,-0.14262
30586,30941,Nc1cc(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)cc4N,BCYQTXZWQXUDFI-UHFFFAOYSA-N,-3.511,321.19207,-39.75766,562.4714,6.46007,-1401.7334,-0.15229,-0.14462,-1401.77324,-0.1665,-0.14944,2536.81170297,-1175.24705,-0.13535,-0.12191
30587,30967,c1c(N)c(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)cc4,CEUFWJXXSDKJAP-UHFFFAOYSA-N,-3.449,290.16434,-44.17083,516.24075,6.08067,-1080.23663,-0.13504,-0.11362,-1080.28295,-0.15182,-0.12736,1829.572926074,-1135.54735,-0.13928,-0.12573
30588,30997,O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,DWFPPOHXBOGSDA-UHFFFAOYSA-N,-2.53,288.18091,-36.91901,514.1828,6.06378,-1175.25715,-0.14803,-0.13408,-1175.29658,-0.15963,-0.14014,2003.547211388,-1213.33241,-0.15553,-0.13552
30589,31041,Nc1cc(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)cc(c4)N,HBPNJRFSBQWMNK-UHFFFAOYSA-N,-3.61,300.91735,-52.71446,532.26599,6.21219,-1400.72528,-0.14814,-0.13513,-1400.78365,-0.15965,-0.13644,2440.50915899,-1325.56801,-0.13393,-0.12436
30590,31047,c1c(N)c(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)ccc4,HGQOVNMRKWHCKA-UHFFFAOYSA-N,-3.422,287.12405,-34.03498,511.89701,6.04502,-1124.08752,-0.14612,-0.13144,-1124.12235,-0.15505,-0.1393,1828.617542284,-1421.54242,-0.15669,-0.14377
30591,31048,c1cc(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)cc4N,HHPHDWPUVUNOJZ-UHFFFAOYSA-N,-3.731,287.08105,-33.4181,512.09221,6.04662,-1124.08564,-0.14345,-0.13364,-1124.11927,-0.15306,-0.1414,1828.739496551,-1421.53334,-0.15443,-0.1458
30592,31055,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)cc(c4)C(=O)O,HNQDXSGPHOQLEG-UHFFFAOYSA-N,-2.682,429.51934,-51.93682,715.45873,7.71561,-3518.58623,-0.1974,-0.1619,-3518.64206,-0.19123,-0.15403,5495.879903491,-3518.60152,-0.19092,-0.18585
30593,31079,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,IRCNHMPTHAOAQG-UHFFFAOYSA-N,-3.059,293.43669,-33.38774,522.25813,6.13005,-1223.23232,-0.14566,-0.13787,-1223.26535,-0.15338,-0.14364,1966.977240395,-1322.39923,-0.15521,-0.13885
30594,31080,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,IROQCIYRKABWKN-UHFFFAOYSA-N,-2.659,293.56085,-34.58644,522.5228,6.13223,-1223.23549,-0.15087,-0.13364,-1223.27071,-0.15713,-0.13954,1966.431567338,-1322.38366,-0.14937,-0.1435
30595,31087,Oc1cc(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)cc4O,JCNTXNBCSPJRKX-UHFFFAOYSA-N,-2.628,393.31831,-78.50978,671.27221,7.35298,-1966.89331,-0.16739,-0.15319,-1966.97031,-0.17483,-0.15619,3954.556640547,-4141.97409,-0.19926,-0.19156
30596,31098,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(cc4)S(=O)(=O)O,JOERZTKUSSLFJG-UHFFFAOYSA-N,-1.058,297.68055,-33.95334,525.81162,6.15922,-1190.85283,-0.13508,-0.12697,-1190.88933,-0.14481,-0.13667,2161.422437074,-1966.8934,-0.16744,-0.15309
30597,31099,c1c(N)c(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)cc(c4)N,JPBKIGFKJQVZPE-UHFFFAOYSA-N,-3.435,418.36878,-84.97422,722.30378,7.77178,-2155.26228,-0.18305,-0.16068,-2155.34652,-0.1903,-0.15926,4492.561883465,-1966.88522,-0.17022,-0.16096
30598,31108,c1c(F)c(F)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)ccc4F,KKLKJBHNUWPIDV-UHFFFAOYSA-N,-4.393,305.50605,-36.27281,539.55073,6.27197,-1421.532,-0.15411,-0.14561,-1421.56899,-0.15791,-0.14744,2274.745409932,-1190.84985,-0.13198,-0.10361
30599,31109,Nc1cc(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(N)c(N)c4N,KNCBNOCCEDNRLQ-UHFFFAOYSA-N,-3.561,304.23841,-28.88481,537.06574,6.25158,-1421.54539,-0.15739,-0.14301,-1421.57251,-0.16209,-0.14498,2276.333001801,-1190.85167,-0.13549,-0.12617
30600,31110,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,KOBLBVOHAPUTRQ-UHFFFAOYSA-N,-1.107,323.85084,-52.50753,564.21098,6.47435,-1356.76285,-0.12148,-0.1133,-1356.81975,-0.13705,-0.1273,2617.641994158,-2155.26246,-0.18296,-0.16063
30601,31111,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,KOGHTUOUWGHARN-UHFFFAOYSA-N,-0.827,324.00641,-53.55681,564.44911,6.47631,-1356.76686,-0.12346,-0.11312,-1356.82585,-0.14033,-0.12505,2616.769525931,-2155.25019,-0.17245,-0.16447
30602,31118,c1cc(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(c4)N,LAKUKWVMTORHOV-UHFFFAOYSA-N,-3.604,324.11451,-46.24805,567.58849,6.50207,-1401.7277,-0.15537,-0.13259,-1401.77368,-0.16628,-0.1404,2531.630621336,-4765.35266,-0.20416,-0.1895
30603,31119,c1c(O)c(O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4,LBYUVXQBNXHAPX-UHFFFAOYSA-N,-2.944,327.17308,-49.93141,572.54052,6.54271,-1401.70557,-0.15502,-0.15009,-1401.75648,-0.1638,-0.15418,2528.800410842,-1421.53204,-0.15412,-0.1456
30604,31130,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)cc4,LMHLMBCVFLYBQG-UHFFFAOYSA-N,-4.204,308.61175,-58.27504,545.27127,6.31892,-1475.8787,-0.13814,-0.12497,-1475.94198,-0.15204,-0.13382,2596.694118146,-1421.5403,-0.15535,-0.14595
30605,31131,c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)cc4,LNIWKPWHMAZQAZ-UHFFFAOYSA-N,-3.469,296.95472,-29.02311,524.31141,6.1469,-1322.39651,-0.1543,-0.13995,-1322.42489,-0.16175,-0.14389,2151.607310613,-1401.72771,-0.1554,-0.13254
30606,31132,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,LNRHBIIFODPZBB-UHFFFAOYSA-N,-2.872,297.44769,-32.21112,525.54118,6.157,-1322.38777,-0.15002,-0.14345,-1322.42016,-0.15791,-0.14738,2151.935661681,-1401.70561,-0.15484,-0.15022
30607,31139,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)c(O)c4O,LUOPYTOTUNBFHC-UHFFFAOYSA-N,-2.614,458.11502,-103.1118,775.01572,8.20438,-2532.03874,-0.17003,-0.15906,-2532.13961,-0.17832,-0.16656,5756.152869605,-1246.14967,-0.13158,-0.12018
30608,31148,c1c(F)cc(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)c(F)c4F,MHAHGTGILIKWOW-UHFFFAOYSA-N,-4.131,290.21174,-43.64482,515.98797,6.0786,-1175.2421,-0.13173,-0.12596,-1175.28766,-0.14558,-0.13876,1988.705660734,-1520.68034,-0.15649,-0.14899
30609,31149,c1c(N)c(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(c4)N,MHLKCMKZQVGEDE-UHFFFAOYSA-N,-3.715,288.71882,-42.25436,513.92682,6.06168,-1175.25161,-0.14299,-0.12714,-1175.29495,-0.15322,-0.13558,1992.028424686,-1520.69283,-0.16169,-0.14535
30610,31162,Nc1ccc(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4N,NBZPLNJDCXIRJP-UHFFFAOYSA-N,-3.58,314.02717,-60.97957,549.54436,6.35399,-1626.18843,-0.13207,-0.12689,-1626.25673,-0.14667,-0.13315,2966.77258334,-1175.24219,-0.13141,-0.12634
30611,31206,Nc1cc(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)cc4,QEYZMJXVESLRPG-UHFFFAOYSA-N,-3.621,531.58274,-66.2609,865.92199,8.95043,-5388.75166,-0.21455,-0.20573,-5388.82395,-0.19467,-0.18978,9382.273839893,-1325.56203,-0.13058,-0.11729
30612,31222,c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4,RCWDZZSZYVTJQX-UHFFFAOYSA-N,-3.724,370.85276,-63.06958,638.19873,7.08155,-1778.50119,-0.16708,-0.15341,-1778.56322,-0.1761,-0.15572,3445.270864253,-1401.69398,-0.14626,-0.14391
30613,31225,Nc1cc(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(N)c4N,RHGKTWUUULAVAW-UHFFFAOYSA-N,-3.546,305.54182,-52.41037,535.68925,6.24028,-1475.87224,-0.13368,-0.1369,-1475.92929,-0.14233,-0.14022,2637.064611965,-5388.74499,-0.21349,-0.20719
30614,31226,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4C(=O)O,RHKVKFOTCJAJFN-UHFFFAOYSA-N,-2.419,308.35678,-62.40198,543.28366,6.30261,-1475.87882,-0.13078,-0.11587,-1475.9469,-0.14708,-0.12968,2634.084267716,-5388.75881,-0.22297,-0.19458
30615,31244,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,RXCRNHPZILBAHE-UHFFFAOYSA-N,-1.004,394.88235,-80.43401,673.61593,7.37221,-1966.88261,-0.16436,-0.14568,-1966.96219,-0.17425,-0.15256,3976.139080638,-1475.8724,-0.13553,-0.13534
30616,31248,c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RZTVKKOQKCNHSI-UHFFFAOYSA-N,-1.176,305.26354,-41.09021,534.24047,6.22839,-1246.16787,-0.1256,-0.11826,-1246.21126,-0.1388,-0.12879,2330.512117048,-3518.56966,-0.1986,-0.18548
30617,31259,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)c(O)c4O,SOUIRRARNFZGBR-UHFFFAOYSA-N,-2.62,297.92595,-35.55895,526.30409,6.16326,-1190.85827,-0.13677,-0.1287,-1190.89516,-0.14865,-0.13752,2154.314361609,-1421.54136,-0.15861,-0.14229
30618,31262,Nc1ccc(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(N)c4N,SUAAAKKREURIIE-UHFFFAOYSA-N,-3.538,300.90499,-59.00693,533.0507,6.21863,-1325.55657,-0.12924,-0.11768,-1325.61967,-0.14529,-0.13268,2266.905161187,-1966.89278,-0.16829,-0.15905
30619,31263,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4,SUDCLFCMFJZYQO-UHFFFAOYSA-N,-2.931,415.40055,-82.3456,703.15959,7.61467,-2155.26193,-0.17009,-0.16091,-2155.34256,-0.17745,-0.16564,4557.035657728,-1966.88273,-0.16435,-0.14558
30620,31271,Oc1ccc(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,TVJNOZGFOBZKRV-UHFFFAOYSA-N,-3.479,310.98756,-32.20435,547.01625,6.33324,-1520.68287,-0.16002,-0.14568,-1520.71459,-0.16212,-0.14609,2431.772206523,-1520.69059,-0.15811,-0.14953
30621,31279,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)cc4O,UKTWYMWZMWHPNW-UHFFFAOYSA-N,-2.626,316.16574,-50.55241,553.27054,6.38457,-1301.46797,-0.12579,-0.11338,-1301.52468,-0.14195,-0.12618,2458.939476518,-1190.8607,-0.1381,-0.12672
30622,31280,c1cc(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)cc4,UQHMSEMFNFPOTB-UHFFFAOYSA-N,-3.424,316.08674,-49.64877,553.23185,6.38425,-1301.46295,-0.12056,-0.11366,-1301.51556,-0.13698,-0.12824,2459.920870507,-1325.55528,-0.12922,-0.11775
30623,31288,O=C(O)c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(cc4)C(=O)O,VDYFBMDTOLABEE-UHFFFAOYSA-N,-2.866,299.8453,-38.07482,530.89873,6.20096,-1190.85454,-0.13822,-0.12815,-1190.8949,-0.15251,-0.13816,2132.472706117,-4141.98037,-0.18776,-0.18494
30624,31289,c1cc(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)c(O)c4O,VEWCORPPTIDHAL-UHFFFAOYSA-N,-2.633,370.90141,-60.11291,637.13755,7.07284,-1778.529,-0.15224,-0.14792,-1778.58545,-0.16523,-0.15726,3438.049355334,-4141.98231,-0.22512,-0.20322
30625,31290,Oc1cc(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4,VFHABACUBSOVKG-UHFFFAOYSA-N,-3.237,374.63758,-69.44884,645.01137,7.13746,-1778.50881,-0.16035,-0.14434,-1778.57674,-0.17082,-0.15205,3436.357236957,-1520.68167,-0.1601,-0.14573
30626,31298,c1cc(O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(O)c(c4)O,VNYQDMCJQVQJEC-UHFFFAOYSA-N,-2.845,399.96597,-87.23627,692.22364,7.52492,-1966.87097,-0.16967,-0.16195,-1966.9591,-0.17455,-0.16306,3908.677618305,-1301.46688,-0.12456,-0.11452
30627,31299,c1c(O)c(O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(O)cc4,VPOJZEGVYPSJBT-UHFFFAOYSA-N,-2.782,301.01297,-50.79739,531.64382,6.20708,-1400.71431,-0.13524,-0.12845,-1400.77013,-0.14771,-0.13693,2450.508528647,-1301.462,-0.12124,-0.11287
30628,31304,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4C(=O)O,VUEHQECYLINTNN-UHFFFAOYSA-N,-2.867,371.66905,-64.52179,641.96017,7.11242,-1778.49287,-0.1645,-0.14658,-1778.55816,-0.17595,-0.15237,3466.633510061,-1246.16016,-0.13124,-0.11992
30629,31307,c1c(O)cc(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(O)cc4,VXPNYBHMHPISMJ-UHFFFAOYSA-N,-2.801,306.25398,-55.68743,537.90955,6.2585,-1190.84379,-0.11863,-0.10642,-1190.90124,-0.13842,-0.12071,2134.895670508,-1190.85331,-0.1393,-0.1272
30630,31309,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,VYZNLRFOQXBORA-UHFFFAOYSA-N,-2.673,295.2306,-35.59289,524.95744,6.15221,-1135.54789,-0.14015,-0.12294,-1135.5864,-0.15719,-0.1317,2003.068908427,-1778.52911,-0.15267,-0.14758
30631,31316,c1cc(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4O,WIVKRJMPQPGQPN-UHFFFAOYSA-N,-2.97,285.76831,-42.39376,509.86537,6.02835,-1100.0833,-0.13613,-0.12786,-1100.12789,-0.14909,-0.13873,1829.658791081,-1966.90193,-0.17454,-0.16294
30632,31317,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4C(=O)O,WJCKTXQGRFDXMY-UHFFFAOYSA-N,-2.548,285.7005,-42.88889,509.85166,6.02824,-1100.08672,-0.13916,-0.12355,-1100.13206,-0.15262,-0.13523,1830.59364027,-1966.8711,-0.1698,-0.16173
30633,31322,c1c(N)c(N)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(N)c(c4)N,WQLKQOBYPSNNLJ-UHFFFAOYSA-N,-3.573,475.52109,-66.5617,811.05207,8.50012,-4141.98752,-0.20685,-0.20124,-4142.05876,-0.18614,-0.18167,6499.774587708,-1778.49291,-0.16444,-0.14656
30634,31323,c1c(F)cc(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)c(F)c4,WQSAQDJNAVQRNK-UHFFFAOYSA-N,-4.225,481.5343,-67.06927,793.08013,8.35263,-4141.97875,-0.19401,-0.17197,-4142.05164,-0.18953,-0.16608,6499.428798444,-1778.52831,-0.15336,-0.14466
30635,31326,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)c(c4)O,WSUXFOJROJKHHL-UHFFFAOYSA-N,-2.612,294.0199,-34.45838,523.59839,6.14105,-1223.24028,-0.14871,-0.13634,-1223.27504,-0.15548,-0.14191,1957.277786652,-1190.84238,-0.11866,-0.10652
30636,31327,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WTDPXYZEPLKTQS-UHFFFAOYSA-N,-0.946,315.37744,-28.43837,550.89412,6.36506,-1619.83139,-0.16021,-0.15265,-1619.85757,-0.16277,-0.15224,2624.53616805,-1190.85468,-0.12988,-0.12086
30637,31328,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)ccc4,WTOYKLODYKLBHK-UHFFFAOYSA-N,-1.285,315.73937,-30.14832,552.65371,6.3795,-1619.82986,-0.16422,-0.15025,-1619.85904,-0.16623,-0.14868,2622.9349638,-1135.54677,-0.14022,-0.12299
30638,31329,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,WTQRJTKGXVGJQF-UHFFFAOYSA-N,-1.047,540.8953,-62.29759,857.36755,8.88022,-5388.77851,-0.21338,-0.18475,-5388.84598,-0.20748,-0.17245,9431.156340799,-2271.76153,-0.18265,-0.14682
30639,31330,Oc1ccc(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4O,WUSMLDJWRYBGQU-UHFFFAOYSA-N,-2.893,536.40353,-69.99101,846.17559,8.78837,-5388.74501,-0.22634,-0.21398,-5388.82255,-0.20315,-0.19243,9444.162486863,-2271.73087,-0.16419,-0.16282
30640,31334,Nc1c(N)c(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)ccc(c4)N,WZYWNFGGSNWGDE-UHFFFAOYSA-N,-3.698,481.47559,-68.68462,808.23923,8.47704,-4141.98209,-0.19875,-0.19402,-4142.05703,-0.18886,-0.1744,6564.087765209,-1100.09421,-0.14373,-0.13214
30641,31335,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XAVZJHDAWAHMSL-UHFFFAOYSA-N,-0.977,293.21385,-44.57821,520.021,6.11169,-1250.41228,-0.13552,-0.12914,-1250.45889,-0.14769,-0.14002,2159.321720018,-1100.08333,-0.13626,-0.12779
30642,31336,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(N)c4N,XGAFUEQWXHHQQO-UHFFFAOYSA-N,-3.653,292.22477,-45.60204,515.95224,6.0783,-1250.4151,-0.14124,-0.13149,-1250.46177,-0.15131,-0.13948,2160.699479806,-1100.08679,-0.13915,-0.12361
30643,31339,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(C(=O)O)c(c4)C(=O)O,XHHVQDRXNATASZ-UHFFFAOYSA-N,-2.727,314.06311,-46.34908,548.24584,6.34333,-1301.46748,-0.12269,-0.11345,-1301.51644,-0.13566,-0.12654,2481.582832529,-1356.76456,-0.12475,-0.11344
30644,31340,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,XHPUXPIVAUAYNP-UHFFFAOYSA-N,-0.87,314.21483,-47.20993,547.91684,6.34063,-1301.46975,-0.12138,-0.11455,-1301.52126,-0.1372,-0.12565,2480.958390874,-1356.75807,-0.12238,-0.11268
30645,31341,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)ccc4,XHSMGXYEIFHIMI-UHFFFAOYSA-N,-1.096,557.99872,-65.20774,868.00457,8.96752,-6012.15019,-0.21476,-0.20487,-6012.21966,-0.20149,-0.18952,11015.842639106,-4141.97579,-0.19409,-0.17216
30646,31342,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)cc(c4)C(=O)O,XIXJRZRENPCNTG-UHFFFAOYSA-N,-2.695,324.77149,-55.93084,567.09337,6.49801,-1356.75294,-0.12595,-0.11392,-1356.81146,-0.14032,-0.12991,2602.256585521,-4141.98489,-0.20737,-0.2011
30647,31343,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4C(=O)O,XLCIQBBXKBVHMD-UHFFFAOYSA-N,-2.534,324.86887,-56.22866,566.71014,6.49486,-1356.76203,-0.12717,-0.11438,-1356.82465,-0.14708,-0.12474,2600.578898067,-1778.49164,-0.17328,-0.15913
30648,31344,c1ccc(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)cc4,XMAOYHZFRIMPRF-UHFFFAOYSA-N,-4.234,297.09045,-34.21862,524.15817,6.14565,-1190.86193,-0.13294,-0.12503,-1190.89741,-0.14364,-0.13525,2170.778359695,-1778.49038,-0.1653,-0.16614
30649,31345,c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)ccc4C(=O)O,XMBAGCHALFDBHO-UHFFFAOYSA-N,-3.147,297.27242,-35.51846,524.04759,6.14474,-1190.86651,-0.13483,-0.12564,-1190.90621,-0.14887,-0.13245,2169.517009905,-1223.24028,-0.14874,-0.13636
30650,31346,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,XMENQBAHFNGQRE-UHFFFAOYSA-N,-0.973,369.55248,-73.17589,631.29939,7.02493,-1778.45937,-0.15101,-0.16298,-1778.5339,-0.16906,-0.15639,3474.564360451,-1619.83141,-0.16032,-0.1526
30651,31353,c1c(F)cc(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(F)c(F)c4,XUFYWAPIWURXGJ-UHFFFAOYSA-N,-4.4,443.15364,-69.70765,742.66807,7.93891,-3518.56015,-0.19909,-0.18735,-3518.63744,-0.18898,-0.16881,5179.885344481,-4141.97929,-0.19981,-0.19325
30652,31361,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)ccc(c4)C(=O)O,YAEFAZSACBOSHI-UHFFFAOYSA-N,-2.688,344.75815,-50.56655,595.33551,6.72978,-1590.1365,-0.14926,-0.13347,-1590.18472,-0.16455,-0.14596,2998.373904717,-1301.46647,-0.12216,-0.11402
30653,31362,c1ccc(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)cc(c4)O,YBTJMRVGPPNZHT-UHFFFAOYSA-N,-3.102,348.76002,-62.46961,602.99711,6.79266,-1590.07841,-0.15312,-0.15627,-1590.14293,-0.1622,-0.15868,2987.694685572,-1301.46893,-0.12228,-0.11365
30654,31363,c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(cc4)S(=O)(=O)O,YEBFDSZDOKUJOJ-UHFFFAOYSA-N,-3.085,440.00066,-63.12063,734.69971,7.87352,-3518.55012,-0.17598,-0.17351,-3518.61996,-0.17821,-0.16827,5486.653382936,-6012.14113,-0.21501,-0.20517
30655,31364,c1cc(F)c(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)c(F)c4F,YFIAQGWCRKGQJM-UHFFFAOYSA-N,-4.128,436.20425,-59.27743,737.20632,7.89409,-3518.57058,-0.19344,-0.1669,-3518.63672,-0.19382,-0.15683,5510.116909866,-1356.75164,-0.12524,-0.11498
30656,31365,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(O)cc4,YHPCWQYSRYAKBF-UHFFFAOYSA-N,-3.075,302.2397,-53.42527,534.88591,6.23369,-1400.72064,-0.14628,-0.13154,-1400.7805,-0.15996,-0.13575,2425.108036446,-1356.75948,-0.12753,-0.11414
30657,31366,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cc(cc4)S(=O)(=O)O,YIRPIYIOOQZEGA-UHFFFAOYSA-N,-1.374,302.8547,-56.41421,536.73548,6.24887,-1400.71644,-0.1327,-0.12655,-1400.77818,-0.15081,-0.13514,2423.239753473,-1190.86084,-0.13327,-0.12476
30658,31367,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)cc4,YKDCANUEQKMBPJ-UHFFFAOYSA-N,-3.009,308.12096,-44.04882,542.42431,6.29555,-1246.15476,-0.12593,-0.11719,-1246.20178,-0.13961,-0.13122,2294.968545247,-1190.86581,-0.13567,-0.12491
30659,31368,O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,YKLSUBGARLIOLZ-UHFFFAOYSA-N,-2.498,308.171,-44.63961,542.86803,6.29919,-1246.16501,-0.13059,-0.118,-1246.21645,-0.14923,-0.12616,2293.738961761,-1778.45931,-0.15128,-0.16248
30660,31378,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)ccc4,YZDPCRAPUCYMMD-UHFFFAOYSA-N,-2.797,316.91279,-32.59549,555.93611,6.40644,-1619.82976,-0.16155,-0.15135,-1619.86167,-0.1625,-0.15,2599.906119623,-2271.73912,-0.17841,-0.16998
30661,31385,c1cc(N)c(N)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(N)c(N)c(N)c4N,ZHASSOYQBZAABM-UHFFFAOYSA-N,-3.55,315.05273,-47.16672,550.59064,6.36257,-1301.46265,-0.12532,-0.11664,-1301.51382,-0.14016,-0.1295,2464.481840619,-1590.13658,-0.14933,-0.13328
30662,31386,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)ccc4F,ZHDYWTNDQFEHHH-UHFFFAOYSA-N,-4.298,314.94188,-47.55074,550.57544,6.36245,-1301.46343,-0.12697,-0.11776,-1301.51407,-0.14177,-0.12893,2464.568913613,-1590.07839,-0.15414,-0.15529
30663,31387,Fc1c(F)c(F)c(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(F)c(F)cc4F,ZHGFLFQSXRWEAV-UHFFFAOYSA-N,-4.093,309.96408,-46.61032,547.42039,6.33655,-1246.15767,-0.13123,-0.11871,-1246.20898,-0.14939,-0.13198,2270.506371673,-3518.54879,-0.17719,-0.17267
30664,31388,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)cccc4,ZHSHILJTISHHBD-UHFFFAOYSA-N,-4.143,309.96605,-47.44151,547.28658,6.33546,-1246.15443,-0.1298,-0.11927,-1246.20619,-0.14697,-0.13344,2270.729091507,-3518.56957,-0.19376,-0.16667
30665,31401,O=C(O)c1cccc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,ZUWJIRQOPKRVSC-UHFFFAOYSA-N,-2.594,308.09885,-45.07879,541.87627,6.29105,-1246.1615,-0.13053,-0.12026,-1246.21037,-0.14705,-0.13005,2290.862178939,-1619.83674,-0.16319,-0.15023
30666,31402,c1cc(O)cc(c12)c(O)n(c2O)N(C3=O)C(=O)c(c34)c(O)c(O)cc4O,ZVHNEPNHAXCPLR-UHFFFAOYSA-N,-3.064,308.13151,-43.42574,542.49096,6.2961,-1246.157,-0.12751,-0.11862,-1246.20423,-0.14204,-0.13209,2291.782732644,-1619.82976,-0.1617,-0.15125
30667,31409,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(c4)C(=O)O,ACCKLWVZWVSCLU-UHFFFAOYSA-N,-3.187,313.19776,-30.24607,554.56122,6.39516,-1520.68172,-0.17385,-0.15194,-1520.71356,-0.17519,-0.14782,2410.295988242,-1301.46198,-0.12554,-0.11645
30668,31410,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,AESLLXVQXDRDHW-UHFFFAOYSA-N,-2.985,330.22009,-45.72559,587.15724,6.66267,-1520.63706,-0.17489,-0.17928,-1520.68885,-0.19255,-0.16989,2367.198355118,-1301.46234,-0.12743,-0.11737
30669,31411,O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,AFKCYWYKCWEMER-UHFFFAOYSA-N,-2.866,308.78235,-44.78645,549.40304,6.35283,-1250.3265,-0.15727,-0.13753,-1250.3759,-0.17856,-0.14514,2121.957956895,-1246.15691,-0.13154,-0.11844
30670,31412,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(N)c(c4)N,AIUBBTMYGBFRAC-UHFFFAOYSA-N,-3.01,294.4734,-42.59123,524.20984,6.14607,-1250.40871,-0.1561,-0.12804,-1250.45573,-0.16747,-0.13349,2137.203797787,-1246.15365,-0.1302,-0.11886
30671,31423,c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4,BEAVEZXFLFUSAD-UHFFFAOYSA-N,-4.012,431.1873,-48.64578,712.6904,7.69289,-3518.58857,-0.20028,-0.19462,-3518.64074,-0.18804,-0.17631,5457.883351977,-1175.25363,-0.14531,-0.13329
30672,31424,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,BEIWSVBPQDOKBA-UHFFFAOYSA-N,-2.484,437.86226,-59.06029,733.33455,7.86231,-3518.58218,-0.18377,-0.17325,-3518.64573,-0.18016,-0.16839,5434.064089955,-1175.24883,-0.13301,-0.12551
30673,31425,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)c(c4)O,BFFFLBJJKYIQOI-UHFFFAOYSA-N,-3.053,505.27634,-61.85375,832.69337,8.67773,-4765.38284,-0.1947,-0.18294,-4765.44765,-0.18901,-0.17415,7894.213001273,-1246.16062,-0.13144,-0.11955
30674,31426,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,BFGHMGAOWUNTCH-UHFFFAOYSA-N,-3.28,505.85798,-67.11002,819.2744,8.5676,-4765.3729,-0.20347,-0.18423,-4765.44723,-0.1939,-0.17187,7884.020353504,-1246.15567,-0.12768,-0.11851
30675,31431,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)c(F)c4,BMBFCIVRKQDSEK-UHFFFAOYSA-N,-3.692,291.73711,-31.46042,519.80171,6.10989,-1135.54436,-0.14433,-0.13467,-1135.5774,-0.15644,-0.14359,1979.087865777,-1213.31195,-0.14115,-0.13559
30676,31433,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4,BSILJOHOVWGPQA-UHFFFAOYSA-N,-3.099,344.81619,-48.31117,598.53199,6.75602,-1590.13795,-0.15951,-0.13359,-1590.18406,-0.17246,-0.14241,3019.361131805,-1520.68091,-0.17389,-0.15203
30677,31434,c1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(N)c4N,BTXVQPDXIYUKSZ-UHFFFAOYSA-N,-2.793,343.10807,-46.72457,594.59863,6.72374,-1590.10071,-0.17227,-0.16098,-1590.14731,-0.17595,-0.16427,3024.700749156,-1520.63634,-0.17514,-0.1792
30678,31438,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,BXEZYYQEKBSDHT-UHFFFAOYSA-N,-2.729,323.48171,-38.66622,569.13056,6.51472,-1401.74276,-0.15619,-0.14988,-1401.7802,-0.16755,-0.15256,2486.738388308,-1421.53087,-0.15191,-0.14686
30679,31439,Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,BXTABHGWPRQUAD-UHFFFAOYSA-N,-3.052,329.70334,-55.44228,578.20673,6.58921,-1401.71515,-0.15613,-0.1417,-1401.77149,-0.1644,-0.14683,2475.91247987,-1551.03637,-0.13714,-0.13324
30680,31440,c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,BZPMZYFRTPJCEC-UHFFFAOYSA-N,-3.145,302.47911,-56.86713,531.94412,6.20954,-1400.72323,-0.1318,-0.12888,-1400.78238,-0.1433,-0.1394,2470.909154548,-1551.02904,-0.12849,-0.11603
30681,31441,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,CCQSPUVMJJASRA-UHFFFAOYSA-N,-1.141,302.30182,-54.85774,531.68413,6.20741,-1400.73161,-0.1363,-0.12548,-1400.78912,-0.14778,-0.13482,2472.38723069,-1190.85073,-0.13423,-0.12306
30682,31442,c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,CEYPLHSTINJGKV-UHFFFAOYSA-N,-2.937,301.19502,-63.46701,533.77865,6.2246,-1325.55684,-0.13048,-0.1176,-1325.62526,-0.14719,-0.1325,2262.224476274,-1190.84582,-0.13058,-0.11638
30683,31443,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)c(c4)O,CIZDUXPFRHLLHF-UHFFFAOYSA-N,-2.585,300.44135,-55.50463,534.50135,6.23053,-1325.56282,-0.15012,-0.13044,-1325.62443,-0.16243,-0.13642,2263.684040581,-1421.53146,-0.15259,-0.14539
30684,31446,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4,COTZAVHRYSTIKP-UHFFFAOYSA-N,-1.746,297.13554,-53.30103,529.19707,6.187,-1250.39814,-0.14875,-0.12726,-1250.45763,-0.16337,-0.13476,2101.19677033,-1246.16319,-0.12506,-0.1162
30685,31447,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4C(=O)O,CPTRXMGFXVMGLM-UHFFFAOYSA-N,-2.946,289.69895,-43.09933,516.84147,6.0856,-1250.41043,-0.14952,-0.13706,-1250.45777,-0.16159,-0.14357,2111.946544026,-1246.16502,-0.12901,-0.11898
30686,31448,c1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,CRNSTRBMKSLGJD-UHFFFAOYSA-N,-3.148,309.85714,-30.75096,543.39824,6.30355,-1520.67485,-0.15468,-0.15015,-1520.70405,-0.15883,-0.15158,2460.557960757,-3518.58099,-0.18395,-0.17317
30687,31449,c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,CSHKQXQPPHAPGY-UHFFFAOYSA-N,-1.441,309.71593,-29.18929,543.55146,6.3048,-1520.68162,-0.16268,-0.14432,-1520.70979,-0.16587,-0.1447,2458.54239343,-3518.58749,-0.20219,-0.19294
30688,31450,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(C(=O)O)c4C(=O)O,CSSIGZZQTMXHDT-UHFFFAOYSA-N,-2.873,293.07637,-18.73104,522.3069,6.13045,-1322.40351,-0.16917,-0.15788,-1322.42257,-0.17119,-0.15482,2123.006399192,-4765.37298,-0.20349,-0.18413
30689,31451,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4,CUGHNINHFNLPAV-UHFFFAOYSA-N,-3.732,299.32724,-31.75229,531.017,6.20194,-1322.39908,-0.15456,-0.13875,-1322.43019,-0.16006,-0.14244,2113.353092444,-4765.37752,-0.19509,-0.18303
30690,31455,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,DJVZZIVTYSIIEA-UHFFFAOYSA-N,-3.021,504.98506,-51.89226,807.61362,8.4719,-4765.39053,-0.21492,-0.1829,-4765.44416,-0.20573,-0.16887,7916.712700408,-1325.56099,-0.13046,-0.12774
30691,31456,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,DLOUQYAPODLJCH-UHFFFAOYSA-N,-3.695,304.53748,-53.12421,536.09823,6.24364,-1475.87783,-0.13905,-0.1321,-1475.93575,-0.14878,-0.1386,2620.183574023,-1325.57443,-0.14881,-0.12977
30692,31457,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,DSATYNHNLHNDDL-UHFFFAOYSA-N,-3.048,308.73285,-65.19039,544.59304,6.31335,-1475.87536,-0.13874,-0.12005,-1475.94807,-0.15598,-0.12973,2613.879616918,-1135.54286,-0.1455,-0.13334
30693,31458,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,DTIDFHUKYZHBSX-UHFFFAOYSA-N,-1.039,295.45245,-54.56568,526.00309,6.16079,-1250.40157,-0.13929,-0.12542,-1250.4616,-0.15609,-0.13528,2118.24559042,-1135.54971,-0.146,-0.13005
30694,31459,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,DTPUEDPHBAUHES-UHFFFAOYSA-N,-0.806,295.60948,-50.31849,526.29796,6.16321,-1250.40585,-0.15283,-0.13085,-1250.46172,-0.16513,-0.13649,2118.172829401,-1590.13807,-0.15944,-0.13353
30695,31464,Oc1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O,FECPNCGKWJDXIS-UHFFFAOYSA-N,-2.707,293.3461,-47.13372,523.80448,6.14274,-1250.4085,-0.14121,-0.12657,-1250.4603,-0.15848,-0.13453,2126.739084097,-1401.74282,-0.15823,-0.14813
30696,31465,c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,FFOQSAHDXUZVSU-UHFFFAOYSA-N,-2.731,294.61352,-46.51462,525.36803,6.15558,-1250.40564,-0.1504,-0.13495,-1250.45644,-0.16132,-0.13968,2124.393568532,-1401.71519,-0.15616,-0.14165
30697,31466,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,FHVKLCHYBFSLDD-UHFFFAOYSA-N,-1.801,497.24703,-45.61405,791.64414,8.34085,-4765.39548,-0.22128,-0.19151,-4765.44222,-0.20665,-0.17315,8071.651536185,-1400.72185,-0.13159,-0.12921
30698,31467,c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,FHZFQMBUYGZREL-UHFFFAOYSA-N,-1.355,495.72162,-59.1402,794.51635,8.36442,-4765.34121,-0.21696,-0.19944,-4765.40525,-0.19736,-0.1863,8081.698768273,-1400.72985,-0.13633,-0.12561
30699,31468,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,FIMIGEZTIHFRTO-UHFFFAOYSA-N,-2.463,307.26154,-42.61377,540.17768,6.27711,-1246.16143,-0.13478,-0.12305,-1246.20945,-0.15106,-0.13257,2300.963555655,-1325.55566,-0.13048,-0.11763
30700,31469,c1c(O)cc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O,FMAKKBCVKWPACC-UHFFFAOYSA-N,-2.867,306.75411,-40.82246,539.83665,6.27432,-1246.15723,-0.13463,-0.12505,-1246.2002,-0.14725,-0.13607,2302.837476078,-1325.56114,-0.15014,-0.13054
30701,31472,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,FTEFUOUTNVBJJK-UHFFFAOYSA-N,-3.627,307.04035,-42.65954,540.32647,6.27834,-1246.15934,-0.13263,-0.12236,-1246.20558,-0.14595,-0.13267,2297.868872378,-1250.39742,-0.14872,-0.1273
30702,31475,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,FYVFYVGMLVTEMW-UHFFFAOYSA-N,-1.245,297.56311,-51.78592,524.44191,6.14797,-1325.56598,-0.13573,-0.13058,-1325.61921,-0.1463,-0.13945,2304.892923093,-1520.6808,-0.16276,-0.14432
30703,31476,Fc1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,GGLXYTXKQQWBNX-UHFFFAOYSA-N,-3.92,298.36318,-50.21167,528.44406,6.18082,-1325.57064,-0.13484,-0.12419,-1325.62367,-0.14756,-0.13555,2305.002936734,-1322.40193,-0.17021,-0.15704
30704,31477,O=C(O)c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,GGSSJDQUFSNFSM-UHFFFAOYSA-N,-3.406,377.64818,-77.76649,652.78387,7.20125,-1778.48028,-0.16927,-0.14971,-1778.5592,-0.17594,-0.15272,3401.631854649,-1322.39754,-0.15464,-0.13879
30705,31479,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)c(c4)O,GQBJHZSSYDIADY-UHFFFAOYSA-N,-3.25,299.01562,-49.09206,530.37317,6.19665,-1325.56531,-0.14062,-0.12894,-1325.62092,-0.15387,-0.13694,2285.508948515,-1475.87391,-0.1432,-0.1263
30706,31482,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,HDLILMZIEBXMRD-UHFFFAOYSA-N,-0.837,293.11809,-50.40426,518.2854,6.09745,-1250.40584,-0.1405,-0.13215,-1250.45815,-0.14977,-0.13946,2138.531682113,-1590.1204,-0.15845,-0.15087
30707,31485,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,HLCDYYRWXAJBCT-UHFFFAOYSA-N,-3.083,310.89979,-47.50994,549.91503,6.35703,-1246.15,-0.13274,-0.12046,-1246.20237,-0.15082,-0.13403,2252.877376954,-1475.87777,-0.13973,-0.13129
30708,31486,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,HOBPHHISLOJMSE-UHFFFAOYSA-N,-3.992,310.10534,-27.42532,548.70555,6.3471,-1520.69133,-0.16826,-0.15274,-1520.71881,-0.17146,-0.14751,2428.567309523,-1475.87535,-0.13874,-0.12019
30709,31487,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(c4)C(=O)O,HRJVXQHJMBKGGX-UHFFFAOYSA-N,-3.06,311.26087,-31.50231,548.37863,6.34442,-1520.68925,-0.15836,-0.14784,-1520.7194,-0.16074,-0.1483,2427.734850014,-1250.40036,-0.13928,-0.1255
30710,31488,c1c(F)c(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4,HWINFDXKHDZGMD-UHFFFAOYSA-N,-3.735,298.336,-47.789,528.84879,6.18414,-1325.56437,-0.14034,-0.13295,-1325.61541,-0.15248,-0.14022,2294.638258649,-1250.40445,-0.15285,-0.13095
30711,31492,Fc1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,IHRWFUBPZQEUHR-UHFFFAOYSA-N,-4.238,311.09108,-61.56319,547.06966,6.33368,-1551.03364,-0.13337,-0.12403,-1551.10225,-0.15105,-0.13181,2780.695511523,-2343.67262,-0.16572,-0.15672
30712,31493,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4,IHZAIZHCOUHKQV-UHFFFAOYSA-N,-1.263,309.38231,-55.56835,542.53186,6.29644,-1551.03614,-0.13688,-0.13002,-1551.09662,-0.14792,-0.13616,2782.622577676,-1250.40796,-0.14144,-0.12632
30713,31494,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,IKIDVRGDYIZVTN-UHFFFAOYSA-N,-1.304,467.39642,-52.40628,764.25123,8.11604,-4141.96966,-0.21453,-0.20338,-4142.02797,-0.19666,-0.184,6487.733663748,-1250.40471,-0.1502,-0.13515
30714,31495,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(c4)C(=O)O,IOVMTDMQXXDMNK-UHFFFAOYSA-N,-2.928,474.26373,-72.78748,779.79245,8.24358,-4141.96411,-0.2027,-0.17868,-4142.04324,-0.19135,-0.16579,6468.711049392,-4765.33646,-0.21088,-0.2042
30715,31496,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(c4)O,IRSGZWGUBKWBJX-UHFFFAOYSA-N,-2.994,356.28121,-39.39782,611.44317,6.86198,-2271.76099,-0.18713,-0.17463,-2271.80577,-0.18251,-0.16427,3394.272013676,-4765.3896,-0.22149,-0.19164
30716,31497,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,ITSHVHCJQZXTKO-UHFFFAOYSA-N,-2.984,438.94166,-72.0561,732.70829,7.85717,-3518.56092,-0.19747,-0.18465,-3518.63992,-0.18273,-0.16923,5293.334230449,-1246.16069,-0.13506,-0.12282
30717,31498,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,IULLMUQXTALNQM-UHFFFAOYSA-N,-1.21,439.13673,-56.5908,735.36888,7.87901,-3518.56524,-0.19575,-0.17584,-3518.62661,-0.18916,-0.1652,5295.354617623,-1246.156,-0.13511,-0.12453
30718,31499,c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,IXCOLYPIGFWQBS-UHFFFAOYSA-N,-4.257,297.17498,-49.40175,523.31933,6.13876,-1325.57207,-0.13711,-0.13016,-1325.62356,-0.14812,-0.13932,2319.964736829,-1246.16195,-0.12867,-0.11967
30719,31500,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N,JEFKGCFDIIHLJU-UHFFFAOYSA-N,-2.963,303.70007,-58.712,537.34628,6.25388,-1400.72326,-0.14151,-0.1254,-1400.78733,-0.15633,-0.13384,2437.612797891,-1246.16378,-0.12996,-0.12018
30720,31501,c1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,JFKMVONCXSMLOP-UHFFFAOYSA-N,-2.953,303.53418,-56.26143,536.63713,6.24806,-1400.72182,-0.13843,-0.12906,-1400.78281,-0.15233,-0.137,2437.68278654,-1246.15856,-0.13286,-0.12217
30721,31506,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,JSHWYYRSNNJPSI-UHFFFAOYSA-N,-3.882,315.95276,-51.24239,553.75011,6.3885,-1301.45103,-0.12753,-0.11619,-1301.50331,-0.14091,-0.131,2452.984026102,-1778.47453,-0.1648,-0.16635
30722,31507,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,JUAPWXHMMQYUEJ-UHFFFAOYSA-N,-3.067,322.66142,-66.32643,562.36702,6.45922,-1301.4447,-0.11768,-0.09772,-1301.51454,-0.13856,-0.11491,2440.585978049,-1778.48034,-0.16925,-0.14969
30723,31510,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4,KDZQTGGFKGTHOY-UHFFFAOYSA-N,-3.246,331.73903,-59.71965,575.45709,6.56665,-1412.06468,-0.12349,-0.11276,-1412.12926,-0.14074,-0.12495,2780.107531952,-1250.40353,-0.13112,-0.1206
30724,31511,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4F,KEQFUZHGGCONAE-UHFFFAOYSA-N,-3.727,331.80226,-59.553,575.96098,6.57078,-1412.0601,-0.12281,-0.11358,-1412.12219,-0.13823,-0.12745,2780.629479189,-1250.40456,-0.14054,-0.13214
30725,31514,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,KGGMNXAVNBGVFR-UHFFFAOYSA-N,-1.219,357.69797,-67.51127,625.44986,6.97693,-1590.09455,-0.15957,-0.15035,-1590.16136,-0.16471,-0.15344,2863.217221174,-1246.14804,-0.13329,-0.11989
30726,31515,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,KHKATRYWGBGMID-UHFFFAOYSA-N,-1.022,355.51904,-66.04068,619.46732,6.92783,-1590.1101,-0.16918,-0.15297,-1590.17609,-0.17386,-0.15209,2866.332326913,-1520.69055,-0.16842,-0.15263
30727,31516,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,KJCJJSQQIBIIRG-UHFFFAOYSA-N,-2.549,379.19767,-76.01933,655.72103,7.22535,-1778.48875,-0.17168,-0.15868,-1778.56577,-0.17489,-0.15784,3324.298165658,-1520.68783,-0.15845,-0.14787
30728,31517,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4,KJNOXWXQVBHXAN-UHFFFAOYSA-N,-3.43,509.51121,-51.20242,836.63109,8.71004,-4765.39894,-0.21918,-0.18963,-4765.45154,-0.20661,-0.17275,7990.279528914,-1325.56276,-0.14015,-0.13325
30729,31518,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(c4)C(=O)O,KKIDYPOBSGUHNW-UHFFFAOYSA-N,-2.938,508.90403,-65.57043,820.8584,8.5806,-4765.35091,-0.19864,-0.19546,-4765.42168,-0.18675,-0.18464,7986.421659382,-1325.57049,-0.14501,-0.12881
30730,31521,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4,KPRMONRWWYVYBY-UHFFFAOYSA-N,-2.95,396.33386,-78.87867,678.18353,7.4097,-1966.89463,-0.1666,-0.15569,-1966.97195,-0.17465,-0.15877,3920.813668679,-1551.03182,-0.13471,-0.12286
30731,31522,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,KQNCNTJOBCKOLD-UHFFFAOYSA-N,-3.007,397.70809,-77.99989,688.10666,7.49114,-1966.89917,-0.16439,-0.15751,-1966.97503,-0.17149,-0.16281,3921.143763914,-1551.03439,-0.138,-0.12882
30732,31523,c1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N,KRTVTBVFVUWORL-UHFFFAOYSA-N,-3.084,297.81009,-27.99653,528.92534,6.18477,-1322.38989,-0.15956,-0.14468,-1322.41841,-0.16685,-0.14574,2138.464101152,-4141.96557,-0.21449,-0.20363
30733,31524,O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,KRXXFUPRWZGMEX-UHFFFAOYSA-N,-3.294,295.13794,-25.45911,524.41471,6.14775,-1322.39088,-0.15819,-0.14989,-1322.41697,-0.16689,-0.14665,2141.711156396,-4141.95992,-0.20284,-0.1787
30734,31525,c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(c4)N,KSUQSHFYIDINHX-UHFFFAOYSA-N,-2.963,325.99904,-54.11746,566.26163,6.49118,-1401.68931,-0.14081,-0.14146,-1401.74464,-0.15352,-0.14851,2535.609816782,-2271.761,-0.18768,-0.17406
30735,31526,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(cc4)C(=O)O,KVFBCXMFFYBAET-UHFFFAOYSA-N,-3.042,323.67847,-51.44429,564.75575,6.47882,-1401.70355,-0.15383,-0.15337,-1401.75575,-0.16864,-0.14659,2537.638634959,-3518.56385,-0.19573,-0.17589
30736,31527,c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,LEKNKEZQVIHFTF-UHFFFAOYSA-N,-1.188,466.65294,-68.55099,783.10968,8.27081,-4141.96645,-0.20642,-0.18557,-4142.04073,-0.19201,-0.16989,6605.520984758,-3518.55963,-0.19764,-0.18469
30737,31528,Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,LHOZBJAMBOPLDC-UHFFFAOYSA-N,-3.227,462.65434,-49.3895,753.03634,8.024,-4141.96868,-0.20963,-0.1989,-4142.02189,-0.19362,-0.17949,6625.927848369,-1325.57204,-0.13702,-0.13026
30738,31529,c1c(F)c(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4F,LHZXIMCMELMWDR-UHFFFAOYSA-N,-3.903,292.88661,-44.95199,522.12895,6.12899,-1250.40723,-0.14976,-0.13349,-1250.4571,-0.16256,-0.13668,2126.963391957,-1400.72177,-0.14149,-0.12551
30739,31530,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4,LICDJLPVGALQFS-UHFFFAOYSA-N,-3.718,295.82911,-53.37373,525.21752,6.15434,-1250.39826,-0.12979,-0.12106,-1250.45517,-0.14532,-0.13504,2121.629895666,-1400.71992,-0.13848,-0.12911
30740,31531,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4,LIKRSSRIZYAXLC-UHFFFAOYSA-N,-3.517,415.60787,-83.44155,705.14658,7.63098,-2155.28091,-0.16782,-0.15419,-2155.36259,-0.1773,-0.1586,4528.691751122,-4765.36603,-0.20888,-0.17426
30741,31532,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)cc4,LNZYKXRZRUPJJU-UHFFFAOYSA-N,-3.007,418.28339,-87.31867,726.64326,7.8074,-2155.2805,-0.16637,-0.15951,-2155.36367,-0.17182,-0.16581,4527.729751159,-4765.33777,-0.20394,-0.1965
30742,31539,c1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4,MBFHSYHOMNGCGY-UHFFFAOYSA-N,-2.88,397.16412,-51.30761,670.1286,7.34359,-2895.16613,-0.19316,-0.17253,-2895.2232,-0.18761,-0.15961,4368.003602683,-1412.06337,-0.12385,-0.11245
30743,31540,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,MBWJUPQHWNYACH-UHFFFAOYSA-N,-0.815,390.39997,-46.01024,661.04535,7.26905,-2895.15637,-0.19476,-0.18355,-2895.20792,-0.18524,-0.17024,4363.788063108,-1412.05921,-0.12313,-0.11318
30744,31541,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)cc(F)c4,MDXIYKBBTNQDNQ-UHFFFAOYSA-N,-3.735,305.70214,-31.71608,541.21792,6.28565,-1421.54553,-0.15684,-0.14295,-1421.57622,-0.1602,-0.14473,2257.398649412,-1223.24348,-0.14945,-0.13623
30745,31542,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O,MGRGGAOAQFAQPT-UHFFFAOYSA-N,-3.221,306.96251,-30.21652,545.95678,6.32454,-1421.54068,-0.17114,-0.14901,-1421.57305,-0.17425,-0.14614,2255.27953408,-1223.24898,-0.16659,-0.1533
30746,31543,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)cc(F)c4,MJHBBPXUPIUUKI-UHFFFAOYSA-N,-3.688,316.96209,-50.61341,555.47533,6.40266,-1301.46058,-0.12804,-0.11692,-1301.51643,-0.14505,-0.13047,2442.961941354,-1590.11016,-0.1692,-0.15292
30747,31544,c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(c4)C(=O)O,MLICOBISKAYHES-UHFFFAOYSA-N,-3.169,317.00059,-50.81545,555.76842,6.40506,-1301.45944,-0.12548,-0.11656,-1301.51353,-0.14347,-0.13002,2443.22941891,-1590.09466,-0.15973,-0.15027
30748,31547,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4,MRUPSOOGVXMXFL-UHFFFAOYSA-N,-3.631,305.65288,-52.02484,538.48937,6.26326,-1190.84368,-0.13337,-0.10635,-1190.8996,-0.15136,-0.12101,2133.459372126,-4765.34556,-0.19787,-0.19634
30749,31548,c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,MSZGEPWGYRWBCY-UHFFFAOYSA-N,-3.45,298.59419,-34.28009,528.55461,6.18173,-1190.84755,-0.14135,-0.13014,-1190.88378,-0.15116,-0.14073,2145.342100477,-2895.18234,-0.18713,-0.18437
30750,31549,c1c(F)c(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,MVUMGMGXHFIIRT-UHFFFAOYSA-N,-4.083,305.43371,-40.83392,536.21537,6.2446,-1246.14851,-0.13636,-0.12635,-1246.1901,-0.14598,-0.13701,2317.263379061,-2895.17842,-0.17004,-0.14588
30751,31550,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,MWYUKTDFQAMNIB-UHFFFAOYSA-N,-0.964,312.45978,-57.67227,546.45779,6.32865,-1246.14898,-0.13235,-0.10202,-1246.21006,-0.15096,-0.11573,2303.876658503,-1966.8993,-0.16471,-0.15724
30752,31551,Oc1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,MXQXGUXMDQRGMY-UHFFFAOYSA-N,-3.019,288.31829,-40.39353,516.75311,6.08487,-1175.24809,-0.14822,-0.13053,-1175.29363,-0.16413,-0.13555,1973.920513226,-1966.89473,-0.16676,-0.15549
30753,31552,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,NATCSSDKNDSNNS-UHFFFAOYSA-N,-2.533,290.86425,-47.92575,517.42442,6.09038,-1175.23872,-0.13386,-0.12655,-1175.28959,-0.14664,-0.13827,1969.049094202,-1322.38928,-0.15953,-0.14477
30754,31553,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)cc(c4)N,NDGRJAKAMMPPMP-UHFFFAOYSA-N,-2.977,373.73735,-63.15044,647.54209,7.15823,-1778.50118,-0.16879,-0.1563,-1778.56363,-0.17628,-0.15879,3385.511578597,-1322.39046,-0.16034,-0.14783
30755,31554,c1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4N,NDPBTAASBIYZQJ-UHFFFAOYSA-N,-2.914,376.26385,-76.4708,648.18596,7.16352,-1778.4887,-0.16984,-0.15661,-1778.56626,-0.17431,-0.15657,3384.713604234,-1401.68921,-0.14058,-0.14164
30756,31555,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4C(=O)O,NFNMVBYTDLHVOR-UHFFFAOYSA-N,-3.179,292.7246,-42.14029,520.51499,6.11575,-1250.41516,-0.14692,-0.13029,-1250.46031,-0.15939,-0.13622,2147.477556843,-1401.70318,-0.15184,-0.15541
30757,31556,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,NGSFCXIBCJLBDX-UHFFFAOYSA-N,-2.808,293.41583,-40.36194,521.94762,6.1275,-1250.40821,-0.14227,-0.13345,-1250.45333,-0.15393,-0.14016,2145.397923762,-4141.96426,-0.2092,-0.19956
30758,31557,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(cc4)S(=O)(=O)O,NLYUDTVKSSABIQ-UHFFFAOYSA-N,-1.29,376.70386,-74.74877,656.85257,7.23464,-1778.48426,-0.16185,-0.15906,-1778.55761,-0.16561,-0.16215,3407.836652657,-4141.96172,-0.20656,-0.18568
30759,31558,c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4,NMCAPKYVQKEADM-UHFFFAOYSA-N,-3.9,372.44289,-67.82577,641.12363,7.10556,-1778.51307,-0.16715,-0.15001,-1778.57887,-0.17435,-0.15191,3409.0757689,-1250.40593,-0.15003,-0.13333
30760,31559,c1c(O)c(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(c4)O,NOJCFLMWKALEGA-UHFFFAOYSA-N,-2.519,293.79855,-48.02659,522.93673,6.13562,-1250.40876,-0.14375,-0.13279,-1250.46062,-0.15661,-0.13987,2140.276892761,-1250.39795,-0.12984,-0.121
30761,31560,c1c(F)cc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4F,NOTSYHYGQAOHCS-UHFFFAOYSA-N,-3.862,293.66485,-45.85538,522.92496,6.13553,-1250.41403,-0.14641,-0.12961,-1250.46396,-0.15945,-0.13695,2141.19741918,-2155.28093,-0.16793,-0.15407
30762,31561,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,OAJKSTPYHUHLBB-UHFFFAOYSA-N,-0.785,326.92285,-45.98203,574.49459,6.55875,-1648.35328,-0.16401,-0.13856,-1648.40151,-0.16701,-0.14085,2405.375458233,-2155.28069,-0.16656,-0.15926
30763,31562,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4,OASANSBZJQHBMG-UHFFFAOYSA-N,-3.511,319.73425,-28.53708,562.89996,6.46359,-1648.35569,-0.1719,-0.16034,-1648.38569,-0.17188,-0.15806,2415.156359547,-1322.3929,-0.15122,-0.14201
30764,31563,c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(c4)C(=O)O,OCPQVFRVWORVER-UHFFFAOYSA-N,-3.143,316.55006,-31.42236,554.02317,6.39074,-1619.82242,-0.15893,-0.15255,-1619.85248,-0.16053,-0.152,2608.855050996,-1322.39589,-0.16274,-0.14316
30765,31566,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,OOVOPWMCGZATFX-UHFFFAOYSA-N,-3.9,299.86214,-52.28649,532.63527,6.21522,-1325.56255,-0.14951,-0.12701,-1325.6205,-0.16225,-0.13344,2272.692150629,-4141.97888,-0.19847,-0.17813
30766,31567,Oc1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,ORIFJDAXSRKLOS-UHFFFAOYSA-N,-2.57,413.83665,-59.93737,704.12538,7.6226,-2895.17145,-0.19223,-0.18276,-2895.23606,-0.17909,-0.17033,4170.612920058,-4141.97026,-0.20997,-0.20059
30767,31568,O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,ORRWDPMBBNLTEI-UHFFFAOYSA-N,-0.891,413.96014,-57.97038,709.63553,7.66782,-2895.18426,-0.18948,-0.1634,-2895.24588,-0.1882,-0.15499,4162.158192998,-2895.16404,-0.19318,-0.17262
30768,31569,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O,OSGSTNPISHOJBY-UHFFFAOYSA-N,-3.344,301.09992,-47.23578,531.70257,6.20756,-1400.72373,-0.13778,-0.13143,-1400.77778,-0.15318,-0.13615,2446.560262315,-2895.15425,-0.19536,-0.18318
30769,31570,c1c(O)cc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4,OTEUHBIEMPFDQY-UHFFFAOYSA-N,-3.262,302.36202,-52.00653,534.89361,6.23375,-1400.72335,-0.13882,-0.12986,-1400.77909,-0.15225,-0.13621,2444.418191052,-1421.54553,-0.15688,-0.14291
30770,31571,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O,OTIBDWRNSTTWPO-UHFFFAOYSA-N,-3.382,392.74613,-70.66463,673.34938,7.37003,-1966.90291,-0.16032,-0.14247,-1966.97137,-0.17319,-0.15233,4004.537735572,-1421.54063,-0.17108,-0.14911
30771,31572,c1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(c4)O,OXANDGZLOPTJMP-UHFFFAOYSA-N,-3.137,391.59072,-70.32634,677.15971,7.4013,-1966.89117,-0.16378,-0.15974,-1966.96064,-0.17462,-0.16406,4008.702881802,-1301.45985,-0.12814,-0.1168
30772,31573,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,OXJANZLNDQAKKH-UHFFFAOYSA-N,-2.444,305.52676,-31.87633,540.18787,6.2772,-1421.5386,-0.15599,-0.14274,-1421.56961,-0.15975,-0.14472,2260.90259327,-1301.45841,-0.12657,-0.11536
30773,31576,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)cc4N,PGDYGKIEUCUCTF-UHFFFAOYSA-N,-3.038,315.89248,-48.13468,553.74542,6.38846,-1301.45825,-0.13007,-0.11926,-1301.51042,-0.14444,-0.1313,2447.785537499,-1190.84313,-0.13343,-0.10643
30774,31577,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,PISYGJLGDYSKDY-UHFFFAOYSA-N,-3.158,350.67567,-58.66034,609.96718,6.84986,-1590.12839,-0.16005,-0.14068,-1590.18624,-0.17044,-0.14713,2950.084477048,-1190.84628,-0.14124,-0.13032
30775,31578,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O,PKJJVJLPJSRIFL-UHFFFAOYSA-N,-3.136,350.47105,-52.00612,609.29107,6.84431,-1590.12281,-0.1586,-0.15284,-1590.17425,-0.16974,-0.1574,2951.130944609,-1246.14731,-0.13635,-0.12633
30776,31581,c1c(F)c(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)cc(F)c4,PQHWGEIUNTVJKU-UHFFFAOYSA-N,-3.908,407.96422,-61.51781,694.01681,7.53964,-2895.15308,-0.18422,-0.17824,-2895.22101,-0.17764,-0.16595,4140.936345881,-1175.23876,-0.13386,-0.12658
30777,31582,c1c(F)cc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,PTEICKZUQNJESB-UHFFFAOYSA-N,-4.246,411.59845,-71.55397,701.48826,7.60096,-2895.15576,-0.18581,-0.16367,-2895.23387,-0.17928,-0.15399,4137.667228643,-1778.5012,-0.16871,-0.15631
30778,31583,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,PZTBMQXLTULUFF-UHFFFAOYSA-N,-3.048,290.95359,-28.52955,515.32545,6.07316,-1223.24526,-0.15259,-0.13407,-1223.27296,-0.16134,-0.14017,1999.652438352,-1778.48878,-0.16987,-0.15654
30779,31584,O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QCTSGKYDYKOSAT-UHFFFAOYSA-N,-0.743,292.0553,-34.63513,517.8225,6.09365,-1223.22802,-0.14414,-0.14105,-1223.26338,-0.15358,-0.14674,1998.822408646,-1250.41406,-0.14695,-0.13037
30780,31587,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(S(=O)(=O)O)c(c4)S(=O)(=O)O,QFLPDSAOFVBVAL-UHFFFAOYSA-N,-1.719,396.23121,-73.78626,680.35454,7.42752,-1966.89786,-0.16176,-0.16466,-1966.97025,-0.17187,-0.16415,3954.349977092,-1778.51314,-0.16711,-0.1499
30781,31588,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,QICKFMBVWFILSA-UHFFFAOYSA-N,-0.832,394.83495,-68.7812,677.46397,7.40379,-1966.91372,-0.16224,-0.15187,-1966.97942,-0.17334,-0.15842,3950.397280203,-1250.40758,-0.14365,-0.13294
30782,31589,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4,QLDSALLCKSZLMJ-UHFFFAOYSA-N,-3.297,305.90715,-52.84228,539.24065,6.26942,-1475.87609,-0.13596,-0.12522,-1475.93821,-0.15269,-0.13242,2623.456532004,-1250.41286,-0.14642,-0.12971
30783,31590,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4C(=O)O,QLWRATXNKYDITJ-UHFFFAOYSA-N,-3.134,304.07497,-50.20003,535.25366,6.2367,-1475.87888,-0.13676,-0.13423,-1475.93296,-0.14827,-0.13769,2625.624446066,-1648.35229,-0.16408,-0.13854
30784,31591,c1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)cc(N)c4N,QNPAXJHHKMGFLC-UHFFFAOYSA-N,-3.057,301.14536,-48.15907,531.07692,6.20243,-1400.71884,-0.13618,-0.13873,-1400.7698,-0.14866,-0.14053,2469.892932742,-1648.35466,-0.17221,-0.16017
30785,31592,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)cc(c4)S(=O)(=O)O,QNTSXZMYHZNARZ-UHFFFAOYSA-N,-1.241,300.87269,-51.21644,531.91884,6.20934,-1400.7247,-0.14088,-0.12556,-1400.78218,-0.15808,-0.1319,2472.861268504,-1619.82242,-0.15916,-0.1524
30786,31595,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,QYXRJZXCLLVRRM-UHFFFAOYSA-N,-3.195,310.56588,-29.55171,546.34989,6.32777,-1520.69604,-0.16106,-0.14692,-1520.72411,-0.16434,-0.1471,2440.61814177,-1325.55566,-0.13587,-0.12456
30787,31596,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)cc4N,QZIGECYQOCTIHS-UHFFFAOYSA-N,-3.023,310.56614,-28.94201,548.25818,6.34343,-1520.69185,-0.16649,-0.15303,-1520.72099,-0.17011,-0.14997,2442.332948312,-2895.18175,-0.18954,-0.16346
30788,31597,Nc1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,RACVBCVXQJCQBH-UHFFFAOYSA-N,-3.015,297.92606,-49.36833,527.34435,6.17179,-1135.54568,-0.13257,-0.10667,-1135.59718,-0.15131,-0.12202,1984.556073766,-2895.16966,-0.19013,-0.18484
30789,31598,c1c(F)cc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4,RAZKGEKCYITANN-UHFFFAOYSA-N,-3.992,290.8005,-30.68462,517.01792,6.08705,-1135.54975,-0.14217,-0.13156,-1135.58221,-0.15261,-0.14203,1996.047641812,-1400.7224,-0.14027,-0.12904
30790,31599,c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,RCIQSGPCJKQKID-UHFFFAOYSA-N,-1.432,293.05035,-33.84938,521.23829,6.12168,-1223.23427,-0.14517,-0.13952,-1223.26812,-0.15363,-0.14542,1980.5352226,-1400.72148,-0.13913,-0.12959
30791,31600,c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,RDPIGQJVSBAMEW-UHFFFAOYSA-N,-1.202,292.40383,-31.44944,519.47985,6.10725,-1223.24351,-0.15208,-0.13399,-1223.27479,-0.1597,-0.14,1981.81676642,-1966.90303,-0.16029,-0.14236
30792,31601,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4,RFEJGSORAJMOEW-UHFFFAOYSA-N,-3.15,313.74475,-47.01513,547.71738,6.33899,-1301.4576,-0.13114,-0.11998,-1301.50493,-0.14202,-0.13297,2477.401499016,-1966.89127,-0.16626,-0.15784
30793,31602,c1c(F)c(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)c(F)c4,RIKXDMWFCWDFLV-UHFFFAOYSA-N,-3.766,314.1377,-49.21903,548.4547,6.34504,-1301.46651,-0.1307,-0.11946,-1301.52111,-0.14923,-0.12665,2474.967100757,-1421.53469,-0.17228,-0.14841
30794,31603,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4,RKDQSNRVNDVMGO-UHFFFAOYSA-N,-3.408,331.07591,-59.43712,572.96552,6.5462,-1412.0675,-0.11869,-0.1116,-1412.12938,-0.13509,-0.12362,2797.906486101,-1421.53857,-0.15603,-0.14276
30795,31604,O=C(O)c(c1)cc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(c4)C(=O)O,RWPFTISIFGVKQU-UHFFFAOYSA-N,-2.89,330.94141,-58.62587,573.29798,6.54893,-1412.06825,-0.11845,-0.11037,-1412.13088,-0.13452,-0.1236,2797.573214384,-1301.45892,-0.12961,-0.11843
30796,31605,Nc1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,RXDMKXWTNFBBPS-UHFFFAOYSA-N,-2.851,322.78982,-53.75447,562.61304,6.46124,-1356.75962,-0.12563,-0.11647,-1356.81516,-0.13915,-0.12911,2625.471331824,-1301.45744,-0.13015,-0.11922
30797,31606,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(c4)C(=O)O,RXQGWDSZLXXUEO-UHFFFAOYSA-N,-2.989,322.96903,-55.0324,562.09028,6.45695,-1356.76504,-0.12562,-0.11545,-1356.82429,-0.14242,-0.12579,2624.224069302,-1590.12287,-0.15856,-0.1528
30798,31607,Oc1c(O)c(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,SCBZUJMUQSGBBA-UHFFFAOYSA-N,-2.331,310.54297,-33.19551,545.71327,6.32254,-1520.6817,-0.1592,-0.14794,-1520.71483,-0.16214,-0.14797,2446.340479774,-1590.12845,-0.15999,-0.14056
30799,31610,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)cc(N)c4N,SJDPGAOXXDFRLS-UHFFFAOYSA-N,-3.17,322.08559,-29.5633,562.57417,6.46092,-1718.97797,-0.16649,-0.15364,-1719.00587,-0.16661,-0.15079,2779.9488691,-2895.15184,-0.18636,-0.17644
30800,31611,c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,SKWHYCNYQIMIJS-UHFFFAOYSA-N,-2.487,284.50097,-37.04553,509.47313,6.02513,-1175.2528,-0.15182,-0.13881,-1175.29345,-0.16247,-0.14522,1970.223724411,-2895.15494,-0.18587,-0.16369
30801,31612,Nc1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4,SMSYNJJMHBETKZ-UHFFFAOYSA-N,-2.849,405.53258,-51.82247,689.25582,7.50057,-2895.19248,-0.18476,-0.16021,-2895.24607,-0.18117,-0.15437,4252.854480204,-1223.24526,-0.15261,-0.13407
30802,31613,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,SQUZABAWPZVZOO-UHFFFAOYSA-N,-2.615,407.38508,-56.07468,688.47187,7.49413,-2895.17469,-0.19358,-0.19142,-2895.23388,-0.17989,-0.17498,4264.046310825,-1223.22808,-0.14414,-0.14108
30803,31616,c1c(O)cc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,UFJGYYUIIHNCKL-UHFFFAOYSA-N,-3.098,316.84544,-48.77736,555.68187,6.40435,-1301.45658,-0.12435,-0.11429,-1301.50986,-0.13911,-0.12971,2442.000090407,-1966.91383,-0.16238,-0.15163
30804,31617,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,UIYKOQPOTZJUFM-UHFFFAOYSA-N,-1.328,317.06314,-50.92561,555.51212,6.40296,-1301.46433,-0.1264,-0.11585,-1301.52137,-0.14647,-0.12535,2440.329312815,-1966.89761,-0.16108,-0.16525
30805,31618,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(c4)N,UJYPJTHTVSMNTG-UHFFFAOYSA-N,-3.13,304.73149,-28.57042,540.21147,6.27739,-1421.5439,-0.16502,-0.1474,-1421.57285,-0.16978,-0.14602,2277.058991138,-1475.87605,-0.13666,-0.12461
30806,31619,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,UQSAAWXPCIIAHL-UHFFFAOYSA-N,-3.096,305.09855,-32.14945,538.8467,6.26619,-1421.53952,-0.15543,-0.14438,-1421.57109,-0.15981,-0.14643,2275.728674784,-1475.87892,-0.13968,-0.13105
30807,31620,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,USLCZMYMTJWXRG-UHFFFAOYSA-N,-2.97,301.15812,-41.86382,533.6573,6.2236,-1190.85294,-0.13215,-0.12233,-1190.89783,-0.14753,-0.13558,2127.002978525,-1400.71652,-0.13577,-0.13922
30808,31621,c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4F,UVASNKLAMUFMMX-UHFFFAOYSA-N,-3.861,308.49372,-48.4782,547.59506,6.33799,-1190.84635,-0.13749,-0.11141,-1190.90332,-0.15789,-0.12263,2114.851204197,-1400.72361,-0.14129,-0.1252
30809,31624,c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,VEYUMXVBWVCVMH-UHFFFAOYSA-N,-4.031,416.83577,-81.69675,715.5614,7.71645,-2155.28401,-0.16721,-0.1573,-2155.36339,-0.17573,-0.16302,4508.754429283,-1520.69509,-0.16114,-0.14695
30810,31625,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,VRVNAWMYARYWFD-UHFFFAOYSA-N,-2.966,417.76792,-88.88829,708.91169,7.66188,-2155.27216,-0.16717,-0.15859,-2155.35898,-0.17483,-0.16297,4503.425024333,-1520.6905,-0.16652,-0.15317
30811,31626,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,VULKBNRGZXTIOU-UHFFFAOYSA-N,-4.438,441.22745,-58.00226,734.68542,7.8734,-3518.5718,-0.20687,-0.19218,-3518.63623,-0.19481,-0.17223,5342.485910375,-1135.54418,-0.13262,-0.10672
30812,31627,c1c(F)cc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)cc(F)c4,VWHNTWQHVOIKOO-UHFFFAOYSA-N,-3.919,444.28552,-67.40897,757.02048,8.0567,-3518.57732,-0.19237,-0.1801,-3518.6504,-0.18287,-0.16892,5327.939396609,-1135.54898,-0.14221,-0.13146
30813,31628,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(c4)N,WAWQFTMAYMUFFZ-UHFFFAOYSA-N,-3.041,292.57954,-33.67923,519.28262,6.10563,-1223.22825,-0.145,-0.13873,-1223.26208,-0.15363,-0.14492,1985.611723282,-1223.23425,-0.14528,-0.13942
30814,31629,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4,WBEDQOZBZGGUAV-UHFFFAOYSA-N,-3.679,292.16983,-31.36133,518.44574,6.09877,-1223.2365,-0.15126,-0.13382,-1223.26802,-0.15906,-0.1398,1985.692540717,-1223.24354,-0.15207,-0.13399
30815,31630,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O,WBMMFZJVVCCARU-UHFFFAOYSA-N,-3.073,368.50645,-53.6719,635.6765,7.06085,-2271.75485,-0.17579,-0.15787,-2271.81333,-0.17773,-0.15197,3266.300032928,-1301.45622,-0.13035,-0.12114
30816,31631,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O,WFDDDKJSBIFLCQ-UHFFFAOYSA-N,-0.753,366.74521,-45.57809,633.94452,7.04664,-2271.77088,-0.17701,-0.15699,-2271.81972,-0.17716,-0.15259,3269.360801297,-1301.4652,-0.13131,-0.11895
30817,31632,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4,WFZNLNQPRBMBHA-UHFFFAOYSA-N,-3.362,300.73137,-58.32151,532.18528,6.21152,-1325.55467,-0.12595,-0.11943,-1325.61757,-0.14245,-0.13504,2283.659459295,-1412.06617,-0.11975,-0.11055
30818,31633,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O,WISXAGPYXIWLKG-UHFFFAOYSA-N,-2.958,298.62875,-52.71159,529.37871,6.18849,-1325.56704,-0.14878,-0.13006,-1325.62408,-0.15875,-0.13487,2286.733284289,-1412.06724,-0.11882,-0.11001
30819,31634,Oc1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,WMNFDTYPEHYIRL-UHFFFAOYSA-N,-2.382,298.75582,-31.00055,529.95914,6.19325,-1322.392,-0.15162,-0.14047,-1322.42215,-0.15782,-0.14435,2119.478137873,-1356.7575,-0.12589,-0.11625
30820,31635,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)c(F)c4,WPDZERBCBLWSOK-UHFFFAOYSA-N,-3.617,299.58897,-35.18928,531.3911,6.20501,-1322.38574,-0.15258,-0.13961,-1322.42167,-0.15768,-0.14336,2117.062782484,-1356.7635,-0.1261,-0.11503
30821,31636,O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,WRKISEWIWBJWPR-UHFFFAOYSA-N,-1.046,332.14479,-53.95763,583.22702,6.63041,-1401.72536,-0.15881,-0.14931,-1401.77901,-0.1649,-0.15129,2425.848867212,-1520.68169,-0.15935,-0.14778
30822,31637,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,WTXPOOMUYIIZNK-UHFFFAOYSA-N,-1.082,295.63428,-35.99802,527.31979,6.17159,-1135.543,-0.13534,-0.12072,-1135.58423,-0.15575,-0.13023,1983.897802903,-1520.68897,-0.15897,-0.14798
30823,31638,Oc1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4,WUJHCWRFZUKZCU-UHFFFAOYSA-N,-3.291,295.22643,-37.59136,525.72043,6.15847,-1135.54368,-0.13386,-0.12693,-1135.58718,-0.15288,-0.13358,1984.288161976,-1718.97851,-0.16458,-0.15497
30824,31639,O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O,WVULMINCKKEISO-UHFFFAOYSA-N,-2.564,304.42712,-56.13938,537.7223,6.25696,-1400.71956,-0.13164,-0.12414,-1400.78269,-0.14513,-0.13691,2449.961694188,-1718.97802,-0.16657,-0.1536
30825,31640,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4,XAGFBVOBPIYTLI-UHFFFAOYSA-N,-3.073,303.16405,-58.14693,535.66048,6.24004,-1400.7276,-0.14452,-0.12843,-1400.79043,-0.15648,-0.13493,2451.942875646,-1322.38503,-0.15611,-0.13601
30826,31641,O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O,XAJRQDAXPTWGSA-UHFFFAOYSA-N,-3.012,281.92023,-43.72725,503.62332,5.97712,-1026.06365,-0.14055,-0.06098,-1026.10856,-0.15213,-0.07116,1747.874382047,-1322.37467,-0.14746,-0.14286
30827,31642,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O,XGNYDFIBCRMBLI-UHFFFAOYSA-N,-3.083,425.15773,-42.00046,724.47016,7.78956,-3519.75292,-0.1887,-0.14079,-3519.7958,-0.17895,-0.1348,5567.831228437,-1175.25277,-0.15211,-0.13855
30828,31643,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,XGTSAAVMEUBBJO-UHFFFAOYSA-N,-2.97,355.18461,-66.06509,617.8978,6.91495,-1591.27879,-0.16588,-0.1187,-1591.34489,-0.17047,-0.12066,2952.077721037,-2895.17478,-0.19429,-0.19079
30829,31644,c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O,XHHXXAQTNUVCPL-UHFFFAOYSA-N,-3.189,365.91207,-59.63796,628.23291,6.99977,-1779.68078,-0.15928,-0.1432,-1779.73855,-0.16726,-0.13975,3541.91921512,-2895.19263,-0.1848,-0.16019
30830,31645,O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4,XIZHEPGRUNGQAD-UHFFFAOYSA-N,-3.183,365.1624,-57.97613,625.23473,6.97516,-1779.71255,-0.14615,-0.12924,-1779.76501,-0.16383,-0.13789,3562.414481766,-1190.84727,-0.13559,-0.12261
30831,31646,Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N,XLARLOMJGMSRLN-UHFFFAOYSA-N,-3.164,315.30048,-50.00026,557.15691,6.41646,-1247.27758,-0.13579,-0.05531,-1247.33561,-0.14827,-0.06608,2312.610941768,-1190.83306,-0.1188,-0.10471
30832,31648,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(c4)O,XNSVFUSIKFIEOF-UHFFFAOYSA-N,-3.235,322.49111,-51.57423,564.59193,6.47748,-1302.5747,-0.13414,-0.05458,-1302.63327,-0.14582,-0.06546,2488.434846095,-1301.45472,-0.12418,-0.11463
30833,31649,Oc1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O,XPWHYXBMXHVTDI-UHFFFAOYSA-N,-2.481,306.70829,-62.82292,541.62283,6.28897,-1401.85305,-0.13398,-0.0454,-1401.92124,-0.1472,-0.05965,2505.785612571,-1301.46266,-0.12779,-0.11475
30834,31650,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F,XQUZFHJEFRLLEC-UHFFFAOYSA-N,-4.447,433.04324,-48.92311,748.107,7.98355,-3519.75823,-0.18228,-0.1544,-3519.80987,-0.17735,-0.14654,5581.809979706,-1421.5395,-0.15546,-0.1444
30835,31651,O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O,XTHRODAXBYVHRG-UHFFFAOYSA-N,-3.016,299.53725,-59.31577,529.45223,6.18909,-1326.68776,-0.13936,-0.05859,-1326.75446,-0.1492,-0.06971,2356.839268904,-1421.54389,-0.16499,-0.14746
30836,31652,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,XTTOUTSNVGXJAB-UHFFFAOYSA-N,-3.258,413.89607,-85.2469,714.53618,7.70804,-2156.45792,-0.16193,-0.14212,-2156.53913,-0.17121,-0.14713,4601.991097738,-1190.85175,-0.13243,-0.12202
30837,31653,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(cc4)C(=O)O,XURVVNQCCVEDKH-UHFFFAOYSA-N,-2.925,314.68609,-48.74038,555.6072,6.40374,-1247.27526,-0.12638,-0.06248,-1247.33104,-0.14427,-0.06812,2316.303673051,-1190.84549,-0.1375,-0.11148
30838,31654,O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4,XZXXPHXCMJOTQN-UHFFFAOYSA-N,-3.072,314.13349,-52.72595,552.94556,6.3819,-1247.27666,-0.11999,-0.06321,-1247.33429,-0.14106,-0.06744,2332.754923865,-1966.88162,-0.18728,-0.17305
30839,31655,c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4,YCCHETWPAFZMSR-UHFFFAOYSA-N,-4.064,285.76907,-27.52629,512.2519,6.04793,-1125.23437,-0.16013,-0.08428,-1125.26494,-0.16754,-0.0846,1878.665822381,-1966.86228,-0.16261,-0.16031
30840,31656,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4,YEEDGYVJCDKDQO-UHFFFAOYSA-N,-3.122,324.326,-44.3883,568.18073,6.50693,-1402.89115,-0.15008,-0.1039,-1402.93847,-0.16317,-0.11296,2590.426266839,-2155.27224,-0.16732,-0.15841
30841,31657,Fc1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F,YGNLLFWNTMLTQT-UHFFFAOYSA-N,-4.459,310.7683,-30.3096,548.11574,6.34226,-1521.82866,-0.16865,-0.08728,-1521.86083,-0.16868,-0.08523,2485.606356322,-2155.28416,-0.16736,-0.15718
30842,31658,c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4,YJHZMVKEULLTNN-UHFFFAOYSA-N,-3.107,416.97127,-93.746,708.07826,7.65504,-2156.42331,-0.17275,-0.14531,-2156.51814,-0.17605,-0.14665,4559.682064405,-3518.57615,-0.19244,-0.18016
30843,31659,c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(N)c(N)c4N,YJMGOGPVLJCOTI-UHFFFAOYSA-N,-3.006,290.12394,-45.23219,519.18767,6.10485,-1176.37951,-0.14844,-0.07795,-1176.43124,-0.15895,-0.08041,2019.596596437,-3518.57033,-0.20739,-0.19185
30844,31660,c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O,YJXFMIYTUKYPBO-UHFFFAOYSA-N,-2.969,346.95336,-60.73589,602.78356,6.79091,-1591.25506,-0.15907,-0.12724,-1591.31601,-0.16825,-0.1267,3059.407786484,-1223.2283,-0.14512,-0.13865
30845,31661,c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(N)c(c4)N,YKFKDIYSTUKSGC-UHFFFAOYSA-N,-2.792,322.08129,-42.27569,564.3393,6.4754,-1402.8712,-0.16307,-0.12514,-1402.91417,-0.1685,-0.12798,2587.599500182,-1223.2365,-0.15127,-0.13384
30846,31662,O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O,YKHFYIDJNAQHRR-UHFFFAOYSA-N,-0.826,307.4247,-47.70966,546.28747,6.32726,-1191.97389,-0.13503,-0.06549,-1192.02658,-0.15075,-0.07301,2150.881083076,-2271.75489,-0.1757,-0.15786
30847,31663,c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)cc4,YRVCJSUPHXYGNA-UHFFFAOYSA-N,-3.597,324.43571,-43.94949,570.79495,6.52838,-1402.88902,-0.16255,-0.12584,-1402.93346,-0.1729,-0.11799,2541.596833135,-2271.771,-0.17702,-0.157
30848,31664,Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N,YSAKVRKUJLOJLC-UHFFFAOYSA-N,-2.969,299.15431,-28.50024,533.59771,6.22311,-1323.53755,-0.1677,-0.09241,-1323.56935,-0.17028,-0.08813,2150.129573759,-1778.49878,-0.15932,-0.14937
30849,31666,c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4,YTPOBFPIJIOCBU-UHFFFAOYSA-N,-1.811,288.57631,-41.44035,515.38805,6.07367,-1176.38945,-0.15191,-0.06967,-1176.4362,-0.15836,-0.07757,2033.537890722,-1325.56635,-0.14873,-0.13015
30850,31667,Nc1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N,YTRUPSNZLUMTHG-UHFFFAOYSA-N,-3.095,313.24167,-48.06684,550.51402,6.36194,-1247.27595,-0.13615,-0.05919,-1247.33041,-0.14637,-0.0685,2337.47338757,-1322.39008,-0.15179,-0.1404
30851,31668,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YUCXMLVQHKKHLN-UHFFFAOYSA-N,-0.86,312.02522,-50.17656,547.83467,6.33995,-1247.27785,-0.12865,-0.05865,-1247.33294,-0.13929,-0.0669,2358.308327049,-1322.38523,-0.15261,-0.13962
30852,31669,c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O,YWJNWARKAJINTC-UHFFFAOYSA-N,-1.34,295.91569,-35.55548,525.69201,6.15823,-1136.67682,-0.14051,-0.0706,-1136.71906,-0.14839,-0.07808,2038.508589962,-1401.7254,-0.15896,-0.14922
30853,31670,O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O,YWKGONDAEHMNNU-UHFFFAOYSA-N,-0.896,414.0559,-81.31035,699.28477,7.58287,-2156.43082,-0.17198,-0.13859,-2156.5127,-0.1767,-0.14328,4607.796313862,-1135.54224,-0.13621,-0.11992
30854,31671,O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O,ZAJOMVDAADRKTL-UHFFFAOYSA-N,-0.99,310.71889,-63.75572,547.59125,6.33796,-1477.00353,-0.13193,-0.04924,-1477.07542,-0.1453,-0.06185,2662.992532474,-1135.54253,-0.13635,-0.12472
30855,31672,c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4,ZOLIXTXWWMXQJS-UHFFFAOYSA-N,-3.076,304.68847,-46.94636,537.00013,6.25104,-1191.97011,-0.1189,-0.07544,-1192.02107,-0.13531,-0.07896,2198.46362595,-1400.71882,-0.13162,-0.12428
30856,31673,Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)cc(N)c4N,ZRTASNNHPZAMIH-UHFFFAOYSA-N,-2.967,344.7674,-51.68563,599.32429,6.76252,-1591.29792,-0.15808,-0.15209,-1591.34645,-0.16991,-0.14134,3010.628850737,-1400.72639,-0.14449,-0.12859
30857,31674,c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4,ZSZQHKZDHZFJRK-UHFFFAOYSA-N,-3.869,448.47038,-69.43937,753.7958,8.03023,-3519.75653,-0.18427,-0.13513,-3519.82902,-0.18064,-0.12973,5438.909645094,-1026.06647,-0.14047,-0.06097
30858,31675,c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(c4)N,ZUBXDTWLMNUUPR-UHFFFAOYSA-N,-2.692,392.97016,-80.45944,675.73869,7.38963,-1968.04741,-0.16672,-0.1483,-1968.12633,-0.17454,-0.14843,4053.97608048,-3519.75308,-0.18862,-0.14083
30859,31676,c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O,ZYYXVQMXUNSARX-UHFFFAOYSA-N,-3.256,300.76664,-59.29765,535.06897,6.23519,-1326.68819,-0.14597,-0.07155,-1326.75579,-0.15825,-0.07534,2299.041010848,-1591.28014,-0.16565,-0.11854
30860,31677,c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N,ZZYJBWDQNXOGRH-UHFFFAOYSA-N,-3.009,346.90049,-69.13348,597.30389,6.74594,-1468.45446,-0.12629,-0.05281,-1468.53223,-0.13705,-0.05392,3002.432018343,-1779.6818,-0.15917,-0.14317