diff --git "a/smi-ted/finetune/moleculenet/biodegradability/train.csv" "b/smi-ted/finetune/moleculenet/biodegradability/train.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/biodegradability/train.csv"
@@ -0,0 +1,1915 @@
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+2424,0.528808088721862,0.0340098550483674,0.8602668987092383,0.38964748209210776,0.9501946534169325,NCCCC1OCC2(CO1)COC(CCCN)OC2,0
+506,0.5295368057616328,0.04833191752359223,0.8683345884944255,0.84456849108692,0.9525246774225573,CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C,0
+2506,0.528635771544272,0.04976139962335463,0.7773832130211159,0.6919973148891413,0.7259847540257781,Nc1cc(O)ccc1,1
+2277,0.5302585476428869,0.08724944324994222,0.7773832130211159,0.2424486357932432,0.7259847540257783,Clc1cccc(Cl)[n]1,0
+1955,0.3855442357808556,0.22540028237438203,0.9368233562944929,0.8451393630028323,0.956954932584573,Cc1c(cc(Br)c(O)c1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C,0
+1572,0.5301417378156592,0.08849960257361955,0.8191094169794632,0.844239027884438,0.7511480280301416,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
+1446,0.5308541239012179,0.0213385413360071,0.8177359608420413,0.10038311166147648,0.7210901107757637,CCN1CN(CN(C1)CC)CC,1
+3154,0.5302564174932574,0.0554076862198562,0.8296862194504214,0.17007418884422795,0.7558940828434176,c1c([nH]c2ccccc21)-c1ccccc1,0
+1048,0.3818589849509837,0.03619210276837409,0.8182057711806839,0.6919663128741966,0.7369205443011632,CCCCC1CC(OC)C(O)CC1,1
+2248,0.27840108527481044,0.09231847488507877,0.9049509015820907,0.0880985821557976,0.7885825939652483,Clc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+541,0.5312402348391045,0.05497345966028189,0.8854904863384159,0.8444062166547055,0.9523152520311379,CC(C)C1(C)N=C(NC1=O)c1[n]c2ccccc2cc1C(O)=O,0
+2489,0.5611380606763761,0.20939926361236777,0.9136145251633782,0.846782489135234,0.9574186271148333,Nc1c2c(cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O)cc(c(/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)c2O)S(O)(=O)=O,0
+1260,0.5318433673344871,0.0338672364801193,0.7504315277370046,0.2440435989074424,0.7217838791413189,CCCCCCCCCCCC[n]1c[n]cc1,0
+834,0.3844272621658882,0.04748249671899041,0.9313286062681855,0.8445684335167529,0.9735329126327992,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(OC(C)=O)C(C)=O,0
+2557,0.5286371940247379,0.20819761998626024,0.8973924526287363,0.8454681325475033,0.9560690477038741,Nc1ccc2c(cccc2S(O)(=O)=O)c1S(O)(=O)=O,0
+2447,0.5286330302095479,0.05029404326476172,0.7679607448629481,0.38947808997102684,0.7217549317837708,NCCc1ccccc1,0
+200,0.3841461361727858,0.9994799970433528,0.8349683019303228,0.8442393747931767,0.9501987521351664,CC(=C)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
+1971,0.381908070093381,0.2251197423370962,0.836884987423451,0.3148217272034979,0.7637450629359069,Cc1cc(Br)c(Br)c(c1)OCC1CO1,0
+2733,0.3854915739197069,0.2077198683007453,0.7765192733640787,0.8451372174865748,0.9546841810561737,O=S1(=O)CCCO1,1
+34,0.051572032847369886,0.05174272949165509,0.7899555911207397,0.1289466216169778,0.7224254997646444,C(Cc1ccccc1)c1ccccc1,1
+650,0.3832921016651212,0.03476233370477794,0.7412843120626682,0.8442386352650089,0.7200941420458963,CC(CC(=O)CC)CC,1
+1111,0.38423620478928244,0.041177704870047016,0.712286280751587,0.8442425741833985,0.7179576072594213,CCCCCCCC/C=C\CCCCCCCC(O)=O,1
+1122,0.03216554553525519,0.03227200925951107,0.6857759541504093,0.08980738048467182,0.5183852403499001,CCCCCCCCCC,1
+559,0.3832921892455823,0.03555678907142551,0.7508222412764074,0.8442386675932654,0.7208178128424712,CC(C)CC(=O)CC(C)C,1
+2751,0.3872308296385909,0.05879630182582163,0.8745456238763893,0.8447361701930589,0.7777104040700376,O=c1oc(=O)c2cc3c(cc12)c(=O)oc3=O,1
+2408,0.5316591723789763,0.016491574300894207,0.6189721174939861,0.5421726146570309,0.7170600778181059,NC(N)=N,0
+491,0.0541714327164029,0.05435073303229515,0.8958224342614682,0.12251812865939346,0.9732239228693513,CC(C)(c1ccc(cc1)C(C)C)C(C)(C)c1ccc(cc1)C(C)C,0
+1344,0.5289293031993889,0.2078740205056277,0.8315304356468198,0.8451374056122531,0.9558349561172974,CCCCNS(=O)(=O)c1ccccc1,0
+764,0.046949977192515924,0.04710537544062798,0.8658743975839517,0.24226858101604978,0.952084068698835,CC1(C)C2CC(CC2)C1=C,0
+2404,0.5286342142425542,0.20063845658810497,0.7336251309521543,0.8442421701550993,0.73773781302796,NC(CS)C(O)=O,1
+296,0.3848318648727531,0.03811554907354214,0.763249998951974,0.8444034726675551,0.7209180833460556,CC(=O)OC(C=C)OC(C)=O,1
+210,0.05172157605727401,0.051892767669909357,0.7840535964297177,0.24229959800933878,0.740838699690153,CC(=C)c1ccccc1,0
+1975,0.56078367453037,0.20809320253628927,0.8588594312525958,0.8451394020456504,0.9544750114744341,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CCC)CCC)c(c1)C#N,0
+2694,0.38328671372809486,0.09340741931333768,0.7412843120626684,0.8443209938454319,0.9495170672233636,O=CC(Cl)(Cl)Cl,0
+2788,0.38458083603610627,0.03338601768342636,0.714727437312051,0.8444081482275314,0.7183288873390069,OC(=O)CCCCCCCCCCCC(O)=O,1
+2797,0.3842345027659735,0.08636358954785917,0.6603220506568478,0.8442420941719964,0.7179396955436564,OC(=O)CCl,1
+2868,0.38111397259769264,0.05129775071481041,0.769883421482443,0.691980455486256,0.7218236128396927,OC/C=C/c1ccccc1,1
+923,0.38329290850762243,0.030581748541793796,0.6603220506568478,0.8442386907094854,0.7179396955436558,CCC(C)=O,1
+3163,0.553737770331284,0.05673789123519879,0.878558039091636,0.26304283798120465,0.7643182993128977,c1cc(ccc1-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1)-c1[n]c(c([n][n]1)-c1ccccc1)-c1ccccc1,0
+229,0.384324076097196,0.08654167134391316,0.777383213021116,0.8444033607764949,0.7468225394707215,CC(=O)C(Cl)C(=O)OCC,1
+1080,0.384255818538346,0.03446959768361346,0.7341756222091252,0.8442427372029384,0.7180078136374803,CCCCCCC(O)CCCCCCCCCCC(O)=O,1
+3028,0.3811211154787455,0.08772525399500086,0.8025770095358823,0.6919972413316919,0.7510724973590696,Oc1ccc(Cl)cc1Cl,0
+2040,0.5378161384855735,0.05093917829598038,0.8237376475388082,0.9946942183970005,0.7575466554354704,Cc1cc(c(O)cc1)[N+]([O-])=O,0
+902,0.38328618444907736,0.021746326962605422,0.5053886176234343,0.844321132297321,0.4853637691151766,CC=O,1
+1302,0.5290277661332721,0.05243971631033434,0.8373016959881362,0.16557945121703102,0.7530234816484013,CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC,0
+2472,0.5290937794588659,0.22498571811807316,0.8368643019344036,0.6919665408702373,0.7637548131524268,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0
+1394,0.5483631063310956,0.025855282291325277,0.7336251309521544,0.844653202888523,0.7161276234807809,CCCN(CCC)N=O,0
+97,0.3842350870194249,0.051912084022858684,0.8043809153280221,0.844242352959762,0.7491730755718542,C=C(C(O)=O)c1ccccc1,1
+2336,0.5607859461520461,0.052057303131890165,0.8262688185629194,0.9946950233037541,0.7415279480543111,N#CCCN(CCOC(=O)Nc1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
+350,0.38435223255637796,0.048899451168858854,0.9500299251543932,0.8444043196511684,0.9529020901852853,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(C3C(O)C=C2C1)C1CC1C4=O,0
+1090,0.3842541012970013,0.03290178104659508,0.7342526567005245,0.8442392958919733,0.7188370169265078,CCCCCCCC(=O)OCCCCCCCC,1
+1235,0.38111430515748124,0.03330728474220729,0.7009941500159824,0.6919805477220281,0.5209716512859377,CCCCCCCCCCCCCCO,1
+2257,0.530253218004463,0.0870270549430261,0.7961350289230122,0.24324469756689213,0.7265115914343145,Clc1cc(CCCc2cccc[n]2)ccc1,0
+2672,0.3834880752665195,0.08703573798023112,0.8961979226265192,0.844403199903162,0.7702255049534974,O=C1c2cc(Cl)ccc2C(=O)c2ccccc12,0
+2459,0.5679955479851846,0.014856893640069369,0.7103878615003509,0.38954586000706515,0.7209332760645926,Nc1[nH][n][n][n]1,0
+1745,0.3834963926393731,0.007886210048536735,0.7147274373120512,0.3166645916390157,0.7160665425375292,COC(OC)OC,1
+1165,0.3842555763535045,0.034098416948628085,0.7431658821906766,0.8442393913214974,0.7199425811700185,CCCCCCCCCCCCCCCC(=O)OC(C)C,1
+695,0.2791019230569578,0.09344765212603157,0.7147274373120511,0.08850947691172492,0.9492832493463869,CC(Cl)(Cl)Cl,0
+788,0.5295179883187671,0.036545711747393794,0.8857205127861011,0.6921328731469188,0.9534648988453143,CC1(C)CC(O)CC(C)(C)N1CCO,0
+2,0.09317564338699658,0.22476422554885717,0.7679607448629481,0.12861398144059097,0.7218221504108788,Br/C=C\c1ccccc1,0
+2250,0.2774603234186346,0.09070892571816414,0.845119086798481,0.10452762607298452,0.7739604517995624,Clc1c(Cl)c(Cl)cc(Cl)c1Cl,0
+1348,0.3846163726421663,0.0315763605956752,0.7434669930041184,0.8444036493160796,0.7192405992736327,CCCCOC(=O)CCCCC(=O)OCCCC,1
+1460,0.5611232876786478,0.05776009961322337,0.8658950298475004,0.2690255626761593,0.7715945196682695,CCNc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
+1339,0.5295236004093469,0.030075646062046935,0.7754777576678527,0.8442387332643229,0.7385563594867252,CCCCN1CCCC1=O,1
+2518,0.5316369473778453,0.051473489770267944,0.827666381975847,0.8442406154163273,0.7555218665913158,Nc1cc2[nH]c(=O)[nH]c2cc1,0
+1949,0.5290275078935411,0.08705675853921685,0.8448901333178057,0.8442425796876929,0.7636327961241535,Cc1c(Cl)cccc1Nc1ccccc1C(O)=O,0
+2161,0.3811205796373889,0.05176792921806833,0.8090074830168518,0.6919971970291445,0.7630870132144988,Cc1cccc(C)c1O,0
+1764,0.3817996161713446,0.08626174285379057,0.5782266431315041,0.31500436846706514,0.4990038092811717,COCCl,1
+2938,0.3833848761642171,0.04278628594985395,0.7319513482760182,0.6919803308809357,0.7217676972966816,OCc1ccco1,1
+556,0.5295171223225119,0.031085027370388263,0.802472479190379,0.6919804396054057,0.7455495290634435,CC(C)C1OCCN1CCO,1
+1655,0.5292262213943437,0.006575148504946615,0.5053886176234343,0.16836452257905413,0.47833658529937917,CNC,1
+77,0.02721241964493859,0.20166802418126606,0.6464770402217779,0.035798170831554704,0.5204902199462285,C1CCCS1,0
+2566,0.5307113503906051,0.044447392263916696,0.7508222412764073,0.3895433611241512,0.7209092310151618,Nc1cccc[n]1,0
+293,0.5607851587091561,0.05271839923913685,0.8634309883015442,0.994695394618172,0.7555507362029739,CC(=O)OC(C)N(C(C)OC(C)=O)c1cc(NC(=O)c2ccccc2)c(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
+83,0.529232617180309,0.02122176549333904,0.7147274373120511,0.1651279226018488,0.5207265915265855,C1CNCCN1,0
+2002,0.2765391706684408,0.08704811988871386,0.8025770095358823,0.11867734192403026,0.7510724973590708,Cc1cc(Cl)c(C)cc1,0
+181,0.9966939367177385,0.042678160440942914,0.9371929763187897,0.9969032055969043,0.9908119303811039,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+155,0.3855056373466139,0.2079038693891404,0.8288613704622384,0.8451420770485951,0.9556166756541981,C=Cc1ccc(cc1)S(O)(=O)=O,0
+2339,0.5607999513885074,0.2049244996605304,0.8282799003816407,0.994694730042194,0.7421334569244066,N#CCCN(CCc1ccccc1)c1ccc(cc1)/N=N/c1[n]cc([s]1)[N+]([O-])=O,0
+2549,0.5287618380342987,0.20804622709669052,0.826037796866572,0.8451380979186998,0.9556164404839569,Nc1ccc(cc1)S(N)(=O)=O,0
+1761,0.3822250759197434,0.019881806402043067,0.6903736904571112,0.6919804957555588,0.5190842506542316,COCCOCCOCCO,1
+2109,0.3811203842270645,0.050594921049543384,0.7755101766658687,0.6919972730008804,0.7226892769871818,Cc1ccc(O)cc1,1
+657,0.5607779839754321,0.03887268859587811,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
+1110,0.38462594632615055,0.04307559774117509,0.7452954130184741,0.8444054287571354,0.7192691459086152,CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC,1
+2280,0.5340506147456177,0.7337070835692387,0.8898584862029171,0.24709027278270365,0.7899049898036883,Clc1cccc2c1c1:[n]:c3:[n]:c(:[n]:c4c5ccccc5c5:[n]:c6:[n]:c(:[n]:c2[n]1[Cu][n]54)-c1ccccc1-6)-c1ccccc1-3,0
+160,0.27653916821585156,0.0870457593158332,0.7939132672310636,0.24378853543182952,0.7509889746098786,C=Cc1ccccc1Cl,0
+2449,0.528632997828705,0.05016679853477879,0.7632499989519741,0.3894782209873684,0.7217441517833104,NCc1ccccc1,1
+5,0.38190804571698855,0.2263041624774343,0.8264671716892164,0.31482183962438415,0.7569500542325657,BrC(Br)c1ccccc1OCC1CO1,0
+384,0.38111881468403874,0.031951059593675224,0.7147274373120511,0.6919597337237873,0.9492832493463869,CC(C)(C)O,0
+1625,0.9960603500773555,0.20786047677286074,0.9299669420908442,0.9963078619631405,0.9896407191373453,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+1636,0.5329882063598852,0.04384960332223281,0.8738543785691496,0.8444057278703754,0.7842800339678712,CN1C(=O)c2[nH]c[n]c2N(C)C1=O,1
+193,0.3846676100867823,0.04323390754331674,0.7528664876490262,0.8444037370481425,0.740126160106181,CC(=C)C(=O)OCCOCCOC(=O)C(C)=C,1
+1505,0.38172860571316036,0.025655900064923187,0.6903736904571111,0.6919662011765949,0.714292585949547,CCOCC(C)O,1
+1662,0.9953158438377838,0.08706615254034011,0.8538663954985556,0.9956030013426389,0.9507449766347049,CNC(=O)c1cc(cc[n]1)Oc1cc(F)c(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
+2309,0.9952317840205671,0.08701803345354531,0.8282572998970177,0.995518510449753,0.9507073899850109,FC(F)(F)c1cccc(Cl)c1,0
+904,0.02517185174771308,0.02525516726557353,0.5053886176234343,0.09278595371618206,0.47833658529937917,CCC,1
+2462,0.5534616404964043,0.2006631919654992,0.7345469045525291,0.3895454887249592,0.7265345998285999,Nc1[nH]c(S)[n][n]1,0
+522,0.38111361683761746,0.043376486035602124,0.6797461866305621,0.6919802787923739,0.7210111360866265,CC(C)=CCO,1
+454,0.3976001528259472,0.03706145979710751,0.8204541710391926,0.8444044907560475,0.9501282324486303,CC(C)(CCC(C)(C)OOC(=O)C(CCCC)CC)OOC(=O)C(CCCC)CC,0
+908,0.5290344030510208,0.08849946784002438,0.815964383101085,0.8442389203494152,0.7511089291923394,CCC(=O)Nc1cc(Cl)c(Cl)cc1,0
+2670,0.5297500864438276,0.22640714290611402,0.8976697323233763,0.8447336849582379,0.7879732139636301,O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1CCN1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O,0
+1893,0.04914662944880699,0.2019616771866048,0.7632499989519741,0.12803553377028784,0.7217441517833104,CSc1ccccc1,0
+2789,0.3845811554973748,0.03360568222396576,0.7147274373120511,0.8444082108536288,0.7183297885609488,OC(=O)CCCCCCCCCCCCC(O)=O,1
+520,0.3811186813008116,0.044254945798453516,0.7773832130211161,0.6919598467173814,0.9497453036690995,CC(C)=CCCC(C)(O)C=C,1
+450,0.3813013761934938,0.05303893996689135,0.8800759090207272,0.6921578627592148,0.9513370359516861,CC(C)(CC)c1cc(O)c(cc1O)C(C)(C)CC,0
+184,0.3842553646737237,0.042762931512050406,0.7481605577870986,0.8442395313581905,0.7394873422531701,CC(=C)C(=O)OCCCCCCCCCCCCCCCCCC,1
+2405,0.5288089396816931,0.21647675287662876,0.7593245680455123,0.8444080345755272,0.7383667753157334,NC(CSSCC(N)C(O)=O)C(O)=O,1
+806,0.38310688014219174,0.08738165424565114,0.9067718865829989,0.6921427574039793,0.9522883533585615,CC1(OC(OC2COC(OC12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(O)CO,0
+2505,0.528810232843953,0.04986848151912415,0.7773832130211159,0.3897104153803095,0.7259847540257781,Nc1cc(N)ccc1,0
+1300,0.5290277336797766,0.052339073772410816,0.8199974186808019,0.16568326034971917,0.7257014904530126,CCCCCCCCc1ccc(cc1)Nc1ccc(CCCCCCCC)cc1,0
+798,0.38166170480168704,0.03864431976454502,0.8924129812289366,0.31439606448436797,0.9519819132100404,CC1(C)OC2(C)CCC1CC2,1
+2033,0.5286363223018924,0.20790412958338833,0.846087904896851,0.8451420968560155,0.9556463098701906,Cc1cc(c(N)cc1)S(O)(=O)=O,0
+2527,0.5288103933820123,0.08738810673252595,0.8321462412399655,0.3897074263355914,0.7519297621658997,Nc1ccc(Cc2cc(Cl)c(N)cc2)cc1Cl,0
+373,0.38331104648211944,0.3220002417131637,0.8229284651304063,0.8439888285334882,0.9523216882377946,CC(C)(C)CC(C)CP(O)(=O)CC(C)CC(C)(C)C,0
+237,0.38360340433416784,0.029438967647700987,0.6603220506568478,0.8444728308644613,0.7179770665414216,CC(=O)C=O,1
+3027,0.3813017376083674,0.08737058787919433,0.8396258114394419,0.6921577613068693,0.7531915794448137,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0
+2348,0.5327340385726225,0.2006998920251155,0.5053886176234343,0.6957016723871731,0.4960375935906971,N#CS,1
+3093,0.056793616143718584,0.2006829685275493,0.8338166908639875,0.1269394482457181,0.7542747028493066,Sc1cc2ccccc2cc1,0
+1336,0.5607837771120763,0.2247744303731285,0.8556906695841721,0.9946949529423723,0.764475026843592,CCCCN(CCOC(C)=O)c1cc(C)c(cc1)/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O,0
+206,0.3822170480163507,0.6260935727789247,0.8342349459491164,0.31569021317783064,0.9502129219606543,CC(=C)O[Si](C=C)(OC(C)=C)OC(C)=C,1
+60,0.04714246165849523,0.04729849700486877,0.8419330314462867,0.11869021625192425,0.751198702577447,C1C=CC2C3CC(C=C3)C21,0
+2823,0.38519116507302753,0.052625378516298726,0.8538532007883312,0.8445701483654746,0.7625753817164288,OC(=O)c1cc2c(cc1)C(=O)OC2=O,1
+599,0.3816578900143397,0.03495292020958335,0.6903736904571112,0.3148650975560894,0.7142926738906777,CC(C)COC=C,0
+1738,0.38428223323572164,0.032690112814165284,0.7773832130211161,0.8442392836400852,0.9497382159280963,COC(C)(C)CCOC(C)=O,1
+981,0.5288250341835314,0.03567869640476562,0.8090074830168521,0.8444045201860828,0.9499670111319518,CCCC(C)(COC(N)=O)COC(N)=O,0
+2870,0.3871294711136004,0.03802713542725061,0.8951172254077263,0.6947139719691254,0.7605762601157418,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC(OC2CO)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
+2619,0.5297377608301432,0.05301864555634872,0.8523145928879153,0.8447333507316475,0.7559524782156288,O=C1C=CC(=O)N1c1ccc(Cc2ccc(cc2)N2C(=O)C=CC2=O)cc1,0
+937,0.5381006142902716,0.051573464321770346,0.8636193813395445,0.9948530835002651,0.7688633944829968,CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
+1023,0.3842534593172977,0.03359859659913983,0.7571141922497943,0.844239174050099,0.7189610947962035,CCCCC(COC(=O)CCC)CC,1
+342,0.5607774524434301,0.03718417588664524,0.8029889869287162,0.6958804520541026,0.950207831728835,CC(C)(C#N)/N=N/C(C)(C)C#N,0
+2681,0.3834874246920128,0.05497860551197742,0.8930139718165905,0.8444031438233486,0.7700956098316591,O=C1c2ccccc2C(=O)c2ccccc12,0
+266,0.5297478375201914,0.02700740795835438,0.8062803587696256,0.8447319392703325,0.7479202224529422,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,1
+1184,0.5327354770898949,0.035220153938598675,0.7067445223630443,0.6957019998073765,0.5229827457665644,CCCCCCCCCCCCCCCCCCC#N,1
+738,0.38427667390276854,0.08887974891928413,0.8372519250278603,0.844242429612301,0.7557749676905519,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,0
+803,0.3817132115244677,0.08637304035169435,0.7683496833734405,0.3145369284835797,0.950075510894081,CC1(CCl)CO1,0
+1378,0.3845010699560918,0.9996646060023875,0.8466214432010715,0.8444051470821488,0.9505530789933383,CCCC[Sn](CCCC)(CCCC)OC(=O)CC(CCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC,0
+426,0.3848102945876106,0.058481810938225576,0.897582060298511,0.8444074993409671,0.953531084241685,CC(C)(C)c1cc(ccc1O)C(C)(CC(=O)OCCOC(=O)CC(C)(c1cc(c(O)cc1)C(C)(C)C)c1cc(c(O)cc1)C(C)(C)C)c1cc(c(O)cc1)C(C)(C)C,0
+1594,0.5298080691037885,0.02557781469221615,0.7059279565365547,0.38947819955398433,0.714294311308621,CN(C)CCCNCCCN,1
+439,0.381908071288128,0.05125659884019307,0.8324193120508102,0.3148233478624233,0.9507080205861415,CC(C)(C)c1ccc(cc1)OCC1CO1,0
+2450,0.5463655836779844,0.031136297316909645,0.7314184218492356,0.8444030307458545,0.7192206663385722,NNC(=O)CCCCC(=O)NN,0
+2599,0.3847220508589344,0.05149998913994519,0.8284773421150425,0.8444039238364802,0.7426084499855261,O=C(OCC1CO1)c1ccc(cc1)C(=O)OCC1CO1,1
+362,0.5295211569496874,0.05752736966399813,0.892251689922603,0.12915945711058383,0.9518543726441819,CC(C)(C)CC(C)(C)N(c1cccc2ccccc21)c1ccccc1,0
+397,0.3977683660258604,0.03428231033694873,0.845119086798481,0.32949914011429626,0.9505865839247306,CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C,0
+2886,0.38440805650360366,0.03291487950047556,0.823673143698024,0.8442432534143738,0.7542431067341137,OCC(O)C(O)C(O)C(O)C(O)C(O)=O,1
+1585,0.5297186667755764,0.21648180566367253,0.7637909887240835,0.11055461983071899,0.7363411103529441,CN(C)C1CSSC1,0
+679,0.38111398680340924,0.04393395456238497,0.731813109192967,0.6919804160945291,0.721043893449409,CC(CCO)CCC=C(C)C,1
+892,0.3833622513227102,0.02209612734916272,0.799089567606983,0.3161570344487299,0.7201920762008726,CC1OC(C)OC(C)O1,0
+1788,0.5328088426434658,0.06356934769564421,0.9168616871434059,0.3153568277142965,0.7862741492316534,COc1[n]c([n]c([n]1)OC)-c1ccc2ccc3cccc4ccc1c2c34,0
+2544,0.5290962414774567,0.050956290234105195,0.8073597440807183,0.3895388765499598,0.724890811886747,Nc1ccc(cc1)Nc1ccccc1,0
+1429,0.5607825764301015,0.22498852594348517,0.8484235089569611,0.9946946375227681,0.7641827001598622,CCN(CCC#N)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
+3059,0.3835171274399931,0.05511530979210405,0.8999661188666285,0.8444034808019854,0.7745844094636185,Oc1cccc2c1C(=O)c1ccccc1C2=O,0
+2615,0.5305307139413951,0.22518047444799494,0.874056006702784,0.8444036074953443,0.7712054279749128,O=C1C(Nc2c1cc(Br)cc2Br)C1=Nc2c(Cl)cc(Br)cc2C1=O,0
+3185,0.5290267694932571,0.050725315249838365,0.7990895676069831,0.16568586033173396,0.7242615754505202,c1ccccc1Nc1ccccc1,0
+2269,0.27671656986910076,0.08716317800186058,0.7840535964297174,0.12146519482789278,0.7231588383561472,Clc1ccc(CCl)cc1,0
+443,0.3811206914668168,0.05130616856617232,0.8368910089651846,0.6919973335158239,0.9507378398978245,CC(C)(C)c1ccccc1O,0
+727,0.5348326402220973,0.20882592702308367,0.8720510723101522,0.846140024249644,0.9568680390179054,CC(O)CN(CC(C)O)c1[n]c(Nc2ccc(cc2)S(O)(=O)=O)[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccc(cc3)S(O)(=O)=O)[n]c([n]2)N(CC(C)O)CC(C)O)S(O)(=O)=O)[n]1,0
+2767,0.3849855173887953,0.03468559614614497,0.8315304356468202,0.8445741003571752,0.9511531426420621,OC(=O)C(O)(CC(O)=O)CC(O)=O,1
+656,0.5607779839754321,0.03887268859587811,0.8304009472678467,0.695880958586096,0.9504512283833308,CC(CC(C)C)(C#N)/N=N/C(C)(CC(C)C)C#N,0
+2994,0.38130045196532336,0.05254674860855296,0.821683470775684,0.692157667491139,0.7511135993179076,Oc1cc(Cc2ccccc2O)ccc1,0
+2311,0.9952317841862133,0.08703981677708067,0.8368910089651846,0.9955185102279009,0.9507378398978245,FC(F)(F)c1ccccc1Cl,0
+2014,0.5286356805403174,0.05179082403165852,0.799089567606983,0.3895383068247159,0.7306881852934718,Cc1cc(N)cc(C)c1,0
+1309,0.3846177157072974,0.03259991846814031,0.7447586028099558,0.8444038978349078,0.7192444888400579,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,1
+1019,0.38461920707331165,0.04100895015168282,0.7706526019413884,0.8444041644615219,0.7200296754982045,CCCCC(COC(=O)/C=C/C(=O)OCC(CCCC)CC)CC,1
+395,0.39744859544924394,0.05210461487278256,0.8607792567182962,0.32918849701472197,0.9516009305906244,CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C,0
+1927,0.5308426721646011,0.042491941466783645,0.7103878615003509,0.13304308970797593,0.7209332760645926,C[n]1cccc1,1
+1388,0.385507104860225,0.20790572145006675,0.8627428889600463,0.8451424441851578,0.9556192578248653,CCCCc1cc2cc(ccc2cc1)S(O)(=O)=O,0
+1742,0.3842819148943031,0.028224943922480428,0.7259637078370496,0.8442392499122868,0.7180062451196344,COC(C)CCOC(C)=O,1
+175,0.3842527978807211,0.04255529068585684,0.7412843120626682,0.8442390347548252,0.739475837399788,CC(=C)C(=O)OCC,1
+1732,0.38436005967227693,0.05338073182185249,0.8518092266203509,0.8444035284429929,0.7633371045518497,COC(=O)c1ccccc1C(=O)c1ccccc1,0
+2533,0.5286358431089049,0.0877279519370936,0.8025770095358823,0.3895376147633888,0.7510724973590696,Nc1ccc(Cl)cc1Cl,0
+1605,0.9942770447110156,0.20765202476166178,0.8660966037828055,0.9946737882501369,0.9569491702372378,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,0
+2353,0.9944443872253386,0.05129160024597018,0.8177359608420409,0.9948486780122305,0.7634437551945222,N#Cc1c(F)cccc1F,0
+948,0.38129420618268206,0.0337752956348612,0.7679607448629477,0.6921327168118165,0.7367217771327529,CCC(CO)C(O)CCC,1
+152,0.2765227153722849,0.08640379801657128,0.7913175377868521,0.24378907075824366,0.7235537151583595,C=Cc1ccc(CCl)cc1,0
+425,0.3811210292050906,0.05280260648086277,0.8636087641865756,0.6919974916632625,0.9511036237269215,CC(C)(C)c1cc(ccc1O)C(C)(C)C,0
+250,0.3843240357731754,0.0314450077115242,0.7577044354134187,0.8444034594281491,0.7216556247749158,CC(=O)CC(=O)OC(C)CC,1
+1664,0.995234150707113,0.08706561997215839,0.8527334276574593,0.9955211248841482,0.9507445195857511,CNC(=O)c1cc(cc[n]1)Oc1ccc(cc1)NC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,0
+2031,0.38224457596230765,0.05107594285866729,0.8427688819076388,0.3155674084219092,0.7642224861426353,Cc1cc(OC)c(OC)c(c1)OC,1
+585,0.38111356641451355,0.031866716363572634,0.6797461866305621,0.691980217451004,0.7142917987575843,CC(C)CCO,1
+1574,0.5301426735718904,0.08702517332478799,0.8208899257802681,0.8442392559510261,0.7381245443706637,CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(Cl)cc1,0
+2571,0.5288356940895533,0.04988653651090219,0.7838869961866185,0.3897552988389831,0.7506133532833198,Nc1ccccc1N,0
+124,0.3811136536296318,0.03887561236451731,0.6603220506568479,0.6919802729682804,0.5153817675326973,C=CCCCCO,1
+2949,0.9973442045235759,0.20788582705234981,0.9541951625209281,0.9975165280862781,0.9939181604740099,OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+448,0.3843246634007409,0.050462481384567714,0.8301678230105198,0.8444034604071393,0.9497507595591026,CC(C)(CC(=O)C1CC1)OC(=O)Cc1ccccc1,0
+337,0.381659840879911,0.2256026301922469,0.8396545029317034,0.3146306934950406,0.9497400886028899,CC(Br)(COc1c(Br)cc(Br)cc1Br)CBr,0
+1543,0.5321211810810231,0.03241934968051252,0.7495007734254202,0.12768816003991504,0.7269557883533836,CC[n]1c[n+](C)cc1,0
+2526,0.528809951309714,0.05212157850871396,0.8045037118392295,0.38970816727571367,0.7241674786567605,Nc1ccc(CCc2ccc(N)cc2)cc1,0
+2669,0.38349046453347846,0.2021989850097678,0.8791396621610292,0.8444035975597808,0.7792035161227515,O=C1c2c(S/C/1=C1\Sc3c(c(Cl)ccc3Cl)C\1=O)c(Cl)ccc2Cl,0
+1149,0.3842352388610486,0.03300765821798757,0.7095162695810338,0.8442423785760724,0.717954766202721,CCCCCCCCCCCC(O)=O,1
+2750,0.5302828301014966,0.05330212000510631,0.8504827404970791,0.8444069607411335,0.7667615718600019,O=c1oc(=O)[nH]c2ccccc12,1
+1890,0.5290371803801501,0.2019637651299851,0.8052818987941993,0.8444039351298629,0.7273506861835047,CSc1cc(ccc1)NC(=O)OCCOC(=O)C=C,0
+2752,0.5304641941370001,0.055768251520328105,0.8747513964344813,0.8444065122120046,0.7682090400457458,O=c1oc([n]c2ccccc12)-c1ccc(cc1)-c1[n]c2ccccc2c(=O)o1,0
+1898,0.5303108492446453,0.026262293712797424,0.7893598443831064,0.31456190537958195,0.9495159631441404,C[N+](C)(C)CC1CO1,1
+976,0.38328511697814394,0.026094064083157897,0.5782266431315041,0.8443209611859914,0.5025861449550919,CCC=O,1
+936,0.5631412651378258,0.20790708565860216,0.883088597925224,0.8451431630331419,0.9556223823298549,CCC(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)S(O)(=O)=O,0
+1600,0.5301082899390259,0.05240998380195411,0.8511299103977037,0.6919975989895646,0.7640222728406139,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0
+1116,0.532734852597442,0.03389314700204088,0.6857759541504093,0.6957015851225462,0.5196025679431817,CCCCCCCCC#N,1
+2737,0.5316139838026226,0.05113453903394993,0.8142774841480539,0.8442405605321288,0.755142202292538,O=c1[nH]c2ccccc2[nH]1,0
+24,0.09360912043486302,0.22496793189038922,0.827749237403418,0.12327027687617073,0.7426186356494728,Brc1ccc(cc1)-c1ccc(Br)cc1,0
+668,0.38328564621756467,0.03769294148562363,0.7773832130211163,0.8443211535038908,0.9495161363773594,CC(CC=O)CC(C)(C)C,0
+2177,0.05166516860831516,0.05183617351971792,0.8102092561173379,0.12563075554312605,0.7566748957871596,Cc1ccccc1C(C)C,0
+1414,0.5295158599606244,0.028600420121236703,0.7773832130211161,0.09772661585352996,0.7451197899999267,CCN(C(C)C)C(C)C,0
+447,0.053046014709192235,0.05322159003953314,0.8454967607401268,0.24228161669261297,0.9509379973242055,CC(C)(CC(=C)c1ccccc1)c1ccccc1,0
+1590,0.5298362241022265,0.027704609729169716,0.7726936530580106,0.6921257945891881,0.7190621216405245,CN(C)CCCN(CC(C)O)CC(C)O,0
+3126,0.53783320508516,0.05136351652362031,0.8340546247568094,0.9946942020707812,0.7546982619565413,[O-][N+](=O)c1cc2[nH]c[n]c2cc1,0
+1754,0.3842751549617973,0.022108639591588153,0.6797461866305622,0.8442421500565707,0.7179508187642851,COCC(O)=O,1
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+2007,0.5286357602229614,0.087019119231108,0.8025770095358827,0.3895376535298136,0.7510724973590714,Cc1cc(Cl)ccc1N,0
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+1368,0.3848499429731196,0.3213895897054871,0.8059427545459558,0.8439870562502447,0.9524445373511458,CCCCOP(=O)(OCCCC)OCCCC,1
+1518,0.5302615639504618,0.3278398102754299,0.8496181980578459,0.31560270106261634,0.952450693414796,CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC,0
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+2059,0.5309895135121465,0.05959617815695012,0.9198696757972836,0.6921420688159551,0.7839918710259696,Cc1cc(ccc1)Nc1cc2c([n]c3ccc(cc3[n+]2-c2ccccc2)N(CCO)CCO)c2ccccc21,0
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+3138,0.5378167077311375,0.2079037855943997,0.8342349459491164,0.9946945532424607,0.9556171064459199,[O-][N+](=O)c1ccc(cc1)S(O)(=O)=O,0
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+737,0.3811164043072002,0.05038281340156958,0.7840535964297177,0.6919662938685007,0.7392793567882662,CC(O)c1ccccc1,1
+2705,0.9947551601551674,0.05083391806176607,0.8487007407615955,0.9950968556423005,0.9497524161149117,O=Cc1cccc2OC(F)(F)Oc21,0
+2159,0.5286357167692728,0.05187670332897626,0.8090074830168518,0.38953702494313247,0.7630870132144988,Cc1cccc(C)c1N,0
+215,0.5611367083635423,0.08821798625438532,0.8574007463554333,0.8447372784444065,0.7594339836093579,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1cc(OC)c(Cl)cc1OC)C(C)=O)C(=O)Nc1cc(OC)c(Cl)cc1OC,0
+853,0.38425382842408107,0.05035569949626084,0.865160915589803,0.8442392191697765,0.9510065009972004,CC1C=CCC(C)(C)C=1C(=O)OCC,0
+2203,0.279830866527504,0.09553795299384443,0.8229284651304061,0.01665852689363262,0.97193561082925,ClC(Cl)(Cl)C(Cl)(Cl)Cl,0
+1879,0.38610186137239877,0.20824871183476112,0.7942887324261158,0.845462186040022,0.9548174132132422,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0
+2841,0.3845818378866457,0.05505010334380511,0.8633478101347586,0.8444083410238721,0.7676368725555353,OC(=O)c1ccccc1-c1ccccc1C(O)=O,1
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+14,0.09799301381891379,0.2268100143271639,0.9049509015820907,0.08737161734717239,0.7885825939652483,Brc1c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
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+2265,0.5295979700514479,0.08701805280382369,0.8237713114370601,0.1646398014410063,0.7406876072371708,Clc1cc(ccc1)N1CCNCC1,0
+140,0.2765362040929631,0.08686872160306353,0.5053886176234343,0.24378265742878932,0.4853637691151768,C=CCl,0
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+1938,0.5607854798706917,0.08704685654235794,0.8807325081082794,0.994695231157082,0.7831864684188691,Cc1c(C#N)c(=O)[n](CCCC)c(O)c1/N=N/c1ccc(cc1[N+]([O-])=O)C(=O)c1ccc(Cl)cc1,0
+1086,0.529524342976794,0.03199728473536895,0.7798813458326883,0.844239196739212,0.7385436882083861,CCCCCCCC(=O)N(CCO)CCO,1
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+1723,0.9952321154626471,0.051387044966942796,0.8399056611119701,0.9955192069235417,0.9507082600307575,COC(=O)c1cc(ccc1)C(F)(F)F,0
+2378,0.5316815877942478,0.030539652789749405,0.7496570458999753,0.8442424205177594,0.737756513339724,NC(=N)NCCCC(N)C(O)=O,1
+1361,0.3819650190643178,0.027492021621828844,0.6903736904571112,0.6919804644200818,0.5190842506542316,CCCCOCCOCCO,1
+1711,0.3842920934005889,0.08636385082922926,0.6903736904571112,0.8442389218985231,0.7188092920536299,COC(=O)CCl,1
+2792,0.3845824363087984,0.034407363417871595,0.714727437312051,0.8444084615949794,0.7183334152038214,OC(=O)CCCCCCCCCCCCCCCCC(O)=O,1
+2206,0.2803529831933691,0.09619281154403841,0.7147274373120511,0.013964395627508619,0.9492832493463869,ClC(Cl)(Cl)Cl,0
+1212,0.3811148027697193,0.03453618626310412,0.7074525425520781,0.6919807709309325,0.5228720944780222,CCCCCCCCCCCCCCCCCCCCO,1
+1606,0.5296265089167296,0.3278405418317227,0.8546455049087288,0.8451377160094471,0.9569684728882644,CN(C)S(=O)(=O)c1ccc(cc1)OP(=S)(OC)OC,1
+331,0.38330924421483337,0.050819307975780104,0.7990895676069827,0.8442390317738722,0.7409308013048537,CC(=O)c1ccc(O)cc1,1
+1345,0.3811134820138351,0.02741168402850075,0.6189721174939864,0.6919801771084639,0.5076207192431794,CCCCO,1
+2044,0.5607835671727028,0.20790644782675172,0.8587470286555134,0.8451431591538316,0.9556498984181703,Cc1cc(c(cc1)/N=N/c1c(O)[n]c(N)[n]c1N)S(O)(=O)=O,0
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+1047,0.5327852252957435,0.055220690778773895,0.877382730920927,0.8442395287690441,0.9514211488576724,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1C#N,0
+112,0.3843126530677097,0.038748898595550085,0.7202008440391835,0.8442392785285475,0.7188606319222485,C=CC(=O)OCCOCCOC=C,1
+1052,0.09279294781353165,0.2247389990408712,0.6439471700538358,0.08956786319585278,0.5120321964178712,CCCCCBr,0
+2189,0.38190757893255123,0.05064163056185239,0.8093472588187268,0.31482163423141196,0.7509908620191015,Cc1ccccc1OCC1CO1,0
+1061,0.3811162892746709,0.04410657344978758,0.763249998951974,0.6919662883512921,0.7396954139080734,CCCCCC(O)/C(/C)=C/CC,1
+3060,0.5607753693914899,0.2079081596310578,0.8737313423147772,0.8451438382036778,0.9556528127924514,Oc1cccc2c1ccc(/N=N/c1cc(Cl)cc(c1O)S(O)(=O)=O)c2O,0
+2959,0.5348132370555261,0.20821830402262897,0.8714775625193307,0.8454765925786292,0.9560683106561634,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N(CCO)CCO)Nc1[n]c(Nc2ccccc2)[n]c([n]1)N(CCO)CCO,0
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+1565,0.5298197405888159,0.009653044718899162,0.6189721174939861,0.11491589398925087,0.7133708240361367,CN(C)C,1
+288,0.5290349309169784,0.20790417561264313,0.8315304356468198,0.8451978075911197,0.9556172823257729,CC(=O)Nc1ccc(cc1)S(O)(=O)=O,0
+1985,0.5286357739732339,0.052827706632714966,0.824527572575494,0.38953710120385965,0.7635484990364546,Cc1cc(C)c(N)c(C)c1,0
+207,0.053565761291745284,0.05374305691489928,0.8177359608420413,0.24251076525892648,0.743993899632863,CC(=C)c1cc(ccc1)C(C)=C,0
+1286,0.3811138103108105,0.03138338722973988,0.6797461866305619,0.6919803251362187,0.5174982171112961,CCCCCCCCO,1
+897,0.3827131589947088,0.03248178946092012,0.8515098769413899,0.6922960808065072,0.7527822502433624,CC1OC(OCCCCC)C(O)C(O)C1O,1
+1904,0.9957727216357424,0.02840302270401507,0.8242943309018883,0.9960510867820063,0.9515783168486253,C[N+](C)(CC(O)COCC(F)(F)C(F)F)CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F,0
+1018,0.38111417355788113,0.03435439992824757,0.743986335661048,0.691980467558956,0.7160923110683963,CCCCC(CO)CCCCCC,1
+365,0.5636606386767227,0.05681643834833383,0.8956290141347614,0.6921605062939271,0.9525381257562168,CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)-[n]2[n]c3ccccc3[n]2)C(C)(C)CC(C)(C)C)c(O)c(c1)-[n]1[n]c2ccccc2[n]1,0
+2397,0.5286344941319792,0.05042681627883483,0.8043809153280221,0.8442423192275339,0.747569180907838,NC(C(O)=O)c1ccccc1,1
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+848,0.5315264636895609,0.047174608573076426,0.9085708152489863,0.2468884276241223,0.9548368147224706,CC1C(C)(C)C2C(CCc3c[n]c[n]c32)C1(C)C,0
+1454,0.52902209971746,0.02034538676763481,0.6439471700538358,0.6919802262394332,0.5120321964178712,CCNCCO,1
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+509,0.04763197804954178,0.04778963363076949,0.714727437312051,0.11635719433458294,0.7222062784091617,CC(C)=CC=C(C)C,0
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+1912,0.3816272833501695,0.6273232997952198,0.8315304356468198,0.31499078892168375,0.9512011059352474,C[Si](C)(O[Si](C)(C)O[SiH](C)C)O[SiH](C)C,0
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+1878,0.3848151943856122,0.20966673961159726,0.7147274373120511,0.8451369148829451,0.9542419859520613,CS(=O)(=O)Cl,1
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+119,0.38132818849856953,0.04078697469616244,0.8086157884409674,0.6921334306846003,0.736519608067898,C=CC1CC(O)C(O)CC1,0
+1290,0.3828002412686944,0.032951591907895705,0.8556483015522145,0.6924568039876492,0.7528688779325452,CCCCCCCCOC1OC(CO)C(O)C(O)C1O,1
+1304,0.38462000781558414,0.051757691680890616,0.8402716833899471,0.8444042470958293,0.7617573689107864,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,0
+2853,0.529823200380295,0.05248022782653561,0.864773430458237,0.8445693076475751,0.767050854527472,OC(CN1C(=O)c2ccccc2C1=O)CNc1ccc(cc1)N1CCOCC1=O,0
+1538,0.9952333878638124,0.2050137189693912,0.8844326535533953,0.9955201874456614,0.9507126355704492,CCS(=O)c1c(N)[n]([n]c1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F,0
+2625,0.38498157879458716,0.029861240503911923,0.734546904552529,0.8444035753101005,0.721532682058778,O=C1CCC(=O)O1,1
+2477,0.5381110296278404,0.08703285580192693,0.8506694597302108,0.9948528411386282,0.7667193049410935,Nc1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O,0
+3025,0.3811209144703125,0.0523723268906206,0.8073597440807184,0.6919975261957593,0.7248908118867451,Oc1ccc(Cc2ccccc2)cc1,0
+238,0.5291341707329162,0.031225137339662035,0.7297649316130724,0.8444030962331639,0.7209196796115437,CC(=O)CC(=O)NC,1
+117,0.528644294583644,0.03878924369422665,0.6603220506568478,0.8442393474918306,0.7179770665414215,C=CC(N)=O,1
+1693,0.9965044349110279,0.028607368309765402,0.9015076879124029,0.9967276542613304,0.9815546033368301,COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
+2942,0.529515418048208,0.32186823595928976,0.799089567606983,0.8445127490749145,0.9520015328663775,OP(O)(=O)CN(CC(O)=O)CC(O)=O,0
+2376,0.5317803333854161,0.050828497621459245,0.8427688819076388,0.5421666917785699,0.7548377637995676,NC(=N)N(c1ccccc1)c1ccccc1,0
+3147,0.5378158942838618,0.08702460180971372,0.8102092561173374,0.9946941349594858,0.7571942322242586,[O-][N+](=O)c1ccccc1Cl,0
+1591,0.5302593490596674,0.027011479998711785,0.7632499989519741,0.11183884425813298,0.7164312797129264,CN(C)CCCN(CCCN(C)C)CCCN(C)C,0
+2213,0.27908420260359934,0.09306862573698482,0.6189721174939861,0.014927754262112763,0.7133708240361367,ClC(Cl)Cl,0
+2227,0.27652218506897563,0.2250333548211651,0.6903736904571112,0.02758695342382464,0.7151786055267791,ClCC(Br)CBr,0
+1998,0.3811221176246753,0.20189847049430149,0.8392003236837953,0.6919978948100319,0.7637621559532976,Cc1cc(CSCCCCCCCC)cc(CSCCCCCCCC)c1O,0
+3102,0.5607810487596745,0.22477379559264388,0.852150799841954,0.994694704951379,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Br)c1,0
+1285,0.5290224537575106,0.03271317270412155,0.7038691215554547,0.16463582102710686,0.521665951856624,CCCCCCCCNCCCCCCCC,1
+1333,0.5295159065492578,0.2063507105291426,0.7679607448629481,0.09621843273754618,0.7381251687521735,CCCCN(CCCC)C(S)=S,0
+410,0.38135137853391354,0.051498789260653044,0.8393135162503932,0.6921716344837986,0.9507079210286915,CC(C)(C)c1cc(O)c(O)cc1,0
+2319,0.9946358401897983,0.08628737078155146,0.8849813236706644,0.9946732960736608,0.9505950397298168,F[N+]12CC[N+](CCl)(CC1)CC2,0
+1982,0.052362759555554916,0.05253607340121941,0.8025770095358823,0.1188940512767194,0.7510724973590708,Cc1cc(C)c(C)cc1,0
+2255,0.2771050271699602,0.08833718434985827,0.8570499517406399,0.11889593791008099,0.7641314356626435,Clc1cc(-c2cc(Cl)ccc2Cl)c(Cl)cc1,0
+3175,0.5302544816558172,0.05397858731926913,0.8069492529514048,0.17236591626175465,0.7539294870290607,c1cccc2[nH]ccc21,1
+2326,0.5327352736886479,0.053063131412974474,0.8315304356468202,0.6957019930666242,0.7657021865651666,N#CC(c1ccccc1)=C1CCCCC1,0
+356,0.38428066111135895,0.0865065826640628,0.8315304356468203,0.8442392580981908,0.9506757146891174,CC(C)(C)C1CCC(CC1)OC(=O)Cl,1
+646,0.0519080311246547,0.052079839879036804,0.8300115097161912,0.12549875249212225,0.7608717898917621,CC(C)c1ccccc1C(C)C,0
+1850,0.5378160830004028,0.04969238191053138,0.8043809153280221,0.9946941745079729,0.740937706551815,COc1ccc(cc1)[N+]([O-])=O,0
+2233,0.2767055519111974,0.08662962808706237,0.6439471700538358,0.0367775981747511,0.5120321964178712,ClCCCCCl,0
+1463,0.38111366016620796,0.018841215707999737,0.5053886176234343,0.6919802102428677,0.47833658529937917,CCO,1
+690,0.3846267805557497,0.0515293086299361,0.8086199492896895,0.8444039660456004,0.7420484040631976,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,1
+2588,0.38331348877660876,0.0866523403780689,0.7840535964297177,0.844238764479992,0.7408386996901534,O=C(Cl)c1ccccc1,1
+461,0.5306909295826396,0.03934504284003876,0.7925054820388987,0.844405486382136,0.9500895275156348,CC(C)(COC(=O)CCCCCCCCCCC)/C=N/CCCCCC/N=C/C(C)(C)COC(=O)CCCCCCCCCCC,1
+106,0.5295238223427097,0.038841701382233806,0.7913175377868524,0.8442388388520963,0.7385529386454313,C=CC(=O)N1CCOCC1,0
+1228,0.381114470719798,0.03374628417447678,0.7038691215554547,0.691980622055633,0.521665951856624,CCCCCCCCCCCCCCCCO,1
+2298,0.997237678188958,0.03392144485398435,0.9435999864837377,0.9974069670130583,0.9920596651577037,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+3065,0.5631390021399758,0.05162141060918207,0.8441219740487967,0.6919975925565031,0.7597807136045361,Oc1ccccc1-[n]1[n]c2ccccc2[n]1,0
+1668,0.5291255689785266,0.05065711176016702,0.8119368020023672,0.3150875662512833,0.7403950780908943,CNC(C)c1cc(ccc1)OC,0
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+2282,0.530254771697984,0.08676631081886926,0.7508222412764073,0.24324317424570854,0.7209092310151618,Clc1cccc[n]1,0
+1347,0.384252760268613,0.038708580240385204,0.7147274373120512,0.844239104212525,0.7188586563751435,CCCCOC(=O)C=C,1
+1270,0.3816542759795296,0.033755822820663695,0.7074525425520781,0.3145518374518226,0.5228720944780222,CCCCCCCCCCOCCCCCCCCCC,1
+2416,0.5286337971773674,0.03334487826962662,0.7508222412764073,0.38943361529093423,0.7152030705211436,NC1CCCCC1,1
+335,0.38329345033469275,0.05056453606785122,0.7840535964297177,0.844238863603578,0.740838699690153,CC(=O)c1ccccc1,1
+121,0.529033897349501,0.050529122858889275,0.8068395590613723,0.8444062082889898,0.738519143083472,C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(O)=O,1
+2794,0.3843481272049192,0.3220087984589684,0.8329156898415344,0.8443231627967627,0.9533914953509417,OC(=O)CCP(O)(=O)c1ccccc1,0
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+1445,0.5295140010829336,0.022165104383877976,0.7632499989519741,0.31455056805308856,0.7160908689159464,CCN1CCOCC1,0
+1480,0.5327350797445858,0.03263677707181917,0.7147274373120511,0.8442391516545242,0.7188332008416242,CCOC(=O)CC#N,1
+3169,0.041278282099071584,0.20490618500771285,0.6464770402217779,0.12412664573416596,0.5441273779819337,c1ccc[s]1,0
+1872,0.528647978295278,0.04964244401166151,0.8105158383055385,0.8442402136116092,0.7513546413512961,COc1ccccc1OCC(O)COC(N)=O,0
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+1673,0.5291253520462535,0.03166008791420588,0.8048839017895182,0.6926188378169416,0.7496704648960034,CNCC(O)C(O)C(O)C(O)CO,1
+2645,0.3842551859621124,0.05068353087909677,0.8142774841480539,0.8442390637452406,0.7516294176656818,O=C1Cc2ccccc2O1,1
+2770,0.3846755001609865,0.0305947189346773,0.7913175377868519,0.8444082978530794,0.750518499726843,OC(=O)C(O)C(O)C(O)=O,1
+1815,0.5378160854642289,0.04969572487403523,0.8073232647111367,0.9946941745063447,0.7415336559803042,COc1cc(ccc1)[N+]([O-])=O,0
+2469,0.5307103869405565,0.2049057542446383,0.7103878615003509,0.3895411744640416,0.7209332760645926,Nc1[n]cc[s]1,0
+2839,0.5302532129956239,0.04525508802646361,0.7840535964297177,0.8442422841892239,0.740838699690153,OC(=O)c1cccc[n]1,1
+1529,0.5292096293912159,0.05062633125684651,0.8042303049108132,0.3896249396588032,0.7240416540176807,CCOc1ccc(CC(N)CNCCN)cc1,0
+1643,0.5303070647946639,0.02513104375130526,0.8090074830168518,0.8442387796613122,0.7469031754146457,CN1CCCN(C)C1=O,0
+1847,0.5290273421795906,0.051038410441922644,0.8177359608420406,0.3152851220165004,0.7256705031345897,COc1ccc(cc1)Nc1ccc(cc1)OC,0
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+1268,0.5297182327581478,0.032276245965938255,0.7086128450059055,0.11079537892222205,0.7142951642614725,CCCCCCCCCCN(C)C,1
+1510,0.3819646929206004,0.020063422089537097,0.6797461866305619,0.6919803902411799,0.5174982171112961,CCOCCOCCO,1
+1820,0.5288109301989783,0.054242526268809044,0.8512269632380353,0.3897093737405928,0.7533887711380243,COc1cc(ccc1N)-c1cc(OC)c(N)cc1,0
+1752,0.3818561697266123,0.025568503596441083,0.6797461866305622,0.6919661644931192,0.7142917987575843,COCC(C)O,1
+2982,0.38112194765727025,0.08979891257728317,0.8451190867984808,0.6919972477343338,0.7739604517995615,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,0
+320,0.5328057854052433,0.04043243512455996,0.8193529041568264,0.8442395797092859,0.7514962344281825,CC(=O)OCc1c[n]c(N)c(C#N)[n]1,1
+2060,0.5292695294013443,0.05594407382461769,0.9119246970431459,0.8444038380812064,0.778802373260871,Cc1cc(ccc1)Nc1ccc(NC)c2c1C(=O)c1ccccc1C2=O,0
+240,0.5290352121957658,0.0870318468101095,0.8454227542647856,0.8444038255648223,0.7560880510558975,CC(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC,0
+113,0.5333863829013024,0.040071429586982454,0.8797252071569477,0.8450652785705974,0.7841658272014116,C=CC(=O)OCC[n]1c(=O)[n](CCOC(=O)C=C)c(=O)[n](CCOC(=O)C=C)c1=O,0
+1117,0.5295244070984579,0.03236905220275732,0.7799279342268414,0.844239227853764,0.7385444213298251,CCCCCCCCC(=O)N(CCO)CCO,1
+2274,0.38251009886290976,0.5960540466445916,0.7890427310006121,0.3155119782567112,0.7231724059634729,Clc1ccc(cc1)OCOCC#CI,0
+2580,0.3846226021053307,0.22493054497405962,0.7314184218492356,0.8444032557786123,0.7192206663385718,O=C(CBr)OCCOC(=O)CBr,0
+2368,0.5327604530429508,0.20403387495778547,0.8380221857657397,0.8442392849950806,0.7664848324707934,N#Cc1ccccc1NC(=O)c1[s][n]c(Cl)c1Cl,0
+759,0.3832928296496978,0.05081184116863352,0.8907095038014939,0.844238859269268,0.955136774176291,CC1(C)C(C)C(C)(C)C2CCCC(=O)C1=2,0
+11,0.09304877129767686,0.22492918725532923,0.6439471700538358,0.035862452516574356,0.5120321964178712,BrCCCCBr,0
+2931,0.5290245284415498,0.018676724045210202,0.6439471700538358,0.6921393315955445,0.5120321964178712,OCNCCO,1
+1570,0.5297276479384361,0.03880468033800738,0.7336251309521541,0.8442387349685059,0.7378135471231365,CN(C)C(=O)C=C,0
+1427,0.5607952426698612,0.2049586561205794,0.845286022197633,0.6957023862634508,0.7582031414297521,CCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
+1500,0.38425362484546444,0.02309449249180412,0.6797461866305622,0.8442391054613305,0.7179508187642851,CCOC(C)=O,1
+1189,0.03480613131449761,0.0349213350303087,0.7080704273916115,0.08982569308698987,0.5231529425266285,CCCCCCCCCCCCCCCCCCCCCC,1
+1147,0.3841471594118233,0.9994802420971278,0.8317869808889312,0.8442395747996279,0.9501998713532624,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC,0
+648,0.5327346477812047,0.041145465677441706,0.6903736904571114,0.6957013565126288,0.7153188952729964,CC(C=C)C#N,1
+2247,0.5302575314033975,0.20498204067026077,0.8142774841480539,0.2424450583404751,0.7550084067586456,Clc1[n]c2ccccc2[s]1,0
+2369,0.532735049758398,0.051099025065035775,0.7939132672310636,0.695709493555443,0.7510131746184592,N#Cc1ccccc1O,1
+1485,0.530949623022801,0.051343685039769604,0.8523183011584615,0.8444040454738975,0.7546897701213389,CCOC(=O)CCN(c1cccc[n]1)C(=O)c1cc(N)c(cc1)NC,0
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+1541,0.5300053189010381,0.023916347685237427,0.799089567606983,0.09047118452116212,0.950187854634315,CC[N+](CC)(CC)CC,0
+742,0.3813038935488975,0.05297222823554265,0.8445781776555259,0.6921582805948653,0.7593251628284914,CC(c1ccc(O)cc1O)c1ccccc1,0
+2279,0.5297380412427155,0.0871327961283812,0.8324233118839715,0.12350914678519823,0.7407156180167699,Clc1cccc(c1)N1CCN(CCCCl)CC1,0
+1814,0.38199525630596476,0.04959577182220137,0.7939132672310636,0.3152892978986207,0.7268044014464519,COc1cc(ccc1)OC,1
+2327,0.5327352365607454,0.05285247447957725,0.8315304356468202,0.6957017669472709,0.7488129245885067,N#CC(c1ccccc1)c1ccccc1,0
+1947,0.381488757361343,0.05922871347060249,0.9023646819432174,0.6923121511654259,0.9526049265446075,Cc1c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c(CC2CC(C(O)C(C2)C(C)(C)C)C(C)(C)C)c(C)c1Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
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+1479,0.3842525234359271,0.0386819173517996,0.7038691215554549,0.8442390423424138,0.7188573204211308,CCOC(=O)C=C,1
+2290,0.9942767105596171,0.09319571058873338,0.7147274373120511,0.994673192282342,0.9492832493463869,FC(Cl)(Cl)Cl,0
+2494,0.5590901476430363,0.030288116166475032,0.8126707718851579,0.38954452992883803,0.7408382699152897,Nc1c[n]([n][o+]1)N1CCOCC1,0
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+2952,0.5297383628434784,0.20815185027169292,0.8107920546770633,0.8454677428514945,0.9548184401573383,OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O,0
+1883,0.5378172533889125,0.20850263048320805,0.8599666288510371,0.9946947767483221,0.9556188471830837,CS(=O)(=O)c1cc(c(cc1)C(O)=O)[N+]([O-])=O,0
+1622,0.9973466850013839,0.20786277460226416,0.9560539422460944,0.9975182846575656,0.9939780493196999,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+1244,0.5297183592566141,0.03287962298147257,0.7102333812026923,0.11079765530745198,0.7142960213997299,CCCCCCCCCCCCN(C)C,1
+615,0.529211015128602,0.05543330035583849,0.9122306752914902,0.8444036816466345,0.7787975845217348,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,0
+3123,0.5380998840601143,0.05009795317408161,0.8354260897874763,0.9948528770554081,0.7578144314138737,[O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O,0
+2563,0.528810767915838,0.05733889129989056,0.8555895553936461,0.3897099019527247,0.7743744316884784,Nc1cccc2cccc(N)c12,0
+1832,0.5327353946902949,0.050914031144409955,0.8238810234287121,0.6957018161665047,0.7517939747593136,COc1ccc(CC#N)cc1OC,1
+1940,0.5607871762051722,0.20851285205869075,0.8709833388635666,0.8451403358319924,0.9556281911621695,Cc1c(C#N)c(NCCCOCCOc2ccccc2)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1Cl)S(C)(=O)=O,0
+1462,0.5290243701628068,0.04943359551245269,0.7679607448629481,0.16518470436422486,0.7217549317837708,CCNc1ccccc1,0
+2967,0.38601979687031385,0.20819692370941573,0.8893571285394429,0.8454679157467724,0.9560501135237053,OS(=O)(=O)c1cccc2c(cccc21)S(O)(=O)=O,0
+1958,0.5381007243017524,0.0544876561337877,0.9114264768468306,0.9948531296304508,0.9528071403746629,Cc1c(cc2c(c1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O,0
+2312,0.9954767997543397,0.020241022759184657,0.7773832130211163,0.9957544749089522,0.9506679021275806,FC(F)C(F)(F)F,0
+512,0.38328584521447384,0.04527791963597533,0.731813109192967,0.8443212727010385,0.7220527854264008,CC(C)=CCC/C(/C)=C/C=O,1
+225,0.5607807853932703,0.051133828616976906,0.8411415887162257,0.9946949472790343,0.7533446925950323,CC(=O)C(/N=N/c1ccc(cc1OC)[N+]([O-])=O)C(=O)Nc1ccccc1OC,0
+2419,0.5286332226347765,0.022468850569413668,0.6603220506568478,0.8442421250116556,0.7179396955436558,NCC(O)=O,1
+385,0.5295271754026318,0.03209425724609005,0.8394776264532194,0.8444030702236767,0.9495173803011432,CC(C)(C)OC(=O)N1CC(=O)C1,0
+92,0.3817109686861544,0.05037697002185465,0.804352857619134,0.3145626138339751,0.7401185307504319,C1OC1c1ccccc1,1
+1030,0.3846203424360968,0.05163014923233383,0.8262604892202512,0.8444043696426906,0.7426171246698772,CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,1
+1708,0.560782020071934,0.2247744285784392,0.8486593708758982,0.9946950415042686,0.7642066653783519,COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Br)[N+]([O-])=O,0
+3108,0.5378164248866089,0.08773257387793754,0.840878395927064,0.9946942388914088,0.7665254637993069,[O-][N+](=O)c1cc(Cl)cc(Cl)c1O,0
+1630,0.5296167696353526,0.05820279936873296,0.850095788280088,0.20860770958082106,0.9495414583156107,CN(Cc1cccc2ccccc12)C/C=C/C#CC(C)(C)C,0
+527,0.9942773347979865,0.053399363705299296,0.8756523444643514,0.9946923238360723,0.7625672414531351,CC(C)C(=O)C(C(C(=O)c1ccc(F)cc1)c1ccccc1)C(=O)Nc1ccccc1,0
+127,0.5295138295853947,0.03931384700223317,0.7412843120626684,0.24421351660302562,0.7161034227497838,C=CCN(CC=C)CC=C,0
+1704,0.38465652228231617,0.029366811848880958,0.7367048952857865,0.8444031639586935,0.719421313713308,COC(=O)CCC(=O)OC,1
+2972,0.38059904227812513,0.9995293909252301,0.8899341326973828,0.6918930853127059,0.9534897971398523,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
+2243,0.27711292347785754,0.32067321290209366,0.7840535964297177,0.12802725994823297,0.7392793567882662,ClP(Cl)c1ccccc1,0
+2502,0.5286356857037671,0.08701362322397499,0.7773832130211159,0.38953821786148857,0.7259847540257781,Nc1cc(Cl)ccc1,0
+2989,0.38112142351182143,0.052381725545943,0.8616547275365218,0.6919975577985762,0.7682325589693833,Oc1c(cccc1C1CCCCC1)C1CCCCC1,0
+621,0.5299351655016311,0.32184613087435626,0.7831026992313664,0.8443197184271691,0.9520009110926713,CC(C)OC(=O)NP(N)(N)=O,0
+2371,0.533614294311779,0.08738566558809924,0.8009177004366984,0.3900785723955382,0.7288713194415812,N/C(/Nc1ccc(Cl)cc1)=N\C(\N)=N\CCCCCC/N=C(\N)/N=C(\N)/Nc1ccc(Cl)cc1,0
+1780,0.38232826116608676,0.32852061391266424,0.7632499989519741,0.31537793067397013,0.9522173075995256,COP(=S)(Cl)OC,0
+1246,0.5295993816178379,0.03317634088393023,0.7535376841987025,0.3896453191270055,0.7161077481654002,CCCCCCCCCCCCN(CCCN)CCCN,1
+1942,0.5607922142772885,0.05302711614881728,0.8705753439846597,0.9946951717635983,0.7745977194879133,Cc1c(C#N)c(NCCO)[n]c(NCCCOCCOc2ccccc2)c1/N=N/c1ccc(cc1C#N)[N+]([O-])=O,0
+82,0.5297495572819213,0.023748877740666696,0.8229284651304064,0.09607342584091952,0.7171300183577392,C1CN2CCN1CC2,0
+2111,0.5378160927275597,0.05097231955591308,0.8237376475388086,0.9946942183273688,0.7575466554354695,Cc1ccc(O)cc1[N+]([O-])=O,0
+1765,0.5295286807687765,0.08637764120100966,0.8596633315039215,0.8442390229653247,0.7690203733242806,COCN(C(=O)CCl)c1c(CC)cccc1CC,0
+955,0.39724013567568583,0.033790156642167335,0.7766771972962088,0.8442396799873362,0.9495133204905278,CCC(COC(=O)OOC(C)(C)C)CCCC,1
+549,0.38428758463322055,0.03810531765071962,0.8386267903968253,0.8442393824208181,0.7459081488884711,CC(C)C1CCC(C)CC1OC(=O)C(C)O,1
+2000,0.053462974959702425,0.05363993037361897,0.8262742779767992,0.12817615025520343,0.7515511821155086,Cc1cc(Cc2ccccc2)c(C)cc1,0
+1058,0.38329316910216793,0.03233285773349037,0.6968077282377033,0.8442387825610347,0.7179520830122254,CCCCCC(C)=O,1
+1172,0.3811158403404078,0.03719657609047511,0.748152895052882,0.6919812133501896,0.716102382557726,CCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC,1
+2729,0.3854973126950183,0.20775668260078894,0.8486564372505583,0.8451380073747576,0.9558412411128961,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0
+552,0.036760538640700835,0.036882211187654224,0.7840535964297177,0.09142286223813598,0.7363404186732568,CC(C)C1CCCCC1,0
+3053,0.5607733467333493,0.05742350318451278,0.8613030242498223,0.6919977214324189,0.7714661203364179,Oc1ccc2ccccc2c1/N=N/c1ccccc1,0
+2081,0.5378170792143688,0.3278398444526159,0.8421332466557604,0.9946943472988776,0.9524482789070023,Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,0
+2981,0.38112227033075463,0.09072541616981883,0.8627523362794598,0.6919972798596874,0.7820922596292341,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+900,0.3846631464723358,0.04389081756680546,0.7939132672310636,0.8444037093033936,0.7503075876849818,CC=C(C(=O)OC)C(=O)OC,1
+142,0.5295254775177236,0.035662470085039755,0.7761212957573891,0.8442387474974,0.738551637538487,C=CN1CCCCCC1=O,1
+2699,0.38465446794112745,0.01937947286170677,0.6903736904571112,0.8444863522990047,0.5195421946029506,O=COCCOCCOC=O,1
+2095,0.38112069250510894,0.05191957775329015,0.8229284651304064,0.6919973300970527,0.7569719657639468,Cc1ccc(C(C)C)c(O)c1,0
+1277,0.3842758237929558,0.05067017433087084,0.8003492910184883,0.8442426078302621,0.7236483237776177,CCCCCCCCCc1ccc(cc1)OCC(O)=O,0
+2923,0.3819689952672003,0.04934380311529152,0.7712253285336012,0.6919805683135917,0.7217575498586941,OCCOCCOc1ccccc1,1
+3056,0.5302712416311128,0.04548279201993427,0.7838869961866185,0.8442404175898037,0.752367261005993,Oc1ccc[nH]c1=O,0
+2656,0.5297234131504851,0.02349043697133779,0.734546904552529,0.8444032192293323,0.721532682058778,O=C1NCC(=O)N1,1
+418,0.3813022573305367,0.20174392554760345,0.8742153317820697,0.6921583331726097,0.9511051048740994,CC(C)(C)c1cc(cc(C)c1O)Sc1cc(C)c(O)c(c1)C(C)(C)C,0
+1037,0.5286333959164375,0.03345429261334393,0.7439863356610483,0.3894785822744422,0.716092311068398,CCCCC(COCCCN)CC,1
+1133,0.5291013019617536,0.033204052131243667,0.7328114991042154,0.8442390834719147,0.7188370140042878,CCCCCCCCCCCC(=O)NCCCN,1
+228,0.38475613006768494,0.035162079137539326,0.8014586695685023,0.8445676071512183,0.7472878741759368,CC(=O)C(CC(=O)OC)C(=O)OC,1
+1113,0.38425418240119047,0.03320648777586571,0.7629248602054751,0.8442391376382683,0.7205062857614679,CCCCCCCC1CCC(=O)O1,1
+2324,0.05686810698327127,0.5960521620357264,0.8402925854613678,0.1271093916801744,0.7654490148963703,Ic1cccc2ccccc21,1
+478,0.3983682247992997,0.05068744665957198,0.8274701742865705,0.6923055359129832,0.9509302446337532,CC(C)(OO)c1ccccc1,0
+1099,0.3850165702177222,0.04503424438863196,0.7843895675590913,0.8445722775156237,0.7209334600984401,CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC,1
+2021,0.5315329949451146,0.0411358759890586,0.8177359608420409,0.691997702195813,0.7411308872034986,Cc1cc(O)[n]c([n]1)C(C)C,0
+1712,0.9942773342790474,0.08769925279491225,0.8522660140887689,0.9946917055139308,0.7740499655174033,COC(=O)COc1[n]c(F)c(Cl)c(N)c1Cl,0
+575,0.381119509915421,0.04115889448682325,0.7804536566749256,0.6919602153271178,0.9497473720292394,CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C,1
+2486,0.52863741458484,0.2247734322363235,0.9140086259836818,0.8444041577636043,0.7810346438500044,Nc1c2c(c(O)cc1Oc1ccc(Br)cc1)C(=O)c1ccccc1C2=O,0
+2887,0.3813265091216076,0.08636109307150025,0.6903736904571112,0.6921406795329755,0.7151786055267791,OCC(O)CCl,1
+869,0.3816555258795029,0.05046398595049828,0.8237713114370601,0.3144961993049039,0.7400906234001849,CC1CC(OCC1)c1ccccc1,0
+3045,0.5297252043114522,0.05070670100204133,0.8339291881004662,0.8444039611942831,0.7484182080568506,Oc1ccc(cc1)C1NC(=O)NC1=O,0
+2149,0.5316546540694902,0.051795141128784195,0.8332380206121849,0.8442393458386817,0.7520662776992953,Cc1ccc(cc1NC(N)=N)C(=O)OC,0
+3172,0.5629016160474967,0.05076907347482068,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
+880,0.3811149009995338,0.05205649306295368,0.8546979527967469,0.6919808879562831,0.9509926168612813,CC1CCCC(C)(C)C=1/C=C/C(/C)=C/C=C/C(/C)=C/CO,1
+3036,0.5611194168664602,0.05780049959361577,0.867508834835813,0.6919981526169335,0.7720369114828067,Oc1ccc(cc1)/N=N/c1ccc(/N=N/c2ccccc2)c2ccccc12,0
+2940,0.997558916205949,0.322009812171315,0.9541951625209283,0.9977118162438492,0.9942394939713011,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2463,0.5337292523334112,0.023742185892426715,0.799089567606983,0.3899066337698823,0.7306881852934718,Nc1[n]c(N)[n]c(N)[n]1,0
+750,0.38423623521776884,0.04447008138679959,0.712286280751587,0.8442425901012052,0.7179578507260027,CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O,1
+877,0.3811190157004871,0.044798785133774055,0.826037796866572,0.6919598581233213,0.9506750126803218,CC1CCC(CC=1)C(C)(C)O,1
+1616,0.5607951446521344,0.20495839773909258,0.8452684582577348,0.6957023445912625,0.7581989174694281,CN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)c(Cl)cc2[s]1,0
+417,0.3842564622888003,0.05369713293085354,0.8816681265484172,0.8442427052935284,0.951107887819662,CC(C)(C)c1cc(cc(C(O)=O)c1O)C(C)(C)C,0
+2668,0.3856347984207744,0.22298573456861676,0.838852913956386,0.8447545853376754,0.9502147222752528,O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,1
+570,0.3842341424925233,0.03250430967122303,0.7147274373120511,0.8442421624330929,0.7192147827242851,CC(C)CC(O)=O,1
+3129,0.9952322592346428,0.08702066274871989,0.8586690494801591,0.995601108815525,0.950740402444639,[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F,0
+580,0.5290326803464058,0.034089976380850595,0.7374361306731765,0.8444058289294116,0.7190306387164154,CC(C)CCCCCC(=O)NCCCCCC(O)=O,1
+1682,0.5302851149912771,0.055452278857435866,0.9107733495123934,0.8444039317230363,0.9497444837344332,CNc1ccc(NCCC[N+](C)(C)CCC)c2c1C(=O)c1ccccc1C2=O,0
+2141,0.38310366510804217,0.05390513856603629,0.8880422157463241,0.6921428538614388,0.7537997995400207,Cc1ccc(cc1C)C1OCC2OC(OC(C2O1)C(O)CO)c1cc(C)c(C)cc1,0
+176,0.3842530599900438,0.042586552619086226,0.7528664876490259,0.8442390989014905,0.7394896856179162,CC(=C)C(=O)OCC(C)C,1
+2763,0.9970164298789173,0.03475676560681845,0.9464367157061682,0.9972067891144587,0.9921258504965341,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2993,0.3811204137841142,0.22477034561582737,0.7773832130211159,0.6919972643098613,0.7259847540257781,Oc1cc(Br)ccc1,0
+32,0.5295168130187418,0.049522009469363026,0.828105441345067,0.3147473259724526,0.7402352714712473,C(C1CO1)N(CC1CO1)c1ccccc1,0
+2138,0.5285198967167579,0.2080463174901997,0.826037796866572,0.845138053162148,0.9556164404839569,Cc1ccc(cc1)S(N)(=O)=O,0
+100,0.9966940761557495,0.08708895270614703,0.9371929763187897,0.9969031711198544,0.990811930381103,C=C(Cl)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2793,0.5295344329954466,0.05184618843699057,0.8454889703458154,0.8445700900346134,0.7669331677698319,OC(=O)CCCCCN1C(=O)c2ccccc2C1=O,1
+1063,0.38112156314526624,0.0508032972500701,0.7913249858332091,0.691997807049015,0.7264306463702003,CCCCCC/C=C/CCCCCCCc1cccc(O)c1,1
+2292,0.9950988029181613,0.22504310492508883,0.8229284651304061,0.9954167076706928,0.97193561082925,FC(F)(Br)C(F)(F)Br,0
+2194,0.5378157777111574,0.050715783294704275,0.8102092561173379,0.9946941376566956,0.75719423222426,Cc1ccccc1[N+]([O-])=O,0
+2529,0.5288098379426467,0.0525914438903734,0.8131426193340504,0.38970801965060886,0.7254291318325046,Nc1ccc(Cc2ccc(N)cc2)cc1,0
+2676,0.5290286464907261,0.20829531464646256,0.9038853803292378,0.8452626494488173,0.9569774911932499,O=C1c2cccc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2C(=O)c2ccccc12,0
+2600,0.38466579119271227,0.051571622915770665,0.796048557323768,0.8444042473468376,0.7419482679384168,O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1,1
+3033,0.38552695637099044,0.2079056417342907,0.8772650892880871,0.8451425280564078,0.9556494087965911,Oc1ccc(c2ccccc12)S(O)(=O)=O,0
+93,0.383351725998645,0.007490166321828917,0.7147274373120511,0.31636835929654605,0.5207265915265855,C1OCOCO1,0
+728,0.5300533529969185,0.027409140126024245,0.7679607448629484,0.691966568697308,0.7180343168682055,CC(O)CN(CCCN(C)C)CCCN(C)C,0
+856,0.38329221117809764,0.04618456223369155,0.8315304356468202,0.8442386720183548,0.9497687984939426,CC1CC(=O)CC(C)(C)C=1,1
+1647,0.9952334981884801,0.20174489211600855,0.8940340950114242,0.9955198404015428,0.9507127033702212,CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,0
+42,0.5301280321230104,0.05373644092762814,0.8201299786797516,0.130868203521005,0.7251280303775375,C(c1ccccc1)N1CCN(Cc2ccccc2)CCN(Cc2ccccc2)CCN(Cc2ccccc2)CC1,0
+964,0.3842338302128616,0.026767537082003134,0.6603220506568478,0.8442420987370964,0.7179396955436558,CCC(O)=O,1
+1646,0.52996365056954,0.20174469753338292,0.8880903107763063,0.1257743148561263,0.7638650422223104,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,0
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+2704,0.383477384549221,0.051328305423349874,0.7913175377868524,0.8444857258215368,0.7235728760472193,O=Cc1ccc(cc1)C=O,1
+1465,0.384615261524448,0.04072502505459824,0.7451323684128511,0.8444034102328031,0.7197317470226747,CCOC(=O)/C=C/C(=O)OCC,1
+1034,0.38425454478283116,0.033439894996004305,0.7499424558022227,0.8442392934362093,0.7181253173023391,CCCCC(COC(C)=O)CC,1
+2400,0.5286352809176966,0.030519742592903132,0.7822338223275417,0.6922988857337187,0.9499623058832706,NC(CO)(CO)CO,1
+2934,0.3832333801741954,0.20460313162932642,0.6603220506568478,0.8440064266379457,0.7179396955436558,OCS(O)=O,1
+2524,0.5302721760038676,0.04486042072318097,0.7508222412764073,0.3895383096422268,0.7209092310151618,Nc1cc[n]cc1,0
+2843,0.3842353280600359,0.08704102650668111,0.8102092561173374,0.8442423008499351,0.7571942322242586,OC(=O)c1ccccc1Cl,0
+1221,0.3846261195002816,0.20167563989741216,0.7431713780976837,0.8444054508888588,0.7192679384133559,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC,1
+1382,0.3845638481360778,0.9994482342677447,0.8392435211055449,0.8444048312764139,0.9502065539756877,CCCC[Sn](CCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,0
+2096,0.381120667327393,0.052818768410223926,0.8283739295197313,0.6919972350977825,0.769581985909391,Cc1ccc(C)c(O)c1C,0
+763,0.38329243975320804,0.04418061560942005,0.8862432765949236,0.844238676714989,0.9733175458239604,CC1(C)C2CC(=O)C1(C)CC2,1
+3168,0.5302511296926862,0.04226709840419707,0.6464770402217779,0.17449948503344084,0.5441273779819337,c1ccc[nH]1,1
+2205,0.279188448333227,0.0935420228817676,0.8663115405967835,0.12245644344694764,0.950707418519399,ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
+872,0.9942768960483162,0.05029992408867495,0.942542673859122,0.9946773766373835,0.9527877435262481,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,0
+2920,0.38182469398735597,0.01924264427366762,0.6603220506568479,0.6921393682181921,0.5146261173731113,OCCOCCO,1
+1800,0.5286362908404683,0.08702660277964758,0.8341585820410516,0.3895387233501816,0.7558173260780233,COc1cc(Cl)c(cc1N)OC,0
+3000,0.38112112537194465,0.08755704531240738,0.8025770095358827,0.6919972406593523,0.7510724973590714,Oc1cc(Cl)ccc1Cl,0
+1482,0.38462023875097007,0.027987416758815387,0.7508222412764075,0.8444036277425608,0.7213352353341095,CCOC(=O)CC(=O)OCC,1
+1265,0.05027265895941846,0.0504390548470639,0.7713542414876724,0.12809303010731207,0.7217603651931055,CCCCCCCCCCCCc1ccccc1,1
+3183,0.048871338960184474,0.04903309666298422,0.7147274373120511,0.13179431127275196,0.5443637495622906,c1ccccc1,1
+2991,0.3811215706368709,0.0878196992810848,0.8668509795699438,0.6919973561120126,0.7756982182741575,Oc1c2ccccc2c(Cl)cc1Cl,0
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+1411,0.05016527623530309,0.050331316700264195,0.7679607448629481,0.12807999093130099,0.7217549317837708,CCCc1ccccc1,1
+867,0.5288078905358149,0.039218045547957936,0.832146241239966,0.38960013068584887,0.737271944547232,CC1CC(CC2CC(C)C(N)CC2)CCC1N,0
+1974,0.5607812129371785,0.2247773316260584,0.8571222980325492,0.8451390075485874,0.9544747710447894,Cc1cc(C#N)c(/N=N/c2ccc(cc2NS(C)(=O)=O)N(CCC)CCC)c(Br)c1,0
+2080,0.385525740175797,0.05354428051655613,0.8427062723886808,0.8447360225376159,0.7519224025954326,Cc1cc(ccc1OC(=O)c1ccc(cc1)OCCCOC(=O)C=C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C,0
+2501,0.5286358067689547,0.08772140859471395,0.799089567606983,0.3895382583583402,0.7306881852934718,Nc1cc(Cl)cc(Cl)c1,0
+1552,0.05121675574175599,0.05138627646556032,0.7913175377868521,0.12151973591018769,0.7235343906307554,CCc1ccc(CC)cc1,0
+3094,0.0568542359471258,0.20068395073305434,0.8402925854613678,0.1271147121217586,0.7654490148963703,Sc1cccc2ccccc21,0
+1840,0.5286343542627643,0.05064643694082377,0.8043809153280221,0.38943527192924576,0.7393926149025664,COc1ccc(cc1)C(C)N,0
+2127,0.3817996637385179,0.050571634727132386,0.7840535964297177,0.3150871279830163,0.7231588383561469,Cc1ccc(cc1)OC,1
+2602,0.531949173173794,0.051960146204823476,0.815688047470311,0.844404373072041,0.7420514801828857,"O=C(ON=C1C=CC(C=C1)=NOC(=O)c1ccccc1)c1ccccc1 |c:3,t:10|",0
+334,0.3833175954586161,0.08738331152421275,0.8363466444725093,0.8442391750724323,0.7575239968955185,CC(=O)c1ccc(cc1Cl)Oc1ccc(Cl)cc1,0
+977,0.0927920041875645,0.2247386918101666,0.5782266431315041,0.08956244614793527,0.4990038092811717,CCCBr,1
+3113,0.5378168970877648,0.20790511866783662,0.8536782115812441,0.9946945765341015,0.9556470316113419,[O-][N+](=O)c1cc(c(Cl)cc1)S(O)(=O)=O,0
+463,0.5286350877747186,0.031721471420241565,0.7412843120626681,0.6919802583922954,0.9495100052144637,CC(C)(N)CO,0
+1833,0.38203541454782197,0.051018461379717106,0.8238810234287121,0.31534783084735996,0.7517938086477163,COc1ccc(CC=C)cc1OC,1
+2169,0.051515302273320795,0.051685811146869376,0.8015088924068291,0.12350437178010407,0.7400443941732904,Cc1cccc(c1)C(C)C,0
+2706,0.530252920691165,0.04518585606707198,0.7632499989519741,0.8443211486884958,0.7217796366011149,O=Cc1cccc[n]1,0
+1520,0.5378172096494231,0.3280745804983843,0.8564478670115748,0.9946944490135938,0.9536190902831405,CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1,0
+2267,0.3819462270013809,0.08914321275276677,0.8815204503940605,0.3150395264408006,0.7581764857372348,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,0
+2187,0.5290349845045621,0.0577388641295446,0.8631660909623705,0.8442393762189457,0.7606931958377705,Cc1ccccc1NC(=O)c1cc2ccccc2cc1O,0
+377,0.5305228102482911,0.20650529944780832,0.8465998651704423,0.24268606580723304,0.9506799540057658,CC(C)(C)N(Sc1[n]c2ccccc2[s]1)Sc1[n]c2ccccc2[s]1,0
+1694,0.5286344695448508,0.02737226507472179,0.7487820502372214,0.8442391379275844,0.7381568791466985,COC(=O)C(N)CO,1
+3023,0.38330136888053623,0.05054639530491978,0.7840535964297174,0.844321305960434,0.7231820175331374,Oc1ccc(C=O)cc1,1
+609,0.5295166780406388,0.035067058556000785,0.852665811667299,0.6919662555676653,0.7524647809309256,CC(C)N1C2CC(O)CC1CC2,0
+2766,0.9964333148382103,0.028972835723716783,0.9059965311239906,0.9966532712443483,0.9815892666239223,OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,0
+2287,0.27682437026900564,0.08848895810778235,0.7838869961866185,0.12547020885692903,0.7506133532833198,Clc1ccccc1Cl,0
+1191,0.5286453679879246,0.0350573613488665,0.7130612426898225,0.8442398497693839,0.7179593204200204,CCCCCCCCCCCCCCCCCCCCCC(N)=O,0
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+1994,0.051284385176939784,0.051454129745275023,0.7773832130211159,0.12375983027067525,0.7259847540257781,Cc1cc(C)ccc1,1
+2051,0.5327351706294947,0.053054337950243,0.8292017113544699,0.6957094862519052,0.7635630980274176,Cc1cc(cc(C)c1O)C#N,0
+338,0.532735600957003,0.053488394563064645,0.8403857909600495,0.8442391783581462,0.750616336373568,CC(C#N)c1cc(ccc1)C(=O)c1ccccc1,1
+480,0.38429535329972975,0.08701862141839184,0.8329210067089842,0.8442392578621629,0.9509285632049534,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC,0
+2835,0.3842353081589338,0.08701829181576709,0.8015088924068292,0.8442423011858631,0.7415013020806617,OC(=O)c1cccc(Cl)c1,0
+2666,0.3851665192496365,0.018714650137078015,0.7103878615003509,0.8442393036203459,0.7188356057164633,O=C1OCCO1,1
+1885,0.38550504476809166,0.20811606919399245,0.7147274373120511,0.8451417818750013,0.9542419859520613,CS(O)(=O)=O,1
+2667,0.3842533025805439,0.05148289837522324,0.8223251037104965,0.8442390933600157,0.7576388583574902,O=C1OCc2ccccc21,1
+2714,0.535906727704103,0.05093527577954238,0.8107234854625003,0.8446533708768063,0.7250531726709776,O=Nc1ccc(cc1)Nc1ccccc1,0
+2691,0.5309255023000499,0.05495425266236559,0.8653331026235013,0.844806730943708,0.7555463397192173,O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O,0
+1817,0.5611411451061059,0.20881082933278416,0.9044989740054659,0.846133898583499,0.9568598148945038,COc1cc(ccc1/N=N/c1c(cc2cc(cc(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1cc(OC)c(cc1)/N=N/c1c(cc2cc(cc(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O,0
+1876,0.5286347476292232,0.3221648578663206,0.7773832130211165,0.8443230209117705,0.9519966044858956,CP(O)(=O)CCC(N)C(O)=O,1
+3098,0.5378140701434271,0.03055742357824276,0.7147274373120511,0.9946943432680424,0.7183237093674038,[O-][N+](=O)CCCCCC(O)=O,1
+1553,0.38112046711220593,0.0505788907899653,0.7840535964297174,0.6919973101844956,0.7231588383561469,CCc1ccc(O)cc1,1
+835,0.3849833499557711,0.046388810276229486,0.8715873014794,0.8444039153747491,0.952343326941501,CC12CCCC=C1C(=O)OC2=O,0
+1984,0.3832859322011193,0.05349057963622722,0.8315304356468202,0.8443212328433793,0.7638770502333904,Cc1cc(C)c(C=O)c(C)c1,0
+1751,0.5297656987541384,0.5964020033603441,0.8963722558488122,0.8445705329461699,0.7852073043473516,COCC(=O)Nc1c(I)c(c(I)c(c1I)C(=O)N(C)CC(O)CO)C(=O)NCC(O)CO,0
+38,0.38165980168004676,0.057226793436127854,0.8401632728823463,0.3146351886518943,0.754306639508152,C(Oc1cc2ccccc2cc1)c1ccccc1,0
+917,0.3833133546516745,0.08663169491509648,0.7939132672310636,0.8442386703100107,0.9509177329533771,CCC(C)(C)C(=O)Cl,0
+3178,0.5290270507937596,0.05734532487921745,0.8523956987905112,0.16563870437661718,0.7656702674048552,c1cccc2c(cccc21)Nc1ccccc1,0
+2595,0.5290371234831754,0.2017435955481029,0.8308853669006486,0.8442396571760569,0.7515704632339438,O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1,0
+2340,0.5329453434727016,0.03268315942445865,0.6797461866305619,0.6958802141440634,0.5200290483661527,N#CCCNCCC#N,0
+1262,0.5286362451683013,0.05079779999868017,0.7890919899136445,0.38953906366788693,0.7231770338010632,CCCCCCCCCCCCc1ccc(N)cc1,1
+1959,0.38485995520770855,0.32139160122121707,0.8648109018673849,0.8439874901595668,0.9524639907115476,Cc1c(cccc1C)OP(=O)(Oc1cc(C)cc(C)c1)Oc1ccc(C)cc1C,0
+1464,0.3846168486667385,0.0870460175802133,0.7773832130211163,0.8444034389198549,0.7417384183851935,CCOC(=O)/C(/Cl)=C/C(=O)OCC,0
+736,0.38173438864888265,0.04934273879529649,0.7742122448034584,0.691966378966045,0.7218031075123443,CC(O)COc1ccccc1,1
+1865,0.381799572596877,0.049317277657177305,0.7632499989519741,0.3150870201893079,0.7217441517833104,COc1ccccc1,1
+1126,0.3832857280820017,0.0323578594463696,0.6903736904571112,0.8443211773112647,0.519322469174555,CCCCCCCCCC=O,1
+3146,0.5378164301518593,0.05073124594767203,0.8300115097161912,0.9946943893270943,0.7615788712177642,[O-][N+](=O)c1ccccc1C(O)=O,1
+1639,0.530483696610129,0.05765473220307843,0.9793292224537193,0.8445730659942321,0.9585969795976383,CN1C2C3(CCN4CC=CC(CC)(C34)C(OC(C)=O)C2(O)C(=O)OC)c2cc(c(cc12)OC)C1(CC2CC(O)(CN(C2)CCc2c1[nH]c1ccccc21)CC)C(=O)OC,0
+1134,0.5303410252271199,0.033285143823688856,0.7624407654295936,0.8442391588531983,0.9495137824396696,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C,1
+1526,0.3833286018007058,0.05081353206731898,0.8181935290823132,0.8443214186997916,0.7514523073441115,CCOc1cc(C=O)ccc1O,1
+498,0.5288123581892132,0.05481630838095253,0.8689188060449847,0.38971234451403347,0.9521138338976184,CC(C)(c1ccc(cc1)Oc1ccc(N)cc1)c1ccc(cc1)Oc1ccc(N)cc1,0
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+55,0.5381027847664526,0.05171232965039552,0.8729557031270694,0.9948537562925561,0.7691894060949913,C/C=C\C(=O)Oc1c(cc(cc1C(C)CCCCCC)[N+]([O-])=O)[N+]([O-])=O,0
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+612,0.530623476645153,0.026436086493061617,0.6603220506568478,0.6920963993389498,0.7142801443688659,CC(C)NO,0
+891,0.3846841671027881,0.02915110978058133,0.8229284651304061,0.8444031630291065,0.7407790481752244,CC1OC(=O)C(C)OC1=O,0
+1823,0.5387233759527721,0.055574312143630566,0.8694831214027718,0.9951738199774467,0.7605261794741102,COc1cc(ccc1Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)-c1cc(OC)c(cc1)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
+1533,0.5309302814652641,0.0507488460566457,0.8200760668029999,0.5421662429734768,0.7574477626475166,CCOc1ccccc1C(N)=N,0
+890,0.5295783214322412,0.20167735418179017,0.9112499234361985,0.8444055362217315,0.7728322590492028,CC1CSC2C(N)C(=O)N2C=1C(O)=O,1
+2787,0.38458051687065,0.03315362517086812,0.7147274373120512,0.8444080856250997,0.718327988278178,OC(=O)CCCCCCCCCCC(O)=O,1
+1656,0.5327447986404592,0.03271461955561622,0.7038691215554551,0.8442388866283059,0.7188221189498749,CNC(=O)CC#N,0
+2020,0.560788785595697,0.20885101394329708,0.897355471539378,0.8461288359610863,0.9564329494470136,Cc1cc(Nc2[n]c([n]c([n]2)SCCCS(O)(=O)=O)SCCCS(O)(=O)=O)c(cc1/N=N/c1cc2c(cccc2c(c1)S(O)(=O)=O)S(O)(=O)=O)OC,0
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+15,0.09720021772317433,0.2260842774530627,0.8627523362794598,0.08351300421786359,0.7820922596292341,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0
+1284,0.529514723058206,0.034078123510189795,0.757704435413419,0.0945329782476946,0.7161098388951869,CCCCCCCCN(CCCCCCCC)CCCCCCCC,0
+826,0.3833090657778553,0.04810924488245977,0.9256341363851552,0.8442392169828716,0.952730145208166,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O,1
+2899,0.3812909548873713,0.02985954514917749,0.6716240987153574,0.6921393740517711,0.5163127876366326,OCCCCCCO,1
+31,0.5295174826354536,0.04982557105942009,0.8373173668983941,0.3151592973484726,0.7403687451493709,C(C1CO1)N(CC1CO1)c1ccc(cc1)OCC1CO1,0
+2062,0.5291364647445254,0.05059737813303239,0.798120891971273,0.8442392815693003,0.7269435912337657,Cc1cc(ccc1)OC(=O)NC,0
+2764,0.9965040942219048,0.02861649894059637,0.9012398150602025,0.9967278711990653,0.9815541082887709,OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,0
+222,0.5611324913895239,0.08747367043540516,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
+2682,0.5307229352965086,0.03809836895503926,0.8192404277822304,0.8446389728831996,0.7192027432677522,O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1,0
+2496,0.5288106591713948,0.05294237129885293,0.8396258114394423,0.6921579547206822,0.7531915794448132,Nc1cc(Cc2cc(N)ccc2O)c(O)cc1,0
+1054,0.3832923593506212,0.03387566191934105,0.7297649316130721,0.8442387250148848,0.7188341102578217,CCCCCC(=O)CCCCC,1
+2685,0.9952324361755069,0.20788785158944956,0.871753507364397,0.9955202001361994,0.9559673429613113,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F,0
+1249,0.3846220115564014,0.20167293008773968,0.7431530769689635,0.8444046994222885,0.7192556770891343,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,1
+1531,0.5290352567782768,0.057707313399755156,0.8623756878607618,0.844239457004718,0.7605457558997477,CCOc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O,0
+1852,0.38199375322969376,0.08702470356170322,0.8154480320266533,0.3152831679933198,0.7514398633363715,COc1ccc(cc1Cl)OC,0
+2215,0.2765349896971898,0.08685083759563816,0.8899341326973828,0.12987843277300418,0.9534897971398523,ClC(c1ccccc1)(c1ccccc1)c1ccccc1,0
+2191,0.3828706611120496,0.3188970749799231,0.8368910089651846,0.31568977082353045,0.7526418053078022,Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C,1
+2219,0.2783241211950678,0.09205354352246947,0.9342620900179216,0.11806416518586063,0.9830035418766031,ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl,0
+2415,0.5318920139383851,0.05340567715716932,0.8706936831223528,0.3895485249421171,0.7653819272831153,NC1=NCC2c3ccccc3Cc3ccccc3N12,0
+2438,0.5296559967228935,0.02251798069152683,0.7679607448629481,0.3894780291183272,0.716102416309551,NCCN1CCNCC1,0
+3091,0.5302551807595655,0.20591789991763682,0.8142774841480539,0.2424441885339114,0.7550084067586456,Sc1[n]c2ccccc2[s]1,0
+477,0.5305271758330687,0.08705376354063754,0.8501791243733008,0.84467496011089,0.9509304289603621,CC(C)(OC(=O)c1cc(ccc1Cl)N=C=O)C(=O)OCC=C,0
+2678,0.38348845853750557,0.08886787716909034,0.8800910169721599,0.8444029863433415,0.7739170866431052,O=C1c2ccccc2C(=O)C(Cl)=C1Cl,0
+182,0.3842530350890798,0.04257631383220434,0.7463975514599532,0.8442390966447715,0.7394774566503229,CC(=C)C(=O)OCCCC,1
+1311,0.38427513638868893,0.05071167252761333,0.8180224650158304,0.8442394219071783,0.7573199966952294,CCCCCCOC(=O)c1ccccc1O,1
+692,0.5327351356959515,0.050771487622920386,0.8169715613326036,0.695701644598352,0.9499944301746357,CC(Cc1ccccc1)(C=C)C#N,0
+1437,0.9973471600609574,0.20786229923527394,0.9563059494145212,0.9975187080633092,0.9939795960961605,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2461,0.5534605844172176,0.019241879677642626,0.7103878615003509,0.38954533371024613,0.7209332760645926,Nc1[nH][n]c[n]1,0
+1211,0.38111513605910297,0.03527011069717839,0.7095162695810338,0.6919809200843252,0.5239683405887187,CCCCCCCCCCCCCCCCCCCCCCCCO,1
+1059,0.3851596711122598,0.03546416911570477,0.7733357285769296,0.8442398723511575,0.7191226749577747,CCCCCC(COC(=O)OCC(CCC)CCCCC)CCC,1
+995,0.3811210578921669,0.05099910873927099,0.8306200409290734,0.691997570060198,0.7400928705650297,CCCC1CCC(CC1)c1ccc(O)cc1,0
+1040,0.3840986369381114,0.32175368138127497,0.8090807244538178,0.8439891226040512,0.9522263778290659,CCCCC(CP(O)(=O)OCC(CCCC)CC)CC,0
+1095,0.5296273253917354,0.20787404889071676,0.7856374011279744,0.8451987277785618,0.9544676133694747,CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCS(O)(=O)=O,1
+758,0.5302309761104151,0.03346471971529913,0.8571416939350018,0.8444039356108066,0.9521019706512137,CC1(C)C(=O)N(CO)C(=O)N1CO,1
+1717,0.5309078570760062,0.03783326913918944,0.8154480320266532,0.8442391745196005,0.7573133252500278,COC(=O)c1[n]cc[n]c1N,0
+436,0.38112156465973657,0.05534051481938751,0.8653862397696893,0.6919977471881786,0.9510815056370199,CC(C)(C)c1ccc(cc1)-c1cc(c(O)cc1)C(C)(C)C,0
+572,0.039249750104058734,0.03937966161349432,0.6797461866305621,0.24377990178423967,0.7142925524805446,CC(C)CC=C,0
+1100,0.38432391216707007,0.041341114383854904,0.8113529193000797,0.8442400310628639,0.9501927319315023,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(CO)CO,1
+1933,0.5379597922993513,0.03420614702697833,0.8178674420643953,0.9946942482951939,0.766609435731825,Cc1[n]cc([n]1CCO)[N+]([O-])=O,0
+2851,0.5290228246475506,0.053021791409620045,0.8899341326973828,0.6919600983751172,0.9534587662866619,OC(C1CCNCC1)(c1ccccc1)c1ccccc1,0
+1213,0.5286336356782781,0.03435948093376068,0.7067445223630443,0.3894787575474473,0.522584907611828,CCCCCCCCCCCCCCCCCCCN,1
+1283,0.5297181064240264,0.031464269263499434,0.7059279565365553,0.11079312280884016,0.7142943113086204,CCCCCCCCN(C)C,1
+2239,0.27652235358746236,0.08636762751079324,0.7679607448629481,0.1280760412293099,0.7217549317837708,ClCCc1ccccc1,0
+199,0.3842536380514767,0.05024994984526038,0.7822338223275417,0.8442392089885051,0.7395036477356352,CC(=C)C(=O)OCc1ccccc1,1
+2112,0.5286359553842992,0.05094829424830899,0.8102092561173377,0.3895382483527474,0.7514238036608141,Cc1ccc(OC)c(N)c1,0
+2035,0.3811209170766121,0.05322273101773933,0.8585825619158938,0.6919973535860311,0.9507406684738534,Cc1cc(c(O)c(C)c1)C(C)(C)C,0
+1119,0.38111450443484207,0.03495567351975909,0.7470477329662547,0.6919806161609754,0.7160943125953911,CCCCCCCCC(CO)CCCCCC,1
+2100,0.5302529628489969,0.04689374291560361,0.7840535964297174,0.2432342103100308,0.7231588383561472,Cc1ccc(CC)c[n]1,0
+1962,0.5318531096525727,0.053057223756738825,0.8602657945916532,0.8447361675698943,0.7610051809553637,Cc1c[n](C2CC(OC(=O)c3ccc(C)cc3)C(COC(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O,0
+939,0.38112068777832286,0.05092904698277195,0.8154480320266532,0.6919973293021133,0.756781221395199,CCC(C)c1ccccc1O,0
+3064,0.3811202995054179,0.04934716125570404,0.7508222412764073,0.691997234395425,0.7209092310151618,Oc1ccccc1,1
+733,0.38207827279699647,0.027237494360192238,0.749657045899975,0.6921329686241917,0.7160336605347329,CC(O)COC(C)COC(C)CO,0
+1972,0.3811207506238121,0.2249834396199984,0.824527572575494,0.6919972166614827,0.7635484990364546,Cc1cc(Br)c(O)c(Br)c1,0
+114,0.38425446842946487,0.22583109810690777,0.8694365504323949,0.8442393496888438,0.7822190123997069,C=CC(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br,0
+2791,0.38458179530899406,0.034018296029913964,0.7147274373120511,0.8444083361768875,0.7183315975158033,OC(=O)CCCCCCCCCCCCCCC(O)=O,1
+153,0.27653900291721056,0.08701662354434303,0.7840535964297174,0.24378890579028864,0.7231820175331362,C=Cc1ccc(Cl)cc1,0
+1148,0.38425992392672503,0.09077548035160321,0.8711889798628223,0.8442395187048908,0.7822495024539722,CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+2034,0.5286364442470943,0.2079046157673643,0.8563066697468786,0.8451421523095564,0.9556469125798701,Cc1cc(c(N)cc1Cl)S(O)(=O)=O,0
+1709,0.384291509930871,0.20063827719387012,0.7038691215554551,0.8442389520551967,0.7188203537077601,COC(=O)CCS,1
+884,0.38425517673216714,0.03539239641458353,0.8036264226912286,0.8442392593082142,0.7369175216672055,CC1CCCCC1OC(C)=O,1
+18,0.3816656109833705,0.22563818333027374,0.8470326453534013,0.3147137946341926,0.7562417771398892,Brc1cc(Br)c(cc1)Oc1cc(Br)c(Br)cc1Br,0
+2772,0.38426765488217063,0.0870425023644793,0.824740336170822,0.8442424779852569,0.7588473313620174,OC(=O)C(O)c1ccccc1Cl,0
+1597,0.5297179832567056,0.019075701004581558,0.6797461866305621,0.6919802247084763,0.7142917987575843,CN(C)CCO,1
+551,0.38423680318486086,0.05047007595453695,0.9265842582645544,0.8442426286210463,0.954855717096791,CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(O)=O,0
+2204,0.38165592867658127,0.09447865276766493,0.8059427545459553,0.31455072363144954,0.9510181762796542,ClC(Cl)(Cl)C(Cl)COCC(Cl)C(Cl)(Cl)Cl,0
+2907,0.5297226213005692,0.03719798081347142,0.8413799457986275,0.8444046472076543,0.7482849945266399,OCCN(CCO)C(=O)C1CCC(CC1)C(=O)N(CCO)CCO,0
+2094,0.5327506670993905,0.04781507973900023,0.8102092561173377,0.6957095645475375,0.7514625810622028,Cc1ccc(C#N)c(O)[n]1,1
+689,0.3811140421564758,0.05040189758165914,0.7814469626991264,0.6919804236392324,0.7225861737064105,CC(CO)Cc1ccccc1,1
+1130,0.032747308470898684,0.03285569775393954,0.6939587569480274,0.08981031070207371,0.5196594845492032,CCCCCCCCCCCC,1
+95,0.9952314167914529,0.22477623261193835,0.7773832130211163,0.995518198977106,0.95069397442301,C=C(Br)C(F)(F)F,0
+1325,0.38485091185598286,0.321389972738002,0.806547306857757,0.843987148287606,0.952445119464084,CCCCCOP(=O)(OCCCCC)OCCCCC,0
+1205,0.03739926539389993,0.037523052042367055,0.712286280751587,0.08985069913882979,0.5270414251583145,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
+1555,0.38112046969063407,0.05058992542293239,0.7862437289998444,0.6919973095057732,0.7264108024410071,CCc1cccc(O)c1,1
+1428,0.5607952427497365,0.20496002580406925,0.8480655131707899,0.6957023862626148,0.7665562105387899,CCN(CCC#N)c1ccc(cc1)/N=N/c1[n]c2cc(Cl)cc(Cl)c2[s]1,0
+982,0.38329299184217414,0.03142771908523462,0.6797461866305622,0.8442387207725695,0.7179508187642851,CCCC(C)=O,1
+504,0.38329318825280634,0.04433424226736632,0.7147274373120511,0.8442388305143764,0.72426735063111,CC(C)=CC(C)=O,1
+2552,0.5378321697046999,0.05151099167928208,0.8252681738598681,0.9946942690652472,0.7519785840696531,Nc1ccc(cc1C#N)[N+]([O-])=O,0
+970,0.38171347779470466,0.035126978016661925,0.8427688819076388,0.6919803068833505,0.9501952131746317,CCC1(CO)COC1,0
+1837,0.5535635045149996,0.0517945666765644,0.8942874946694715,0.8445695306985248,0.77762678085557,COc1ccc(cc1)-[n]1[n]c(c2CCN(c3ccc(cc3)N3CCCCC3=O)C(=O)c12)C(=O)OCC,0
+532,0.5679871726158052,0.055534569925390964,0.862358988381648,0.8444049597896295,0.7626189060388079,CC(C)C(C(=O)OCc1ccccc1)N(Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1)C(=O)CCCC,0
+412,0.38112142399633386,0.05413220976636618,0.8900621911429829,0.6919975913709092,0.9515116564623299,CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+279,0.560785398718934,0.22477393358883352,0.8577184816201677,0.9946948697943199,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
+1451,0.529021974621315,0.020639791171404076,0.6189721174939864,0.16467865192898187,0.5076207192431794,CCNCC,1
+2597,0.38462070551784455,0.05176823508828943,0.8481917916015103,0.8444041101331909,0.7618158540173707,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,1
+1961,0.5318498316304523,0.04332714620753364,0.8560366301688889,0.8444068112155547,0.760811104793087,Cc1c[n](C2CC(O)C(CO)O2)c(=O)[nH]c1=O,1
+3105,0.5607782306083218,0.08704742430317658,0.8632036724854826,0.9946945582770064,0.7715363754572208,[O-][N+](=O)c1cc(Cl)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
+2458,0.9952322011572119,0.20804723684575582,0.8662089405459653,0.9955196211133535,0.9557418396936475,NS(=O)(=O)c1ccccc1C(F)(F)F,0
+1397,0.5290218618884621,0.02581015660269037,0.6603220506568479,0.16463425247560362,0.5146261173731113,CCCNCCC,1
+1101,0.3843660108618283,0.04134907868248794,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
+2471,0.5286361645777276,0.22498617065143245,0.8776494778663999,0.38953753331764596,0.7764223531723204,Nc1c(Br)c2Cc3ccccc3-c2cc1Br,0
+2509,0.5288126992375011,0.20819729331716702,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
+3173,0.5629016160474967,0.05076907347482068,0.8069492529514048,0.2639475303918779,0.7539294870290607,c1cccc2[nH][n][n]c21,0
+1807,0.5320765572027573,0.049425315355184185,0.827297403983008,0.8442396054656689,0.7318853541478173,COc1cc([n]c(NC(=O)Oc2ccccc2)[n]1)OC,0
+1066,0.38435898297677573,0.039001000771405225,0.8157777659655361,0.8444032311370717,0.746853479066317,CCCCCC1C(CCC1=O)CC(=O)OC,1
+3112,0.5378235641813611,0.050127306360759016,0.8326644352332412,0.9946943786599312,0.7577989393072732,[O-][N+](=O)c1cc(O)ccc1NCCCO,0
+1811,0.3843205452996301,0.0511151578365055,0.8470375039289085,0.8442426070242093,0.7641397791638269,COc1cc(cc(OC)c1O)C(O)=O,1
+2858,0.3815152431839204,0.02495327777265305,0.6903736904571114,0.6923047623528821,0.7151786055267784,OC(CO)CO,1
+1026,0.3846201281142103,0.03576498617032975,0.7613005300571224,0.8444043427467993,0.7195789698508229,CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC,1
+717,0.381116019623136,0.03898321124632376,0.6603220506568478,0.6919661681016261,0.714319065306224,CC(O)C=C,1
+2024,0.3813508756799946,0.050873972458637895,0.8025770095358823,0.6921713961715231,0.7510724973590708,Cc1cc(O)c(O)cc1,0
+295,0.5327352631289517,0.03989660638953896,0.7447345932884527,0.8442393774148647,0.7197404599162215,CC(=O)OC(C=C)C#N,0
+2836,0.3842359005977172,0.08851922156293185,0.8284886942854307,0.8442423290730341,0.7661056714446693,OC(=O)c1cccc(Cl)c1Cl,0
+812,0.38360990837551423,0.04840258676018944,0.943828785328092,0.8444044965561874,0.9734420263229916,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1
+1261,0.38607233914370376,0.20820123570226162,0.8553317502976007,0.8454698705901034,0.956012430650116,CCCCCCCCCCCCc1cc(cc(c1)S(O)(=O)=O)Oc1ccc(cc1)S(O)(=O)=O,0
+2075,0.5297779210131592,0.051013323521404697,0.8315304356468205,0.8442393822707077,0.7569994299782152,Cc1cc(ccc1N(C)C)OC(=O)NC,1
+901,0.043576845110835816,0.04372107873550135,0.6603220506568478,0.11283752515445991,0.7209754410869574,CC=C(C)C,0
+2553,0.5288102797897878,0.0873974294826157,0.8462788423847414,0.38970727940429595,0.7530476010130278,Nc1ccc(cc1Cl)-c1cc(Cl)c(N)cc1,0
+1456,0.5334238851046593,0.08654645493606705,0.8196615718298959,0.24757943153941717,0.7314315917415921,CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1,0
+156,0.2765390131676897,0.08701999251065035,0.7862437289998444,0.24378887951462172,0.726430639944748,C=Cc1cccc(Cl)c1,0
+618,0.3846172829984318,0.03145744812686235,0.7532209481799723,0.8444035341435256,0.7205946960150068,CC(C)OC(=O)CCCCC(=O)OC(C)C,1
+2573,0.5288109243789418,0.05082719827493187,0.8061906871995269,0.38970931598577596,0.7516790456800813,Nc1ccccc1OCCOc1ccccc1N,0
+26,0.0,0.0,0.0,,0.0,C,0
+2181,0.5295263370620718,0.05087815502310189,0.8351123064694372,0.84423899253968,0.759058413053177,Cc1ccccc1N(CC)C(=O)/C=C/C,0
+2780,0.3847665557087505,0.32189438845887725,0.9070410040912401,0.844511380935054,0.95365705754917,OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(O)=O,0
+1183,0.03425105435761289,0.03436442084172092,0.7059279565365552,0.08982097594831165,0.5222897485482789,CCCCCCCCCCCCCCCCCCC,1
+2565,0.528635833732781,0.057106366507281736,0.8402925854613678,0.38953792687272915,0.7654490148963703,Nc1cccc2ccccc21,0
+319,0.3842545861281783,0.050309085028606815,0.772693653058011,0.8442393105409121,0.7218055022375744,CC(=O)OCCc1ccccc1,1
+1373,0.5290362231048786,0.20638109042557784,0.7564972372582831,0.8442393498842444,0.7213395679068186,CCCCSC(=S)NC(=O)OCCCC,0
+3024,0.38130040037935453,0.05249982639591777,0.8131426193340504,0.6921577064153009,0.7254291318325046,Oc1ccc(Cc2ccc(O)cc2)cc1,0
+1628,0.5329375089358757,0.05107817251863073,0.8638757802283044,0.8445737907139967,0.7662633642820732,CN(Cc1c[n]c2[n]c(N)[n]c(N)c2[n]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O,0
+888,0.3851676247109106,0.025672201934352212,0.734546904552529,0.8442393367524159,0.7202732135713774,CC1COC(=O)O1,1
+27,0.05000037979424565,0.05016587447367993,0.35736371865602556,0.4356827160462434,0.3096467702677381,C#C,0
+1757,0.5290376565815937,0.051317409208730624,0.8611721934701828,0.8444055216210153,0.9495239529081946,COCCCOc1cc(ccc1OC)C(O)C(CC(NC(=O)OC(C)(C)C)C1CC(C(C)C)C(=O)O1)C(C)C,0
+2246,0.5302589308214913,0.08924844828775524,0.8229284651304061,0.24242522346516718,0.7554516831095168,Clc1[n]c(Cl)c(Cl)cc1Cl,0
+583,0.38485718711482386,0.3213911708370574,0.837729631905565,0.8439874050748883,0.9524566344181475,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,0
+2167,0.054611466353153615,0.05479222312249582,0.8462503648124678,0.1291645396327337,0.7637326342188335,Cc1cccc(Cc2ccccc2)c1Cc1ccccc1,0
+2799,0.5297253739374446,0.025725772817202786,0.7899555911207397,0.8447405432443165,0.7220846832083354,OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
+1492,0.530254018482645,0.04734386786289646,0.826598037186054,0.8444036348876989,0.7443401104953979,CCOC(=O)c1cc(cc[n]1)C(=O)OCC,1
+1991,0.3855056268822157,0.20790433558315052,0.8449641442865439,0.8451420516936674,0.9556458787172581,Cc1cc(C)c(cc1)S(O)(=O)=O,0
+1874,0.5378161456843094,0.04970619369838153,0.8177359608420413,0.9946941744371547,0.7574434716837215,COc1ccccc1[N+]([O-])=O,0
+196,0.3843478594468639,0.04259039423139399,0.7481381813332817,0.8442393688253742,0.739482362756784,CC(=C)C(=O)OCCOCCOCCOCC,1
+2107,0.3811207765317137,0.05228837045434942,0.8460879048968516,0.6919973721954792,0.9507387802477152,Cc1ccc(O)c(c1)C(C)(C)C,0
+1458,0.5334209039244886,0.20194791899666326,0.8321707900222195,0.2475730185857433,0.9495181416965982,CCNc1[n]c(NC(C)(C)C)[n]c([n]1)SC,0
+2646,0.5305313877481623,0.08704685089445263,0.8805661655258977,0.8444042194762691,0.7755254212910319,O=C1N=C(C2C1=C(NC2=O)c1ccc(cc1)-c1ccccc1)c1ccc(Cl)cc1,0
+712,0.5327348360558348,0.03277486393828871,0.6603220506568478,0.6957117821907562,0.7143832997425799,CC(O)C#N,1
+2057,0.38423489872046357,0.05146785105550428,0.8015088924068288,0.8442423051795029,0.7415013020806622,Cc1cc(ccc1)C(O)=O,1
+2325,0.5333370642600794,0.06321317481920274,0.8693578318915325,0.8447437761011416,0.9502134288060211,N#CC(=C(c1ccccc1)c1ccccc1)C(=O)OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0
+22,0.09629632838741076,0.2259690826326498,0.8730520833633124,0.11764660352812831,0.775570417048077,Brc1ccc(-c2ccc(Br)c(Br)c2Br)c(Br)c1Br,0
+2796,0.38457882869568527,0.20166772634905294,0.7147274373120511,0.8444077642721468,0.7183237093674038,OC(=O)CCSCCC(O)=O,1
+956,0.3820227183521805,0.035942931366471254,0.8229284651304067,0.6924589663838134,0.9505343132782407,CCC(COCC(CO)(CO)CC)(CO)CO,0
+1287,0.38425342195864287,0.038770150455763264,0.7202008440391837,0.8442392281421767,0.7188605770942512,CCCCCCCCOC(=O)C=C,1
+1366,0.532263143928819,0.06312027291087241,0.9302952346475838,0.8445708654632016,0.7988889879335961,CCCCOCC[n]1c(=N)c2c(c1=O)c(N)c1c(c(=O)c3ccccc3c1=O)c2N,0
+2048,0.5607748351810198,0.20790867509149635,0.8832034396311501,0.8452684488761661,0.9556522930684522,Cc1cc(c(cc1Cl)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
+1028,0.38425546034438884,0.03544763075726726,0.7593183100262778,0.84423954696734,0.7189697177873096,CCCCC(COC(=O)CCCCCCCCCCCCCCC)CC,1
+2210,0.2778231209551403,0.22476430877224768,0.6189721174939861,0.011673611417401752,0.7133708240361367,ClC(Cl)Br,1
+325,0.38499311670107206,0.060534548138254596,0.9050699933257392,0.8445691347120783,0.7841689966549099,CC(=O)Oc1c2c(cccc2cc2cccc(OC(C)=O)c21)OC(C)=O,0
+2724,0.5298155421417041,0.3215233188352588,0.8460693313673516,0.8439865677779326,0.9535811349074359,O=P1(NCCCO1)N(CCCl)CCCl,0
+2601,0.3842541647081297,0.05138862436879221,0.8031629137556184,0.8442393034397904,0.7412309574321468,O=C(OCc1ccccc1)c1ccccc1,1
+2702,0.38337507218602473,0.05078378113907217,0.8260070933773529,0.8443212640178124,0.7518160467114471,O=Cc1cc2OCOc2cc1,1
+219,0.5611343673661486,0.08747808302993482,0.8551200637935688,0.844736640012371,0.7543688602732462,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(cc1)OCC)C(C)=O)C(=O)Nc1ccc(cc1)OCC,0
+669,0.3833014576585114,0.03519520592465991,0.7644923682097027,0.8443213517862675,0.9495121809563414,CC(CC=O)CCCC(C)(C)O,1
+765,0.3811162107479227,0.043734898086658314,0.8862432765949236,0.6919662064984985,0.9733057141862298,CC1(C)C2CC(O)C1(C)CC2,1
+1049,0.9947892303883625,0.05640107474026662,0.8685724101916202,0.9951715538622208,0.764640213337663,CCCCC1COC(OC1)c1ccc(cc1)-c1cc(F)c(cc1)-c1cc(F)c(F)c(F)c1,0
+519,0.38111873905787563,0.05375407373668656,0.7773832130211161,0.6919599669702322,0.9497563879800204,CC(C)=CCCC(C)(O)C#C,1
+1608,0.5301149331770296,0.05564295515137768,0.9162738593924159,0.8442398133201245,0.9537528923431585,CN(C)c1cc2C(=O)OC(c2cc1)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0
+2556,0.5288399755713322,0.06700659675978254,0.9583104474277279,0.8444047107129469,0.7960808605952243,Nc1ccc2c(-c3ccc4c5c3c(ccc5c3ccc5c6c3c4ccc6-c3ccccc3C5=O)C2=O)c1N,0
+2974,0.5323208723742949,0.20483667254725724,0.7838869961866185,0.6920326095701745,0.752367261005993,O[n]1ccccc1=S,1
+1658,0.5298049519840662,0.01403217873666307,0.6903736904571112,0.8442388409330603,0.7188092920536299,CNC(=O)NC,0
+1154,0.5295247283356672,0.03371021052541734,0.7799621913178424,0.8442393836032402,0.7385481109483065,CCCCCCCCCCCCCC(=O)N(CCO)CCO,1
+129,0.3842534898013241,0.03819115023995451,0.7778144405082665,0.8442391823507749,0.7189635634211772,C=CCOC(=O)CCC1CCCCC1,1
+150,0.052616321688122136,0.05279047479108889,0.7939132672310636,0.24400862451837793,0.7268413586559981,C=Cc1cc(ccc1)C=C,0
+2810,0.38423649450494324,0.08891138469572879,0.8463444951107187,0.8442423569647712,0.7728907706129733,OC(=O)c1c(Cl)c(Cl)ccc1Cl,0
+154,0.052542768456105504,0.05271667810755054,0.7913175377868524,0.24400816679256934,0.7235728760472193,C=Cc1ccc(cc1)C=C,0
+277,0.529105631027456,0.207904600852449,0.859270208834369,0.8451983782039736,0.955619336787618,CC(=O)Nc1cc(cc(N)c1O)S(O)(=O)=O,0
+168,0.5290327813360123,0.042655729598015946,0.7564972372582828,0.8442388328452743,0.7396050695876014,CC(=C)C(=O)NC(C)C,0
+732,0.3842754620561979,0.03869989474526514,0.7274668836213798,0.8442392422820864,0.7189291050594827,CC(O)COC(=O)C=C,1
+1274,0.5358987510759285,0.05166905873043304,0.8206468073640065,0.8446535959949093,0.7514589003482166,CCCCCCCCCCc1ccc(O)c(CN=O)c1,1
+2029,0.3811205293480686,0.2019625704882122,0.8102092561173377,0.69199734192318,0.7514238036608132,Cc1cc(O)ccc1SC,0
+1489,0.38427860163394856,0.08649914785731161,0.6797461866305622,0.8442390063111558,0.7179508187642848,CCOC(=O)Cl,1
+1118,0.3832934358294149,0.033102085770821965,0.7059279565365553,0.8442388753524832,0.7179534212249863,CCCCCCCCC(C)=O,1
+1801,0.5327455042679037,0.08774671781334364,0.8400404494886825,0.8442391981628845,0.7558888764404135,COc1cc(NC(=O)CC#N)c(Cl)cc1Cl,0
+1990,0.5607735742692905,0.05756695067703699,0.8626532496767875,0.6919977992828894,0.7715143978854943,Cc1cc(C)c(cc1)/N=N/c1c(O)ccc2ccccc21,0
+2607,0.383579305326641,0.05593093241934066,0.8517404345641983,0.8444045702632599,0.7515476675638285,O=C(c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)Oc1ccccc1,0
+2001,0.3834898667682305,0.2021986156673981,0.8885889196607766,0.8444037419517059,0.7817140833189977,Cc1cc(Cl)c(C)c2c1S/C(=C1/Sc3c(C/1=O)c(C)c(Cl)cc3C)/C2=O,0
+743,0.5329451712842919,0.05296429745891634,0.8382103354180609,0.695884416795681,0.748563479693154,CC(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,0
+1316,0.27578779470173886,0.6264864298915909,0.806547306857757,0.09005957876461959,0.9499674217448447,CCCCCC[Si](Cl)(CCCCCC)CCCCCC,0
+1720,0.5286366869289498,0.05182575436465248,0.8394460542731342,0.8444036027259212,0.7578323384395932,COC(=O)c1cc(N)c(cc1)C(=O)OC,0
+267,0.5297502991144349,0.05170099933914157,0.8874406085812527,0.844403346302828,0.7602596451161937,CC(=O)N1CC(=O)N2CCc3ccccc3C2C1,0
+2769,0.38473136549471576,0.02519162827340604,0.7147274373120511,0.844430532215273,0.7390772886426099,OC(=O)C(O)=O,0
+2453,0.5460453533203236,0.20474677163373234,0.6603220506568478,0.39005838805986703,0.7179396955436558,NNC(N)=S,0
+967,0.3811161456904246,0.05040001364469132,0.7913175377868524,0.6919662307844854,0.7396144323292853,CCC(O)c1ccccc1,1
+2139,0.38319365559703034,0.204642570657741,0.799089567606983,0.844006471483026,0.7409308013048543,Cc1ccc(cc1)S(O)=O,1
+1180,0.38436624854234225,0.035263790465058065,0.8375331943641291,0.8442401028305422,0.7498787815583757,CCCCCCCCCCCCCCCCCC(=O)OCC1OCC(O)C(O)C1O,1
+2475,0.5286360022625853,0.08841536943643047,0.824527572575494,0.38953700037598626,0.763548499036455,Nc1c(Cl)cc(Cl)cc1Cl,0
+2880,0.38231640857197347,0.034621665289046144,0.8229284651304067,0.6927774612642953,0.9505343132782407,OCC(COCC(CO)(CO)CO)(CO)CO,0
+1681,0.5291017294915568,0.2078753173181,0.8681815848314486,0.8451376520819212,0.9558649242782322,CNS(=O)(=O)c1cc(OC)c(N)cc1OC,0
+2649,0.5297261305488523,0.05291264752486746,0.8963825732997043,0.84440403912785,0.9537058373199615,O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1,0
+1236,0.3973954144599068,0.03560422760686144,0.7521657948773293,0.8444053702742793,0.7194607294619904,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,1
+1760,0.3842843277239103,0.02306113650352526,0.6968077282377033,0.844239185733296,0.7179520830122254,COCCOC(C)=O,1
+48,0.38423412519659594,0.040557674124944376,0.6797461866305622,0.8442422078030236,0.7180221059154657,C/C=C/C(O)=O,1
+2261,0.27693006300584067,0.08839164492674134,0.799089567606983,0.1137290961353721,0.7306881852934718,Clc1cc(Cl)cc(Cl)c1,0
+2413,0.5327476381282952,0.03911373902892068,0.7683496833734405,0.6957013504586633,0.9500936186145152,NC1(CC1)C#N,1
+2168,0.528635698660795,0.05196435718037329,0.8090074830168518,0.38953766783200905,0.7630870132144988,Cc1cccc(N)c1C,0
+1091,0.5327359465920045,0.22498662282472465,0.8424737912872179,0.8442395341752118,0.763955587214113,CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N,1
+2423,0.5286331590060511,0.02639069832996721,0.6797461866305622,0.8442421519803776,0.7179508187642851,NCCC(O)=O,1
+2508,0.5288126992375011,0.20819729331716702,0.8634135030533118,0.8454689023721254,0.9560439207055064,Nc1cc(c(cc1)/C=C/c1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,0
+2238,0.382506196866812,0.08659923056338276,0.6797461866305619,0.31546307404270124,0.5174982171112961,ClCCOCOCCCl,1
+2042,0.5607746215758453,0.20790817537413991,0.8820194113093708,0.8452683555218636,0.9556516758977365,Cc1cc(c(cc1)/N=N/C1c2ccccc2C=C(C1=O)C(O)=O)S(O)(=O)=O,0
+2063,0.3848588799452872,0.32139119792945386,0.853166353942037,0.8439873947352687,0.9524619428091864,Cc1cc(ccc1)OP(=O)(Oc1cc(C)ccc1)Oc1cc(C)ccc1,0
+2443,0.5291018989638356,0.05018094863795591,0.7707046681041195,0.3894782987481703,0.7217564301055625,NCCNCc1ccccc1,0
+845,0.5607818068316628,0.05059665328798724,0.8432865035690159,0.8442391497928345,0.7563664960942945,CC1=NN(C(=O)C1/N=N/c1ccccc1)c1ccccc1,0
+1318,0.5327355908515137,0.054831155822448574,0.8328070186902354,0.695702231998788,0.742637301233415,CCCCCCc1ccc(cc1)-c1ccc(cc1)C#N,0
+3004,0.38332800812297485,0.05292373443957521,0.8445781776555259,0.8442392248555428,0.7600689632723784,Oc1cc(O)c(cc1)C(=O)c1ccccc1,0
+2919,0.3846972403070419,0.05147134842438017,0.8235950036987747,0.8444042832466525,0.7425554613872042,OCCOC(=O)c1ccc(cc1)C(=O)OCCO,1
+2988,0.3856596073724483,0.20790682441743458,0.9157467436360917,0.8452674802694775,0.9556521996851726,Oc1c(cc2c(C(=O)c3ccccc3C2=O)c1O)S(O)(=O)=O,0
+539,0.53025495847261,0.031052344827286804,0.7840535964297177,0.8444039838827497,0.7367186808950034,CC(C)C(NC(N)=O)NC(N)=O,1
+1888,0.3832852602197816,0.20192513750930652,0.6439471700538358,0.8443210178956702,0.5131972991229187,CSCCC=O,1
+2871,0.3880609632213039,0.03921075293560311,0.8937571944032263,0.6952041590227911,0.7619973318350703,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC(OC2CO)C1O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
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+1515,0.3821875729989288,0.32852051202930305,0.7773832130211159,0.31492028231130753,0.9522195428062965,CCOP(=S)(Cl)OCC,0
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+96,0.09338368726492119,0.22477726613630933,0.7840535964297177,0.24227717909233484,0.7408386996901534,C=C(Br)c1ccccc1,0
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+2487,0.5288162846799644,0.2082075986743273,0.9403504922848636,0.8458559613998629,0.9560630932139295,Nc1c2c(c(cc1S(O)(=O)=O)-c1cc(c(N)c3c1C(=O)c1ccccc1C3=O)S(O)(=O)=O)C(=O)c1ccccc1C2=O,0
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+928,0.2765278330657521,0.08654050716919703,0.6603220506568478,0.08995757602823182,0.7142801443688657,CCC(C)Cl,1
+465,0.5307242831343042,0.052199248498321194,0.8611946555319876,0.8446389750308123,0.9513303132451978,CC(C)(N=C=O)c1cc(ccc1)C(C)(C)N=C=O,0
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+2197,0.2767202358987766,0.08718825030195104,0.6189721174939864,0.11838392463643946,0.5269177444671713,Cl/C=C\CCl,0
+2829,0.38457978848734387,0.05144276013013249,0.8142223601261476,0.8444079249964322,0.742173839281851,OC(=O)c1ccc(cc1)C(O)=O,1
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+1561,0.2765162798168479,0.08620663777974591,0.35736371865602556,0.08864085937210778,0.26237245419632776,CCl,0
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+2795,0.38423393512694526,0.20063810361806383,0.6797461866305621,0.8442421245440821,0.7179508187642842,OC(=O)CCS,1
+2387,0.52864435373789,0.08636477324288028,0.6603220506568478,0.8442392564637791,0.7179396955436564,NC(=O)CCl,1
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+36,0.3816539452861778,0.05125964294247504,0.7840535964297174,0.31455259304353056,0.7222502676914105,C(OCc1ccccc1)c1ccccc1,0
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+3078,0.5296911710874386,0.2047447648850405,0.7990895676069828,0.16750682523586377,0.7244306688704346,S=C(Nc1ccccc1)Nc1ccccc1,0
+209,0.38112055943349743,0.05208632778006195,0.7990895676069827,0.691997370846629,0.7409308013048537,CC(=C)c1ccc(O)cc1,0
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+1566,0.5328303622512212,0.020580914884699986,0.7564972372582828,0.5421612123778728,0.7384744689744823,CN(C)C(=N)N=C(N)N,0
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+1413,0.5286328160480616,0.019303595714899535,0.5053886176234343,0.38947829821668634,0.47833658529937917,CCN,1
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+1573,0.5332430443010931,0.0423696042790489,0.8210587461407668,0.84423909225095,0.9507086248834535,CN(C)C(=O)Nc1cc(o[n]1)C(C)(C)C,1
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+2012,0.5286356986541105,0.05179337599120065,0.8025770095358823,0.3895376654255097,0.7510724973590708,Cc1cc(N)c(C)cc1,0
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+3122,0.5378307766039474,0.20787785183323826,0.8678037558760441,0.9946948635560862,0.9558443755688617,[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1,0
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+2188,0.38112043950426866,0.05064403528895889,0.7838869961866185,0.6919972157007369,0.7506133532833198,Cc1ccccc1O,1
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+1906,0.5302092214247214,0.024833380131021487,0.7798813458326882,0.6921395371455338,0.9497387970555328,C[N+](C)(CCO)CCCO,1
+2402,0.5286344068491475,0.027416074052240114,0.7336251309521543,0.8442423117717743,0.73773781302796,NC(CO)C(O)=O,1
+1120,0.3846283470847265,0.03984445677370119,0.7687676903356611,0.8444058458483694,0.7196211072156926,CCCCCCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC)CCCCCCCCCC,1
+1986,0.5286356979227502,0.05181938180870099,0.8025770095358823,0.38953767686097107,0.7510724973590708,Cc1cc(C)c(N)cc1,0
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+56,0.5305014713456684,0.023941267888559603,0.6189721174939864,0.8443212844932397,0.52764040335719,C/C=N\C=O,0
+333,0.3836901580627283,0.20328015479448674,0.8681247393639466,0.8445707389991504,0.7558852927004528,CC(=O)c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccc(cc1)Sc1ccc(cc1)C(C)=O)c1ccc(cc1)Sc1ccc(cc1)C(C)=O,0
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+2692,0.5309277944774422,0.32784206356735807,0.8533473253094331,0.8448072628110572,0.952463236544284,O=C=Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N=C=O)Oc1ccc(cc1)N=C=O,0
+592,0.38425361128263,0.08654965664321368,0.7528664876490262,0.8442390347140794,0.7378160362881235,CC(C)COC(=O)C(C)Cl,1
+2516,0.5286362068960857,0.08703003086037131,0.8192404277822307,0.844242356404602,0.7516018825217333,Nc1cc(ccc1Cl)C(O)=O,0
+322,0.39846199577215957,0.022732587014407724,0.6603220506568478,0.844239247806482,0.7179396955436564,CC(=O)OO,1
+1775,0.3849080649008516,0.3213906770976516,0.8557055422430175,0.8439871357270474,0.9524491659868825,COP(=O)(O/C(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl)OC,0
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+2262,0.27673443951090126,0.08771544566696032,0.7773832130211159,0.12320949743064138,0.7259847540257781,Clc1cc(Cl)ccc1,0
+51,0.3842344542605356,0.04480140776062491,0.6968077282377033,0.8442422780634578,0.7180242638617167,C/C=C/C=C/C(O)=O,1
+871,0.3849831283679328,0.04506071935640238,0.8450773999302628,0.8444038828381593,0.7520337133274754,CC1CC2C(CC=1)C(=O)OC2=O,0
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+2218,0.27822514508346874,0.09196654832737172,0.9445812252601349,0.11807742737692292,0.9830092350186626,ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl,0
+1306,0.528632902406402,0.030129344379192236,0.6603220506568479,0.3894778170004076,0.5146261173731113,CCCCCCN,1
+2716,0.38485161344006036,0.32139180004795836,0.8162179722764126,0.8439871230078628,0.9524458613698662,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,0
+634,0.05720953490827929,0.05739889094275841,0.843182044765523,0.126960477126931,0.7545916365913116,CC(C)c1cc2ccccc2cc1,0
+2947,0.38410020665319466,0.32176282026051223,0.898510265904256,0.8439890526182081,0.9534291953042195,OP1(=O)Oc2ccccc2-c2ccccc12,0
+1713,0.5321109714804693,0.05110100832600689,0.8182763506958882,0.8442393654777975,0.7550632839213343,COC(=O)Nc1[nH]c2ccccc2[n]1,0
+1512,0.38431348849257274,0.023217163942977848,0.7074525425520785,0.8442393278415372,0.7179538684762607,CCOCCOCCOC(C)=O,1
+3106,0.5378233543746425,0.08737785650499186,0.8468355633058148,0.9946946310603155,0.758060452041606,[O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O,0
+1996,0.5323384184645361,0.04815002161336951,0.8399268315983012,0.8442406381400538,0.9495184205574282,Cc1cc(CC(C)CC(C)(C)C)[n](O)c(=O)c1,0
+269,0.5292315338274305,0.024464850032860086,0.714727437312051,0.8444030301309828,0.7183245568292197,CC(=O)NCCNC(C)=O,1
+281,0.5607880292494101,0.22477392175403954,0.8631185706268036,0.9948539967388341,0.7671665531468601,CC(=O)Nc1cc(ccc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)N(CC)CC,0
+1005,0.39719562579752976,0.03465659947686156,0.7983751896190555,0.8442392490242823,0.9497394038293806,CCCCC(CC)C(=O)OOC(C)(C)CC,0
+2980,0.3813046315247921,0.08986202583641795,0.875358763290788,0.6921579469404678,0.7760484439060781,Oc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(Cl)c(Cl)cc1Cl,0
+1077,0.5292107541758906,0.05109620223504896,0.8159958034405187,0.1658443185374424,0.7253323542779836,CCCCCCC(C)Nc1ccc(cc1)Nc1ccccc1,0
+611,0.529023871827274,0.028045333438278197,0.7147274373120511,0.16431390138661847,0.7168094581176356,CC(C)NC(C)C,0
+2137,0.5611295794457183,0.20847959115372094,0.9030344423389517,0.8457988132018379,0.956546807951569,Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1C)-c1cc(C)c(cc1)/N=N/c1c2c(ccc1O)cc(cc2S(O)(=O)=O)S(O)(=O)=O,0
+2891,0.3817297347452322,0.029586138188838207,0.7319513482760182,0.691980271144897,0.7160939694347823,OCC1CCCO1,1
+317,0.5607819203379694,0.22499009927647373,0.8485706458326939,0.9946950404352386,0.7642052412705259,CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+]([O-])=O,0
+2349,0.5327489110795618,0.20613198048988912,0.8171328715892193,0.6957012886112591,0.7550423332890969,N#CSCSc1[n]c2ccccc2[s]1,0
+1405,0.38196744021574247,0.026934149770956928,0.7383132106539324,0.6919664208813652,0.7154812026728458,CCCOCC(C)OCC(C)O,1
+2410,0.531803164880976,0.030628972280684064,0.7496570458999753,0.8442423949268105,0.7377595233255069,NC(N)=NCCCC(N)C(O)=O,1
+2129,0.3848152494738999,0.2094592456126737,0.826037796866572,0.8451371199194819,0.9556164404839578,Cc1ccc(cc1)S(=O)(=O)Cl,1
+997,0.029219599536196572,0.02931631256674272,0.6189721174939864,0.08992113661229814,0.5076207192431794,CCCCC,1
+1578,0.5297199058572195,0.031794212977212855,0.7939132672310637,0.6919802959477183,0.9508917132057606,CN(C)C(C)(C)CO,0
+1983,0.05332407268779882,0.053500568353468725,0.8229284651304061,0.11165126846580556,0.7554516831095168,Cc1cc(C)c(C)cc1C,0
+1910,0.5285437455968549,0.6270828404055111,0.799089567606983,0.1630613343353989,0.9509593347399404,C[Si](C)(C)N[Si](C)(C)C,0
+1478,0.3842929787780087,0.030544691793046252,0.7787396230048522,0.8442390507502602,0.7385416682898682,CCOC(=O)C1CCCO1,1
+1269,0.38111397495383814,0.032204174157288046,0.6903736904571112,0.6919803992624171,0.5190842506542316,CCCCCCCCCCO,1
+336,0.38329378818812154,0.08704353860538461,0.8102092561173374,0.8442388912464316,0.7571942322242586,CC(=O)c1ccccc1Cl,0
+719,0.3812954618367521,0.03031565702482958,0.7147274373120511,0.6921253402445076,0.7168094581176356,CC(O)CC(C)O,1
+2801,0.5290324695894046,0.05038950741845022,0.7969249687611881,0.8444055235070582,0.7412201670982326,OC(=O)CNC(=O)c1ccccc1,1
+482,0.02695148035325068,0.20342441651784887,0.7632499989519741,0.09099025722754897,0.9497363567325201,CC(C)(SC)SC,0
+989,0.5286331391350951,0.03401784186587142,0.7396650219051226,0.3894780354142985,0.7160909562045338,CCCC(CN)CCCCC,1
+1350,0.38425511884613606,0.04124574838029327,0.7329787018932332,0.8442394903326391,0.7188400881355229,CCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,1
+3067,0.38427595968533,0.05072843464707155,0.826598037186054,0.8442394187563518,0.7573581411835882,Oc1ccccc1C(=O)OC1CCCCC1,1
+978,0.02774811905922947,0.02783996168297498,0.5782266431315041,0.09040903362514444,0.4990038092811717,CCCC,1
+1831,0.38334244709211074,0.05077857726700846,0.8223933405820476,0.8443213006625649,0.7517934058073701,COc1ccc(C=O)cc1OC,1
+631,0.5378141615062817,0.026523712116358844,0.7147274373120511,0.9946940157454924,0.7373682436332522,CC(C)[N+]([O-])=O,0
+2498,0.5286359643882488,0.08887252912951688,0.8229284651304061,0.3895376555949074,0.7554516831095168,Nc1cc(Cl)c(Cl)cc1Cl,0
+929,0.5286338211232562,0.028846507407572775,0.6603220506568478,0.38943419980066485,0.7142801443688657,CCC(C)N,1
+1588,0.5297479677692523,0.02457188265095711,0.6903736904571112,0.3894778586269412,0.7142925859495466,CN(C)CCCN,1
+601,0.3821798851756628,0.3295915032135536,0.7913175377868524,0.31491913885332734,0.9522208065395115,CC(C)COP(S)(=S)OCC(C)C,0
+2785,0.3845786085276739,0.03104155000080533,0.714727437312051,0.844407710509214,0.7183245568292197,OC(=O)CCCCC(O)=O,1
+2677,0.38329333361807016,0.059821363557630014,0.911681530346596,0.84423902058099,0.7799999398149651,O=C1c2cccc3cccc(c32)-c2ccccc21,0
+1563,0.5286317327299117,0.0033160302316414536,0.35736371865602556,0.38965759956712553,0.26237245419632776,CN,1
+785,0.5290952968594653,0.03638622702049016,0.8555895553936463,0.38943401603732264,0.951205161940619,CC1(C)CC(N)CC(C)(C)N1,0
+2200,0.27832429645025414,0.09126426009154504,0.7632499989519741,0.02013348438794632,0.7447453959342575,ClC(C(Cl)Cl)C(Cl)Cl,0
+2329,0.5327530367975433,0.050489667273608874,0.8646068453422058,0.6957018519318039,0.7558516010330171,N#CC1CCCC2OCC(c3ccccc3)N21,0
+2583,0.3832934628847524,0.08787928222414398,0.8269757172899981,0.8442387651970846,0.7575958789047188,O=C(CCl)c1ccc(Cl)cc1Cl,0
+2009,0.38112074699517917,0.08701870392503358,0.8025770095358827,0.6919972483797359,0.7510724973590714,Cc1cc(Cl)ccc1O,0
+29,0.38250916708774785,0.053082828545904404,0.7707046681041195,0.3980889699195871,0.7161039369694646,C#CCCOC1CCCCO1,1
+1053,0.030179825386928094,0.03027971663872292,0.6439471700538358,0.08982525158490826,0.5120321964178712,CCCCCC,1
+2440,0.5294360131509612,0.02112920259120904,0.6857759541504093,0.3896438862912457,0.5183852403499001,NCCNCCNCCN,0
+697,0.27787176756972753,0.08895243241810857,0.7908148693946513,0.0896466114694702,0.7372568150445781,CC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(Cl)CCC(Cl)CCC,0
+2344,0.5334131025040856,0.03248485606612794,0.7632499989519744,0.6962386345193629,0.716536685387327,N#CCN(CC#N)CCCN(CC#N)CC#N,0
+3026,0.38112060661757763,0.0870118517066304,0.7755101766658687,0.6919972670597012,0.7226892769871818,Oc1ccc(Cl)cc1,0
+2216,0.2782373543974126,0.09239741309419225,0.8491647063705624,0.07950942183847007,0.9522362957740409,ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,0
+2374,0.5454419302465028,0.20848815197460357,0.8895068955228517,0.8459001254901413,0.9562098034727358,N=C1C=CC2=CC(=CC(=O)C2/C/1=N\Nc1ccc(cc1S(O)(=O)=O)Nc1[n]c([n]c(NCCS(O)(=O)=O)[n]1)N(CCO)CCO)S(O)(=O)=O,0
+2212,0.2779341444405903,0.09019970202550653,0.8563137355312433,0.12566120673993839,0.7617163991779894,ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1,0
+2086,0.5316370940770545,0.05249853151150996,0.8428404007049332,0.8442406474705539,0.7581690712999151,Cc1cc2[nH]c(=O)[nH]c2cc1N,0
+2409,0.5338929451208805,0.025609181932381042,0.6797461866305621,0.6957031489268041,0.7210160021354193,NC(N)=NC#N,0
+369,0.5302106457289102,0.052328512313354225,0.8517571674328546,0.31482402540706755,0.9519510450743565,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc1ccccc1,0
+2178,0.38423490432778484,0.05160297030927796,0.8102092561173379,0.8442423048594108,0.75719423222426,Cc1ccccc1C(O)=O,1
+352,0.38423436199793537,0.03625675419858193,0.7773832130211163,0.8442421477898945,0.9506939744230102,CC(C)(C)C(O)=O,0
+455,0.5308236912723139,0.03756676104351364,0.8123563813552411,0.3147414336051685,0.9500898625088287,CC(C)(CN1CCOCC1)/C=N/CCCCCC/N=C/C(C)(C)CN1CCOCC1,0
+1481,0.3847672472515984,0.031807485279087055,0.7773832130211163,0.8445830487989809,0.7400283067095464,CCOC(=O)CC(=O)C(=O)OCC,1
+3061,0.38130027053595716,0.05721951442647444,0.8541910887936304,0.6921574096597974,0.7716750932734447,Oc1cccc2c1cccc2O,0
+120,0.3817128533290082,0.04084569761349377,0.8185333672198211,0.3145017817926248,0.739289548897463,C=CC1CC2OC2CC1,0
+1292,0.3861994596941316,0.2073659228292875,0.7579897417534687,0.8451425701318245,0.9544644071390063,CCCCCCCCOS(O)(=O)=O,1
+1443,0.5295235899854891,0.029566647055658257,0.7676385979930546,0.8442386714363992,0.7385498608942601,CCN1CCCC1=O,1
+1472,0.3846221804949157,0.08653490983900414,0.7883251068294722,0.8444036573010505,0.7470332290462938,CCOC(=O)C(Cl)C(=O)OCC,0
+3022,0.381120593343077,0.22498277833301533,0.8025770095358823,0.691997236812149,0.7510724973590696,Oc1ccc(Br)cc1Br,0
+94,0.055589886574008096,0.0557738817855688,0.8482220965046995,0.12662451253576387,0.7646260274735448,C1c2ccccc2-c2ccccc21,0
+767,0.3842557191145879,0.04376663544379,0.8923077462634343,0.8442393570060196,0.973308691247784,CC1(C)C2CC(OC(C)=O)C1(C)CC2,1
+287,0.5290345532245366,0.04973295133557809,0.8011361880642068,0.8442391261409647,0.7242512976500924,CC(=O)Nc1ccc(cc1)OCC,0
+597,0.5607763744285132,0.05092796467258248,0.8217073643960143,0.3153635604980797,0.7401260271283905,CC(C)COC(C)OCCN(CC)c1ccc(cc1)/N=N/c1ccccc1,0
+411,0.38130215872844975,0.2017448950956669,0.875358763290788,0.6921584059149487,0.951103047797395,CC(C)(C)c1cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)cc1O,0
+1686,0.3811111027883807,0.0022207508169924117,0.35736371865602556,0.6920304850292659,0.26237245419632776,CO,1
+1547,0.3811212538565103,0.053688274585150686,0.8803564959841298,0.6919975090027386,0.9511502578263181,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+2225,0.27797722599115193,0.09166862168971729,0.6603220506568478,0.10298623229199697,0.7209754410869574,ClC=C(Cl)Cl,0
+971,0.38255378115357797,0.03486608727753521,0.824527572575494,0.6919804120364405,0.9501901351976436,CCC1(CO)COCOC1,1
+2145,0.5286361896257499,0.05180915598565122,0.8228223707954923,0.844239186307645,0.7516279100325113,Cc1ccc(cc1N)C(=O)OC,0
+3010,0.38427671333470403,0.0508893431683336,0.8192404277822307,0.8442426124543618,0.7516018825217333,Oc1cc(ccc1O)C(O)=O,1
+2401,0.5607779679466289,0.05106791702529512,0.8369772673055613,0.844239774961929,0.769718572772386,NC(CO)C(=O)/N=N/Cc1ccc(O)c(O)c1O,0
+1683,0.5291270206996486,0.05067515541836626,0.8043809153280221,0.8442423436320936,0.740937706551815,CNc1ccc(cc1)C(O)=O,0
+762,0.38438001235349395,0.043002121434265406,0.8572396943171786,0.8442391705260128,0.9525360058209589,CC1(C)C2C(O)OC(=O)C12,0
+1666,0.5291339347154533,0.023362877874485877,0.6603220506568478,0.8442388405913934,0.7179396955436558,CNC(C)=O,0
+963,0.5286339167835674,0.028382316401365015,0.6903736904571112,0.6919802553302935,0.7151786055267791,CCC(N)CO,1
+236,0.3832930086752677,0.03977887886490811,0.6603220506568478,0.8442387771204558,0.7179770665414216,CC(=O)C=C,0
+174,0.38425416249297584,0.042634580415179424,0.7903492591832065,0.8442391554652329,0.7396228347823587,CC(=C)C(=O)OC1CCCCC1,1
+221,0.5611324913895239,0.08747367043540516,0.8553012387595716,0.8447359891160315,0.7556310002018326,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
+1444,0.5295137737692657,0.02947091543576119,0.7632499989519741,0.09574728873931745,0.7160908689159464,CCN1CCCCC1,1
+1310,0.5295182319224043,0.05381334929445358,0.8662832473105109,0.8444045028409854,0.7657160167201166,CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC,0
+1272,0.03361110100671971,0.2164798015078218,0.7080704273916115,0.08982304133100408,0.5231529425266285,CCCCCCCCCCSSCCCCCCCCCC,0
+1346,0.3850453585513933,0.03511201285923088,0.8442145473991884,0.8445690716668137,0.951158763305337,CCCCOC(=O)C(O)(CC(=O)OCCCC)CC(=O)OCCCC,0
+1922,0.5538549414939453,0.2247524807013681,0.8564219629718749,0.8444042874165418,0.7844143153514183,C[n]1c(C)c(NC(=O)C(C)Br)c(=O)[n]1-c1ccccc1,0
+2745,0.3833088394990263,0.20500309782817594,0.9359915274026849,0.8442405905210009,0.792660538164279,O=c1c2ccccc2c2ccc3[s]c4ccccc4c4ccc1c2c43,0
+431,0.3832861941889303,0.05205588004420708,0.8321707900222192,0.8443213136043468,0.950707883382374,CC(C)(C)c1ccc(CC(C)C=O)cc1,1
+568,0.5295853658858798,0.05291740116032373,0.858485412430525,0.8444046902625952,0.761605406329846,CC(C)CC(NC(=O)Cc1ccc(c(c1)OCC)C(=O)OCC)c1ccccc1N1CCCCC1,0
+2113,0.3811207792647897,0.052247960324762865,0.8449641442865432,0.6919973715594862,0.9507383306556243,Cc1ccc(c(O)c1)C(C)(C)C,0
+1501,0.5286468559982307,0.018978962838460123,0.6797461866305622,0.8442396761287776,0.7179508187642851,CCOC(N)=O,0
+1187,0.03443894558859517,0.03455293396795345,0.7067445223630443,0.08982253836696666,0.522584907611828,CCCCCCCCCCCCCCCCCCCC,1
+2700,0.38328632569481336,0.08776977061271007,0.8177359608420409,0.8443211928062517,0.7634224699731079,O=Cc1c(Cl)cccc1Cl,0
+1587,0.5297187826784957,0.055768664733354845,0.8617786060850069,0.12652639216502734,0.7645013430877908,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
+2739,0.9942767385949223,0.04045597335084761,0.8025770095358823,0.9946916027266786,0.7528697844119872,O=c1[nH]cc(F)c(=O)[nH]1,0
+1857,0.5378168887532087,0.05093192726220036,0.8404632498021493,0.9946944521782928,0.758054681385395,COc1ccc(cc1[N+]([O-])=O)C(O)=O,0
+2361,0.5327350443607517,0.051038667953280714,0.7840535964297174,0.6957093948083463,0.7232194779386515,N#Cc1ccc(O)cc1,1
+2228,0.27790341908505845,0.09033418528128179,0.6603220506568478,0.026081186771805598,0.7142801443688657,ClCC(Cl)Cl,0
+2749,0.530270912166348,0.04502100191596442,0.7508222412764073,0.8442402976216286,0.7244181922789384,O=c1cccc[nH]1,1
+274,0.5607902857355782,0.22477497924166168,0.8716896548173275,0.9948550673979923,0.7673818228099346,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(CC(=O)OC)CC(=O)OC,0
+827,0.5305058546379247,0.04482880692051261,0.9278673416802485,0.8444061560003453,0.9527421534842471,CC12CCC3C(CCC4=NC(=O)CCC43C)C1CCC2C(O)=O,0
+271,0.5291044713556547,0.0501354761925944,0.8204278263411902,0.8442391501087465,0.7514578556392908,CC(=O)Nc1cc(N)c(cc1)OC,0
+2251,0.2792424658292365,0.09367414611333402,0.8526630801196085,0.10969962636405309,0.9507089465048594,Clc1c(Cl)cc(cc1Cl)C(Cl)(Cl)Cl,0
+441,0.38112108488957963,0.05285278003192834,0.870636033769086,0.6919974329258716,0.9511479228953429,CC(C)(C)c1cccc(c1O)C(C)(C)C,0
+2687,0.9952321990151254,0.08704361870308697,0.849638623778602,0.9955192040519429,0.9507392348589518,O=C=Nc1cc(c(Cl)cc1)C(F)(F)F,0
+2522,0.9947552565686126,0.03912483306420461,0.8780666461447909,0.9950970988692307,0.952076095647253,Nc1cc[n](C2OC(CO)C(O)C2(F)F)c(=O)[n]1,0
+1703,0.3846619826781539,0.027839258250550336,0.7412843120626682,0.8444035070449352,0.721320484242269,COC(=O)CC(=O)OC,1
+2821,0.3856329241376768,0.2079039391729337,0.8378415894158219,0.8451985664201851,0.9556176030474781,OC(=O)c1cc(ccc1)S(O)(=O)=O,0
+239,0.5290349201305755,0.0870209145068993,0.8273799536342864,0.8444036624614013,0.7518923296560847,CC(=O)CC(=O)Nc1cc(Cl)ccc1OC,0
+2135,0.3856496205786053,0.2077569234662795,0.8725824634947408,0.8451385000371299,0.9558598184694477,Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC)C2OC(C)(C)OC21,0
+132,0.5304094760992033,0.20789054867213208,0.859296310767624,0.8451376886234712,0.9558963657949727,C=CCOC1=NS(=O)(=O)c2ccccc21,0
+2999,0.3811206165109793,0.08701293112078057,0.7773832130211159,0.6919972663895927,0.7259847540257781,Oc1cc(Cl)ccc1,0
+2650,0.5290417122274067,0.04272097437426359,0.834598963737341,0.8444033490877407,0.7519205348213577,O=C1NC(=O)C2CC=CCC12,0
+1367,0.5290340348618363,0.03879447655796586,0.7185713502454882,0.8442389494127795,0.7188596158795403,CCCCOCNC(=O)C=C,1
+1781,0.563011673019,0.3292178446372916,0.8605105393557559,0.8442405064605365,0.9524445556892619,COP(=S)(OC)SC[n]1[n][n]c2ccccc2c1=O,1
+565,0.38111613652982124,0.03297443822025342,0.7147274373120511,0.6919661705964644,0.7168094581176356,CC(C)CC(C)O,1
+1075,0.9952344583477379,0.20174707224505006,0.89403958670308,0.9955210591553851,0.9507149196294492,CCCCCCC(=O)OCCN1CCN(CCCN2c3cc(ccc3Sc3ccccc23)C(F)(F)F)CC1,0
+3012,0.3860572292293689,0.2082116278626009,0.8904618016846527,0.8454685800178892,0.9560507244586105,Oc1cc2c(cc(cc2cc1)S(O)(=O)=O)S(O)(=O)=O,0
+2039,0.5631391603237494,0.052163076986064205,0.8515278133265909,0.6919976313611479,0.7600430408419426,Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1,0
+1254,0.38550620288021964,0.20787133308081218,0.758071345834742,0.8451422105130124,0.9544649845869859,CCCCCCCCCCCCS(O)(=O)=O,1
+2357,0.5327350849878512,0.08850113131362325,0.8086157884409674,0.6957017710598091,0.7510914681024655,N#Cc1cc(Cl)c(Cl)cc1,0
+2671,0.5302594887254295,0.08811221880596165,0.9301993436740797,0.8445690350544,0.7861893701768173,O=C1c2c3[nH]c4c(cc(Cl)cc4Cl)c(=O)c3cc(Cl)c2C(=O)c2ccccc12,0
+1918,0.5306256659041315,0.20406382590988975,0.7644748987190991,0.8442401609195709,0.753570875348772,C[n]1[s]c(Cl)cc1=O,0
+919,0.39836752183797364,0.032824920058234286,0.7632499989519741,0.6923053510169836,0.9497363567325188,CCC(C)(C)OO,0
+327,0.38329183538228495,0.20067013326001792,0.6189721174939861,0.844238728168889,0.7170600778181059,CC(=O)S,1
+2053,0.5380993780980861,0.051003835468047654,0.8315304356468203,0.9948527672929144,0.7451040840133033,Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,0
+1929,0.5315739204433108,0.032765872607144086,0.7103878615003509,0.2433301580146673,0.7209332760645926,Cc1[nH]cc[n]1,0
+1376,0.3845417112716105,0.9994800518262401,0.8321234890877909,0.8444062554062546,0.9501989381657061,CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/C(O)=O,0
+1469,0.38428531635069696,0.027655545977722018,0.7412843120626682,0.8442391304848311,0.7378012817539938,CCOC(=O)C(C)O,1
+57,0.5493541213132045,0.017112602691361778,0.7297649316130721,0.9946941248334444,0.7230193786419123,C/N=C(\N)/N[N+]([O-])=O,0
+2140,0.5378157580587399,0.05065731856724176,0.799089567606983,0.9946941377357337,0.7409308013048543,Cc1ccc(cc1)[N+]([O-])=O,0
+1207,0.03790264241965069,0.038028095179860666,0.7126302849115416,0.08985600434148369,0.5277875740980577,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
+807,0.38429585861123616,0.0508116060860056,0.8650120899748075,0.8442392301398529,0.9525345651466095,CC1(OC1C(=O)OCC)c1ccccc1,0
+2819,0.5302537505251337,0.04731921420924606,0.8177359608420413,0.8444079458235372,0.743993899632863,OC(=O)c1cc(cc[n]1)C(O)=O,1
+71,0.5290237681674106,0.03467187804650973,0.7990895676069831,0.16424172948628465,0.7186370700997414,C1CCCCC1NC1CCCCC1,1
+1102,0.3843660108618283,0.04134907868248794,0.8175639355822415,0.8442401108031041,0.7500546200280988,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
+1844,0.532926160271129,0.05605902253532469,0.9050317510749875,0.8442404203742786,0.9537203613688493,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1)(c1ccccc1)c1ccc(cc1)OC,0
+1684,0.5291265126918061,0.04942095358650084,0.7632499989519741,0.16704881918150002,0.7217441517833104,CNc1ccccc1,0
+2364,0.532734823996766,0.05079452864395834,0.7632499989519741,0.6957016982660212,0.7218377545004938,N#Cc1ccccc1,1
+2317,0.9953165698847868,0.01950098239861131,0.7412843120626684,0.9956021261660757,0.9495100052144626,FCC(F)(F)F,1
+2538,0.5286357689305117,0.049757118186546045,0.7755101766658687,0.6919973152617034,0.7226892769871818,Nc1ccc(O)cc1,0
+3057,0.38112112576578294,0.08849978903313271,0.8090074830168518,0.6919972407309284,0.7630870132144988,Oc1cccc(Cl)c1Cl,0
+2237,0.3818727967695068,0.0866007004162796,0.6857759541504093,0.3147709083056055,0.5183852403499001,ClCCOCCOCCCl,0
+1359,0.3819037638457403,0.027749879305701886,0.7384528811111427,0.31477511474616704,0.7165227212175398,CCCCOCC1CO1,1
+831,0.38129865049744316,0.052560115002245666,0.9107168669355231,0.6921427743617711,0.952282763519449,CC12CCC3C(CCc4cc(O)ccc43)C1CCC2O,0
+2703,0.5302513057319467,0.04634263255794985,0.7632499989519741,0.8443211466882343,0.7217796366011149,O=Cc1cc[n]cc1,0
+2731,0.3847941756438371,0.20829109661954298,0.8647738666333158,0.8451374486358048,0.9569715067550421,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
+676,0.528805936700437,0.033232568294558174,0.7185713502454882,0.3896437756178358,0.7151923967519946,CC(CCCCCCN)CN,1
+1106,0.5286453718620856,0.04128542498203869,0.7130612426898225,0.8442398576841297,0.7179594433778035,CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O,1
+2913,0.5295237308657881,0.029548669805194883,0.773164716498011,0.8442388380352948,0.738555423710689,OCCN1CCCC1=O,1
+347,0.5318469279156699,0.08702359017014544,0.8499300812037192,0.8442390131731186,0.9507157559077226,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)[n]1cc[n]c1,0
+2365,0.5327353546092946,0.22474136820489987,0.8423002318917907,0.6957020551939516,0.7580288022224273,N#Cc1ccccc1-c1ccc(CBr)cc1,0
+276,0.5607892483852108,0.22477537994434954,0.8714045128866404,0.9948544728863946,0.7673729165811988,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(Cc1ccccc1)CC=C,0
+1403,0.3842536977307103,0.025030815328278777,0.6903736904571111,0.8442391363642099,0.7179516124111254,CCCOC(C)=O,1
+1370,0.38412010932560214,0.3208231322334764,0.7297649316130721,0.8439994003486118,0.7188341102578217,CCCCO[P+](=O)OCCCC,0
+1083,0.3832854633943219,0.03111020508345297,0.6716240987153574,0.8443210842327653,0.5168369708806804,CCCCCCC=O,1
+1806,0.9952341042914536,0.2078706192722241,0.8611895573212784,0.9955213495699733,0.9558932107261353,COc1cc([n]c(NC(=O)NS(=O)(=O)c2[n]cccc2OCC(F)(F)F)[n]1)OC,0
+2953,0.5297101444096621,0.20791019441979458,0.8648144597353895,0.845199300954232,0.9556527321200458,OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)c(Cl)cc1,0
+211,0.3832935705123579,0.05142854437869121,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
+2585,0.38331336120171766,0.08741599779331144,0.6603220506568478,0.8442385870972833,0.7179396955436553,O=C(Cl)CCl,1
+1638,0.5305418802051411,0.05757757794440527,0.9763830115712517,0.844407244201058,0.9585862999634324,CN1C2C3(CCN4CC=CC(CC)(C34)C(O)C2(O)C(N)=O)c2cc(c(cc12)OC)C1(CC2CC(O)(CN(C2)CCc2c1[nH]c1ccccc21)CC)C(=O)OC,0
+137,0.532813369724908,0.03893335604678855,0.824527572575494,0.3151220100919332,0.7315203558676197,C=CCOc1[n]c([n]c([n]1)OCC=C)OCC=C,0
+1257,0.5302099328029675,0.0330273069373368,0.7925082698403029,0.8442425399588462,0.9497450759655809,CCCCCCCCCCCC[N+](C)(C)CC(O)=O,1
+2827,0.3842358989216499,0.08774344894403202,0.8229284651304063,0.8442423290771535,0.7574790025568369,OC(=O)c1ccc(Cl)cc1Cl,0
+8,0.09384665337693132,0.22533130933009798,0.799089567606983,0.030053516430996796,0.950187854634315,BrCC(CBr)(CBr)CBr,0
+1296,0.5299784700620718,0.22749794523856576,0.8387532370648684,0.09107157747870545,0.9720433443247133,CCCCCCCC[N+](C)(C)[B-](Cl)(Cl)Cl,0
+2155,0.9942768829920814,0.053002392059375736,0.8616662585602181,0.9946769365466788,0.7599881850445516,Cc1ccc2CC(C)C(Nc3[n]c(N)[n]c([n]3)C(C)F)c2c1,0
+3032,0.38129958371985806,0.04964995533112093,0.7755101766658687,0.6921571625436493,0.7226892769871818,Oc1ccc(O)cc1,1
+1766,0.5338248708537825,0.024453617979144582,0.8590459724725772,0.315980349446362,0.7465119629353979,COCN(COC)c1[n]c([n]c([n]1)N(COC)COC)N(COC)COC,0
+183,0.38425436256045353,0.04267258822932263,0.7481485501670201,0.8442393447709127,0.7394830694794707,CC(=C)C(=O)OCCCCCCCCCCCC,1
+1167,0.3843654415169908,0.034882887204632285,0.817563933159658,0.8442400401399899,0.7500519709220332,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
+2927,0.38552465430533056,0.20786878810872983,0.7508222412764074,0.8451419266385838,0.9544632353228601,OCCS(O)(=O)=O,1
+686,0.3814710409168116,0.03418043634355028,0.7822338223275417,0.6922987472136932,0.9499623058832706,CC(CO)(CO)CO,0
+1897,0.5308106710599545,0.04276385685451428,0.8122914572442173,0.8444044110828708,0.9503413594698813,C[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)C[N+](C)(C)CCCNC(=O)C(C)=C,0
+66,0.04158144107793493,0.041719070177752116,0.6464770402217779,0.11846318481968685,0.5336804576763228,C1CCC=C1,1
+2926,0.381113369954734,0.2006376533329705,0.5782266431315041,0.6919801336028092,0.4990038092811717,OCCS,0
+1688,0.9947556094118322,0.05247035236511999,0.8579624626822087,0.995097323046342,0.9497539774399435,COC(=O)/C(=C/c1cccc2OC(F)(F)Oc12)/C#N,0
+590,0.5290220037971594,0.03145198036843877,0.7147274373120508,0.16463185829926755,0.7146595857441143,CC(C)CNCC(C)C,1
+2252,0.2770519163274825,0.0894153168549085,0.8090074830168518,0.12209111808492654,0.7630870132144979,Clc1c(Cl)cccc1Cl,0
+1418,0.5295158884847111,0.20634929524653622,0.7508222412764073,0.09793361313581014,0.7381121442963864,CCN(CC)C(S)=S,1
+2464,0.5347422110060696,0.025245699908533037,0.8315304356468205,0.39007469374772064,0.7328949541169199,Nc1[n]c(N)[n]c(Nc2[n]c(N)[n]c(N)[n]2)[n]1,0
+1085,0.5297279506017611,0.03187343135383636,0.7476680037448915,0.8442388023612819,0.7378042335494644,CCCCCCCC(=O)N(C)C,1
+3103,0.5607811463597363,0.08801541279754349,0.852150799841954,0.9946947059589522,0.7642609196586939,[O-][N+](=O)c1cc(Cl)c(/N=N/c2ccc(cc2Cl)N(CCO)CCO)c(Cl)c1,0
+2620,0.5295359653734066,0.04964029070396564,0.8355948102123711,0.8444034932105642,0.7546412305544844,O=C1C=CC(=O)N1c1ccccc1,0
+893,0.38355271144913416,0.022482997338140298,0.7990895676069827,0.3163392804325207,0.7205461473924835,CC1OC(C)OC(C)OC(C)O1,0
+2825,0.38458352543060537,0.08787320736041437,0.8936535599160924,0.8444083149346793,0.7844390842862624,OC(=O)c1ccc(Cl)c2c1c(ccc2Cl)C(O)=O,0
+795,0.38344582175368913,0.32863234772242006,0.875358763290788,0.316067201122062,0.95406663072352,CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1,0
+2986,0.5290348691294247,0.2251773825842709,0.849725424656473,0.8442392864931445,0.76662491348753,Oc1c(cc(Br)cc1Br)C(=O)Nc1ccc(Br)cc1,0
+1634,0.5300860776160063,0.05953168088181826,0.9162216519145693,0.6919609111417618,0.9535300498048422,CN(c1ccc(c2ccccc21)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccccc1,0
+1125,0.3842349231261757,0.03245751631908811,0.7074525425520785,0.8442423161204908,0.7179538684762607,CCCCCCCCCC(O)=O,1
+862,0.5290425497352733,0.03984161052148261,0.851635418875399,0.8445682832995696,0.7514620248509277,CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1,0
+1055,0.38498334842796256,0.031843124756501306,0.7564972372582831,0.8444040737150369,0.7213395679068186,CCCCCC(=O)OC(=O)CCCCC,1
+2641,0.5299304941574947,0.05252061415064552,0.8704136180577045,0.8447337841175078,0.767127256881392,O=C1COCCN1c1ccc(cc1)N1CC(CN2C(=O)c3ccccc3C2=O)OC1=O,0
+653,0.04058507288190727,0.04071940413407088,0.8270229042068469,0.09418067598005955,0.9512083703842747,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,0
+836,0.38348620095110597,0.04640549812431466,0.8555895553936468,0.844402750035159,0.9509427608112313,CC1=CC(=O)CC(C)(C)C1=O,1
+2614,0.3834894950046772,0.08972451968920492,0.8627523362794598,0.8444028290212671,0.7765135497883399,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,0
+1179,0.38430138622749643,0.03448851610297676,0.746065640071159,0.8442397892582532,0.7189343388877696,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,1
+2254,0.5302551524002319,0.08864111814106795,0.8025770095358823,0.24321242409232144,0.7510724973590706,Clc1c[n]c(Cl)c(Cl)c1,0
+938,0.3811206343563618,0.05087525118659936,0.8043809153280219,0.6919973881038874,0.7397174407153708,CCC(C)c1ccc(O)cc1,0
+1487,0.3842530719333759,0.08636460472873919,0.7038691215554549,0.8442389513394712,0.7188203537077607,CCOC(=O)CCl,1
+1795,0.38428532296803697,0.05179284316348687,0.8193529041568264,0.8442426351874215,0.7514596730096132,COc1cc(/C=C/C(O)=O)ccc1O,1
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+2226,0.2765253180727587,0.22474649009391479,0.5053886176234343,0.021765070015225374,0.47833658529937917,ClCBr,0
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+2028,0.3811206944476937,0.08704266774060376,0.8025770095358827,0.6919973050598168,0.7510724973590714,Cc1cc(O)ccc1Cl,0
+1449,0.5290317997263134,0.02374105077443378,0.6797461866305622,0.8442388704173494,0.7179508187642851,CCNC(C)=O,1
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+1821,0.5378214305339926,0.050105259922513024,0.825268173859868,0.9946942140920296,0.7519405459046522,COc1cc(ccc1N)[N+]([O-])=O,0
+2229,0.3817108327957066,0.08636136715703885,0.6949742674640271,0.3145615011600058,0.7165094488188296,ClCC1CO1,0
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+2663,0.3849842437465574,0.08702333427440723,0.8450773999302634,0.8444039713888394,0.762408103683154,O=C1OC(=O)c2cc(Cl)ccc12,0
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+1088,0.3842922234968347,0.03175187893719955,0.7185713502454882,0.8442390803087096,0.7188226305374615,CCCCCCCC(=O)OC,0
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+1369,0.3848397388823499,0.3215055452718993,0.7840535964297174,0.8439891755005018,0.9522203399553838,CCCCOP(O)(=O)OCCCC,0
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+3095,0.04917573025910782,0.2006819250656695,0.7508222412764073,0.12806112456623672,0.7209092310151618,Sc1ccccc1,0
+264,0.5296281936990654,0.04948942931614636,0.8043809153280223,0.8442389714596128,0.747569180907838,CC(=O)N(C)c1ccccc1,0
+1877,0.0021363463903976143,0.20062465233857357,0.35736371865602556,0.08829879683569716,0.26237245419632776,CS,1
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+1735,0.3817983095494699,0.031863409021532285,0.7412843120626684,0.3149294149170676,0.9495100052144626,COC(C)(C)C,0
+1491,0.3853473577830928,0.08778914545316135,0.850886098206612,0.8444049234548547,0.7641918891420437,CCOC(=O)c1cc(Cl)c(OC(=O)OCCCCCCCCCCCCCCCC)c(Cl)c1,0
+2281,0.2765395896538778,0.08709839765307664,0.8402925854613678,0.1271179224252947,0.7654490148963703,Clc1cccc2ccccc21,0
+2152,0.5378165189654291,0.05177485069275467,0.8354260897874758,0.9946944152687391,0.7578144314138742,Cc1ccc(cc1[N+]([O-])=O)C(O)=O,0
+870,0.3849831018768777,0.038475799001642885,0.8450773999302628,0.8444038695794767,0.751998544404929,CC1CC2C(CC1)C(=O)OC2=O,0
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+844,0.04713341603538468,0.04728942144193371,0.9128724966759202,0.10563423738614972,0.9520810718539846,CC1=CCC2CC1C2(C)C,1
+1714,0.3852146459274466,0.01195397259756431,0.6903736904571112,0.8442393119096356,0.7188092920536299,COC(=O)OC,1
+353,0.5295191818353335,0.054306043756783384,0.893800906994017,0.8444516408705951,0.9535208727073244,CC(C)(C)C(c1ccccc1)C(=O)OC(CCC=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,0
+606,0.27652855381971975,0.08656112306593194,0.6189721174939861,0.09142804379300415,0.7133708240361367,CC(C)Cl,1
+1750,0.5295281274703472,0.051969273690805895,0.8666051783764664,0.8444036384730564,0.7703379065539938,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0
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+3180,0.05668333946990689,0.05687095386670765,0.8229284651304061,0.1287395964959658,0.7538706052882063,c1cccc2ccccc21,0
+2268,0.5302670574813138,0.08717734551949025,0.827666381975847,0.31680856717016037,0.7553912696708789,Clc1cc2oc(Cl)[n]c2cc1,0
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+3066,0.3811204824524399,0.22477055625647463,0.7838869961866185,0.6919972062041619,0.7506133532833198,Oc1ccccc1Br,0
+3092,0.27746094137673083,0.20068588748143568,0.8627523362794598,0.0843861370067546,0.7820922596292341,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
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+1409,0.5302517176027703,0.0870357821032442,0.8385704512708677,0.24402466308339818,0.743866684206926,CCCc1cc(Cl)cc(c1)-c1cc[n]cc1,0
+1559,0.051378850344663496,0.05154890758027636,0.8029889869287165,0.12549912705678304,0.7513293517557508,CCc1ccccc1CC,0
+3115,0.5381006764260063,0.05101963419557537,0.8427688819076388,0.9948532713960061,0.747155954881644,[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,0
+2955,0.5348297165776086,0.20882116065272316,0.8717878140519864,0.8461389385641291,0.9568618306538412,OS(=O)(=O)c1cc(ccc1)Nc1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccc(cc3)S(O)(=O)=O)[n]c([n]2)N(CCO)CCO)S(O)(=O)=O)[n]c([n]1)N(CCO)CCO,0
+986,0.04279837503495254,0.04294003202607921,0.7364623447481934,0.2422937448928,0.7194321948512213,CCCC(C)CC(C)=C,0
+1434,0.5295166980360464,0.08636249647407218,0.8159643831010845,0.8443213273599863,0.7400691283716165,CCN(CCCl)c1ccc(C=O)cc1,0
+2651,0.5297157416155089,0.028541058900482974,0.799089567606983,0.8445676439330185,0.7237808356758131,O=C1NC(=O)CC(=O)N1,1
+2441,0.52910173995603,0.020207004542892648,0.6603220506568479,0.691980305066432,0.5146261173731113,NCCNCCO,0
+2762,0.99833422058762,0.03638989904846257,0.9613551383057084,0.9984430536538194,0.9949535257092271,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2334,0.5329272469887112,0.034541398318490346,0.6716240987153574,0.6958801068731484,0.5195805529315484,N#CCCCCC#N,1
+505,0.38432456537158766,0.04904298618109426,0.8611712941659817,0.8444036940089972,0.9525237995571062,CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,0
+1830,0.38331020470000743,0.050523190760863645,0.7913175377868521,0.8443212189970999,0.7235537151583586,COc1ccc(C=O)cc1,1
+2414,0.528634925173666,0.04104653742576436,0.8971733868843577,0.3894144974514099,0.9499800162667764,NC12CC3CC(C1)CC(C2)C3,0
+1550,0.3834877861265511,0.05541662267154335,0.8970316934770203,0.8444032698398798,0.7702315715737731,CCc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
+1756,0.5607857788608999,0.22477423746178565,0.8720648814104818,0.994853784266158,0.7723485425283909,COCCCNc1ccc(/N=N/c2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c2ccccc21,0
+875,0.38111617477669224,0.04399088779719584,0.8229284651304064,0.6919662281490582,0.7463479751681535,CC1CCC(C(O)C1)C(C)=C,1
+942,0.3842343946029234,0.03349847506730136,0.7508222412764073,0.8442421788512009,0.7381121442963864,CCC(CC)C(O)=O,1
+841,0.3849834224402766,0.04751902801447144,0.8730029044202429,0.8444039431133956,0.7617951051442052,CC1=CC2CC1C1C2C(=O)OC1=O,0
+2888,0.381327389776728,0.0870415010549116,0.8154480320266532,0.6921411299395712,0.756781221395199,OCC(O)c1ccccc1Cl,0
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+2110,0.38112070161184386,0.08704374221152356,0.8025770095358823,0.6919973050230097,0.7510724973590696,Cc1ccc(O)cc1Cl,0
+2834,0.5302569902361802,0.08677037429313295,0.8015088924068292,0.8442423123733567,0.7415013020806617,OC(=O)c1cccc(Cl)[n]1,0
+1845,0.53203323886386,0.055923519979959035,0.9044272571899585,0.8444068518256587,0.9537191702921625,COc1ccc(cc1)C(OCC1OC(CC1O)[n]1ccc(NC(=O)c2ccccc2)[n]c1=O)(c1ccccc1)c1ccc(cc1)OC,0
+510,0.3832853945658399,0.04366696727897318,0.6797461866305621,0.8443211087110485,0.7210130790639452,CC(C)=CC=O,1
+3018,0.38425579681479816,0.057440054248284855,0.8571511354080972,0.8442425811605658,0.7603932131720775,Oc1cc2ccccc2cc1C(O)=O,0
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+1013,0.5290147262943905,0.20787533346063658,0.8400565692330522,0.8451377616572766,0.9558365742002242,CCCCC(CNS(=O)(=O)c1ccc(N)cc1)CC,1
+1267,0.38111405738989346,0.03252512544461861,0.6939587569480274,0.6919804363513999,0.5196594845492032,CCCCCCCCCCCO,1
+380,0.5290248769406873,0.051642747539370926,0.8320541333117992,0.6923014486323545,0.9495139507359565,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
+272,0.560780841891563,0.20856053190673884,0.8677070551923192,0.8458910509587578,0.9563075532500983,CC(=O)Nc1cc(N)c(cc1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O,0
+1084,0.03138981172320854,0.03149370787059713,0.6716240987153574,0.0898053232355526,0.5163127876366326,CCCCCCCC,1
+820,0.38330911149604896,0.04808102809151943,0.9256341363851552,0.8442391279961099,0.9527436915928122,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0
+652,0.5327351965650866,0.050778146929808476,0.817735960842041,0.6957016662425172,0.9497618349813325,CC(CC(C)(C)C#N)c1ccccc1,0
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+617,0.3811162307640026,0.026244981693712643,0.6189721174939861,0.6919661572374946,0.7133708240361367,CC(C)O,1
+263,0.5297276868979308,0.023665568586767938,0.7147274373120511,0.8442387980767712,0.7373682436332525,CC(=O)N(C)C,0
+1889,0.0025955351771982382,0.21671772589513505,0.5782266431315041,0.08754476120845192,0.4990038092811717,CSSC,0
+1098,0.38429391706463756,0.041185494210824125,0.7216664340680823,0.8442393985107943,0.718827567653001,CCCCCCCC/C=C/CCCCCCCC(=O)OC,1
+2822,0.5607792605089634,0.20787809167125815,0.8507149479258304,0.8451954406257021,0.9558444495667905,OC(=O)c1cc(ccc1O)/N=N/c1ccc(cc1)S(=O)(=O)Nc1cccc[n]1,0
+1536,0.38189404720874975,0.049626775443600224,0.8087417589559887,0.314889046755389,0.75133956048816,CCOc1ccccc1OCC,0
+3005,0.38148456055753943,0.049951690392484094,0.799089567606983,0.6923180594537638,0.7306881852934718,Oc1cc(O)cc(O)c1,1
+1726,0.38465816547033516,0.051446703672151595,0.82086758558932,0.8444034932384481,0.7425423090360227,COC(=O)c1ccc(cc1)C(=O)OC,1
+2528,0.5288108774161446,0.08920888393876875,0.8569880434340338,0.3897076265430758,0.7710978738076554,Nc1ccc(Cc2ccc(N)c(Cl)c2Cl)c(Cl)c1Cl,0
+1689,0.3846570353412715,0.040698206978651896,0.7367048952857865,0.8444032894553337,0.7197164583637558,COC(=O)/C=C/C(=O)OC,1
+952,0.38498948981318204,0.0363565446692759,0.8286242165705578,0.8445693890784338,0.9501961998497884,CCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC,1
+2256,0.27682476761017094,0.22477082801151094,0.8025770095358827,0.11769820271459139,0.7510724973590714,Clc1cc(Br)ccc1Cl,0
+655,0.3842546961226687,0.037660881870532015,0.7800043332368488,0.8442393294381234,0.9495168259554558,CC(CC(C)(C)C)CCOC(C)=O,0
+326,0.3846021785119391,0.05065384800807243,0.8243550896113913,0.844405802035793,0.7575106481383906,CC(=O)Oc1ccccc1C(O)=O,1
+754,0.38111365530286845,0.04061352104789212,0.6603220506568479,0.6919802636354375,0.5311882659177003,CC/C=C/CCO,1
+667,0.38112107749156854,0.05225587074668392,0.8480430988305735,0.6919974244830919,0.7681440532280482,CC(CC)c1cccc(C(C)CC)c1O,0
+2976,0.38112100657568915,0.22582691756620926,0.8627523362794598,0.6919972687203111,0.7820922596292341,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0
+915,0.38425321906164145,0.050176771004420195,0.7763958411270016,0.8442391299909842,0.7218850500649358,CCC(=O)OCc1ccccc1,1
+641,0.530525727254342,0.050996026597932065,0.8062200476425063,0.8444720390401126,0.7393951632735334,CC(C)c1ccc(cc1)N=C=O,0
+1685,0.5291270416982834,0.05073235675911286,0.8177359608420413,0.8442423433073585,0.7574434716837215,CNc1ccccc1C(O)=O,1
+3157,0.06295768887630437,0.06316607054422962,0.89180389609892,0.1280702196889756,0.7624741921440967,c1c2cc3cc4ccccc4cc3cc2cc2ccccc21,0
+2962,0.5607935003903615,0.20941138903913098,0.9104254833766757,0.846909665800107,0.9575629091181298,OS(=O)(=O)c1cc2C=C(C(/N=N/c3ccc4c(cccc4S(O)(=O)=O)c3S(O)(=O)=O)C(=O)c2c(c1)Nc1[n]c(Cl)[n]c(Nc2ccc(cc2)S(=O)(=O)CCOS(O)(=O)=O)[n]1)S(O)(=O)=O,0
+2090,0.5324328333161104,0.0534853931345694,0.9032058355902587,0.8444082708915055,0.775643606825737,Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO,0
+2824,0.3845811735440563,0.05772700164488026,0.8563332837398153,0.8444082017875387,0.7553877429202543,OC(=O)c1cc2ccc(cc2cc1)C(O)=O,0
+2924,0.38173427715290176,0.056993003672157594,0.8385279607547237,0.6919805943784072,0.754290765159197,OCCOc1cc2ccccc2cc1,0
+462,0.9953152497949564,0.2085067900229347,0.8634882034437866,0.9956017742823138,0.9556724060319145,CC(C)(F)CC(NC(c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(O)=O,0
+654,0.38620259126191625,0.20736851250606025,0.8159408680425446,0.845143217775767,0.954514653813989,CC(CC(C)(C)C)CCC(COS(O)(=O)=O)C(C)CC(C)(C)C,0
+805,0.5297534796102359,0.05319001008878366,0.9563716878539084,0.8449008299215612,0.9536335173300092,CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)c2c1cccc2O)N(C)C,0
+1511,0.38484166539416353,0.037040797158273575,0.8239239930444847,0.8444043996980097,0.7393956616796253,CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC,0
+312,0.5607836142747478,0.08704918313495102,0.8434564978886506,0.994694902413708,0.7531842406497801,CC(=O)OCCN(CCC#N)c1cc(C)c(cc1)/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
+1278,0.3864158636806687,0.20737176592285228,0.7990855318946013,0.8451443705066461,0.9544698946005947,CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOS(O)(=O)=O,0
+476,0.5286370176890829,0.08705178122202861,0.8478765117082601,0.8444039193429478,0.9509299797379402,CC(C)(OC(=O)c1cc(N)ccc1Cl)C(=O)OCC=C,0
+0,0.09317564338699658,0.22476422554885717,0.7679607448629481,0.12861398144059097,0.7218221504108788,Br/C=C/c1ccccc1,0
+1315,0.030972720304102586,0.20166842054035006,0.6968077282377033,0.08981035012589969,0.520150369398375,CCCCCCSCCCCCC,0
+46,0.38329363727083976,0.04694541864290519,0.7458270956938102,0.8442389958133796,0.7226534755735449,C/C(/CC(C)C)=C\C=C\C(C)=O,0
+1328,0.5286327901684076,0.027530009566190616,0.6189721174939864,0.3894776735460579,0.5076207192431794,CCCCN,1
+2610,0.38328577354319293,0.051334118956532115,0.769883421482443,0.8443212516551943,0.7218237655528202,O=C/C=C/c1ccccc1,1
+2680,0.9942769592278795,0.20130571727809793,0.8482184723520141,0.9946737385607314,0.9495189241336619,O=C1c2ccccc2C(=O)N1SC(F)(Cl)Cl,0
+537,0.5286347153166586,0.050209747185905096,0.7939132672310631,0.8442392388161608,0.7459744484806642,CC(C)C(N)C(=O)OCc1ccccc1,1
+2351,0.5329287411878556,0.08988316575085575,0.8714103941725273,0.6958808541902217,0.7823405767749283,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0
+2872,0.38899917319030664,0.04040547057578597,0.8951172254077266,0.6956964769916791,0.7634306357793118,OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(OC(OC2CO)C1O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1
+1323,0.3811135639205161,0.029026493996386127,0.6439471700538358,0.6919802140765523,0.5120321964178712,CCCCCO,1
+768,0.3983681740079792,0.04311157037499119,0.9317377864383646,0.6923055399272827,0.9542090644646434,CC1(C)C2CC1CCC2(C)OO,0
+1671,0.5291260542536085,0.20634772214025515,0.6603220506568478,0.1669067123150628,0.7179396955436558,CNC(S)=S,0
+2121,0.05147043107297544,0.051640791428753496,0.799089567606983,0.12193380673539847,0.7393845440811948,Cc1ccc(cc1)C(C)C,1
+3145,0.5607783509707378,0.057450850183091706,0.8632119607571082,0.9946945349164069,0.771545947956574,[O-][N+](=O)c1ccccc1/N=N/c1c(O)ccc2ccccc21,0
+2482,0.553578553487208,0.03942102700398664,0.7924655572719892,0.6919804927719353,0.7635086488919071,Nc1c(N)c[n][n]1CCO,0
+659,0.3858259544804574,0.2078837067598735,0.8385401205462993,0.8452670783174379,0.9556034635331819,CC(CC(C)C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(O)(=O)=O,1
+147,0.9942791674899856,0.20892440920774247,0.904090948817803,0.9946941210784881,0.9566905349721875,C=CS(=O)(=O)CCOCCNc1[n]c(F)[n]c(Nc2cc(NC(N)=O)c(cc2)/N=N/c2cc3c(cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[n]1,0
+567,0.5286359236150715,0.05108926608816883,0.8204278263411902,0.3895379782286956,0.7568162201389541,CC(C)CC(C)c1ccccc1N,0
+2186,0.5316482867114494,0.051891883511401504,0.8211267713757561,0.5421611721585531,0.751870125421313,Cc1ccccc1NC(=N)Nc1ccccc1C,0
+990,0.3842339796342471,0.02870702794670532,0.6797461866305622,0.8442421290507303,0.7179508187642851,CCCC(O)=O,1
+2172,0.38112083190662327,0.05232745804651734,0.8493476084883399,0.6919973148894855,0.9507397114620747,Cc1cccc(c1O)C(C)(C)C,0
+887,0.38171073174511116,0.026428367536746322,0.6524176406141577,0.3145628193829677,0.7156275610038124,CC1CO1,1
+2523,0.5320230985865635,0.03910629635745433,0.8575901138976991,0.8442412764686202,0.7614658077238465,Nc1cc[n](C2OC(CO)C(O)C2O)c(=O)[n]1,0
+2997,0.3811214352400558,0.08887017184294493,0.8229284651304061,0.6919972733620648,0.7554516831095168,Oc1cc(Cl)c(Cl)cc1Cl,0
+1293,0.3833367361381135,0.053046664148396816,0.8475829969218938,0.8442393554998349,0.7600868811201082,CCCCCCCCOc1cc(O)c(cc1)C(=O)c1ccccc1,0
+1014,0.529024877140595,0.05709859983170179,0.8397103463228164,0.16515638956771764,0.7543028785343381,CCCCC(CNc1cc2ccccc2cc1)CC,0
+1253,0.38620068897611537,0.20736692257814449,0.7580771391658644,0.8451428155880241,0.954465177490728,CCCCCCCCCCCCOS(O)(=O)=O,1
+1863,0.3818484834768978,0.04962444814258049,0.7862437289998444,0.6919973412593112,0.7264108024410071,COc1cccc(O)c1,1
+1901,0.5320888883447084,0.32228222729295913,0.8590936403410813,0.8444353974717764,0.953744769842382,C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O,1
+372,0.39719574475810404,0.03787584008086142,0.7929411599396514,0.8442392687242779,0.9498340898857708,CC(C)(C)CC(C)CC(=O)OOC(C)(C)C,0
+2446,0.5302750836277559,0.05473606249782165,0.8286695571762044,0.3894784015653945,0.7658446324373448,NCCc1c[nH]c2ccccc21,1
+1653,0.5329714330707578,0.043895018278459874,0.867761459685332,0.8444060242504792,0.7812576559444341,CN1c2[n]c[n](C)c2C(=O)NC1=O,0
+2183,0.5317698480280533,0.05195026831325428,0.8211267713757561,0.3895493460710838,0.7520953732009454,Cc1ccccc1N/C(/N)=N/c1ccccc1C,0
+518,0.3842565817014041,0.04428309197994107,0.8071067235332317,0.8442393806743438,0.9499772536118788,CC(C)=CCCC(C)(C=C)OC(C)=O,1
+148,0.9942790732655764,0.2089158062940384,0.9049866952898946,0.9946940709756213,0.9566687672971359,C=CS(=O)(=O)CCOCCNc1[n]c(F)[n]c(Nc2cc(c(cc2)N/N=C2\C3C(C=C(C\2=N)S(O)(=O)=O)=CC(=CC3=O)S(O)(=O)=O)S(O)(=O)=O)[n]1,0
+503,0.04816999506357167,0.04832943141033985,0.7990895676069827,0.10587459565954668,0.7597409906794425,CC(C)=C1CC=C(C)CC1,1
+1258,0.5302096915363861,0.050321482952684904,0.8120408014585974,0.12810568315521223,0.9497460198429541,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
+2878,0.3812927766175531,0.2249372098188574,0.799089567606983,0.6921396004503274,0.950187854634315,OCC(CBr)(CBr)CO,0
+1602,0.5463745120648378,0.006796591872758717,0.6189721174939861,0.38966508983576864,0.7133708240361367,CN(C)N,0
+2305,0.9952321011524266,0.08677818111267999,0.8081408871573569,0.9955186931183186,0.9495128936217333,FC(F)(F)COc1ccc[n]c1Cl,0
+1,0.0945793738911509,0.22515449680545446,0.5782266431315041,0.11782804270674865,0.5224259779455859,Br/C=C\Br,0
+2442,0.5291025422616844,0.20786951107869756,0.7573129646212715,0.8451419018556807,0.9544638315762154,NCCNCCS(O)(=O)=O,0
+1275,0.38111389259417905,0.031831537719530956,0.6857759541504093,0.6919803621906926,0.5183852403499001,CCCCCCCCCO,1
+2321,0.9953129767727087,0.045298570664417004,0.8282572998970177,0.9955996606419228,0.9507073899850107,Fc1cccc([n]1)C(F)(F)F,0
+415,0.5607787477394801,0.053620203677720635,0.8793733355602945,0.9946946354159585,0.9511123322204347,CC(C)(C)c1cc(cc(/N=N/c2ccccc2[N+]([O-])=O)c1O)C(C)(C)C,0
+1174,0.38329452109063755,0.037568902805514615,0.7355021794383695,0.8442394712261274,0.7188459762315713,CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC,0
+2890,0.38129136159624766,0.036018699698436796,0.7913175377868524,0.692139508016466,0.7169086276507378,OCC1CCC(CC1)CO,1
+1358,0.38172862094216864,0.02771561143226181,0.7009941500159825,0.6919662752311282,0.7142934622209938,CCCCOCC(C)O,1
+1025,0.3842558121404811,0.041395683857551824,0.759318651664624,0.8442396172091997,0.7189712923506026,CCCCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)CC,1
+2790,0.5308040614876055,0.03551029659451582,0.8177496526780178,0.8450677642411715,0.7477092886540615,OC(=O)CCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(O)=O,1
+61,0.04514305648597583,0.04529247406425757,0.8069492529514048,0.11888992169850862,0.7372020111064902,C1C=CCC2C=CCC21,0
+252,0.38432311280110376,0.03129168668930166,0.7412843120626682,0.8444034549877011,0.7209299624611378,CC(=O)CC(=O)OCCCC,1
+1828,0.5327353661877487,0.057663107523535095,0.8565424695044029,0.6957018848889639,0.7658863763530536,COc1cc2c(CC#N)cccc2cc1,0
+2613,0.5305302021659486,0.05275807807558175,0.8582361803065158,0.8444033912867885,0.7651952833165393,O=C1C(=Nc2ccccc12)C1Nc2ccccc2C1=O,0
+2143,0.5378159468725547,0.0870451125811571,0.8192404277822304,0.9946941609055164,0.7516018825217341,Cc1ccc(cc1Cl)[N+]([O-])=O,0
+1763,0.3827292349305962,0.01873471501463747,0.6903736904571112,0.31575928807512466,0.5190842506542316,COCCOCOCCOC,0
+2882,0.9964446210756961,0.033703954304102834,0.9308322349192412,0.9966768781787141,0.9891228200444412,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0
+2504,0.5614929432433735,0.20821330063478177,0.9135424516096811,0.8454736024737495,0.9560667906517891,Nc1cc(N)c(cc1)/N=N/c1ccc(cc1)-c1ccc(cc1)/N=N/c1c(cc2cc(c(/N=N/c3ccccc3)c(O)c2c1N)S(O)(=O)=O)S(O)(=O)=O,0
+564,0.529210515354241,0.051068345185548536,0.8165902036329757,0.1658435155672903,0.7254344376542298,CC(C)CC(C)Nc1ccc(cc1)Nc1ccccc1,0
+608,0.5295166974068484,0.035811821379215625,0.852665811667299,0.8442387276568928,0.7524814035493138,CC(C)N1C2CC(=O)CC1CC2,0
+2308,0.9952317840166685,0.08701525990788322,0.826037796866572,0.9955185104549986,0.9507069180681053,FC(F)(F)c1ccc(Cl)cc1,0
+1969,0.5611205983437322,0.0527626116664372,0.8490311112401523,0.6919982381969788,0.7563488805368174,Cc1cc(/N=N/c2ccc(O)cc2)c(cc1/N=N/c1ccccc1OC)OC,0
+2131,0.5296620456425152,0.207875924900852,0.8449377350689128,0.8451937270547725,0.9558415555591325,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccccc1,0
+1422,0.5295178382490664,0.053711664230737144,0.8646860282059399,0.8444064192933802,0.7656600778302414,CCN(CC)c1cc(O)c(cc1)C(=O)c1ccccc1C(O)=O,0
+515,0.38111403724515736,0.045147715009187295,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
+1523,0.3861770065457182,0.20721434823834978,0.7773832130211159,0.8451378905641787,0.9546841231102752,CCOS(=O)(=O)OCC,1
+2390,0.5295795563115959,0.019034750845712656,0.6903736904571112,0.8442396076618179,0.7179516124111264,NC(=O)NCCO,1
+616,0.5292102242960439,0.050998323622365616,0.814421769247872,0.1658452979172518,0.7252918855449424,CC(C)Nc1ccc(cc1)Nc1ccccc1,0
+2631,0.38425394644010336,0.033701362887901654,0.7370076862430289,0.8442392595287851,0.7188371022940463,O=C1CCCCCCCCCCCCCCO1,1
+1157,0.38425610984956915,0.03561931231548582,0.7354513966087775,0.844239669377504,0.7188429460739943,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC,1
+449,0.39709141737322273,0.03366380127185231,0.8029889869287162,0.32884713009400024,0.9501186350641073,CC(C)(CC)OOC(C)(C)CC,0
+1584,0.5297187633142957,0.03340555772084591,0.7840535964297177,0.1105596060794374,0.7363404186732568,CN(C)C1CCCCC1,1
+2147,0.5307250558759997,0.05119406446121966,0.8198281302826532,0.844638644550785,0.7514833108399722,Cc1ccc(cc1N=C=O)N=C=O,0
+1934,0.5327507986337401,0.04000205656708872,0.7676385979930546,0.6957017572008126,0.7510746372580522,Cc1[n]coc1C#N,0
+2038,0.5773119208512312,0.05242999132020365,0.9080760332745232,0.6919976035744457,0.8002331189650237,Cc1cc(c(O)cc1)-[n]1[n]2c3ccccc3[n]21,0
+3085,0.5302581300940834,0.20891529496874117,0.8142774841480539,0.1699464710270476,0.755142202292538,S=c1[nH]c2ccccc2[s]1,0
+907,0.38348992363011103,0.034004409178256756,0.7412843120626682,0.844402934933582,0.721320484242269,CCC(=O)CC(=O)CC,1
+3140,0.5378158555398338,0.08701425771280197,0.8015088924068292,0.9946941350401215,0.7415013020806617,[O-][N+](=O)c1cccc(Cl)c1,0
+400,0.38130230830498313,0.05534414538939558,0.8786789387584536,0.6921583432721976,0.9511051430066809,CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O,0
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