input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CC6=O.N16CCC2(CC1)C[C@H](N4C(O)=NCC5c1cc(C(O)=N[C@H]3CCCCN=C3O)ccc1O2.C47.c17ccccc1.c15ccccc1 | [
651.3420695400001,
0.42105263157894735,
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6,
10,
48,
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0,
0,
3,
3,
3,
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0,
1,
1
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O=C45.c15cc(S3(=O)=O)ccc1O.N13CCCC1.N14CC2CCC1C2 | [
350.13002818399997,
0.5882352941176471,
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24,
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2,
3,
1,
0,
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CN=C(O)N=C(O)[C@@H]52.O45.C43=O.c13ccc6c(F)c1.N6(C)C.c12ccccc1 | [
373.14378434,
0.21052631578947367,
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2,
8,
27,
5,
0,
0,
0,
0,
2,
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Cc1ccc3cc1.C3C4N=C(O)CN.c14ccccn1 | [
269.152812228,
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20,
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0,
0,
0,
1,
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0,
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CS5.C54.c14ccc2oc(Br)c6c2c1.c16ccccc1 | [
331.987048136,
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19,
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0,
0,
0,
2,
1,
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O=C32.c13coc(Br)c1.c12cc(Br)sc1Br | [
411.7403866360001,
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15,
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0,
0,
0,
0,
2,
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CC2(C)C4=O.O25.c15cccc(Cl)c1.N14CCC3CC1.C3(=O)O | [
325.10808579999997,
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22,
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1,
1,
0,
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0,
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1
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CCC(O)=NC1CCCN3C1.c13ccc5nn1.C45=O.N4C | [
291.16952491200004,
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Cc1[nH+]n(C)c(Cl)c13.C43.N14CCC6CC1.C6C5.[NH+]15CCOCC1 | [
342.21754213218,
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CN(C)S(=O)(=O)N1CCN4CC1.c14c([N+](=O)[O-])cc3cc1[N+](=O)[O-].C3(F)(F)F | [
427.077338892,
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C[C@@H]1CCN5C[C@@H](C)C1.C5(=O)C4.n14c(O)nc2ccccc21 | [
301.179026976,
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1
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[NH3+]CC4.N4=C1Nc2ccccc2Oc2ccccc21 | [
254.12878855209,
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19,
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CCC5.c15[nH]c2cc4ccc2c13.C4(=O)O.C3(C)=O | [
245.10519334,
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0,
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1,
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N=C(CC3NO.N32.c12ccccc14.C4(F)(F)F | [
247.093246664,
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CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S%15(=O)=O)c2)C1.N%19%15.C%19C%26.O%26%42.C%42C%23.O%23%11.C%11C%21.N%21C(O)=NCC%34.N%12%34%33.C%33CN=C(O)N6.C6C%39.O%39%10.C%10C%25.O%25%41.C%41C%14.N%14%37.S%37(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.C%12(=O)CC%49.O%49%48.C%48C%28.O%28%31.C%31C%13.O%13%27.C%27C%18.O%18%40.C%40C%43.O%43%32.C%32CC%46=O.N%46%29%24.C%29CN=C(O)N%38.C%38C%16.O%169.C9C%17.O%17%36.C%36C%47.N%478.S8(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.C%24CN=C(O)N%30.C%30C%45.O%457.C7C%22.O%22%44.C%44C%35.N%35%20.S%20(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1 | [
2616.7778371719996,
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171,
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CC4.C14=C7/C2=C\C=C%10\C8=C(/N)Cc3[nH]c(c%11c35/C=C/C%12=C/6C(N)CC1N29.C7.C%10.C8.C%11.C5.C%12C.C6.C9 | [
474.372247472,
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35,
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0,
2,
2,
0,
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CC3C.C13C(=C2OCC(C)(C)CO2)CC4N1O9.C64=O.O68.C87%10.c17ccccc1.c1%10ccccc1.C95.c15ccccc1 | [
541.282823348,
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3,
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2
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[N-]=[N+]=Nc1nc2cccc7c2c%10c15.S79.c19cccc2ccccc12.S%106.c16cc2ccccc2c2ccccc12.S58.c18cc2cccnc2c2ccccc12 | [
745.142858864,
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NC3.[C@@H]13CC(=O)N4C1.C4C5.c15ccc(F)cc1F | [
254.123069572,
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CO5.c15ccc(C(O)=Nc2ccc6c(F)c2)cc1S4(=O)=O.n16ccnc1C.N4(C)C | [
432.126754372,
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Cc1ccc(C)c(C=4c1.C=4c1onc(C)c1S5(=O)=O.N15CCC[C@H](C(O)=Nc2nc(C)cs2)C1 | [
500.15519737600005,
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CC5.O65.C6(=O)C1=C2C(=O)[C@H]3CC[C@@H]4CCC[C@@H]4[C@@]3(O)CC[C@@]23C=C[C@@H]1O3 | [
358.178023932,
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OC2.C12CCCCN13.c13ccccc1Br | [
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CCCN=C(O)C[C@H]3C#N.c13ccc2cc1.C2(C)(C)C | [
272.188863388,
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Cc1c5cc([N+](=O)[O-])cc1[N+](=O)[O-].C45=O.N43C.c13ccc(Cl)nn1 | [
351.03704609999994,
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CCCCCC6.O68.c18c9cccc1C=5.C=5c1nc2ccccn2c(=O)c17.c17ccc4cc1.C4(F)(F)F.O9C | [
522.2130274479999,
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CC%16(C)C.c1%16cc%15cc%19c1.c1%19c2nc(c%12c3ccc([n-]3)c9c3nc(c%18c4ccc1[n-]4)C=C3)C=C2.c1%12c2nc(c%22c3ccc([n-]3)c%21c3nc(c8c4ccc1[n-]4)C=C3)C=C2.c1%22cc%20cc%13c1.C%20(C)(C)C.C%13(C)(C)C.c1%21cc(C#N)cc(C#N)c1.c18cc%14cc%11c1.C%14(C)(C)C.C%11(C)(C)C.c19cc%17cc%10c1.C%17(C)(C)C.C%10(C)(C)C.c1%18cc(C#N)cc(C#N)c1.C%15(C)(C)C.[Cu+2].[Cu+2] | [
1744.7255363919999,
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CCCCC(C3CC.N53.C56=O.c16n[nH]c4n1.C14CC1 | [
264.195011388,
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19,
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1,
0,
1,
0,
1,
1,
1,
0,
1
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O=C1c2ccccc2C(=O)N16.C64.[C@H]14CN5C(=O)O1.c15ccc7cc1.n17ccccc1=O | [
415.1168206439999,
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CCCC4.[C@@]134CC(C)=C(C)C[C@@H]12.C3(=O)[O-].C2(=O)[O-] | [
252.13725627982,
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1,
0,
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0,
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Cc1cccc(C(O)=NC2CCCN4C2)c1O.c14ncccn1 | [
312.15862588,
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CC[C@H]2C(C)C.N12CCC[C@H](N)C1 | [
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0,
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1,
1
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CC(C)CCCC(C)CCC3CCC(C)CCCC(C)C.n13c2cc(Br)ccc2c2ccc(Br)cc21 | [
617.223174768,
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CC4.N14CCC5C[C@H]1C.N15CCN3CC1.C3(C)C | [
253.25179799199998,
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2,
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2
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Fc1ccc7cc1.C67.N16CCOC4C1.C4C5.c15ccccc1.O=C(O)C(F)(F)F | [
413.16140647599997,
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CC[C@H](C)N=C(O)CC4.c14nc3cs1.c13ccc(F)cc1 | [
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CCC=3.C=3CC6C(=C(N)N)N4CN1CCOC2CCCC21.N67.C7(C)C5.O5C.C4(C)CCC[C@@H](C)CC | [
507.45122606399997,
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Cc1ccc(Cl)cc1N=C(O)[C@@H]1CCCN12.S2(=O)(=O)c1ccc(Cl)s1 | [
417.99793973199996,
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1,
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0,
1,
1
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CC(O)=NC(C)C(O)=NCC2C(C)C.N12CCN(C)CC1 | [
298.2368762,
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1,
1,
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CC3=O.O32.C24.C14(C)[CH+]C1.CS(=O)(=O)[O-] | [
222.056194548,
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CC=2[C@@H]1C[C@@H](C)CC(=O)C13.C=2C4.O4[Si](C(C)C)(C(C)C)C(C)C.C53O.c15cc(C)c([Si](C)(C)C(C)(C)C)o1 | [
562.387363396,
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0,
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CC14CC(=O)CCN1.c14ccc2c(c1)CCO2 | [
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Cc1cc9ccc1%12.C79=O.N78.c18ccccc1F.N%10%12.C%10(=O)C3C.N13CCC6CC1.C%116=O.N1%11CCCC1C(O)=Nc1cccc4c1C.C54=O.N5(C)C | [
684.34354676,
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CC2.c12onc(C)c1C(O)=Nc1cccc4c1.C4C3=O.O3C | [
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CO3.c13ncccc14.C54=O.O56.C68.c18cccc2c1.O72.C7C(F)(F)F | [
341.087492588,
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2,
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O=C(O)CC1.C1CC2=O.C2CCl | [
192.055321956,
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CC6=O.N16CCN4CC1.c14c(Cl)cccc1N=C(O)C=7.C=7c1ccc5o1.c15ccc(F)c(Cl)c1 | [
501.102225144,
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34,
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1,
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CC3C.c13cc(=O)n2c(n1)SC[C@H]2CC(O)=N[C@@H]1C[C@H](C)CC(C)(C)C1 | [
377.213698232,
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3,
6,
26,
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1,
1,
2,
0,
1,
1,
1,
0,
1
] |
CC4.n14c6nc2cc9ccc21.C86.N18CCC(C)CC1.N79.C75=O.c15ccc(F)cc1 | [
394.21688970400004,
0.391304347826087,
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4,
6,
29,
5,
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0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC8.[C@H]18O[C@@H]4CC17.n14cnc2c(N)ncnc21.O67.C65.c15ccccc1[N+](=O)[O-] | [
384.15460312,
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0,
1,
1,
1,
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3,
0,
1,
1
] |
CCCC6=O.c16ccc3cc1.N53.C5(=O)CCC4=O.c14ccc(C)cc1 | [
337.167793596,
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4,
25,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@@H]1Cc2cc(C(O)=NCC4ccc2N15.c14[nH+]ccn1C.S5(C)(=O)=O | [
363.14853801608996,
0.4117647058823529,
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8,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
O=C3C=4.C=4c1cccc([N+](=O)[O-])c1.O32.c12cccnc1Br | [
347.974568868,
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7,
21,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=Cc1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCN4C3.C54=O.O56.C6(C)(C)C | [
439.1453439,
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31,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CN3.S3(=O)(=O)c1cccc(C(O)=Nc2ccc(C)cc2C)c1 | [
318.103813436,
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2,
2,
6,
22,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=C1N=C2C[C@@H]4CC(=O)[C@H]2[C@@H]6[C@H]15.c14cccs1.c16cc9c([O-])c([N+](=O)[O-])c1.O9C.C75=O.O78.C8C | [
483.1231456559099,
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1,
1,
2,
1,
1,
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1,
0,
1
] |
CN5.C5[C@@H]2O.c12nc3nc4c1C.O3C.O4C | [
227.126991404,
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CCS(=O)(=O)CC%10C9.O96.c16ccc7cc15.N17Cc2cc%11sc2C1O.c1%11ccc(Cl)cn1.O5C.O8%10.C8(=O)CN | [
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N=C(O)C6.C16CCN5CC1.C53=O.c13cc4ccc1F.C4(F)(F)F | [
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CCC4.c14ccc5cc1.N5C(O)=Nc1ncc(C(O)=Nc2c(C)cc(C)cc2C)s1 | [
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Cc1cc(C=6cc(C)c1N=c1ccnc5[nH]1.C=6C#N.N53.c13ccc(C#N)cc1.O=C(O)C=4.C=4C(=O)O | [
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CO8.c18cccc5c1.N54.c14ccc2c(ccn2C6=O)c1.O67.C7(C)(C)C | [
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CN54.C46.C16(O)CCCC1.C53=O.c13ccc7c(Cl)c1.O78.c18ccccc1C#N | [
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CC1Cc2cc(C=3cc(Cl)c2O1.C=3CN | [
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CN5.C53=O.c13ccc6cc1.C76.N784.C8CCO.c14ccccc1 | [
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CN3C.C3CN=C(O)C2C4.c14ccncc1.c12ccccc1 | [
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CCCC%10.N7%10%11.C%11CCN.C7(=O)C5.N15C[C@H]9[C@@H]4[C@@H]18.c19cc6c2c(c1)OCO2.C6O.C4(=O)O.C8C%12.c1%12ncccn1 | [
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CC45.N42.C23.c13ccccc1.C15(C)CC1 | [
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CC7.O7%10.c1%10ccc6cc1.O96.C98.c18ccc5cc1.C5(=O)N=Nc1c(O)[nH]c2ccc(F)cc12 | [
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Cc1c4sc2[nH]c3nc(=O)c12.C54=O.N58.c18ccc(Cl)c6c1.C6(F)(F)F.C73.N7(C)C | [
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c1ccc9cc1.C9C8.O86.c16cncc2nnc7n12.c17ccc2c(c1)CCO2 | [
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CO3.C34C2=O.c12cnccn1.C14CC1 | [
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NC3C2N(Cl)Cl.c13ccc(O)cc1.c12ccc(O)cc1 | [
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CO5.C15(C(O)=Nc2cccc4c2)CCNCC1.c14ncon1 | [
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Cc1ccc(S9(=O)=O)cc1C.N19CCC5CC1.C65=O.N68C.C84.c14cccc7c1.C7(F)(F)F | [
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CC6=O.O64.C4CCC=5.C=5CC=8.C=8CCCCCCCCC7CCCCCCCCC=3.C=3CC=%11.C=%11CCC2.O92.C9(C)=O.O%107.C%10(=O)CCC1.N1(C)C | [
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CN3C.C32.c12cc(C#N)ccc1F | [
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C[C@@H]1C[C@@H]5CCN14.c15ccccc1.C43=O.c13cccs1 | [
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Cc1ccc%11cc1.C6%11.N16CCN7CC1.C75=O.c15ccc8o1.C98.O9%10.c1%10ccc(F)cc1 | [
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CN6C.C65=O.c15cccc8n1.N78C.C74.c14nc2ccccc2n1C | [
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CN5.C15CC4C12CCCCCC2.O43.c13ccc(Br)cc1Cl | [
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CO5.c15cc6c2c(c1)CCO2.c16cc(Cl)ccc14.O4C | [
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CO4.c14ccc3o1.C35C[N+](=O)[O-].c15ccccc1 | [
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O=C67.c16ccccc1.c17ccc2c(c1)=N[C@H]3[NH+]=2.S53.C54.c14ccc[nH+]c1 | [
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CO7.c17ccc6cc1.c16cc5c2c%11c9oc2c1.O%105.C%10(C)=O.c1%11cccs1.N%12%139.C%12%14=O.c1%14ccccc1Cl.C%138=O.c18ccccc1Cl | [
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Cc1ccc%13cc1Cl.O8%13.C18C(C)(C)C%14C1(C)C.N%12%14.C%129=O.c19ccc%11cc1.N%17%11.C%17CCC%16.O%16%10.C%10C(O)=NC(C%15=O)C(C)(C)C.N1%15CC(=O)CC1C(O)=N[C@@H]6C.c16ccc7cc1.c17scnc1C | [
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NC3C(O)=NC1CCC2(CCCCC2)CC1.C13CCC1 | [
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CC5.c15nsc7n1.N17CCCN6CC1.C64.c14cc(Cl)cc8c1O.C8(C)=O | [
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C[C@@H]1C[C@@]12C.[C@@H]32N.c13ccc(Br)o1 | [
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CCC3.O32.c12ccccc1N=C(O)CN=C(O)C=4.C=4c1ccccc1 | [
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CO8.c18ccc4cc1.C14C=C2CNS(=O)(=O)C2CC17.O67.C65=O.c15ccc(Cl)cc1 | [
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CC4.O43.c13ccc(C(O)=Nc2ccc(Br)cn2)cc1Cl | [
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CCC4.O46.c16ccc5c(O)c1.C75.N732.C3C.C2C(O)=NC(C)C | [
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CC3C2.c12ccco1.N34.S4(=O)(=O)c1ccc5s1.C5(=O)O | [
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CC3.C135CNCCO1.c15ccccc14.O4C | [
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O=C8O.C18CCC(N=C(O)c2ccc(F)c3ccn6c23)CC1.C69.c19ccc7cc1.c17ccccc1 | [
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CN3.C3(C)(C)C(O)=NC(C)CC2.c12ccco1 | [
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O=C1OC(c2cc(Cl)ccn2)=NC1=3.C=3c1cc2c(cc1[N+](=O)[O-])OCO2 | [
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CC(C1C(=N)O.C1(C)C(O)O | [
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CC5.C15CCCCN12.C23C(C)N.c13ccccc14.O4C | [
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