SMILE
stringlengths 1
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stringlengths 3
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COc1ccc(OC)c(C=C2C(=O)NC(=NC(C)=O)N2C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][=O][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1 | [C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][O] |
C=CC1(C)CC(OC(=O)N2CCc3cc(OC)ccc3C2=O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | [C][=C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][C][Ring2][Ring2][Ring1][O] |
O=c1c2cnn(Cc3ccccc3)c2ncn1N=Cc1ccc2c(c1)OCO2 | [O][=C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
CP(=O)(O)C1(O)CC(N)C1 | [C][P][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][N][C][Ring1][=Branch1] |
Cc1ccc(NC(=O)c2cnon2)cc1 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][=C][Ring1][=C] |
O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1cccc([N+](=O)[O-])c1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(N)cc2)N2C1=NC1CCCC12 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][=Branch2][=N][C][C][C][C][C][Ring1][Branch1][Ring1][Branch2] |
COc1ccccc1N1CCN(CCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][Ring2][C][C][N][C][=N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][=C][Ring1][P][Br][C][C][Ring2][Ring1][O] |
COC(O)=NCCn1cc(-c2cc(N=C(O)c3cccc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)c1=O | [C][O][C][Branch1][C][O][=N][C][C][N][C][=C][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][S][=O] |
CCN(CC)c1ccc2c(Nc3ccccc3)c(C=O)c(=O)oc2c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
Cc1cn(Cc2cn(CCCC(F)(F)P(=O)(O)O)nn2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring1][=C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][C][F][Branch1][C][F][P][=Branch1][C][=O][Branch1][C][O][O][N][=N][Ring1][#C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#Branch1][=O] |
CCC(C)CCCCCCCCCCC(=O)OC(c1cnco1)c1nc(C(O)CC(O)C(O)C(C)O)co1 | [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][O][=C][O][Ring1][#C] |
CCN(CC)CCCOc1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C] |
CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] |
Oc1ccccc1C=Nc1nnc(SCc2nnc(-c3ccc(F)cc3)o2)s1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][S][Ring2][Ring1][Ring1] |
COC(=O)c1cc2occc2n1CC(=O)Nc1cc(OC)cc(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] |
CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4F)c3)nc2s1 | [C][C][Branch1][C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][N][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C] |
COc1ccccc1-c1noc(Cn2nc(CC(=O)O)c3ccccc3c2=O)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][=N][Ring2][Ring1][Branch1] |
CC(O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 | [C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][=N][O][Ring2][Ring1][C] |
COc1ccccc1C=NNc1cc(C)nc2ccc(C)cc12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][N][Ring1][#Branch1] |
COC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(C)cc2)n1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][C][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] |
COc1ccc(-c2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][#Branch2] |
CC(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)C(=O)O | [C][C][Branch1][C][C][Branch2][Ring1][#C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][=Branch1][C][=O][O] |
N#CC1(n2cc(C(NC(=O)c3ccc(S(N)(=O)=O)cc3)C3CCCCC3)nn2)CC1 | [N][#C][C][Branch2][Ring2][#C][N][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][N] |
CCON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1(C)CNC1CC1 | [C][C][O][N][=C][C][N][Branch2][Ring2][O][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=N][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][=N][Branch1][C][C][C][N][C][C][C][Ring1][Ring1] |
O=C(NC(=Cc1ccc(Br)cc1)C(=O)N1CCOCC1)c1cccs1 | [O][=C][Branch2][Ring1][=N][N][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)=O)cc2Br)n1 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Br][=N][Ring2][Ring1][Ring2] |
O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] |
CC(C)Nc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1 | [C][C][Branch1][C][C][N][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][Ring2][Ring1][=Branch1] |
Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][O][C] |
Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(CC3CC3)c[nH]2)cc1 | [C][C][=C][C][Branch1][#C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=N][C][=C][Ring1][=C][C][=C][C][=C][Branch1][S][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=C][NH1][Ring1][=Branch2][C][=C][Ring1][#C] |
O=C(CCCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] | [O][=C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1] |
O=c1ccn(CCOc2ccc(-c3ccccc3)cc2)c(=O)n1Cc1ccccc1 | [O][=C][C][=C][N][Branch2][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCC3)c2c1 | [C][N][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][=C][Ring1][=C] |
CCOC(=O)c1c(-c2cc3ccc(OC)cc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C] |
CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3cc(C)ccc23)c(O)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] |
O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Br)cc3)C2=O)cc1 | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1] |
CC1(C)C2CCC1(CS(=O)(=O)N1CCC(Nc3ccc(C(F)(F)F)cn3)CC1)C(=O)C2 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring2][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][N] |
CC1(C)C(C=C(Cl)Cl)C1C(=O)NN=Cc1ccccc1F | [C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)NC(C)(C)C)(C2)C3 | [C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring2] |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)SC(C)C | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][S][C][Branch1][C][C][C] |
CC1CC2OC2CC(O)C=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | [C][C][C][C][O][C][Ring1][Ring1][C][C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2] |
C#CCC(C(=O)NC(C=CC(=O)OC(C)C)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O | [C][#C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C][=O] |
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCc1cnc(N)[nH]1)=NO2 | [C][O][C][=C][Branch1][C][Br][C][Branch1][C][O][C][Branch1][=Branch1][C][=C][Ring1][Branch2][Br][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][Branch1][C][N][NH1][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] |
Cc1cccc(C=CC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch2] |
N#CC(=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N | [N][#C][C][=Branch2][Ring1][O][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][#N] |
O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(-c4cnn[nH]4)ccc3N2)c1=O | [C][C][Branch1][C][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=C][Branch2][Ring1][=C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][N][=N][NH1][Ring1][Branch1][=C][C][=C][Ring1][O][N][Ring1][P][C][Ring2][Ring1][=N][=O] |
N#CC1(CCCN2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2Cc2ccccc21 | [N][#C][C][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S] |
COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C | [C][O][C][C][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Branch2][Ring2][Branch2][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C][C] |
CC(CC1COC(N)=N1)c1cccc(C(F)(F)F)c1 | [C][C][Branch1][N][C][C][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
CC(C)=CC1CC(=[N+]=[N-])C(=O)C1(C)C | [C][C][Branch1][C][C][=C][C][C][C][=Branch1][Ring1][=N+1][=N-1][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C] |
C=CCc1ccc(OC(=O)c2ccccc2O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2O)c1 | [C][=C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch2][Ring1][N][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][Ring2][Ring1] |
CC(C)N1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | [C][C][Branch1][C][C][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][Ring2][Ring1][Ring1] |
Cc1nn2c3ccccc3nc2n(C)c1=O | [C][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][Ring1][=C][=O] |
Cc1ccccc1SC1=C(O)CC(COc2cccc3ccccc23)(c2ccccc2)OC1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Branch1][C][O][C][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch2][=O] |
COc1ccc(C#N)cc1COc1ccc(Cl)c(C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] |
C[N+]1(C)CCCC(OCC(O)(c2ccccc2)c2ccccc2)C1 | [C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2cccnc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
Oc1ccc2oc(Cc3ccccc3)cc2c1CN1CCOCC1 | [O][C][=C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][N][=C][Ring1][S][C][N][C][C][O][C][C][Ring1][=Branch1] |
Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring2][N][C][O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][N][Branch1][C][O][C][=O][C][=C][Ring2][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring2][Ring1] |
CC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1 | [C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][Cl][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][=N][Ring1][P] |
Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCCC3)nn2c1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][=N][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2][C] |
CCOC(=O)c1cc(Cc2ccc(Cl)cc2Cl)c(=O)n2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=Ring1][S][C][C][C][Ring1][Branch1] |
CC(=O)c1ccc(C2=C(C(C)C)c3cc(C(C)=O)c(C(C)=O)cc3C2(C)C)cc1C(C)=O | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][N][C][Ring2][Ring1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][C][=O] |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCOC1=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][O][C][Ring1][=Branch1][=O] |
Nc1nc(Nc2ccc(C(=O)O)cc2)sc1C(=O)c1cccnc1 | [N][C][N][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][C][=Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CCCN4CCCC4=O)CC3)nc2)c1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][=N][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][P][N][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][=Branch2] |
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] |
Cc1nc2ncnn2c(O)c1NC(=O)c1c(-c2ccccc2Cl)noc1C | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C] |
COC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][N][=C][Branch1][C][N][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][N][=Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CC(C)=CC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][O][C][Ring1][=Branch1] |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1 | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] |
NC(Cc1ccccc1)C(=O)N1CCCCC1c1nc(-c2ccccc2)c[nH]1 | [N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O] |
CC1CCc2c(sc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring2][Ring2][S][C][N][=C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch2] |
COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][#N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][Ring1][N][C][Ring2][Ring1][C][N][Ring1][#Branch2][C] |
O=C(O)CNC(=O)c1ccc(-c2c(C=Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch1][P][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][N][Ring2][Ring1][O][Ring1][N][C][=C][Ring2][Ring1][P] |
CNC(C)Cc1ccc(SC)cc1 | [C][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] |
CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][S][Ring1][Branch2][C][=C][Ring1][P] |
COc1ccc(-c2cnc3ccccn3c2=O)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P] |
CC(=O)Oc1cccc(C(=O)N(O)CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring2][Ring1][=Branch2] |
CCOC(=O)CNc1nc(-c2ccncc2)nc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] |
Cc1nc2ncnn2c2c1CCN2CC(C)(C)C | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nc2ccc(CN(C)C)cc2n2c(-c3ccccc3Cl)nnc12 | [C][C][=N][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring2][Ring1][Branch2][Ring1][N] |
CCOc1cc(C(=O)N2CCNC(=O)C2)cc(Br)c1OC | [C][C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][Branch1][C][Br][=C][Ring1][S][O][C] |
O=C(CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)NC1CCCCC1 | [O][=C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] |
O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] |
COC(=O)CCCC1C2CCCN3CCCC(CN1C(=O)C(C)(C)C)C23 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][N][C][C][C][C][Branch1][P][C][N][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][Ring1][=C] |
CC1OC(c2nc3c([N+](=O)[O-])cccn3n2)=CC(O)C1O | [C][C][O][C][Branch2][Ring1][Branch1][C][N][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][N][Ring1][=Branch2][N][=Ring1][N][=C][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O] |
Oc1c(I)cc(C=NOc2ccccc2)cc1I | [O][C][=C][Branch1][C][I][C][=C][Branch1][N][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][I] |
Cc1ccc(-c2nonc2NC(=O)c2ccco2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] |
O=C(CCCc1ccccc1)C(F)F | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F] |
Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2cncn2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][N][=C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
COc1ccc(C)cc1NC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1C | [C][O][C][=N][C][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][=C][Ring1][S][C][=C][N][=C][Branch1][#Branch2][N][C][C][Branch1][C][F][C][Ring1][Branch1][N][=C][Ring1][O][C][N][C][=Branch1][C][=O][O][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][P][C] |
CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O | [C][C][C][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][O][C][=Ring2][Ring1][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=N][O] |
Cc1cc(OCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl | [C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O][Cl] |
CCCCCCCCCCOC(=O)C=Cc1cccc(O)c1 | [C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
CCOC(=O)c1nc(Nc2ccccc2)c2ccccc2n1 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P] |
Subsets and Splits