SMILE
stringlengths 1
100
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stringlengths 3
558
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|---|---|
COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)OCCO6)nn34)ccnc2c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=N][N][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][S][=C][C][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] |
O=C1N=Cc2ccccc21 | [O][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
N=C(N)NCC(O)(P(=O)(O)O)P(=O)(O)O | [N][=C][Branch1][C][N][N][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O] |
CN(CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCc1ccccc1 | [C][N][Branch2][Ring2][=Branch2][C][C][#C][C][C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][S][C][C][C][S][Ring2][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC(F)(F)F)cc1 | [C][N][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] |
O=C(O)Cc1ccc(Cn2cnc3c2NC=NCC3O)cc1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] |
CC1CN(C(=O)N(c2ccccc2)c2ccccc2)C(C)CN1C(=O)N(c1ccccc1)c1ccccc1 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1Cl | [O][=C][Branch2][Ring1][Branch2][N][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)n1 | [C][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][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][Ring1][P][C][Ring1][S][=N][Ring2][Ring1][#C] |
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Br | [O][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
O=C(c1cccc(Cl)c1Cl)N1CCc2c(ncnc2-c2ccccc2)C1 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][C][=C][Branch1][#C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
Cc1ccc(NC(=O)N(CCCN2C3CCC2CC(n2c(C)nc4c2CCN(C(=O)C2CCCC2)C4)C3)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][N][Branch2][Ring2][P][C][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][=C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][N] |
CN(CCCNC(=O)Nc1ccc(C(F)(F)F)cc1)CCCOc1ccc(Br)cc1Br | [C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br] |
COc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2n[nH]c(=S)n2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2][O][C] |
Cc1cc(C)c(CNC(=O)NCC2COc3ccccc3C2)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] |
CCOC(=O)C1CCC(C(=O)N2CCC3(C)c4cccc(O)c4CC2C3(C)C)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring1][N][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2] |
CCON=C(CCN1CCN(c2ncccn2)CC1)c1ccccc1 | [C][C][O][N][=C][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] |
CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2 | [C][C][C][N][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccc(O)c(O)c1 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
CN(C)C(=O)C(NC(=O)C(Cc1ccccc1)CN(O)C=O)C(C)(C)C | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][O][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cccc2c1OCC(Cc1ccc(OCCN3CCCCCC3)cc1)N(S(=O)(=O)c1ccc(C)cc1)C2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring2][C] |
CCC(N=C(O)c1cc(C(=O)NCC2CC2)n2c1COCC2)c1ccccc1Cl | [C][C][C][Branch2][Ring1][S][N][=C][Branch1][C][O][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][C][=Ring1][N][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCCCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | [C][C][C][C][C][C][C][C][C][C][Branch1][Ring2][N][=N+1][=N-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#C][=O] |
Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21 | [C][N][C][=C][Branch2][Ring2][=Branch2][C][=C][Branch2][Ring1][#Branch2][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Branch1][Ring1][C][N][C][Ring1][=C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] |
Cc1ccc(C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=NO)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][=N][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=N][O][C][=C][Ring2][Ring1][O] |
CCC1COCCN1c1nc2c(c(-c3ccc(NC(O)=Nc4ccc(C)nc4)c(F)c3)n1)C(=O)N(CC)CC(C)(C)O2 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][C][N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][S] |
COc1cc(OC)cc(C(=O)NC(NC(=NC#N)Nc2ccc(Cl)nc2)C(C)(Cl)Cl)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][N][C][=Branch1][Ring2][=N][C][#N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][Cl][Cl][=C][Ring2][Ring1][=N] |
COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1][O][C] |
Cc1ccccc1C(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] |
COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][N][=Ring1][S][=C][Ring2][Ring1][=Branch1] |
CCCCCCCCCCCC(=O)NCCO | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O] |
CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][Cl] |
Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2c(F)cccc2F)on1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C] |
Cc1ccccc1CC(=O)NCC1CCCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
O=[N+]([O-])c1cccc(Oc2cnccn2)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] |
CCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1 | [C][C][C][C][=N][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch1] |
O=C(c1csnn1)N1CCC2(CCCN(c3ccncc3)C2)CC1 | [O][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring1][P] |
COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
CCCN(C(=O)NC(CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2Cl)c1 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N] |
CC(C)CC1COc2cccc(N3CCCC3CO)c2S(=O)(=O)N1 | [C][C][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2] |
O=C(O)CN(CC1CSC(c2ccccc2)N1C(=O)c1ccccc1)C(=O)c1c(F)c(F)c(F)c(F)c1F | [O][=C][Branch1][C][O][C][N][Branch2][Ring1][#C][C][C][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F] |
CN1C(=O)Cc2ccc(-c3csc(CC(C#N)NC(=O)C4NC5CCC4C5)c3)cc21 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][C][C][=C][S][C][Branch2][Ring1][#Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N] |
NNC(=O)c1cnc(N)s1 | [N][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][S][Ring1][=Branch1] |
Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] |
CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]c(=NC(=O)c1ccc(C=Cc3ccccc3)s1)n2CCC(N)=O | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch2][Ring1][=Branch2][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][N][Ring2][Ring1][=Branch1][C][C][C][Branch1][C][N][=O] |
Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)CC4)cc2)s1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][O] |
Nc1nc(Nc2ccccc2)nc2c1ncn2C1OC(CO)C(O)C1O | [N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] |
O=C1C=C(c2cc(Cl)cc(Cl)c2)CC(c2ccc(F)cc2)C1 | [O][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
O=C(NC(CC1=CCCCC1)c1ccc2ccccc2c1)C(F)(F)F | [O][=C][Branch2][Ring1][N][N][C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CC(C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(CO)c1ccc(F)c(F)c1 | [C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CCOc1cc(Cl)c(CN2CCC3(CCCNC3=O)C2)cc1OC | [C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][=Branch2][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] |
CCN1CC(C(=O)N2CC(C)C(O)(c3ccc(F)cc3F)C(C)C2)C(c2ccc(F)cc2F)C1 | [C][C][N][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C][Ring1][P][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][S] |
Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][O] |
Cc1cc(NN=Cc2ccc(NS(C)(=O)=O)cc2)c2cc3c(cc2n1)OCO3 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][=C][C][=C][C][=Branch1][=Branch2][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2][O][C][O][Ring1][Branch2] |
CCOc1cc(NC(=O)N2CCC(O)(CC(CC)CC)CC2)cc(Oc2ccc(F)cc2)c1 | [C][C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][C][Branch1][Ring1][C][C][C][C][C][C][Ring1][=N][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C] |
COc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] |
COc1ccc2c(ccc(=O)n2CCN2CCC(NCc3cnc(C)c(C#N)c3)CC2)n1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][C][C][C][Branch2][Ring1][C][N][C][C][=C][N][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][C][Ring1][P][=N][Ring2][Ring1][=C] |
CCOCC1CN(S(C)(=O)=O)Cc2cnn(C)c21 | [C][C][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Ring1][=C] |
Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)N1CCOCC1)OCO2 | [O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][C][O][Ring2][Ring1][#Branch1] |
Oc1ccc(-c2cnn(-c3ccccc3-c3ccc(O)cc3)n2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
CCCCCCCCCCOCCCCc1cc2cn(C3CCC(CO)O3)c(=O)nc2o1 | [C][C][C][C][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][N][Branch1][N][C][C][C][C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][=C][O][Ring1][P] |
O=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1 | [O][=C][Branch1][C][O][C][C][C][N][C][C][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] |
CN(C)CCCOc1ccc(C(=O)C=Cc2ccccc2)cc1 | [C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1 | [O][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] |
COC(=O)CCC(=O)N(C)c1cccc(OCc2ccc3ccccc3n2)c1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C] |
CC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NCc1cccs1)C(C)C | [C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C] |
COc1ccc(OC)c(C2=CC(=O)CC(c3ccc(F)cc3)C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] |
c1ccc2[nH]c(-c3ccc(C4CNCCO4)cc3)nc2c1 | [C][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][C][N][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] |
CC(C)CCCC(C)C1CCC2C3C=C4N=C(N)OC45CCCCC5(C)C3CCC12C | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][=C][N][=C][Branch1][C][N][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][#C][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C] |
COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)N1CCCc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CC1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
O=C(O)C1(Sc2nccc3ncccc23)CCC1 | [O][=C][Branch1][C][O][C][Branch1][S][S][C][=N][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][#C] |
CC(O)C1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)CC12 | [C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][N+1][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=C][Ring2][Ring1][O] |
N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1 | [N][#C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C] |
Cc1sc(NN=Cc2ccc3c(c2)OCO3)nc1-c1ccccc1 | [C][C][S][C][Branch2][Ring1][Ring1][N][N][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] |
CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Ring1][#Branch2][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] |
CCC(=O)NC(C)c1cc(Cl)c2ccccc2c1O | [C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O] |
CC1CCc2c(sc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring2][#Branch2][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][=N] |
CCOC(=O)C1CCCN(C(=O)c2cc(OC)ccc2Br)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br][C][C][Ring2][Ring1][C] |
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCCC1)c1ccc(Br)cn21 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][Branch1][C][Br][=C][N][Ring2][Ring1][Branch1][Ring1][#Branch1] |
CC(=O)N(c1ccccc1C)c1ccccc1C | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
Cn1c(S)nnc1-c1sc2ccccc2c1Cl | [C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] |
CC(N=C(O)Nc1cc2[nH]nc(S(C)(=O)=O)c2cn1)c1ccccc1 | [C][C][Branch2][Ring1][=C][N][=C][Branch1][C][O][N][C][=C][C][NH1][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2][C][=N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)c1c(O)c(Cc2c[nH]c3ccccc23)nc2c3c(ccc12)CCCC3 | [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][C][C][C][C][Ring1][=Branch2] |
O=C(NN=Cc1ccc(N2CCOCC2)o1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][Branch1][N][N][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC1(C)Cc2c(-c3ccccc3)c(-c3cccc(Cl)c3)c(CC(=O)O)n2C1 | [C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccccc1OC | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
CC1C=C(NCC2(CO)CCC2)N=C(N)N1 | [C][C][C][=C][Branch1][=N][N][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][#C] |
Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CCc1onc(-c2cccc(OC)c2)c1C(=O)N(C)c1ccc(C(F)(F)F)nc1 | [C][C][C][O][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] |
O=C(Cn1ncc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch1][C][S][C][=N][C][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)N=c4cc[nH]cc4F)cc3)c2C1=O | [C][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=N][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][O][C][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][=C][Ring2][Ring1][#C][C][Ring2][Ring2][=Branch1][=O] |
COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] |
Cc1ncn2c1Cn1ncnc1-c1c(Cl)cccc1-2 | [C][C][N][=C][N][C][=Ring1][Branch1][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#C] |
OC1(C(F)(F)F)CSC(=Nc2ccccc2)N1c1ccccc1 | [O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][S][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNc1nccnc1C1CCN(C(C)C)CC1 | [C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2] |
O=c1cc(CN2CCOCC2)c2ccccc2o1 | [O][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] |
Subsets and Splits